# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa128
_database_code_depnum_ccdc_archive 'CCDC 2111058'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         C4H4ClCuIN3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         1280000(40000)

_cell_length_a                   4.0319(3)
_cell_length_b                   16.091(13)
_cell_length_c                   10.9872(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.058(6)
_cell_angle_gamma                90
_cell_volume                     711.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    815
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9580
_cell_measurement_theta_min      3.7130
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    7.704
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 0 0.0261
0 -1 15 0.0276
6 0 0 0.0261
1 1 -15 0.0250
0 -23 -1 0.0175
0 23 1 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.507     0.565
         range of gasket transmission (min-max)           0.999     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius =  85.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.6788 0.2456 0.4876 0.0034 -0.3674 0.9300
0.4979 -0.9466 15.2765 0.0078 -0.8761 -0.4821
5.6788 -0.2456 -0.4876 -0.0034 0.3674 -0.9300
1.0142 0.8795 -15.3783 -0.0087 0.9723 0.2337
-0.0280 -22.6712 -0.7796 -1.0000 0.0000 0.0000
0.0280 22.6712 0.7796 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.302
_diffrn_reflns_Laue_measured_fraction_max 0.244
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1299
_diffrn_reflns_point_group_measured_fraction_full 0.302
_diffrn_reflns_point_group_measured_fraction_max 0.244
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.982
_diffrn_reflns_theta_min         3.718
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.302
_diffrn_measured_fraction_theta_max 0.244
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -68.00   0.50    5.00    --   -0.39 178.00-120.00   46
  2  ω    -18.00   4.00   0.50    5.00    --   -0.39  57.00 150.00   44
  3  ω      4.00  31.00   0.50    5.00    --   -0.39 -57.00-180.00   54
  4  ω    -23.00   3.00   0.50   17.50    --   28.16   0.00-150.00   52
  5  ω     11.00  54.00   0.50   17.50    --   28.16 -77.00-150.00   86
  6  ω    -19.00   6.00   0.50   17.50    --   28.16  39.00 167.00   50
  7  ω    -22.00   3.00   0.50   17.50    --  -28.94 -53.00  17.00   50
  8  ω    -88.00 -30.00   0.50   17.50    --  -28.94 134.00 -57.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0015695000
_diffrn_orient_matrix_UB_12      0.0439972000
_diffrn_orient_matrix_UB_13      0.0031871000
_diffrn_orient_matrix_UB_21      0.0597058000
_diffrn_orient_matrix_UB_22      0.0019610000
_diffrn_orient_matrix_UB_23      -0.0591736000
_diffrn_orient_matrix_UB_31      -0.1659661000
_diffrn_orient_matrix_UB_32      0.0011019000
_diffrn_orient_matrix_UB_33      -0.0260796000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                385
_reflns_number_total             463
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+10.2829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.3115(2) 0.3883(2) 0.06563(7) 0.032(3) Uani 1 1 d . . . . .
Cu Cu 0.2057(5) 0.5509(5) 0.06198(13) 0.048(5) Uani 1 1 d . . . . .
Cl Cl 0.5556(8) 0.6807(8) 0.6122(3) 0.0333(9) Uiso 1 1 d . . . . .
N5 N 0.255(3) 0.589(2) 0.4504(8) 0.021(3) Uiso 1 1 d . . . . .
N1 N 0.282(2) 0.598(2) 0.2339(8) 0.021(3) Uiso 1 1 d . . . . .
N7 N -0.045(3) 0.497(2) 0.3211(9) 0.027(3) Uiso 1 1 d . . . . .
H7A H -0.119332 0.480597 0.249656 0.032 Uiso 1 1 calc R U . . .
H7B H -0.110901 0.472403 0.384880 0.032 Uiso 1 1 calc R U . . .
C6 C 0.166(3) 0.556(2) 0.3326(9) 0.015(3) Uiso 1 1 d . . . . .
C2 C 0.481(3) 0.660(3) 0.2526(10) 0.023(3) Uiso 1 1 d . . . . .
H2 H 0.564242 0.684469 0.184456 0.027 Uiso 1 1 calc R U . . .
C4 C 0.447(3) 0.644(3) 0.4605(11) 0.026(3) Uiso 1 1 d . . . . .
C3 C 0.585(3) 0.694(3) 0.3695(11) 0.028(3) Uiso 1 1 d . . . . .
H3 H 0.718675 0.740852 0.383678 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I Cu 2.619(4) 3_565 ?
I Cu 2.665(3) 3_665 ?
I Cu 2.651(7) . ?
Cu Cu 2.640(9) 3_565 ?
Cu N1 2.037(16) . ?
Cl C4 1.795(19) . ?
N5 C6 1.42(2) . ?
N5 C4 1.17(4) . ?
N1 C6 1.38(3) . ?
N1 C2 1.29(4) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C6 1.28(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.43(3) . ?
C4 C3 1.43(4) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu I Cu 60.1(2) 3_565 . ?
Cu I Cu 99.48(19) 3_565 3_665 ?
Cu I Cu 75.7(2) . 3_665 ?
I Cu I 99.49(19) 3_565 3_665 ?
I Cu I 104.3(2) . 3_665 ?
I Cu I 119.9(2) 3_565 . ?
I Cu Cu 60.54(12) 3_565 3_565 ?
Cu Cu I 114.34(12) 3_565 3_665 ?
Cu Cu I 59.3(3) 3_565 . ?
N1 Cu I 109.8(10) . . ?
N1 Cu I 106.4(6) . 3_665 ?
N1 Cu I 114.9(7) . 3_565 ?
N1 Cu Cu 139.2(6) . 3_565 ?
C4 N5 C6 119.2(18) . . ?
C6 N1 Cu 121(2) . . ?
C2 N1 Cu 119.2(11) . . ?
C2 N1 C6 119.4(15) . . ?
H7A N7 H7B 120.0 . . ?
C6 N7 H7A 120.0 . . ?
C6 N7 H7B 120.0 . . ?
N1 C6 N5 117(3) . . ?
N7 C6 N5 119.4(17) . . ?
N7 C6 N1 122.9(15) . . ?
N1 C2 H2 117.2 . . ?
N1 C2 C3 126(2) . . ?
C3 C2 H2 117.2 . . ?
N5 C4 Cl 116.9(14) . . ?
N5 C4 C3 130.4(16) . . ?
C3 C4 Cl 112(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 C2 108(3) . . ?
C4 C3 H3 126.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu N1 C6 N5 174.3(16) . . . . ?
Cu N1 C6 N7 -13(3) . . . . ?
Cu N1 C2 C3 -173(2) . . . . ?
Cl C4 C3 C2 -179.5(18) . . . . ?
N5 C4 C3 C2 -7(5) . . . . ?
N1 C2 C3 C4 4(4) . . . . ?
C6 N5 C4 Cl -179(2) . . . . ?
C6 N5 C4 C3 9(5) . . . . ?
C6 N1 C2 C3 -3(4) . . . . ?
C2 N1 C6 N5 4(4) . . . . ?
C2 N1 C6 N7 177(3) . . . . ?
C4 N5 C6 N1 -7(4) . . . . ?
C4 N5 C6 N7 -180(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.628
_oxdiff_exptl_absorpt_empirical_full_min 0.263
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa519
_database_code_depnum_ccdc_archive 'CCDC 2111064'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         5190000(40000)

_cell_length_a                   3.8274(2)
_cell_length_b                   15.366(9)
_cell_length_c                   10.7108(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.424(4)
_cell_angle_gamma                90
_cell_volume                     629.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1760
_cell_measurement_theta_min      4.0100
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    8.704
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 3 0 0.0261
0 1 15 0.0285
5 -2 3 0.0228
1 -1 -15 0.0273
-1 -22 0 0.0175
1 22 0 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.505     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius = 100.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.3503 2.6379 0.1224 0.0034 -0.3674 0.9300
0.0418 0.6001 15.0650 0.0082 -0.9155 -0.4023
5.2094 -2.4437 2.9060 -0.0017 0.1733 -0.9849
0.6343 -0.9315 -15.0317 -0.0086 0.9589 0.2834
-0.6405 -21.5317 0.3856 -1.0000 0.0000 0.0000
0.6405 21.5317 -0.3856 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.353
_diffrn_reflns_Laue_measured_fraction_max 0.286
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2477
_diffrn_reflns_point_group_measured_fraction_full 0.353
_diffrn_reflns_point_group_measured_fraction_max 0.286
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.523
_diffrn_reflns_theta_min         4.033
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.353
_diffrn_measured_fraction_theta_max 0.286
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  23.00   0.50    7.50    --   -0.39 -67.00  23.00   56
  2  ω     -6.00  19.00   0.50   25.00    --   28.97  53.00 162.00   50
  3  ω    -13.00  23.00   0.50   25.00    --   28.97  39.00 167.00   72
  4  ω    -14.00  11.00   0.50   25.00    --   28.97  81.00 151.00   50
  5  ω    -32.00  -7.00   0.50   25.00    --   28.97 114.00 -45.00   50
  6  ω    -43.00 -17.00   0.50   25.00    --   28.97 134.00 -57.00   52
  7  ω     20.00  83.00   0.50   25.00    --   28.97-114.00  45.00  126
  8  ω    -27.00  23.00   0.50   25.00    --  -29.75 -26.00   7.00  100
  9  ω    -11.00  13.00   0.50   25.00    --  -29.75 -81.00-151.00   48
 10  ω     11.00  39.00   0.50   25.00    --  -29.75   0.00 180.00   56
 11  ω    -37.00   0.00   0.50   25.00    --  -29.75   0.00 180.00   74
 12  ω    -63.00   5.00   0.50   25.00    --  -29.75  67.00 -23.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218902000
_diffrn_orient_matrix_UB_12      0.0457680000
_diffrn_orient_matrix_UB_13      -0.0013404000
_diffrn_orient_matrix_UB_21      0.0657804000
_diffrn_orient_matrix_UB_22      -0.0030461000
_diffrn_orient_matrix_UB_23      -0.0608307000
_diffrn_orient_matrix_UB_31      -0.1721416000
_diffrn_orient_matrix_UB_32      0.0046479000
_diffrn_orient_matrix_UB_33      -0.0264083000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                450
_reflns_number_total             503
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+6.8799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.29065(13) 0.38170(14) 0.07347(5) 0.0218(14) Uani 1 1 d . . . . .
Cu1 Cu 0.2232(3) 0.5494(3) 0.05688(9) 0.026(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5895(5) 0.6816(4) 0.61340(19) 0.0221(5) Uiso 1 1 d . . . . .
N2 N 0.2660(17) 0.5828(14) 0.4504(6) 0.0171(17) Uiso 1 1 d . . . . .
N1 N 0.2920(16) 0.5974(13) 0.2292(6) 0.0149(15) Uiso 1 1 d . . . . .
N3 N -0.0575(17) 0.4959(14) 0.3212(6) 0.0169(16) Uiso 1 1 d . . . . .
H3A H -0.127314 0.478002 0.248251 0.020 Uiso 1 1 calc R U . . .
H3B H -0.136124 0.471947 0.386882 0.020 Uiso 1 1 calc R U . . .
C1 C 0.170(2) 0.5601(16) 0.3322(7) 0.0139(17) Uiso 1 1 d . . . . .
C4 C 0.510(2) 0.6629(17) 0.2479(7) 0.0181(19) Uiso 1 1 d . . . . .
H4 H 0.602522 0.688823 0.178026 0.022 Uiso 1 1 calc R U . . .
C2 C 0.477(2) 0.6503(16) 0.4608(7) 0.0149(18) Uiso 1 1 d . . . . .
C3 C 0.611(2) 0.6955(17) 0.3628(7) 0.0183(19) Uiso 1 1 d . . . . .
H3 H 0.756932 0.743613 0.373603 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.589(3) 3_565 ?
I1 Cu1 2.595(4) . ?
I1 Cu1 2.598(2) 3_665 ?
Cu1 Cu1 2.556(5) 3_565 ?
Cu1 Cu1 2.915(5) 3_665 ?
Cu1 N1 1.994(10) . ?
Cl1 C2 1.740(10) . ?
N2 C1 1.349(12) . ?
N2 C2 1.32(3) . ?
N1 C1 1.345(17) . ?
N1 C4 1.32(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.32(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.369(16) . ?
C2 C3 1.38(2) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 59.07(12) 3_565 . ?
Cu1 I1 Cu1 95.08(12) 3_565 3_665 ?
Cu1 I1 Cu1 68.29(11) . 3_665 ?
I1 Cu1 I1 95.08(12) 3_565 3_665 ?
I1 Cu1 I1 111.71(11) . 3_665 ?
I1 Cu1 I1 120.93(12) 3_565 . ?
I1 Cu1 Cu1 55.80(7) 3_665 3_665 ?
I1 Cu1 Cu1 55.90(14) . 3_665 ?
I1 Cu1 Cu1 122.44(6) 3_565 3_665 ?
Cu1 Cu1 I1 60.58(8) 3_565 3_565 ?
Cu1 Cu1 I1 60.35(17) 3_565 . ?
Cu1 Cu1 I1 117.73(6) 3_565 3_665 ?
Cu1 Cu1 Cu1 88.5(2) 3_565 3_665 ?
N1 Cu1 I1 114.6(4) . 3_565 ?
N1 Cu1 I1 106.1(4) . 3_665 ?
N1 Cu1 I1 107.1(6) . . ?
N1 Cu1 Cu1 120.6(3) . 3_665 ?
N1 Cu1 Cu1 136.1(3) . 3_565 ?
C2 N2 C1 115.2(12) . . ?
C1 N1 Cu1 124.4(14) . . ?
C4 N1 Cu1 118.8(6) . . ?
C4 N1 C1 116.2(10) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 124.7(17) . . ?
N3 C1 N2 115.5(12) . . ?
N3 C1 N1 119.8(10) . . ?
N1 C4 H4 117.7 . . ?
N1 C4 C3 124.7(13) . . ?
C3 C4 H4 117.7 . . ?
N2 C2 Cl1 115.1(9) . . ?
N2 C2 C3 125.5(11) . . ?
C3 C2 Cl1 119.4(15) . . ?
C4 C3 C2 113.6(18) . . ?
C4 C3 H3 123.2 . . ?
C2 C3 H3 123.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 167.5(13) . . . . ?
Cu1 N1 C1 N3 -12(2) . . . . ?
Cu1 N1 C4 C3 -172.3(13) . . . . ?
Cl1 C2 C3 C4 178.3(12) . . . . ?
N2 C2 C3 C4 -1(2) . . . . ?
N1 C4 C3 C2 3(3) . . . . ?
C1 N2 C2 Cl1 178.1(12) . . . . ?
C1 N2 C2 C3 -3(2) . . . . ?
C1 N1 C4 C3 -1(3) . . . . ?
C4 N1 C1 N2 -3(3) . . . . ?
C4 N1 C1 N3 178.0(16) . . . . ?
C2 N2 C1 N1 5(2) . . . . ?
C2 N2 C1 N3 -176.1(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa193
_database_code_depnum_ccdc_archive 'CCDC 2111060'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         1930000(40000)

_cell_length_a                   3.9913(4)
_cell_length_b                   15.874(17)
_cell_length_c                   10.9346(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.664(7)
_cell_angle_gamma                90
_cell_volume                     691.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    862
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0030
_cell_measurement_theta_min      3.9310
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    7.924
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 2 0.0251
1 -1 15 0.0218
6 0 1 0.0255
0 1 -15 0.0296
0 -22 -1 0.0175
0 22 1 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.507     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius =  90.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.6110 0.2709 1.8974 0.0042 -0.4553 0.8903
0.7638 -0.8435 15.0770 0.0076 -0.8527 -0.5223
5.5896 -0.4029 0.6383 -0.0029 0.3027 -0.9531
0.4624 0.7786 -15.3824 -0.0085 0.9457 0.3248
-0.0669 -22.4089 -0.6727 -1.0000 0.0000 0.0000
0.0669 22.4089 0.6727 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.305
_diffrn_reflns_Laue_measured_fraction_max 0.264
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1525
_diffrn_reflns_point_group_measured_fraction_full 0.305
_diffrn_reflns_point_group_measured_fraction_max 0.264
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.565
_diffrn_reflns_theta_min         3.949
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.305
_diffrn_measured_fraction_theta_max 0.264
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   9.00   0.50    7.50    --   -0.39 -13.00   3.00   54
  2  ω     -7.00  18.00   0.50   20.00    --   28.79  53.00 162.00   50
  3  ω    -34.00  26.00   0.50   20.00    --   28.79  13.00  -3.00  120
  4  ω     -9.00  19.00   0.50   20.00    --   28.79  39.00 -12.00   56
  5  ω    -27.00  -2.00   0.50   20.00    --  -29.57 -39.00  12.00   50
  6  ω    -77.00 -16.00   0.50   20.00    --  -29.57 114.00 -45.00  122
  7  ω    -16.00   6.00   0.50   20.00    --  -29.57 -67.00  23.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0023683000
_diffrn_orient_matrix_UB_12      0.0445318000
_diffrn_orient_matrix_UB_13      0.0028759000
_diffrn_orient_matrix_UB_21      0.0610802000
_diffrn_orient_matrix_UB_22      0.0016055000
_diffrn_orient_matrix_UB_23      -0.0595638000
_diffrn_orient_matrix_UB_31      -0.1674356000
_diffrn_orient_matrix_UB_32      0.0012832000
_diffrn_orient_matrix_UB_33      -0.0260860000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                400
_reflns_number_total             465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+11.1473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.3086(2) 0.3868(2) 0.06742(7) 0.018(3) Uani 1 1 d . . . . .
Cu1 Cu 0.2087(5) 0.5506(5) 0.06116(13) 0.031(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5644(8) 0.6807(7) 0.6127(3) 0.0296(8) Uiso 1 1 d . . . . .
N2 N 0.256(2) 0.590(2) 0.4504(8) 0.020(2) Uiso 1 1 d . . . . .
N1 N 0.282(2) 0.596(2) 0.2334(8) 0.017(2) Uiso 1 1 d . . . . .
N3 N -0.044(3) 0.496(2) 0.3220(9) 0.024(3) Uiso 1 1 d . . . . .
H3A H -0.125521 0.481596 0.250317 0.029 Uiso 1 1 calc R U . . .
H3B H -0.109484 0.470957 0.385912 0.029 Uiso 1 1 calc R U . . .
C1 C 0.170(3) 0.554(3) 0.3331(9) 0.012(3) Uiso 1 1 d . . . . .
C4 C 0.486(3) 0.658(3) 0.2515(10) 0.021(3) Uiso 1 1 d . . . . .
H4 H 0.572686 0.682353 0.182725 0.025 Uiso 1 1 calc R U . . .
C2 C 0.456(3) 0.646(2) 0.4617(9) 0.016(3) Uiso 1 1 d . . . . .
C3 C 0.589(3) 0.694(3) 0.3678(10) 0.024(3) Uiso 1 1 d . . . . .
H3 H 0.724341 0.741011 0.379702 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.619(5) 3_565 ?
I1 Cu1 2.650(4) 3_665 ?
I1 Cu1 2.630(7) . ?
Cu1 Cu1 2.618(9) 3_565 ?
Cu1 N1 2.019(14) . ?
Cl1 C2 1.767(16) . ?
N2 C1 1.43(3) . ?
N2 C2 1.20(4) . ?
N1 C1 1.38(3) . ?
N1 C4 1.29(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.25(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.43(3) . ?
C2 C3 1.41(3) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 59.9(2) 3_565 . ?
Cu1 I1 Cu1 98.50(19) 3_565 3_665 ?
Cu1 I1 Cu1 74.3(2) . 3_665 ?
I1 Cu1 I1 98.50(19) 3_565 3_665 ?
I1 Cu1 I1 120.1(2) 3_565 . ?
I1 Cu1 I1 105.7(2) . 3_665 ?
Cu1 Cu1 I1 114.79(11) 3_565 3_665 ?
Cu1 Cu1 I1 60.29(13) 3_565 3_565 ?
Cu1 Cu1 I1 59.9(3) 3_565 . ?
N1 Cu1 I1 107.1(6) . 3_665 ?
N1 Cu1 I1 115.4(6) . 3_565 ?
N1 Cu1 I1 108.2(9) . . ?
N1 Cu1 Cu1 138.1(6) . 3_565 ?
C2 N2 C1 120.8(17) . . ?
C1 N1 Cu1 122(2) . . ?
C4 N1 Cu1 117.9(10) . . ?
C4 N1 C1 119.1(15) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 116(3) . . ?
N3 C1 N2 120.3(16) . . ?
N3 C1 N1 122.1(14) . . ?
N1 C4 H4 117.2 . . ?
N1 C4 C3 126(2) . . ?
C3 C4 H4 117.2 . . ?
N2 C2 Cl1 116.7(13) . . ?
N2 C2 C3 127.2(15) . . ?
C3 C2 Cl1 116(2) . . ?
C4 C3 H3 125.1 . . ?
C2 C3 C4 110(3) . . ?
C2 C3 H3 125.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 176.4(15) . . . . ?
Cu1 N1 C1 N3 -16(3) . . . . ?
Cu1 N1 C4 C3 -175(2) . . . . ?
Cl1 C2 C3 C4 179.2(19) . . . . ?
N2 C2 C3 C4 -8(4) . . . . ?
N1 C4 C3 C2 4(4) . . . . ?
C1 N2 C2 Cl1 -176(2) . . . . ?
C1 N2 C2 C3 11(5) . . . . ?
C1 N1 C4 C3 -5(4) . . . . ?
C4 N1 C1 N2 8(3) . . . . ?
C4 N1 C1 N3 175(3) . . . . ?
C2 N2 C1 N1 -11(4) . . . . ?
C2 N2 C1 N3 -179(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.645
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa400
_database_code_depnum_ccdc_archive 'CCDC 2111062'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         4000000(40000)

_cell_length_a                   3.8769(2)
_cell_length_b                   15.506(12)
_cell_length_c                   10.7804(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.783(5)
_cell_angle_gamma                90
_cell_volume                     647.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.6450
_cell_measurement_theta_min      3.7790
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    8.463
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 2 0 0.0219
0 0 -15 0.0285
-5 -2 0 0.0178
-1 0 15 0.0291
0 -22 0 0.0175
0 22 0 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.506     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius =  95.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.4317 1.9066 0.0546 0.0033 -0.3503 0.9366
-0.0250 0.0904 -15.1616 0.0082 -0.9155 -0.4023
-5.4222 -1.9005 -0.4648 -0.0031 0.3248 -0.9458
-0.7573 -0.3648 15.1186 -0.0086 0.9638 0.2664
0.4596 -21.8289 -0.0113 -1.0000 0.0000 0.0000
-0.4596 21.8289 0.0113 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.315
_diffrn_reflns_Laue_measured_fraction_max 0.274
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2115
_diffrn_reflns_point_group_measured_fraction_full 0.315
_diffrn_reflns_point_group_measured_fraction_max 0.274
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.007
_diffrn_reflns_theta_min         3.785
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.315
_diffrn_measured_fraction_theta_max 0.274
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  23.00   0.50    7.50    --   -0.39 -67.00  23.00   54
  2  ω     49.00  80.00   0.50   25.00    --   28.97-134.00  57.00   62
  3  ω      4.00  53.00   0.50   25.00    --   28.97 -53.00  17.00   98
  4  ω      1.00  27.00   0.50   25.00    --   28.97  39.00 167.00   52
  5  ω     -6.00  21.00   0.50   25.00    --   28.97   0.00   0.00   54
  6  ω     -6.00  16.00   0.50   25.00    --   28.97  67.00 -23.00   44
  7  ω    -11.00  13.00   0.50   25.00    --  -29.75 -81.00-151.00   48
  8  ω    -83.00 -56.00   0.50   25.00    --  -29.75 114.00 -45.00   54
  9  ω    -26.00  16.00   0.50   25.00    --  -29.75 -39.00-167.00   84
 10  ω     -4.00  30.00   0.50   25.00    --  -29.75  13.00 176.00   68
 11  ω    -16.00  11.00   0.50   25.00    --  -29.75 -26.00   7.00   54
 12  ω    -35.00 -10.00   0.50   25.00    --  -29.75 114.00 -45.00   50
 13  ω    -42.00 -16.00   0.50   25.00    --  -29.75  13.00 176.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0153580000
_diffrn_orient_matrix_UB_12      0.0454875000
_diffrn_orient_matrix_UB_13      -0.0002436000
_diffrn_orient_matrix_UB_21      -0.0646022000
_diffrn_orient_matrix_UB_22      -0.0013917000
_diffrn_orient_matrix_UB_23      0.0604804000
_diffrn_orient_matrix_UB_31      0.1709181000
_diffrn_orient_matrix_UB_32      0.0035852000
_diffrn_orient_matrix_UB_33      0.0262711000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                429
_reflns_number_total             473
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+7.2504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.29643(16) 0.38306(19) 0.07184(5) 0.023(2) Uani 1 1 d . . . . .
Cu1 Cu 0.2182(4) 0.5498(4) 0.05809(11) 0.025(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5825(6) 0.6817(6) 0.6132(2) 0.0243(6) Uiso 1 1 d . . . . .
N2 N 0.2655(19) 0.5831(18) 0.4505(7) 0.0155(18) Uiso 1 1 d . . . . .
N1 N 0.2890(19) 0.5960(17) 0.2301(7) 0.0164(18) Uiso 1 1 d . . . . .
N3 N -0.0529(19) 0.4958(17) 0.3211(7) 0.0170(18) Uiso 1 1 d . . . . .
H3A H -0.128089 0.479792 0.248380 0.020 Uiso 1 1 calc R U . . .
H3B H -0.127480 0.471109 0.385998 0.020 Uiso 1 1 calc R U . . .
C1 C 0.169(2) 0.556(2) 0.3327(8) 0.013(2) Uiso 1 1 d . . . . .
C4 C 0.504(2) 0.662(2) 0.2485(8) 0.018(2) Uiso 1 1 d . . . . .
H4 H 0.591200 0.688793 0.179551 0.021 Uiso 1 1 calc R U . . .
C2 C 0.470(2) 0.650(2) 0.4610(8) 0.017(2) Uiso 1 1 d . . . . .
C3 C 0.606(2) 0.692(2) 0.3648(8) 0.020(2) Uiso 1 1 d . . . . .
H3 H 0.756683 0.738630 0.376359 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.599(4) 3_565 ?
I1 Cu1 2.607(6) . ?
I1 Cu1 2.616(3) 3_665 ?
Cu1 Cu1 2.572(7) 3_565 ?
Cu1 Cu1 2.999(7) 3_665 ?
Cu1 N1 1.994(12) . ?
Cl1 C2 1.747(13) . ?
N2 C1 1.372(16) . ?
N2 C2 1.31(3) . ?
N1 C1 1.37(2) . ?
N1 C4 1.33(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.27(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(19) . ?
C2 C3 1.35(3) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 59.21(17) 3_565 . ?
Cu1 I1 Cu1 96.05(17) 3_565 3_665 ?
Cu1 I1 Cu1 70.10(17) . 3_665 ?
I1 Cu1 I1 96.05(17) 3_565 3_665 ?
I1 Cu1 I1 109.90(17) . 3_665 ?
I1 Cu1 I1 120.79(17) 3_565 . ?
I1 Cu1 Cu1 54.81(9) 3_665 3_665 ?
I1 Cu1 Cu1 55.09(19) . 3_665 ?
I1 Cu1 Cu1 122.48(7) 3_565 3_665 ?
Cu1 Cu1 I1 60.55(10) 3_565 3_565 ?
Cu1 Cu1 I1 60.2(2) 3_565 . ?
Cu1 Cu1 I1 116.85(8) 3_565 3_665 ?
Cu1 Cu1 Cu1 87.9(3) 3_565 3_665 ?
N1 Cu1 I1 115.1(5) . 3_565 ?
N1 Cu1 I1 106.6(4) . 3_665 ?
N1 Cu1 I1 107.0(7) . . ?
N1 Cu1 Cu1 120.2(4) . 3_665 ?
N1 Cu1 Cu1 136.6(4) . 3_565 ?
C2 N2 C1 117.3(15) . . ?
C1 N1 Cu1 123.6(17) . . ?
C4 N1 Cu1 118.2(8) . . ?
C4 N1 C1 117.5(12) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 122(2) . . ?
N3 C1 N2 117.9(14) . . ?
N3 C1 N1 120.5(12) . . ?
N1 C4 H4 118.4 . . ?
N1 C4 C3 123.3(15) . . ?
C3 C4 H4 118.4 . . ?
N2 C2 Cl1 115.1(11) . . ?
N2 C2 C3 125.0(14) . . ?
C3 C2 Cl1 119.8(19) . . ?
C4 C3 H3 122.4 . . ?
C2 C3 C4 115(2) . . ?
C2 C3 H3 122.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 170.3(14) . . . . ?
Cu1 N1 C1 N3 -14(3) . . . . ?
Cu1 N1 C4 C3 -171.9(16) . . . . ?
Cl1 C2 C3 C4 179.1(16) . . . . ?
N2 C2 C3 C4 2(3) . . . . ?
N1 C4 C3 C2 0(3) . . . . ?
C1 N2 C2 Cl1 179.8(14) . . . . ?
C1 N2 C2 C3 -3(3) . . . . ?
C1 N1 C4 C3 -1(3) . . . . ?
C4 N1 C1 N2 0(3) . . . . ?
C4 N1 C1 N3 176(2) . . . . ?
C2 N2 C1 N1 2(3) . . . . ?
C2 N2 C1 N3 -174.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.684
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa462
_database_code_depnum_ccdc_archive 'CCDC 2111063'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         4620000(40000)

_cell_length_a                   3.8488(2)
_cell_length_b                   15.438(10)
_cell_length_c                   10.7368(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.572(4)
_cell_angle_gamma                90
_cell_volume                     637.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1670
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.6160
_cell_measurement_theta_min      3.7930
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.565
_exptl_absorpt_coefficient_mu    8.596
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 2 -2 0.0232
0 0 15 0.0302
5 -2 0 0.0202
0 0 -15 0.0278
-1 -22 0 0.0175
1 22 0 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.504     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius = 100.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.3336 2.2130 -1.6478 0.0024 -0.2513 0.9679
-0.0900 0.3328 15.1231 0.0083 -0.9250 -0.3798
5.3952 -2.2789 -0.3992 -0.0036 0.3798 -0.9251
0.2921 -0.4180 -15.1275 -0.0084 0.9386 0.3449
-0.5464 -21.6646 0.1248 -1.0000 0.0000 0.0000
0.5464 21.6646 -0.1248 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.336
_diffrn_reflns_Laue_measured_fraction_max 0.276
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2294
_diffrn_reflns_point_group_measured_fraction_full 0.336
_diffrn_reflns_point_group_measured_fraction_max 0.276
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.349
_diffrn_reflns_theta_min         3.799
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.336
_diffrn_measured_fraction_theta_max 0.276
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  22.00   0.50    7.50    --   -0.39 -67.00  23.00   54
  2  ω     14.00  39.00   0.50    7.50    --   -0.39-114.00  45.00   50
  3  ω    -43.00 -17.00   0.50   25.00    --   28.97 134.00 -57.00   52
  4  ω    -32.00  -6.00   0.50   25.00    --   28.97 114.00 135.00   52
  5  ω     22.00  52.00   0.50   25.00    --   28.97 -97.00  35.00   60
  6  ω    -31.00  -5.00   0.50   25.00    --   28.97 114.00 -45.00   52
  7  ω      4.00  31.00   0.50   25.00    --   28.97 -39.00  12.00   54
  8  ω    -14.00  11.00   0.50   25.00    --   28.97  81.00 151.00   50
  9  ω    -34.00  -7.00   0.50   25.00    --  -29.75   0.00   0.00   54
 10  ω      5.00  30.00   0.50   25.00    --  -29.75  13.00  -3.00   50
 11  ω    -43.00 -16.00   0.50   25.00    --  -29.75  13.00  -3.00   54
 12  ω    -47.00  23.00   0.50   25.00    --  -29.75  26.00 172.00  140
 13  ω    -22.00   3.00   0.50   25.00    --  -29.75 -53.00-162.00   50
 14  ω    -54.00   5.00   0.50   25.00    --  -29.75  67.00 -23.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0186126000
_diffrn_orient_matrix_UB_12      0.0456868000
_diffrn_orient_matrix_UB_13      -0.0003473000
_diffrn_orient_matrix_UB_21      0.0650605000
_diffrn_orient_matrix_UB_22      -0.0019910000
_diffrn_orient_matrix_UB_23      -0.0607353000
_diffrn_orient_matrix_UB_31      -0.1716367000
_diffrn_orient_matrix_UB_32      0.0041780000
_diffrn_orient_matrix_UB_33      -0.0262283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                442
_reflns_number_total             484
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+5.6477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.29348(14) 0.38224(15) 0.07255(5) 0.0165(18) Uani 1 1 d . . . . .
Cu1 Cu 0.2207(3) 0.5497(3) 0.05763(10) 0.022(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5858(6) 0.6821(5) 0.6134(2) 0.0226(6) Uiso 1 1 d . . . . .
N2 N 0.2653(18) 0.5846(16) 0.4509(7) 0.0168(18) Uiso 1 1 d . . . . .
N1 N 0.2920(18) 0.5974(15) 0.2292(6) 0.0151(17) Uiso 1 1 d . . . . .
N3 N -0.0552(18) 0.4937(16) 0.3215(7) 0.0161(18) Uiso 1 1 d . . . . .
H3A H -0.135599 0.470267 0.386860 0.019 Uiso 1 1 calc R U . . .
H3B H -0.121485 0.475306 0.248635 0.019 Uiso 1 1 calc R U . . .
C1 C 0.170(2) 0.5582(18) 0.3329(7) 0.0128(19) Uiso 1 1 d . . . . .
C4 C 0.507(2) 0.6623(18) 0.2476(8) 0.016(2) Uiso 1 1 d . . . . .
H4 H 0.596807 0.688960 0.178356 0.020 Uiso 1 1 calc R U . . .
C2 C 0.470(2) 0.6496(18) 0.4605(8) 0.015(2) Uiso 1 1 d . . . . .
C3 C 0.607(2) 0.6930(19) 0.3640(8) 0.018(2) Uiso 1 1 d . . . . .
H3 H 0.756998 0.739760 0.375878 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.593(3) 3_565 ?
I1 Cu1 2.605(5) . ?
I1 Cu1 2.605(3) 3_665 ?
Cu1 Cu1 2.566(6) 3_565 ?
Cu1 Cu1 2.958(5) 3_665 ?
Cu1 N1 1.992(11) . ?
Cl1 C2 1.755(12) . ?
N2 C1 1.365(15) . ?
N2 C2 1.28(3) . ?
N1 C1 1.368(18) . ?
N1 C4 1.31(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.32(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(18) . ?
C2 C3 1.36(2) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 59.17(13) 3_565 . ?
Cu1 I1 Cu1 95.52(13) 3_565 3_665 ?
Cu1 I1 Cu1 69.18(13) . 3_665 ?
I1 Cu1 I1 95.52(13) 3_565 3_665 ?
I1 Cu1 I1 110.82(13) . 3_665 ?
I1 Cu1 I1 120.83(13) 3_565 . ?
I1 Cu1 Cu1 55.40(7) 3_665 3_665 ?
I1 Cu1 Cu1 55.42(15) . 3_665 ?
I1 Cu1 Cu1 122.42(6) 3_565 3_665 ?
Cu1 Cu1 I1 60.64(9) 3_565 3_565 ?
Cu1 Cu1 I1 60.20(18) 3_565 . ?
Cu1 Cu1 I1 117.26(7) 3_565 3_665 ?
Cu1 Cu1 Cu1 88.0(2) 3_565 3_665 ?
N1 Cu1 I1 114.8(5) . 3_565 ?
N1 Cu1 I1 105.9(4) . 3_665 ?
N1 Cu1 I1 107.5(6) . . ?
N1 Cu1 Cu1 120.4(3) . 3_665 ?
N1 Cu1 Cu1 136.7(4) . 3_565 ?
C2 N2 C1 116.6(14) . . ?
C1 N1 Cu1 123.4(15) . . ?
C4 N1 Cu1 118.8(7) . . ?
C4 N1 C1 117.0(11) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N2 C1 N1 122.4(19) . . ?
N3 C1 N2 117.3(13) . . ?
N3 C1 N1 120.3(11) . . ?
N1 C4 H4 118.3 . . ?
N1 C4 C3 123.4(14) . . ?
C3 C4 H4 118.3 . . ?
N2 C2 Cl1 115.5(10) . . ?
N2 C2 C3 125.8(13) . . ?
C3 C2 Cl1 118.7(16) . . ?
C4 C3 H3 122.6 . . ?
C2 C3 C4 115(2) . . ?
C2 C3 H3 122.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 169.9(14) . . . . ?
Cu1 N1 C1 N3 -12(2) . . . . ?
Cu1 N1 C4 C3 -171.8(14) . . . . ?
Cl1 C2 C3 C4 178.9(13) . . . . ?
N2 C2 C3 C4 1(3) . . . . ?
N1 C4 C3 C2 1(3) . . . . ?
C1 N2 C2 Cl1 179.8(13) . . . . ?
C1 N2 C2 C3 -2(3) . . . . ?
C1 N1 C4 C3 -1(3) . . . . ?
C4 N1 C1 N2 0(3) . . . . ?
C4 N1 C1 N3 178.2(18) . . . . ?
C2 N2 C1 N1 2(3) . . . . ?
C2 N2 C1 N3 -176.6(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.613
_oxdiff_exptl_absorpt_empirical_full_min 0.661
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa805
_database_code_depnum_ccdc_archive 'CCDC 2111068'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         8050000(40000)

_cell_length_a                   3.7348(2)
_cell_length_b                   15.059(7)
_cell_length_c                   10.5858(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.691(5)
_cell_angle_gamma                90
_cell_volume                     595.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.0190
_cell_measurement_theta_min      4.0590
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    9.205
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 4 1 0.0226
1 1 15 0.0235
5 -3 3 0.0209
0 -1 -15 0.0302
-1 -21 1 0.0175
1 21 -1 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.506     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius = 110.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.1728 3.7696 0.8477 0.0039 -0.4220 0.9066
0.5828 0.9360 14.7451 0.0078 -0.8735 -0.4868
5.0668 -3.3591 2.8045 -0.0018 0.1878 -0.9822
0.0312 -1.3856 -14.8692 -0.0083 0.9250 0.3798
-0.9079 -20.9367 0.8779 -1.0000 0.0000 0.0000
0.9079 20.9367 -0.8779 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.382
_diffrn_reflns_Laue_measured_fraction_max 0.296
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1351
_diffrn_reflns_point_group_measured_fraction_full 0.382
_diffrn_reflns_point_group_measured_fraction_max 0.296
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.222
_diffrn_reflns_theta_min         4.083
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.382
_diffrn_measured_fraction_theta_max 0.296
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  19.00   0.50   10.00    --   -0.39 -67.00  23.00   54
  2  ω    -42.00 -17.00   0.50   25.00    --   30.59 134.00 -57.00   50
  3  ω     23.00  61.00   0.50   25.00    --   30.59 -81.00  29.00   76
  4  ω     -4.00  21.00   0.50   25.00    --   30.59  53.00 -17.00   50
  5  ω     45.00  70.00   0.50   25.00    --   30.59-134.00  57.00   50
  6  ω     -6.00  35.00   0.50   25.00    --  -31.37 -13.00   3.00   82
  7  ω    -34.00  -9.00   0.50   25.00    --  -31.37 -13.00   3.00   50
  8  ω    -23.00   3.00   0.50   25.00    --  -31.37  13.00  -3.00   52
  9  ω    -29.00  -4.00   0.50   25.00    --  -31.37  81.00 -29.00   50
 10  ω    -68.00 -39.00   0.50   25.00    --  -31.37  81.00 -29.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323094000
_diffrn_orient_matrix_UB_12      0.0462075000
_diffrn_orient_matrix_UB_13      -0.0036812000
_diffrn_orient_matrix_UB_21      0.0674872000
_diffrn_orient_matrix_UB_22      -0.0055075000
_diffrn_orient_matrix_UB_23      -0.0615559000
_diffrn_orient_matrix_UB_31      -0.1748855000
_diffrn_orient_matrix_UB_32      0.0064720000
_diffrn_orient_matrix_UB_33      -0.0265137000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                453
_reflns_number_total             524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.6365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.27946(11) 0.37899(9) 0.07670(4) 0.0158(9) Uani 1 1 d . . . . .
Cu1 Cu 0.2312(2) 0.54814(19) 0.05466(8) 0.0270(17) Uani 1 1 d . . . . .
Cl1 Cl 0.6022(4) 0.6822(3) 0.61367(15) 0.0197(4) Uiso 1 1 d . . . . .
N2 N 0.2679(14) 0.5832(10) 0.4500(5) 0.0125(14) Uiso 1 1 d . . . . .
N1 N 0.2959(14) 0.5972(10) 0.2256(5) 0.0127(14) Uiso 1 1 d . . . . .
N3 N -0.0673(14) 0.4941(9) 0.3202(5) 0.0147(15) Uiso 1 1 d . . . . .
H3A H -0.138665 0.475975 0.246634 0.018 Uiso 1 1 calc R U . . .
H3B H -0.149270 0.469741 0.386909 0.018 Uiso 1 1 calc R U . . .
C1 C 0.1662(18) 0.5587(12) 0.3306(6) 0.0143(17) Uiso 1 1 d . . . . .
C4 C 0.5224(18) 0.6652(12) 0.2438(6) 0.0153(16) Uiso 1 1 d . . . . .
H4 H 0.612724 0.693143 0.173139 0.018 Uiso 1 1 calc R U . . .
C2 C 0.4843(18) 0.6497(12) 0.4597(6) 0.0148(16) Uiso 1 1 d . . . . .
C3 C 0.6280(19) 0.6957(13) 0.3602(6) 0.0187(18) Uiso 1 1 d . . . . .
H3 H 0.783579 0.743459 0.371730 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.564(3) . ?
I1 Cu1 2.5726(19) 3_565 ?
I1 Cu1 2.5745(18) 3_665 ?
Cu1 Cu1 2.511(4) 3_565 ?
Cu1 Cu1 2.759(3) 3_665 ?
Cu1 N1 1.962(8) . ?
Cl1 C2 1.746(8) . ?
N2 C1 1.359(10) . ?
N2 C2 1.289(18) . ?
N1 C1 1.356(12) . ?
N1 C4 1.339(19) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.309(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(13) . ?
C2 C3 1.382(16) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 58.53(8) . 3_565 ?
Cu1 I1 Cu1 64.95(8) . 3_665 ?
Cu1 I1 Cu1 93.04(8) 3_565 3_665 ?
I1 Cu1 I1 115.05(8) . 3_665 ?
I1 Cu1 I1 93.04(8) 3_565 3_665 ?
I1 Cu1 I1 121.47(8) . 3_565 ?
I1 Cu1 Cu1 57.34(6) 3_665 3_665 ?
I1 Cu1 Cu1 122.31(5) 3_565 3_665 ?
I1 Cu1 Cu1 57.72(10) . 3_665 ?
Cu1 Cu1 I1 60.91(12) 3_565 . ?
Cu1 Cu1 I1 60.56(6) 3_565 3_565 ?
Cu1 Cu1 I1 119.12(5) 3_565 3_665 ?
Cu1 Cu1 Cu1 90.14(14) 3_565 3_665 ?
N1 Cu1 I1 106.5(4) . . ?
N1 Cu1 I1 105.5(3) . 3_665 ?
N1 Cu1 I1 114.0(3) . 3_565 ?
N1 Cu1 Cu1 120.9(2) . 3_665 ?
N1 Cu1 Cu1 135.0(2) . 3_565 ?
C2 N2 C1 116.3(10) . . ?
C1 N1 Cu1 123.9(10) . . ?
C4 N1 Cu1 118.8(5) . . ?
C4 N1 C1 116.6(8) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 123.3(12) . . ?
N3 C1 N2 116.6(9) . . ?
N3 C1 N1 120.1(8) . . ?
N1 C4 H4 118.2 . . ?
N1 C4 C3 123.6(10) . . ?
C3 C4 H4 118.2 . . ?
N2 C2 Cl1 115.6(7) . . ?
N2 C2 C3 125.8(8) . . ?
C3 C2 Cl1 118.5(10) . . ?
C4 C3 C2 114.3(14) . . ?
C4 C3 H3 122.9 . . ?
C2 C3 H3 122.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 167.0(10) . . . . ?
Cu1 N1 C1 N3 -12.5(16) . . . . ?
Cu1 N1 C4 C3 -169.9(10) . . . . ?
Cl1 C2 C3 C4 179.6(10) . . . . ?
N2 C2 C3 C4 0.0(19) . . . . ?
N1 C4 C3 C2 0.7(19) . . . . ?
C1 N2 C2 Cl1 178.3(9) . . . . ?
C1 N2 C2 C3 -2.1(19) . . . . ?
C1 N1 C4 C3 0.8(19) . . . . ?
C4 N1 C1 N2 -3.1(19) . . . . ?
C4 N1 C1 N3 177.4(11) . . . . ?
C2 N2 C1 N1 3.7(19) . . . . ?
C2 N2 C1 N3 -176.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.277
_oxdiff_exptl_absorpt_empirical_full_min 0.618
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuIpymCl_GPa071
_database_code_depnum_ccdc_archive 'CCDC 2111059'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         710000(40000)

_cell_length_a                   4.0747(3)
_cell_length_b                   16.309(15)
_cell_length_c                   11.0366(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.376(7)
_cell_angle_gamma                90
_cell_volume                     731.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    814
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8190
_cell_measurement_theta_min      3.6960
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    7.491
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.906
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -1 0.0261
0 -1 -15 0.0276
-6 0 -1 0.0255
0 1 16 0.0278
0 -23 1 0.0175
0 23 -1 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.506     0.566
         range of gasket transmission (min-max)           0.999     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius =  85.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.7380 0.2401 -0.5388 0.0034 -0.3674 0.9300
-0.4901 -0.9458 -15.3366 0.0078 -0.8761 -0.4821
-5.7082 -0.3029 -0.5281 -0.0029 0.3027 -0.9531
-0.3757 0.9168 15.5378 -0.0084 0.9386 0.3449
0.0263 -22.9834 0.7586 -1.0000 0.0000 0.0000
-0.0263 22.9834 -0.7586 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.303
_diffrn_reflns_Laue_measured_fraction_max 0.260
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1294
_diffrn_reflns_point_group_measured_fraction_full 0.303
_diffrn_reflns_point_group_measured_fraction_max 0.260
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         3.703
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.303
_diffrn_measured_fraction_theta_max 0.260
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  20.00   0.50    5.00    --   -0.39 -53.00  17.00   58
  2  ω     -8.00  33.00   0.50   17.50    --   28.16 -39.00-167.00   82
  3  ω    -15.00  21.00   0.50   17.50    --   28.16  39.00 167.00   72
  4  ω    -88.00 -29.00   0.50   17.50    --  -28.94 134.00 -57.00  118
  5  ω    -22.00   3.00   0.50   17.50    --  -28.94 -53.00  17.00   50
  6  ω    -22.00   3.00   0.50   17.50    --  -28.94 -53.00-162.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015105000
_diffrn_orient_matrix_UB_12      0.0434043000
_diffrn_orient_matrix_UB_13      -0.0031385000
_diffrn_orient_matrix_UB_21      -0.0585845000
_diffrn_orient_matrix_UB_22      0.0018764000
_diffrn_orient_matrix_UB_23      0.0588810000
_diffrn_orient_matrix_UB_31      0.1644942000
_diffrn_orient_matrix_UB_32      0.0010499000
_diffrn_orient_matrix_UB_33      0.0261117000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                399
_reflns_number_total             474
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+11.7145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.3129(2) 0.3901(2) 0.06338(7) 0.024(3) Uani 1 1 d . . . . .
Cu Cu 0.2045(5) 0.5508(5) 0.06328(14) 0.031(5) Uani 1 1 d . . . . .
Cl Cl 0.5442(9) 0.6798(8) 0.6119(3) 0.0391(11) Uiso 1 1 d . . . . .
N5 N 0.250(3) 0.590(2) 0.4499(9) 0.027(3) Uiso 1 1 d . . . . .
N1 N 0.278(3) 0.596(2) 0.2345(8) 0.021(3) Uiso 1 1 d . . . . .
N7 N -0.041(3) 0.496(2) 0.3228(10) 0.029(3) Uiso 1 1 d . . . . .
H7A H -0.114800 0.478638 0.252084 0.035 Uiso 1 1 calc R U . . .
H7B H -0.104836 0.472348 0.386961 0.035 Uiso 1 1 calc R U . . .
C6 C 0.166(3) 0.556(3) 0.3327(10) 0.018(3) Uiso 1 1 d . . . . .
C2 C 0.474(3) 0.657(3) 0.2525(11) 0.026(3) Uiso 1 1 d . . . . .
H2 H 0.556659 0.680917 0.184926 0.031 Uiso 1 1 calc R U . . .
C4 C 0.440(3) 0.647(3) 0.4602(11) 0.025(3) Uiso 1 1 d . . . . .
C3 C 0.574(3) 0.690(3) 0.3695(12) 0.030(4) Uiso 1 1 d . . . . .
H3 H 0.711127 0.735715 0.382300 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I Cu 2.623(5) 3_565 ?
I Cu 2.659(7) . ?
I Cu 2.678(4) 3_665 ?
Cu Cu 2.669(9) 3_565 ?
Cu N1 2.028(16) . ?
Cl C4 1.777(19) . ?
N5 C6 1.42(3) . ?
N5 C4 1.21(4) . ?
N1 C6 1.37(3) . ?
N1 C2 1.28(4) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C6 1.30(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.43(3) . ?
C4 C3 1.37(4) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu I Cu 60.7(2) 3_565 . ?
Cu I Cu 100.48(19) 3_565 3_665 ?
Cu I Cu 76.9(2) . 3_665 ?
I Cu I 100.48(19) 3_565 3_665 ?
I Cu I 119.3(2) 3_565 . ?
I Cu I 103.1(2) . 3_665 ?
I Cu Cu 59.0(3) . 3_565 ?
I Cu Cu 60.32(13) 3_565 3_565 ?
Cu Cu I 113.87(12) 3_565 3_665 ?
N1 Cu I 110.1(10) . . ?
N1 Cu I 114.8(7) . 3_565 ?
N1 Cu I 107.1(6) . 3_665 ?
N1 Cu Cu 139.0(6) . 3_565 ?
C4 N5 C6 119.4(19) . . ?
C6 N1 Cu 122(2) . . ?
C2 N1 Cu 118.2(11) . . ?
C2 N1 C6 119.1(16) . . ?
H7A N7 H7B 120.0 . . ?
C6 N7 H7A 120.0 . . ?
C6 N7 H7B 120.0 . . ?
N1 C6 N5 118(3) . . ?
N7 C6 N5 118.7(18) . . ?
N7 C6 N1 123.2(16) . . ?
N1 C2 H2 117.7 . . ?
N1 C2 C3 125(2) . . ?
C3 C2 H2 117.7 . . ?
N5 C4 Cl 115.2(15) . . ?
N5 C4 C3 128.0(19) . . ?
C3 C4 Cl 117(3) . . ?
C2 C3 H3 124.6 . . ?
C4 C3 C2 111(3) . . ?
C4 C3 H3 124.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu N1 C6 N5 175.8(17) . . . . ?
Cu N1 C6 N7 -12(4) . . . . ?
Cu N1 C2 C3 -174(2) . . . . ?
Cl C4 C3 C2 179.1(19) . . . . ?
N5 C4 C3 C2 -3(5) . . . . ?
N1 C2 C3 C4 2(4) . . . . ?
C6 N5 C4 Cl -176(2) . . . . ?
C6 N5 C4 C3 6(5) . . . . ?
C6 N1 C2 C3 -4(4) . . . . ?
C2 N1 C6 N5 6(4) . . . . ?
C2 N1 C6 N7 177(3) . . . . ?
C4 N5 C6 N1 -7(4) . . . . ?
C4 N5 C6 N7 -179(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.574
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa249
_database_code_depnum_ccdc_archive 'CCDC 2111072'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         2490000(40000)

_cell_length_a                   3.9640(3)
_cell_length_b                   15.706(17)
_cell_length_c                   10.9017(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.414(7)
_cell_angle_gamma                90
_cell_volume                     677.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    787
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.1170
_cell_measurement_theta_min      3.9600
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    8.086
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 1 0 0.0278
1 0 15 0.0276
6 -1 0 0.0237
0 0 -15 0.0302
0 -22 0 0.0175
0 22 0 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.508     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius =  90.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5599 0.9566 -0.0135 0.0032 -0.3449 0.9386
0.5026 -0.4995 15.1529 0.0078 -0.8761 -0.4821
5.5515 -0.9641 0.3395 -0.0031 0.3248 -0.9458
0.1285 0.3953 -15.3148 -0.0083 0.9250 0.3798
-0.2097 -22.2324 -0.4027 -1.0000 0.0000 0.0000
0.2097 22.2324 0.4027 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.301
_diffrn_reflns_Laue_measured_fraction_max 0.264
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1168
_diffrn_reflns_point_group_measured_fraction_full 0.301
_diffrn_reflns_point_group_measured_fraction_max 0.264
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.126
_diffrn_reflns_theta_min         3.963
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.301
_diffrn_measured_fraction_theta_max 0.264
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  18.00   0.50    7.50    --   -0.39 -57.00   0.00   44
  2  ω      9.00  38.00   0.50   20.00    --   28.32 -77.00  30.00   58
  3  ω     -7.00  16.00   0.50   20.00    --   28.32  67.00 -23.00   46
  4  ω    -15.00  17.00   0.50   20.00    --   28.32 -13.00   3.00   64
  5  ω     -8.00  18.00   0.50   20.00    --   28.32  53.00 162.00   52
  6  ω    -80.00 -49.00   0.50   20.00    --  -29.10 114.00 -45.00   62
  7  ω    -18.00  38.00   0.50   20.00    --  -29.10 -19.00-180.00  112
  8  ω    -30.00  -5.00   0.50   20.00    --  -29.10 114.00 -45.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0071344000
_diffrn_orient_matrix_UB_12      0.0448803000
_diffrn_orient_matrix_UB_13      0.0017589000
_diffrn_orient_matrix_UB_21      0.0622576000
_diffrn_orient_matrix_UB_22      0.0004970000
_diffrn_orient_matrix_UB_23      -0.0598656000
_diffrn_orient_matrix_UB_31      -0.1684050000
_diffrn_orient_matrix_UB_32      0.0020623000
_diffrn_orient_matrix_UB_33      -0.0261603000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                393
_reflns_number_total             440
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+13.7165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.3053(2) 0.3858(3) 0.06875(7) 0.018(3) Uani 1 1 d . . . . .
Cu1 Cu 0.2104(5) 0.5508(4) 0.06019(14) 0.027(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5692(8) 0.6816(7) 0.6132(3) 0.0276(9) Uiso 1 1 d . . . . .
N2 N 0.260(3) 0.586(2) 0.4506(9) 0.020(3) Uiso 1 1 d . . . . .
N1 N 0.285(2) 0.597(2) 0.2325(8) 0.015(2) Uiso 1 1 d . . . . .
N3 N -0.046(2) 0.498(2) 0.3213(9) 0.021(3) Uiso 1 1 d . . . . .
H3A H -0.125860 0.482978 0.249358 0.026 Uiso 1 1 calc R U . . .
H3B H -0.114487 0.472614 0.385359 0.026 Uiso 1 1 calc R U . . .
C1 C 0.168(3) 0.555(3) 0.3327(10) 0.016(3) Uiso 1 1 d . . . . .
C4 C 0.494(3) 0.658(3) 0.2509(11) 0.020(3) Uiso 1 1 d . . . . .
H4 H 0.586842 0.682252 0.182539 0.024 Uiso 1 1 calc R U . . .
C2 C 0.461(3) 0.646(3) 0.4609(10) 0.016(3) Uiso 1 1 d . . . . .
C3 C 0.594(3) 0.692(3) 0.3668(11) 0.021(3) Uiso 1 1 d . . . . .
H3 H 0.733342 0.739215 0.378680 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.609(4) 3_565 ?
I1 Cu1 2.641(4) 3_665 ?
I1 Cu1 2.619(7) . ?
Cu1 Cu1 2.606(9) 3_565 ?
Cu1 N1 2.019(15) . ?
Cl1 C2 1.778(17) . ?
N2 C1 1.40(2) . ?
N2 C2 1.23(4) . ?
N1 C1 1.38(3) . ?
N1 C4 1.28(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.24(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.40(3) . ?
C2 C3 1.38(3) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 59.8(2) 3_565 . ?
Cu1 I1 Cu1 98.07(19) 3_565 3_665 ?
Cu1 I1 Cu1 73.5(2) . 3_665 ?
I1 Cu1 I1 98.07(19) 3_565 3_665 ?
I1 Cu1 I1 120.2(2) 3_565 . ?
I1 Cu1 I1 106.5(2) . 3_665 ?
Cu1 Cu1 I1 115.25(11) 3_565 3_665 ?
Cu1 Cu1 I1 60.31(13) 3_565 3_565 ?
Cu1 Cu1 I1 59.9(3) 3_565 . ?
N1 Cu1 I1 106.8(6) . 3_665 ?
N1 Cu1 I1 115.5(6) . 3_565 ?
N1 Cu1 I1 108.1(9) . . ?
N1 Cu1 Cu1 138.0(6) . 3_565 ?
C2 N2 C1 118.7(18) . . ?
C1 N1 Cu1 122(2) . . ?
C4 N1 Cu1 118.3(10) . . ?
C4 N1 C1 118.6(16) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 119(3) . . ?
N3 C1 N2 118.9(18) . . ?
N3 C1 N1 121.8(15) . . ?
N1 C4 H4 117.6 . . ?
N1 C4 C3 124.8(19) . . ?
C3 C4 H4 117.6 . . ?
N2 C2 Cl1 116.2(14) . . ?
N2 C2 C3 126.9(16) . . ?
C3 C2 Cl1 117(2) . . ?
C4 C3 H3 124.0 . . ?
C2 C3 C4 112(3) . . ?
C2 C3 H3 124.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 173.3(17) . . . . ?
Cu1 N1 C1 N3 -15(4) . . . . ?
Cu1 N1 C4 C3 -174(2) . . . . ?
Cl1 C2 C3 C4 179.7(18) . . . . ?
N2 C2 C3 C4 -5(4) . . . . ?
N1 C4 C3 C2 5(4) . . . . ?
C1 N2 C2 Cl1 -179(2) . . . . ?
C1 N2 C2 C3 5(4) . . . . ?
C1 N1 C4 C3 -6(4) . . . . ?
C4 N1 C1 N2 6(4) . . . . ?
C4 N1 C1 N3 177(3) . . . . ?
C2 N2 C1 N1 -5(4) . . . . ?
C2 N2 C1 N3 -177(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.411
_oxdiff_exptl_absorpt_empirical_full_min 0.733
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa355
_database_code_depnum_ccdc_archive 'CCDC 2111061'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         3550000(40000)

_cell_length_a                   3.89620(18)
_cell_length_b                   15.602(9)
_cell_length_c                   10.7937(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.963(4)
_cell_angle_gamma                90
_cell_volume                     655.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1782
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0450
_cell_measurement_theta_min      3.9820
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.573
_exptl_absorpt_coefficient_mu    8.360
_exptl_absorpt_correction_T_max  0.426
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 2 0 0.0261
0 0 15 0.0243
5 -2 -1 0.0184
2 0 -15 0.0281
0 -22 0 0.0175
0 22 0 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.511     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius =  95.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.4776 1.5895 0.2758 0.0034 -0.3674 0.9300
-0.0317 -0.0192 15.2017 0.0082 -0.9195 -0.3930
5.4798 -1.5887 -1.0518 -0.0039 0.4144 -0.9101
1.7967 -0.4943 -14.6145 -0.0090 0.9971 0.0756
-0.3760 -21.9351 -0.0920 -1.0000 0.0000 0.0000
0.3760 21.9351 0.0920 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.318
_diffrn_reflns_Laue_measured_fraction_max 0.264
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2639
_diffrn_reflns_point_group_measured_fraction_full 0.318
_diffrn_reflns_point_group_measured_fraction_max 0.264
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.944
_diffrn_reflns_theta_min         4.000
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.318
_diffrn_measured_fraction_theta_max 0.264
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  25.00   0.50    7.50    --   -0.39  39.00 167.00   94
  2  ω     37.00  70.00   0.50   20.00    --   27.38 -97.00  35.00   66
  3  ω     -3.00  26.00   0.50   20.00    --   27.38  39.00 167.00   58
  4  ω    -16.00   9.00   0.50   20.00    --   27.38  81.00 -29.00   50
  5  ω     -4.00  26.00   0.50   20.00    --   27.38 -26.00   7.00   60
  6  ω     -7.00  18.00   0.50   20.00    --   27.38 -53.00  17.00   50
  7  ω     -9.00  16.00   0.50   20.00    --   27.38  53.00 162.00   50
  8  ω     30.00  76.00   0.50   20.00    --   27.38-114.00  45.00   92
  9  ω     58.00  88.00   0.50   20.00    --   27.38-134.00  57.00   60
 10  ω      6.00  31.00   0.50   20.00    --   27.38  26.00  -7.00   50
 11  ω     16.00  41.00   0.50   20.00    --   27.38 -26.00-172.00   50
 12  ω    -46.00 -13.00   0.50   20.00    --  -28.16 114.00 -45.00   66
 13  ω    -21.00  25.00   0.50   20.00    --  -28.16   0.00 180.00   92
 14  ω    -52.00  12.00   0.50   20.00    --  -28.16  53.00 -17.00  128
 15  ω    -61.00 -36.00   0.50   20.00    --  -28.16  97.00 -35.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0125680000
_diffrn_orient_matrix_UB_12      0.0453709000
_diffrn_orient_matrix_UB_13      0.0006246000
_diffrn_orient_matrix_UB_21      0.0637962000
_diffrn_orient_matrix_UB_22      -0.0008403000
_diffrn_orient_matrix_UB_23      -0.0603553000
_diffrn_orient_matrix_UB_31      -0.1702322000
_diffrn_orient_matrix_UB_32      0.0030279000
_diffrn_orient_matrix_UB_33      -0.0262027000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                421
_reflns_number_total             457
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0086P)²+9.3950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.29936(17) 0.38361(19) 0.07095(6) 0.016(2) Uani 1 1 d . . . . .
Cu1 Cu 0.2160(4) 0.5502(4) 0.05889(11) 0.023(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5788(6) 0.6813(6) 0.6130(2) 0.0245(6) Uiso 1 1 d . . . . .
N2 N 0.2628(19) 0.5868(17) 0.4503(7) 0.0166(19) Uiso 1 1 d . . . . .
N1 N 0.2882(18) 0.5972(16) 0.2311(7) 0.0159(18) Uiso 1 1 d . . . . .
N3 N -0.0511(19) 0.4959(17) 0.3215(7) 0.0178(19) Uiso 1 1 d . . . . .
H3A H -0.130540 0.480718 0.248960 0.021 Uiso 1 1 calc R U . . .
H3B H -0.121461 0.470738 0.386337 0.021 Uiso 1 1 calc R U . . .
C1 C 0.170(2) 0.5555(19) 0.3328(7) 0.011(2) Uiso 1 1 d . . . . .
C4 C 0.502(2) 0.663(2) 0.2488(9) 0.020(2) Uiso 1 1 d . . . . .
H4 H 0.588471 0.690003 0.179911 0.024 Uiso 1 1 calc R U . . .
C2 C 0.468(2) 0.649(2) 0.4606(8) 0.013(2) Uiso 1 1 d . . . . .
C3 C 0.601(2) 0.694(2) 0.3651(8) 0.020(2) Uiso 1 1 d . . . . .
H3 H 0.747403 0.740332 0.377582 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.602(4) 3_565 ?
I1 Cu1 2.621(3) 3_665 ?
I1 Cu1 2.621(5) . ?
Cu1 Cu1 2.585(7) 3_565 ?
Cu1 Cu1 3.042(7) 3_665 ?
Cu1 N1 2.004(11) . ?
Cl1 C2 1.752(12) . ?
N2 C1 1.390(17) . ?
N2 C2 1.26(3) . ?
N1 C1 1.38(2) . ?
N1 C4 1.33(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.27(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(19) . ?
C2 C3 1.37(3) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 96.47(15) 3_565 3_665 ?
Cu1 I1 Cu1 59.31(16) 3_565 . ?
Cu1 I1 Cu1 70.94(16) 3_665 . ?
I1 Cu1 I1 120.69(16) 3_565 . ?
I1 Cu1 I1 109.05(16) 3_665 . ?
I1 Cu1 I1 96.48(15) 3_565 3_665 ?
I1 Cu1 Cu1 54.52(18) . 3_665 ?
I1 Cu1 Cu1 54.53(8) 3_665 3_665 ?
I1 Cu1 Cu1 122.47(7) 3_565 3_665 ?
Cu1 Cu1 I1 60.71(10) 3_565 3_565 ?
Cu1 Cu1 I1 116.40(8) 3_565 3_665 ?
Cu1 Cu1 I1 60.0(2) 3_565 . ?
Cu1 Cu1 Cu1 87.2(3) 3_565 3_665 ?
N1 Cu1 I1 114.9(5) . 3_565 ?
N1 Cu1 I1 107.8(7) . . ?
N1 Cu1 I1 106.3(4) . 3_665 ?
N1 Cu1 Cu1 120.4(3) . 3_665 ?
N1 Cu1 Cu1 137.3(4) . 3_565 ?
C2 N2 C1 119.0(14) . . ?
C1 N1 Cu1 122.0(16) . . ?
C4 N1 Cu1 118.2(8) . . ?
C4 N1 C1 118.9(12) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 119(2) . . ?
N3 C1 N2 119.2(13) . . ?
N3 C1 N1 121.6(11) . . ?
N1 C4 H4 118.7 . . ?
N1 C4 C3 122.7(15) . . ?
C3 C4 H4 118.7 . . ?
N2 C2 Cl1 115.3(10) . . ?
N2 C2 C3 126.1(13) . . ?
C3 C2 Cl1 118.6(18) . . ?
C4 C3 H3 122.8 . . ?
C2 C3 C4 114(2) . . ?
C2 C3 H3 122.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 172.8(13) . . . . ?
Cu1 N1 C1 N3 -15(3) . . . . ?
Cu1 N1 C4 C3 -172.0(15) . . . . ?
Cl1 C2 C3 C4 179.4(15) . . . . ?
N2 C2 C3 C4 -2(3) . . . . ?
N1 C4 C3 C2 1(3) . . . . ?
C1 N2 C2 Cl1 -178.0(15) . . . . ?
C1 N2 C2 C3 3(3) . . . . ?
C1 N1 C4 C3 -2(3) . . . . ?
C4 N1 C1 N2 4(3) . . . . ?
C4 N1 C1 N3 175(2) . . . . ?
C2 N2 C1 N1 -4(3) . . . . ?
C2 N2 C1 N3 -176(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.754
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa034
_database_code_depnum_ccdc_archive 'CCDC 2111069'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         C4H4ClCuIN3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         340000(40000)

_cell_length_a                   4.1058(4)
_cell_length_b                   16.54(2)
_cell_length_c                   11.0792(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.579(8)
_cell_angle_gamma                90
_cell_volume                     749.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    817
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9250
_cell_measurement_theta_min      3.6740
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    7.305
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 0 0.0278
0 -1 15 0.0251
6 0 0 0.0237
1 1 -16 0.0332
0 -23 -1 0.0175
0 23 1 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.506     0.566
         range of gasket transmission (min-max)           0.999     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius =  85.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.7760 0.2617 0.2012 0.0032 -0.3449 0.9386
0.3105 -0.9073 15.4622 0.0080 -0.8903 -0.4553
5.7665 -0.2804 0.1307 -0.0031 0.3248 -0.9458
0.7156 0.8659 -15.5859 -0.0086 0.9567 0.2909
-0.0244 -23.2997 -0.7130 -1.0000 0.0000 0.0000
0.0244 23.2997 0.7130 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.299
_diffrn_reflns_Laue_measured_fraction_max 0.262
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1384
_diffrn_reflns_point_group_measured_fraction_full 0.299
_diffrn_reflns_point_group_measured_fraction_max 0.262
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.138
_diffrn_reflns_theta_min         3.690
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.299
_diffrn_measured_fraction_theta_max 0.262
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  20.00   0.50    5.00    --   -0.39 -53.00  17.00   58
  2  ω     -8.00  34.00   0.50   17.50    --   28.16 -39.00-167.00   84
  3  ω    -44.00 -19.00   0.50   17.50    --   28.16 134.00 123.00   50
  4  ω    -15.00  22.00   0.50   17.50    --   28.16  39.00 167.00   74
  5  ω    -73.00 -29.00   0.50   17.50    --  -28.94 134.00 -57.00   88
  6  ω    -22.00   3.00   0.50   17.50    --  -28.94 -53.00  17.00   50
  7  ω    -22.00   3.00   0.50   17.50    --  -28.94 -53.00-162.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014833000
_diffrn_orient_matrix_UB_12      0.0428257000
_diffrn_orient_matrix_UB_13      0.0029976000
_diffrn_orient_matrix_UB_21      0.0577426000
_diffrn_orient_matrix_UB_22      0.0017340000
_diffrn_orient_matrix_UB_23      -0.0586364000
_diffrn_orient_matrix_UB_31      -0.1633732000
_diffrn_orient_matrix_UB_32      0.0009700000
_diffrn_orient_matrix_UB_33      -0.0261097000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                401
_reflns_number_total             482
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+10.6132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.3132(3) 0.3915(3) 0.06158(8) 0.032(3) Uani 1 1 d . . . . .
Cu1 Cu 0.2043(6) 0.5501(5) 0.06398(15) 0.046(6) Uani 1 1 d . . . . .
Cl1 Cl 0.5337(10) 0.6794(8) 0.6107(4) 0.0422(12) Uiso 1 1 d . . . . .
N2 N 0.246(3) 0.587(3) 0.4504(10) 0.028(3) Uiso 1 1 d . . . . .
N1 N 0.274(3) 0.596(2) 0.2358(9) 0.025(3) Uiso 1 1 d . . . . .
N3 N -0.035(3) 0.497(2) 0.3229(11) 0.033(4) Uiso 1 1 d . . . . .
H3A H -0.111134 0.481127 0.252186 0.040 Uiso 1 1 calc R U . . .
H3B H -0.096145 0.473227 0.386443 0.040 Uiso 1 1 calc R U . . .
C1 C 0.170(3) 0.556(3) 0.3337(12) 0.024(3) Uiso 1 1 d . . . . .
C4 C 0.471(4) 0.653(3) 0.2537(14) 0.037(4) Uiso 1 1 d . . . . .
H4 H 0.564422 0.674105 0.186382 0.044 Uiso 1 1 calc R U . . .
C2 C 0.431(4) 0.645(3) 0.4606(12) 0.029(4) Uiso 1 1 d . . . . .
C3 C 0.566(4) 0.690(3) 0.3684(12) 0.033(4) Uiso 1 1 d . . . . .
H3 H 0.694376 0.736333 0.380148 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.628(5) 3_565 ?
I1 Cu1 2.661(8) . ?
I1 Cu1 2.689(4) 3_665 ?
Cu1 Cu1 2.682(10) 3_565 ?
Cu1 N1 2.047(18) . ?
Cl1 C2 1.77(2) . ?
N2 C1 1.40(3) . ?
N2 C2 1.22(5) . ?
N1 C1 1.36(3) . ?
N1 C4 1.25(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.30(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.44(3) . ?
C2 C3 1.41(4) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 60.9(2) 3_565 . ?
Cu1 I1 Cu1 101.1(2) 3_565 3_665 ?
Cu1 I1 Cu1 77.5(2) . 3_665 ?
I1 Cu1 I1 101.1(2) 3_565 3_665 ?
I1 Cu1 I1 119.1(2) 3_565 . ?
I1 Cu1 I1 102.5(2) . 3_665 ?
I1 Cu1 Cu1 58.9(3) . 3_565 ?
I1 Cu1 Cu1 60.14(14) 3_565 3_565 ?
Cu1 Cu1 I1 113.82(14) 3_565 3_665 ?
N1 Cu1 I1 111.3(10) . . ?
N1 Cu1 I1 113.8(7) . 3_565 ?
N1 Cu1 I1 107.1(7) . 3_665 ?
N1 Cu1 Cu1 139.1(7) . 3_565 ?
C2 N2 C1 118(2) . . ?
C1 N1 Cu1 122(3) . . ?
C4 N1 Cu1 117.9(12) . . ?
C4 N1 C1 118.5(19) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 120(3) . . ?
N3 C1 N2 117(2) . . ?
N3 C1 N1 122.2(18) . . ?
N1 C4 H4 117.0 . . ?
N1 C4 C3 126(2) . . ?
C3 C4 H4 117.0 . . ?
N2 C2 Cl1 115.9(17) . . ?
N2 C2 C3 129(2) . . ?
C3 C2 Cl1 115(3) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 C4 109(3) . . ?
C2 C3 H3 125.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 175.1(19) . . . . ?
Cu1 N1 C1 N3 -15(4) . . . . ?
Cu1 N1 C4 C3 -176(3) . . . . ?
Cl1 C2 C3 C4 178(2) . . . . ?
N2 C2 C3 C4 -4(5) . . . . ?
N1 C4 C3 C2 7(5) . . . . ?
C1 N2 C2 Cl1 -177(2) . . . . ?
C1 N2 C2 C3 5(5) . . . . ?
C1 N1 C4 C3 -10(5) . . . . ?
C4 N1 C1 N2 9(4) . . . . ?
C4 N1 C1 N3 179(3) . . . . ?
C2 N2 C1 N1 -7(4) . . . . ?
C2 N2 C1 N3 -177(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa304
_database_code_depnum_ccdc_archive 'CCDC 2111065'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         3040000(40000)

_cell_length_a                   3.92523(17)
_cell_length_b                   15.644(10)
_cell_length_c                   10.8436(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.173(4)
_cell_angle_gamma                90
_cell_volume                     664.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1782
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3390
_cell_measurement_theta_min      3.9700
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    8.240
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 1 13 0.0360
6 1 -1 0.0285
-1 0 -15 0.0218
-5 -1 -4 0.0188
-3 -1 13 0.0327
0 -22 0 0.0175
0 22 0 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.506     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius =  90.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.6141 0.8468 13.0240 -0.0054 0.6175 0.7865
5.5205 1.2767 -0.8821 0.0038 -0.4022 0.9155
-0.7575 -0.4474 -14.9829 0.0076 -0.8527 -0.5223
-5.2689 -1.3011 -3.7389 -0.0011 0.1085 -0.9941
-3.2696 -0.5351 12.7858 -0.0088 0.9754 -0.2202
0.2952 -22.0635 0.2844 -1.0000 0.0000 0.0000
-0.2952 22.0635 -0.2844 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.311
_diffrn_reflns_Laue_measured_fraction_max 0.261
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2764
_diffrn_reflns_point_group_measured_fraction_full 0.311
_diffrn_reflns_point_group_measured_fraction_max 0.261
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.650
_diffrn_reflns_theta_min         3.983
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.311
_diffrn_measured_fraction_theta_max 0.261
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  23.00   0.50    7.50    --   -0.39  39.00 167.00   78
  2  ω    -22.00   5.00   0.50    7.50    --   -0.39  67.00 -23.00   54
  3  ω     37.00  62.00   0.50   20.00    --   27.38 -67.00-157.00   50
  4  ω    -16.00   9.00   0.50   20.00    --   27.38  81.00 151.00   50
  5  ω    -24.00   1.00   0.50   20.00    --   27.38  97.00 143.00   50
  6  ω     -3.00  46.00   0.50   20.00    --   27.38 -53.00  17.00   98
  7  ω     47.00  75.00   0.50   20.00    --   27.38-114.00-135.00   56
  8  ω     -8.00  16.00   0.50   20.00    --   27.38  67.00 -23.00   48
  9  ω     14.00  39.00   0.50   20.00    --   27.38   0.00   0.00   50
 10  ω    -30.00  -5.00   0.50   20.00    --   27.38 114.00 -45.00   50
 11  ω     57.00  93.00   0.50   20.00    --   27.38-134.00  57.00   72
 12  ω    -11.00  16.00   0.50   20.00    --   27.38 -13.00   3.00   54
 13  ω    -22.00   3.00   0.50   20.00    --  -28.16 -53.00-162.00   50
 14  ω    -43.00  11.00   0.50   20.00    --  -28.16  26.00  -7.00  108
 15  ω    -27.00   1.00   0.50   20.00    --  -28.16  13.00  -3.00   56
 16  ω    -55.00 -30.00   0.50   20.00    --  -28.16 134.00 -57.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0099825000
_diffrn_orient_matrix_UB_12      0.0451727000
_diffrn_orient_matrix_UB_13      -0.0013519000
_diffrn_orient_matrix_UB_21      -0.0632407000
_diffrn_orient_matrix_UB_22      -0.0000711000
_diffrn_orient_matrix_UB_23      0.0601142000
_diffrn_orient_matrix_UB_31      0.1694279000
_diffrn_orient_matrix_UB_32      0.0026047000
_diffrn_orient_matrix_UB_33      0.0262137000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                411
_reflns_number_total             448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0083P)²+11.6692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.30217(18) 0.3846(2) 0.06992(6) 0.019(3) Uani 1 1 d . . . . .
Cu1 Cu 0.2133(4) 0.5509(4) 0.05959(12) 0.023(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5744(7) 0.6810(7) 0.6130(3) 0.0263(7) Uiso 1 1 d . . . . .
N2 N 0.262(2) 0.589(2) 0.4497(7) 0.016(2) Uiso 1 1 d . . . . .
N1 N 0.287(2) 0.5968(19) 0.2309(7) 0.016(2) Uiso 1 1 d . . . . .
N3 N -0.050(2) 0.4973(19) 0.3219(8) 0.019(2) Uiso 1 1 d . . . . .
H3A H -0.133475 0.483288 0.249774 0.023 Uiso 1 1 calc R U . . .
H3B H -0.117832 0.471891 0.386350 0.023 Uiso 1 1 calc R U . . .
C1 C 0.167(2) 0.553(2) 0.3327(8) 0.013(2) Uiso 1 1 d . . . . .
C4 C 0.496(3) 0.662(2) 0.2500(10) 0.019(3) Uiso 1 1 d . . . . .
H4 H 0.579725 0.688888 0.181570 0.022 Uiso 1 1 calc R U . . .
C2 C 0.460(3) 0.648(2) 0.4609(9) 0.018(3) Uiso 1 1 d . . . . .
C3 C 0.597(3) 0.692(2) 0.3663(10) 0.021(3) Uiso 1 1 d . . . . .
H3 H 0.744742 0.738476 0.378991 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.602(4) 3_565 ?
I1 Cu1 2.627(3) 3_665 ?
I1 Cu1 2.627(6) . ?
Cu1 Cu1 2.602(8) 3_565 ?
Cu1 N1 1.998(13) . ?
Cl1 C2 1.761(15) . ?
N2 C1 1.41(2) . ?
N2 C2 1.22(4) . ?
N1 C1 1.40(3) . ?
N1 C4 1.31(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.22(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.39(2) . ?
C2 C3 1.37(3) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 59.69(18) 3_565 . ?
Cu1 I1 Cu1 97.28(17) 3_565 3_665 ?
Cu1 I1 Cu1 72.24(18) . 3_665 ?
I1 Cu1 I1 97.28(17) 3_565 3_665 ?
I1 Cu1 I1 107.76(18) . 3_665 ?
I1 Cu1 I1 120.31(18) 3_565 . ?
I1 Cu1 Cu1 60.63(11) 3_565 3_565 ?
Cu1 Cu1 I1 115.76(10) 3_565 3_665 ?
Cu1 Cu1 I1 59.7(2) 3_565 . ?
N1 Cu1 I1 107.7(8) . . ?
N1 Cu1 I1 106.7(5) . 3_665 ?
N1 Cu1 I1 115.5(6) . 3_565 ?
N1 Cu1 Cu1 137.6(5) . 3_565 ?
C2 N2 C1 121.6(15) . . ?
C1 N1 Cu1 121.4(19) . . ?
C4 N1 Cu1 118.8(9) . . ?
C4 N1 C1 119.0(14) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 116(2) . . ?
N3 C1 N2 120.9(14) . . ?
N3 C1 N1 122.3(13) . . ?
N1 C4 H4 118.2 . . ?
N1 C4 C3 123.7(18) . . ?
C3 C4 H4 118.2 . . ?
N2 C2 Cl1 116.4(13) . . ?
N2 C2 C3 126.0(15) . . ?
C3 C2 Cl1 118(2) . . ?
C4 C3 H3 123.2 . . ?
C2 C3 C4 114(2) . . ?
C2 C3 H3 123.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 174.7(13) . . . . ?
Cu1 N1 C1 N3 -17(3) . . . . ?
Cu1 N1 C4 C3 -172.1(18) . . . . ?
Cl1 C2 C3 C4 179.6(18) . . . . ?
N2 C2 C3 C4 -2(4) . . . . ?
N1 C4 C3 C2 0(3) . . . . ?
C1 N2 C2 Cl1 -176.2(18) . . . . ?
C1 N2 C2 C3 5(4) . . . . ?
C1 N1 C4 C3 -2(4) . . . . ?
C4 N1 C1 N2 5(3) . . . . ?
C4 N1 C1 N3 174(2) . . . . ?
C2 N2 C1 N1 -7(3) . . . . ?
C2 N2 C1 N3 -175(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_02890_296K
_database_code_depnum_ccdc_archive 'CCDC 2111057'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            JLaclpym_77K_296K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_iupac          ?
_chemical_formula_weight         319.99

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.1299(2)
_cell_length_b                   16.7869(6)
_cell_length_c                   11.0839(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.769(3)
_cell_angle_gamma                90
_cell_volume                     765.77(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2090
_cell_measurement_theta_min      3.6893
_cell_measurement_theta_max      24.4270
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.024
_exptl_crystal_density_diffrn    2.776
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592

_exptl_absorpt_coefficient_mu    7.154
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            1386
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             1386
_reflns_number_gt                1099
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0961
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_refine_ls_number_reflns         1386
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+2.1700P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.811
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.834(2) 0.4412(4) 0.6646(6) 0.0261(16) Uani d . . . 1 . .
C C2 0.577(2) 0.3520(5) 0.5386(7) 0.0335(19) Uani d . . . 1 . .
C C3 0.460(2) 0.3103(5) 0.6324(7) 0.0348(19) Uani d . . . 1 . .
H H3 0.335584 0.264317 0.620406 0.042 Uiso calc U . R 1 . .
C C4 0.541(2) 0.3416(4) 0.7453(7) 0.0352(19) Uani d . . . 1 . .
H H4 0.462581 0.316678 0.811956 0.042 Uiso calc U . R 1 . .
Cl Cl1 0.4795(7) 0.32071(15) 0.39045(18) 0.0527(6) Uani d . . . 1 . .
Cu Cu1 0.7946(3) 0.45065(6) 0.93547(8) 0.0368(3) Uani d . . . 1 . .
I I1 0.68747(12) 0.60718(3) 0.94014(4) 0.02928(19) Uani d . . . 1 . .
N N1 0.7257(17) 0.4062(4) 0.7638(5) 0.0296(15) Uani d . . . 1 . .
N N2 0.7584(16) 0.4159(4) 0.5502(5) 0.0282(15) Uani d . . . 1 . .
N N3 1.0288(19) 0.5036(4) 0.6773(6) 0.0400(17) Uani d . . . 1 . .
H H3A 1.099706 0.525611 0.614569 0.048 Uiso calc U . R 1 . .
H H3B 1.084694 0.522175 0.748277 0.048 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N3 . 1.322(10) ?
C1 N2 . 1.348(9) ?
C1 N1 . 1.355(10) ?
C2 N2 . 1.309(10) ?
C2 C3 . 1.375(11) ?
C2 Cl1 . 1.739(8) ?
C3 C4 . 1.373(11) ?
C3 H3 . 0.93 ?
C4 N1 . 1.332(10) ?
C4 H4 . 0.93 ?
Cu1 N1 . 2.042(6) ?
Cu1 I1 3_767 2.6320(12) ?
Cu1 I1 . 2.6659(12) ?
Cu1 I1 3_667 2.6952(12) ?
Cu1 Cu1 3_767 2.695(2) ?
N3 H3A . 0.86 ?
N3 H3B . 0.86 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 C1 N2 . . 116.2(7) ?
N3 C1 N1 . . 119.7(6) ?
N2 C1 N1 . . 124.1(7) ?
N2 C2 C3 . . 125.3(7) ?
N2 C2 Cl1 . . 115.2(6) ?
C3 C2 Cl1 . . 119.5(6) ?
C4 C3 C2 . . 114.8(7) ?
C4 C3 H3 . . 122.6 ?
C2 C3 H3 . . 122.6 ?
N1 C4 C3 . . 123.0(7) ?
N1 C4 H4 . . 118.5 ?
C3 C4 H4 . . 118.5 ?
N1 Cu1 I1 . 3_767 113.43(19) ?
N1 Cu1 I1 . . 111.58(17) ?
I1 Cu1 I1 3_767 . 118.84(4) ?
N1 Cu1 I1 . 3_667 107.1(2) ?
I1 Cu1 I1 3_767 3_667 101.65(4) ?
I1 Cu1 I1 . 3_667 102.37(4) ?
N1 Cu1 Cu1 . 3_767 138.8(2) ?
I1 Cu1 Cu1 3_767 3_767 60.04(4) ?
I1 Cu1 Cu1 . 3_767 58.80(4) ?
I1 Cu1 Cu1 3_667 3_767 114.14(5) ?
Cu1 I1 Cu1 3_767 . 61.16(4) ?
Cu1 I1 Cu1 3_767 3_667 101.65(4) ?
Cu1 I1 Cu1 . 3_667 77.63(4) ?
C4 N1 C1 . . 116.8(6) ?
C4 N1 Cu1 . . 118.3(5) ?
C1 N1 Cu1 . . 124.6(5) ?
C2 N2 C1 . . 115.9(6) ?
C1 N3 H3A . . 120.0 ?
C1 N3 H3B . . 120.0 ?
H3A N3 H3B . . 120.0 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C2 C3 C4 . . . . 1.5(13) ?
Cl1 C2 C3 C4 . . . . -177.6(6) ?
C2 C3 C4 N1 . . . . -1.8(12) ?
C3 C4 N1 C1 . . . . 0.3(12) ?
C3 C4 N1 Cu1 . . . . 175.2(6) ?
N3 C1 N1 C4 . . . . -177.4(8) ?
N2 C1 N1 C4 . . . . 1.8(11) ?
N3 C1 N1 Cu1 . . . . 8.0(11) ?
N2 C1 N1 Cu1 . . . . -172.8(6) ?
C3 C2 N2 C1 . . . . 0.3(12) ?
Cl1 C2 N2 C1 . . . . 179.5(6) ?
N3 C1 N2 C2 . . . . 177.1(7) ?
N1 C1 N2 C2 . . . . -2.1(11) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3A N2 3_766 0.86 2.20 3.054(9) 175.6 ?
N3 H3B I1 . 0.86 3.14 3.766(7) 132.1 ?
C4 H4 I1 3_667 0.93 3.14 3.785(8) 128.2 ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_02890_100K
_database_code_depnum_ccdc_archive 'CCDC 2111067'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            JLaclpym_77K_100K
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_iupac          ?
_chemical_formula_weight         319.99

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.1143(15)
_cell_length_b                   16.538(5)
_cell_length_c                   11.100(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.13(2)
_cell_angle_gamma                90
_cell_volume                     753.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1848
_cell_measurement_theta_min      3.6772
_cell_measurement_theta_max      26.7101
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.024
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592

_exptl_absorpt_coefficient_mu    7.272
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.84


_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            1384
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_full        25.60
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;

Refined as a 2-component perfect inversion twin.
;

_reflns_number_total             1384
_reflns_number_gt                1099
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1161
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_number_reflns         1384
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.929
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.834(2) 0.4412(5) 0.6644(7) 0.0261(19) Uani d . . . 1 . .
C C2 0.576(2) 0.3524(6) 0.5386(8) 0.034(2) Uani d . . . 1 . .
C C3 0.457(2) 0.3105(5) 0.6324(8) 0.035(2) Uani d . . . 1 . .
H H3 0.326386 0.263437 0.620432 0.042 Uiso calc U . R 1 . .
C C4 0.542(3) 0.3416(5) 0.7450(8) 0.034(2) Uani d . . . 1 . .
H H4 0.46259 0.315108 0.812981 0.04 Uiso calc U . R 1 . .
Cl Cl1 0.4803(8) 0.32075(17) 0.3904(2) 0.0520(7) Uani d . . . 1 . .
Cu Cu1 0.7947(3) 0.45064(7) 0.93540(9) 0.0359(3) Uani d . . . 1 . .
I I1 0.68753(14) 0.60715(3) 0.94015(5) 0.0287(2) Uani d . . . 1 . .
N N1 0.726(2) 0.4063(4) 0.7642(6) 0.0296(17) Uani d . . . 1 . .
N N2 0.7589(19) 0.4158(4) 0.5504(6) 0.0280(17) Uani d . . . 1 . .
N N3 1.030(2) 0.5036(5) 0.6773(7) 0.039(2) Uani d . . . 1 . .
H H3A 1.104907 0.526549 0.613338 0.047 Uiso calc U . R 1 . .
H H3B 1.086714 0.522482 0.749872 0.047 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N3 . 1.309(12) ?
C1 N2 . 1.348(10) ?
C1 N1 . 1.353(11) ?
C2 N2 . 1.292(12) ?
C2 C3 . 1.370(13) ?
C2 Cl1 . 1.743(8) ?
C3 C4 . 1.373(12) ?
C3 H3 . 0.95 ?
C4 N1 . 1.321(11) ?
C4 H4 . 0.95 ?
Cu1 N1 . 2.037(7) ?
Cu1 I1 . 2.6269(15) ?
Cu1 I1 3_767 2.6337(16) ?
Cu1 I1 3_667 2.6744(15) ?
Cu1 Cu1 3_767 2.689(2) ?
N3 H3A . 0.88 ?
N3 H3B . 0.88 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 C1 N2 . . 116.5(8) ?
N3 C1 N1 . . 118.8(7) ?
N2 C1 N1 . . 124.6(8) ?
N2 C2 C3 . . 124.8(8) ?
N2 C2 Cl1 . . 115.5(7) ?
C3 C2 Cl1 . . 119.8(7) ?
C2 C3 C4 . . 114.9(8) ?
C2 C3 H3 . . 122.5 ?
C4 C3 H3 . . 122.5 ?
N1 C4 C3 . . 123.7(8) ?
N1 C4 H4 . . 118.1 ?
C3 C4 H4 . . 118.1 ?
N1 Cu1 I1 . . 111.18(19) ?
N1 Cu1 I1 . 3_767 114.2(2) ?
I1 Cu1 I1 . 3_767 118.53(5) ?
N1 Cu1 I1 . 3_667 107.2(2) ?
I1 Cu1 I1 . 3_667 102.12(5) ?
I1 Cu1 I1 3_767 3_667 101.63(5) ?
N1 Cu1 Cu1 . 3_767 139.0(2) ?
I1 Cu1 Cu1 . 3_767 59.39(5) ?
I1 Cu1 Cu1 3_767 3_767 59.14(5) ?
I1 Cu1 Cu1 3_667 3_767 113.74(6) ?
Cu1 I1 Cu1 . 3_767 61.47(5) ?
Cu1 I1 Cu1 . 3_667 77.88(5) ?
Cu1 I1 Cu1 3_767 3_667 101.63(5) ?
C4 N1 C1 . . 115.6(7) ?
C4 N1 Cu1 . . 118.8(6) ?
C1 N1 Cu1 . . 125.4(5) ?
C2 N2 C1 . . 116.2(7) ?
C1 N3 H3A . . 120.0 ?
C1 N3 H3B . . 120.0 ?
H3A N3 H3B . . 120.0 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C2 C3 C4 . . . . 1.2(15) ?
Cl1 C2 C3 C4 . . . . -178.6(7) ?
C2 C3 C4 N1 . . . . -0.9(15) ?
C3 C4 N1 C1 . . . . -0.5(14) ?
C3 C4 N1 Cu1 . . . . 174.5(8) ?
N3 C1 N1 C4 . . . . -177.1(9) ?
N2 C1 N1 C4 . . . . 1.9(13) ?
N3 C1 N1 Cu1 . . . . 8.2(12) ?
N2 C1 N1 Cu1 . . . . -172.8(7) ?
C3 C2 N2 C1 . . . . 0.0(14) ?
Cl1 C2 N2 C1 . . . . 179.8(7) ?
N3 C1 N2 C2 . . . . 177.4(9) ?
N1 C1 N2 C2 . . . . -1.6(13) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3A N2 3_766 0.88 2.16 3.039(10) 174.6 ?
N3 H3B I1 . 0.88 3.10 3.745(8) 131.7 ?
C4 H4 I1 3_667 0.95 3.13 3.781(9) 127.3 ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa000
_database_code_depnum_ccdc_archive 'CCDC 2111073'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         0.000(1)

_cell_length_a                   4.1357(2)
_cell_length_b                   16.8286(8)
_cell_length_c                   11.1122(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.765(4)
_cell_angle_gamma                90
_cell_volume                     770.71(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5530
_cell_measurement_theta_min      2.4150
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    7.108
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 14 0.0375
0 24 0 0.0168
-2 12 -12 0.0218
0 -24 0 0.0112
0 0 16 0.0332
6 0 2 0.0353
1 0 -16 0.0268
-6 0 -3 0.0135

_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.8349 0.9986 14.3959 0.0588 -0.0078 0.9982
-0.0373 23.7213 0.1651 0.9914 -0.1302 -0.0093
-1.5962 12.3642 -12.2678 0.5022 -0.0659 -0.8623
0.0373 -23.7213 -0.1651 -0.9914 0.1302 0.0093
0.2553 -0.4498 15.5373 0.0358 0.2711 0.9619
5.6796 -0.0222 2.2773 -0.1110 -0.8455 0.5223
0.5970 0.4599 -15.6596 -0.0536 -0.4073 -0.9117
-5.6383 0.0358 -2.7319 0.1089 0.8299 -0.5471

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2657
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 116.00   1.00   12.50    --   25.94 178.00  60.00   46
  2  ω   -114.00 -40.00   1.00   12.50    --  -26.73-178.00 -60.00   74
  3  ω    -87.00  36.00   1.00   12.50    --  -26.73  19.00 -60.00  123
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209242000
_diffrn_orient_matrix_UB_12      0.0417356000
_diffrn_orient_matrix_UB_13      0.0038533000
_diffrn_orient_matrix_UB_21      -0.1568515000
_diffrn_orient_matrix_UB_22      -0.0058755000
_diffrn_orient_matrix_UB_23      0.0198574000
_diffrn_orient_matrix_UB_31      0.0675891000
_diffrn_orient_matrix_UB_32      -0.0007105000
_diffrn_orient_matrix_UB_33      0.0607767000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1342
_reflns_number_total             1553
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+0.4118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.68786(7) 0.60714(2) 0.94023(3) 0.03004(11) Uani 1 1 d . . . . .
Cu1 Cu 0.79417(16) 0.45069(4) 0.93547(5) 0.03834(18) Uani 1 1 d . . . . .
Cl1 Cl 0.4794(4) 0.32057(10) 0.39019(11) 0.0530(4) Uani 1 1 d . . . . .
N1 N 0.7263(10) 0.4063(2) 0.7641(3) 0.0288(9) Uani 1 1 d . . . . .
N2 N 0.7589(10) 0.4153(3) 0.5502(3) 0.0309(9) Uani 1 1 d . . . . .
N3 N 1.0289(11) 0.5030(3) 0.6788(4) 0.0396(11) Uani 1 1 d . . . . .
H3A H 1.083752 0.521352 0.749791 0.048 Uiso 1 1 calc R U . . .
H3B H 1.099955 0.525372 0.616518 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5402(12) 0.3412(3) 0.7445(4) 0.0321(11) Uani 1 1 d . . . . .
H4 H 0.462107 0.315998 0.810688 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5748(12) 0.3523(3) 0.5384(4) 0.0314(11) Uani 1 1 d . . . . .
C1 C 0.8360(11) 0.4407(3) 0.6653(4) 0.0285(11) Uani 1 1 d . . . . .
C3 C 0.4601(12) 0.3101(3) 0.6322(4) 0.0342(11) Uani 1 1 d . . . . .
H3 H 0.337494 0.264070 0.620100 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6367(7) 3_767 ?
I1 Cu1 2.6706(8) . ?
I1 Cu1 2.6993(7) 3_667 ?
Cu1 Cu1 2.7027(13) 3_767 ?
Cu1 N1 2.043(4) . ?
Cl1 C2 1.745(5) . ?
N1 C4 1.346(6) . ?
N1 C1 1.353(6) . ?
N2 C2 1.306(6) . ?
N2 C1 1.361(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.318(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.368(7) . ?
C2 C3 1.377(7) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 61.22(3) 3_767 . ?
Cu1 I1 Cu1 101.61(2) 3_767 3_667 ?
Cu1 I1 Cu1 77.56(3) . 3_667 ?
I1 Cu1 I1 102.44(2) . 3_667 ?
I1 Cu1 I1 101.61(2) 3_767 3_667 ?
I1 Cu1 I1 118.78(2) 3_767 . ?
I1 Cu1 Cu1 58.77(3) . 3_767 ?
I1 Cu1 Cu1 60.01(3) 3_767 3_767 ?
I1 Cu1 Cu1 114.16(3) 3_667 3_767 ?
N1 Cu1 I1 113.32(12) . 3_767 ?
N1 Cu1 I1 111.65(11) . . ?
N1 Cu1 I1 107.15(11) . 3_667 ?
N1 Cu1 Cu1 138.67(12) . 3_767 ?
C4 N1 Cu1 118.8(3) . . ?
C4 N1 C1 116.3(4) . . ?
C1 N1 Cu1 124.8(3) . . ?
C2 N2 C1 116.1(4) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C4 H4 118.3 . . ?
N1 C4 C3 123.4(4) . . ?
C3 C4 H4 118.3 . . ?
N2 C2 Cl1 115.3(4) . . ?
N2 C2 C3 125.2(4) . . ?
C3 C2 Cl1 119.5(4) . . ?
N1 C1 N2 124.0(5) . . ?
N3 C1 N1 119.3(4) . . ?
N3 C1 N2 116.7(4) . . ?
C4 C3 C2 114.9(5) . . ?
C4 C3 H3 122.5 . . ?
C2 C3 H3 122.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C4 C3 175.1(4) . . . . ?
Cu1 N1 C1 N2 -172.5(4) . . . . ?
Cu1 N1 C1 N3 7.3(6) . . . . ?
Cl1 C2 C3 C4 -178.1(4) . . . . ?
N1 C4 C3 C2 -2.3(7) . . . . ?
N2 C2 C3 C4 3.0(8) . . . . ?
C4 N1 C1 N2 2.6(7) . . . . ?
C4 N1 C1 N3 -177.6(5) . . . . ?
C2 N2 C1 N1 -2.0(7) . . . . ?
C2 N2 C1 N3 178.2(5) . . . . ?
C1 N1 C4 C3 -0.3(7) . . . . ?
C1 N2 C2 Cl1 -179.9(3) . . . . ?
C1 N2 C2 C3 -1.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.073
_oxdiff_exptl_absorpt_empirical_full_min 0.921
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa914
_database_code_depnum_ccdc_archive 'CCDC 2111070'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         9140000(40000)

_cell_length_a                   3.7044(2)
_cell_length_b                   14.992(8)
_cell_length_c                   10.5400(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.467(5)
_cell_angle_gamma                90
_cell_volume                     585.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1071
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.0080
_cell_measurement_theta_min      4.0860
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.540
_exptl_absorpt_coefficient_mu    9.362
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 3 1 0.0261
0 1 15 0.0268
5 -3 2 0.0191
1 -2 -15 0.0283
-1 -21 1 0.0175
1 21 -1 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.506     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius = 115.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.1550 3.2739 0.5774 0.0034 -0.3674 0.9300
0.4611 1.1607 14.7225 0.0081 -0.9041 -0.4273
5.1021 -2.9941 1.9302 -0.0020 0.2050 -0.9788
1.0765 -2.1004 -14.5206 -0.0089 0.9899 0.1412
-0.7835 -20.9023 0.9356 -1.0000 0.0000 0.0000
0.7835 20.9023 -0.9356 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.367
_diffrn_reflns_Laue_measured_fraction_max 0.298
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1326
_diffrn_reflns_point_group_measured_fraction_full 0.367
_diffrn_reflns_point_group_measured_fraction_max 0.298
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.501
_diffrn_reflns_theta_min         4.100
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.367
_diffrn_measured_fraction_theta_max 0.298
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -68.00   0.50   12.50    --   -0.39-178.00 -90.00   46
  2  ω    -31.00  -4.00   0.50   12.50    --   -0.39   0.00-180.00   54
  3  ω     -5.00  21.00   0.50   32.50    --   30.59  53.00 162.00   52
  4  ω     40.00  72.00   0.50   32.50    --   30.59-114.00  45.00   64
  5  ω    -42.00 -17.00   0.50   32.50    --   30.59 134.00 -57.00   50
  6  ω    -44.00  28.00   0.50   32.50    --  -31.37  13.00  -3.00  144
  7  ω    -62.00  -9.00   0.50   32.50    --  -31.37  67.00 -23.00  106
  8  ω    -10.00  15.00   0.50   32.50    --  -31.37 -39.00  12.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0284733000
_diffrn_orient_matrix_UB_12      0.0465946000
_diffrn_orient_matrix_UB_13      -0.0040161000
_diffrn_orient_matrix_UB_21      0.0609889000
_diffrn_orient_matrix_UB_22      -0.0051023000
_diffrn_orient_matrix_UB_23      -0.0629158000
_diffrn_orient_matrix_UB_31      -0.1794909000
_diffrn_orient_matrix_UB_32      0.0056606000
_diffrn_orient_matrix_UB_33      -0.0238477000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                434
_reflns_number_total             485
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+3.1977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.27652(11) 0.37822(11) 0.07763(4) 0.0106(11) Uani 1 1 d . . . . .
Cu1 Cu 0.2329(2) 0.5482(2) 0.05410(8) 0.0171(18) Uani 1 1 d . . . . .
Cl1 Cl 0.6053(4) 0.6817(4) 0.61360(16) 0.0173(4) Uiso 1 1 d . . . . .
N2 N 0.2696(15) 0.5842(12) 0.4502(5) 0.0145(15) Uiso 1 1 d . . . . .
N1 N 0.2950(14) 0.5980(11) 0.2256(5) 0.0119(13) Uiso 1 1 d . . . . .
N3 N -0.0704(15) 0.4950(11) 0.3200(5) 0.0134(14) Uiso 1 1 d . . . . .
H3A H -0.141402 0.476781 0.246070 0.016 Uiso 1 1 calc R U . . .
H3B H -0.153943 0.470489 0.386929 0.016 Uiso 1 1 calc R U . . .
C1 C 0.1657(17) 0.5601(13) 0.3306(6) 0.0115(15) Uiso 1 1 d . . . . .
C4 C 0.5235(18) 0.6660(13) 0.2427(6) 0.0134(16) Uiso 1 1 d . . . . .
H4 H 0.612116 0.694608 0.171617 0.016 Uiso 1 1 calc R U . . .
C2 C 0.4879(17) 0.6494(13) 0.4599(6) 0.0118(15) Uiso 1 1 d . . . . .
C3 C 0.6321(18) 0.6952(14) 0.3596(6) 0.0152(16) Uiso 1 1 d . . . . .
H3 H 0.791737 0.742582 0.371211 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.564(2) 3_565 ?
I1 Cu1 2.564(3) . ?
I1 Cu1 2.565(2) 3_665 ?
Cu1 Cu1 2.503(4) 3_565 ?
Cu1 Cu1 2.723(4) 3_665 ?
Cu1 N1 1.964(8) . ?
Cl1 C2 1.735(8) . ?
N2 C1 1.358(11) . ?
N2 C2 1.27(2) . ?
N1 C1 1.343(13) . ?
N1 C4 1.33(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.31(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.360(13) . ?
C2 C3 1.380(17) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 58.42(9) 3_565 . ?
Cu1 I1 Cu1 92.49(10) 3_565 3_665 ?
Cu1 I1 Cu1 64.14(9) . 3_665 ?
I1 Cu1 I1 92.49(10) 3_565 3_665 ?
I1 Cu1 I1 115.86(9) . 3_665 ?
I1 Cu1 I1 121.58(9) 3_565 . ?
I1 Cu1 Cu1 57.93(6) 3_665 3_665 ?
I1 Cu1 Cu1 57.94(12) . 3_665 ?
I1 Cu1 Cu1 122.28(5) 3_565 3_665 ?
Cu1 Cu1 I1 60.80(7) 3_565 3_565 ?
Cu1 Cu1 I1 60.78(14) 3_565 . ?
Cu1 Cu1 I1 119.44(5) 3_565 3_665 ?
Cu1 Cu1 Cu1 90.19(17) 3_565 3_665 ?
N1 Cu1 I1 113.7(4) . 3_565 ?
N1 Cu1 I1 105.5(3) . 3_665 ?
N1 Cu1 I1 106.5(5) . . ?
N1 Cu1 Cu1 121.2(2) . 3_665 ?
N1 Cu1 Cu1 134.6(3) . 3_565 ?
C2 N2 C1 116.4(10) . . ?
C1 N1 Cu1 124.2(11) . . ?
C4 N1 Cu1 118.3(5) . . ?
C4 N1 C1 116.8(9) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 123.6(13) . . ?
N3 C1 N2 116.7(10) . . ?
N3 C1 N1 119.7(8) . . ?
N1 C4 H4 118.6 . . ?
N1 C4 C3 122.7(11) . . ?
C3 C4 H4 118.6 . . ?
N2 C2 Cl1 115.8(7) . . ?
N2 C2 C3 125.4(9) . . ?
C3 C2 Cl1 118.9(11) . . ?
C4 C3 C2 115.0(15) . . ?
C4 C3 H3 122.5 . . ?
C2 C3 H3 122.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 166.0(11) . . . . ?
Cu1 N1 C1 N3 -12.8(17) . . . . ?
Cu1 N1 C4 C3 -168.5(11) . . . . ?
Cl1 C2 C3 C4 -179.4(11) . . . . ?
N2 C2 C3 C4 0(2) . . . . ?
N1 C4 C3 C2 0(2) . . . . ?
C1 N2 C2 Cl1 177.8(10) . . . . ?
C1 N2 C2 C3 -2(2) . . . . ?
C1 N1 C4 C3 2(2) . . . . ?
C4 N1 C1 N2 -4(2) . . . . ?
C4 N1 C1 N3 177.5(12) . . . . ?
C2 N2 C1 N1 4(2) . . . . ?
C2 N2 C1 N3 -177.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.672
_oxdiff_exptl_absorpt_empirical_full_min 0.730
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa625
_database_code_depnum_ccdc_archive 'CCDC 2111066'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         6250000(40000)

_cell_length_a                   3.7873(3)
_cell_length_b                   15.263(11)
_cell_length_c                   10.6557(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.165(6)
_cell_angle_gamma                90
_cell_volume                     615.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    885
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.6180
_cell_measurement_theta_min      4.0360
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    8.900
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 3 1 0.0226
0 0 15 0.0276
5 -3 2 0.0213
1 -1 -15 0.0273
-1 -21 0 0.0175
1 21 0 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.504     0.565
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius = 105.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.2828 3.1055 0.8769 0.0039 -0.4220 0.9066
0.4970 0.4654 14.8909 0.0078 -0.8761 -0.4821
5.2377 -2.9577 1.5271 -0.0026 0.2719 -0.9623
0.6403 -1.1273 -14.9489 -0.0086 0.9589 0.2834
-0.7467 -21.2990 0.4712 -1.0000 0.0000 0.0000
0.7467 21.2990 -0.4712 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.355
_diffrn_reflns_Laue_measured_fraction_max 0.282
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1217
_diffrn_reflns_point_group_measured_fraction_full 0.355
_diffrn_reflns_point_group_measured_fraction_max 0.282
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.858
_diffrn_reflns_theta_min         4.054
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.355
_diffrn_measured_fraction_theta_max 0.282
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  27.00   0.50   10.00    --   -0.39  39.00 167.00   50
  2  ω     30.00  59.00   0.50   27.50    --   29.75-134.00  57.00   58
  3  ω     63.00  93.00   0.50   27.50    --   29.75-134.00  57.00   60
  4  ω    -13.00  11.00   0.50   27.50    --   29.75  81.00 -29.00   48
  5  ω     21.00  57.00   0.50   27.50    --   29.75 -67.00  23.00   72
  6  ω    -35.00  22.00   0.50   27.50    --  -30.54   0.00 180.00  114
  7  ω    -26.00   4.00   0.50   27.50    --  -30.54 -39.00-167.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0260009000
_diffrn_orient_matrix_UB_12      0.0459997000
_diffrn_orient_matrix_UB_13      -0.0017801000
_diffrn_orient_matrix_UB_21      0.0675832000
_diffrn_orient_matrix_UB_22      -0.0037181000
_diffrn_orient_matrix_UB_23      -0.0609736000
_diffrn_orient_matrix_UB_31      -0.1728386000
_diffrn_orient_matrix_UB_32      0.0054666000
_diffrn_orient_matrix_UB_33      -0.0267760000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                446
_reflns_number_total             500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+2.0625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.28595(13) 0.38040(13) 0.07471(5) 0.0145(14) Uani 1 1 d . . . . .
Cu1 Cu 0.2271(3) 0.5490(3) 0.05590(9) 0.023(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5945(5) 0.6819(4) 0.61344(18) 0.0206(5) Uiso 1 1 d . . . . .
N5 N 0.2669(17) 0.5841(13) 0.4506(6) 0.0134(16) Uiso 1 1 d . . . . .
N1 N 0.2931(17) 0.5970(13) 0.2284(6) 0.0142(16) Uiso 1 1 d . . . . .
N2 N -0.0606(17) 0.4929(13) 0.3210(6) 0.0139(16) Uiso 1 1 d . . . . .
H2A H -0.141321 0.468550 0.386803 0.017 Uiso 1 1 calc R U . . .
H2B H -0.128659 0.474777 0.247541 0.017 Uiso 1 1 calc R U . . .
C1 C 0.167(2) 0.5578(16) 0.3326(7) 0.0133(19) Uiso 1 1 d . . . . .
C4 C 0.515(2) 0.6635(17) 0.2452(7) 0.0164(19) Uiso 1 1 d . . . . .
H4 H 0.606952 0.689737 0.174771 0.020 Uiso 1 1 calc R U . . .
C2 C 0.478(2) 0.6513(17) 0.4599(7) 0.0160(19) Uiso 1 1 d . . . . .
C3 C 0.616(2) 0.6955(17) 0.3615(7) 0.0152(18) Uiso 1 1 d . . . . .
H3 H 0.765451 0.743463 0.372398 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.583(3) 3_565 ?
I1 Cu1 2.587(2) 3_665 ?
I1 Cu1 2.590(4) . ?
Cu1 Cu1 2.541(5) 3_565 ?
Cu1 Cu1 2.848(5) 3_665 ?
Cu1 N1 1.986(10) . ?
Cl1 C2 1.741(11) . ?
N5 C1 1.360(13) . ?
N5 C2 1.30(3) . ?
N1 C1 1.364(16) . ?
N1 C4 1.32(3) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C1 1.32(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(17) . ?
C2 C3 1.37(2) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 94.20(12) 3_565 3_665 ?
Cu1 I1 Cu1 58.86(11) 3_565 . ?
Cu1 I1 Cu1 66.76(11) 3_665 . ?
I1 Cu1 I1 121.14(11) 3_565 . ?
I1 Cu1 I1 113.24(11) 3_665 . ?
I1 Cu1 I1 94.20(12) 3_565 3_665 ?
I1 Cu1 Cu1 56.58(14) . 3_665 ?
I1 Cu1 Cu1 56.66(7) 3_665 3_665 ?
I1 Cu1 Cu1 122.47(6) 3_565 3_665 ?
Cu1 Cu1 I1 60.71(8) 3_565 3_565 ?
Cu1 Cu1 I1 118.46(6) 3_565 3_665 ?
Cu1 Cu1 I1 60.43(16) 3_565 . ?
Cu1 Cu1 Cu1 89.10(19) 3_565 3_665 ?
N1 Cu1 I1 114.2(4) . 3_565 ?
N1 Cu1 I1 106.7(5) . . ?
N1 Cu1 I1 106.1(4) . 3_665 ?
N1 Cu1 Cu1 120.9(3) . 3_665 ?
N1 Cu1 Cu1 135.3(3) . 3_565 ?
C2 N5 C1 116.9(12) . . ?
C1 N1 Cu1 123.7(13) . . ?
C4 N1 Cu1 117.7(6) . . ?
C4 N1 C1 117.8(10) . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
N5 C1 N1 121.9(16) . . ?
N2 C1 N5 117.9(12) . . ?
N2 C1 N1 120.2(10) . . ?
N1 C4 H4 118.4 . . ?
N1 C4 C3 123.2(13) . . ?
C3 C4 H4 118.4 . . ?
N5 C2 Cl1 114.5(9) . . ?
N5 C2 C3 125.5(11) . . ?
C3 C2 Cl1 119.9(14) . . ?
C4 C3 H3 122.7 . . ?
C2 C3 C4 114.6(18) . . ?
C2 C3 H3 122.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N5 168.7(12) . . . . ?
Cu1 N1 C1 N2 -12(2) . . . . ?
Cu1 N1 C4 C3 -171.9(13) . . . . ?
Cl1 C2 C3 C4 177.8(13) . . . . ?
N5 C2 C3 C4 0(3) . . . . ?
N1 C4 C3 C2 2(3) . . . . ?
C1 N5 C2 Cl1 179.8(12) . . . . ?
C1 N5 C2 C3 -2(2) . . . . ?
C1 N1 C4 C3 -2(3) . . . . ?
C4 N1 C1 N5 -1(2) . . . . ?
C4 N1 C1 N2 178.4(16) . . . . ?
C2 N5 C1 N1 3(2) . . . . ?
C2 N5 C1 N2 -176.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa711
_database_code_depnum_ccdc_archive 'CCDC 2111071'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         7110000(40000)

_cell_length_a                   3.7606(3)
_cell_length_b                   15.186(8)
_cell_length_c                   10.6241(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.855(6)
_cell_angle_gamma                90
_cell_volume                     606.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    868
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3860
_cell_measurement_theta_min      4.0550
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    9.034
_exptl_absorpt_correction_T_max  0.416
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 4 1 0.0251
0 1 15 0.0335
5 -3 3 0.0191
1 -1 -15 0.0255
-1 -21 1 0.0175
1 21 -1 0.0175

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.508     0.566
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius = 110.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.2168 3.5576 1.3553 0.0042 -0.4553 0.8903
0.3497 0.8462 14.8840 0.0080 -0.8903 -0.4553
5.1250 -3.2096 2.6087 -0.0020 0.2050 -0.9788
0.5127 -1.4195 -14.9043 -0.0085 0.9530 0.3028
-0.8476 -21.1386 0.7052 -1.0000 0.0000 0.0000
0.8476 21.1386 -0.7052 1.0000 0.0000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.369
_diffrn_reflns_Laue_measured_fraction_max 0.297
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1080
_diffrn_reflns_point_group_measured_fraction_full 0.369
_diffrn_reflns_point_group_measured_fraction_max 0.297
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.438
_diffrn_reflns_theta_min         4.066
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.369
_diffrn_measured_fraction_theta_max 0.297
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  71.00   0.50   30.00    --   29.75 -97.00  35.00   52
  2  ω      4.00  30.00   0.50   30.00    --   29.75 -97.00  35.00   52
  3  ω     34.00  69.00   0.50   30.00    --   29.75-134.00  57.00   70
  4  ω      8.00  33.00   0.50   30.00    --  -30.54 -26.00-172.00   50
  5  ω    -41.00 -10.00   0.50   30.00    --  -30.54  67.00 -23.00   62
  6  ω    -23.00  41.00   0.50   30.00    --  -30.54 -26.00   7.00  128
  7  ω    -30.00  -1.00   0.50   30.00    --  -30.54 -26.00-172.00   58
  8  ω    -11.00  12.00   0.50   30.00    --  -30.54 -81.00-151.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0298477000
_diffrn_orient_matrix_UB_12      0.0460170000
_diffrn_orient_matrix_UB_13      -0.0027830000
_diffrn_orient_matrix_UB_21      0.0681370000
_diffrn_orient_matrix_UB_22      -0.0047722000
_diffrn_orient_matrix_UB_23      -0.0611452000
_diffrn_orient_matrix_UB_31      -0.1735106000
_diffrn_orient_matrix_UB_32      0.0060616000
_diffrn_orient_matrix_UB_33      -0.0268591000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                442
_reflns_number_total             498
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.8173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.28270(14) 0.37971(13) 0.07571(5) 0.0137(15) Uani 1 1 d . . . . .
Cu1 Cu 0.2295(3) 0.5483(3) 0.05540(10) 0.023(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5983(6) 0.6822(5) 0.61365(19) 0.0190(6) Uiso 1 1 d . . . . .
N2 N 0.2678(19) 0.5829(14) 0.4513(7) 0.0136(17) Uiso 1 1 d . . . . .
N1 N 0.2943(19) 0.5980(13) 0.2273(7) 0.0147(18) Uiso 1 1 d . . . . .
N3 N -0.0643(18) 0.4951(13) 0.3201(7) 0.0129(18) Uiso 1 1 d . . . . .
H3A H -0.139186 0.478587 0.246463 0.016 Uiso 1 1 calc R U . . .
H3B H -0.143407 0.469967 0.386070 0.016 Uiso 1 1 calc R U . . .
C1 C 0.166(2) 0.5575(17) 0.3315(8) 0.014(2) Uiso 1 1 d . . . . .
C4 C 0.518(2) 0.6650(17) 0.2443(8) 0.013(2) Uiso 1 1 d . . . . .
H4 H 0.608646 0.691966 0.173567 0.015 Uiso 1 1 calc R U . . .
C2 C 0.483(2) 0.6520(16) 0.4607(8) 0.016(2) Uiso 1 1 d . . . . .
C3 C 0.622(2) 0.6962(17) 0.3605(7) 0.016(2) Uiso 1 1 d . . . . .
H3 H 0.775739 0.743840 0.370997 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.576(4) . ?
I1 Cu1 2.582(3) 3_665 ?
I1 Cu1 2.583(3) 3_565 ?
Cu1 Cu1 2.527(5) 3_565 ?
Cu1 Cu1 2.798(5) 3_665 ?
Cu1 N1 1.984(10) . ?
Cl1 C2 1.730(11) . ?
N2 C1 1.372(14) . ?
N2 C2 1.33(3) . ?
N1 C1 1.366(17) . ?
N1 C4 1.33(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.29(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.368(17) . ?
C2 C3 1.38(2) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 65.71(11) . 3_665 ?
Cu1 I1 Cu1 58.64(11) . 3_565 ?
Cu1 I1 Cu1 93.45(12) 3_665 3_565 ?
I1 Cu1 I1 121.36(11) . 3_565 ?
I1 Cu1 I1 93.45(12) 3_665 3_565 ?
I1 Cu1 I1 114.29(11) . 3_665 ?
I1 Cu1 Cu1 122.32(6) 3_565 3_665 ?
I1 Cu1 Cu1 57.05(7) 3_665 3_665 ?
I1 Cu1 Cu1 57.25(14) . 3_665 ?
Cu1 Cu1 I1 60.81(16) 3_565 . ?
Cu1 Cu1 I1 118.75(7) 3_565 3_665 ?
Cu1 Cu1 I1 60.54(8) 3_565 3_565 ?
Cu1 Cu1 Cu1 89.7(2) 3_565 3_665 ?
N1 Cu1 I1 107.1(5) . . ?
N1 Cu1 I1 113.7(4) . 3_565 ?
N1 Cu1 I1 105.5(4) . 3_665 ?
N1 Cu1 Cu1 121.2(3) . 3_665 ?
N1 Cu1 Cu1 135.4(3) . 3_565 ?
C2 N2 C1 116.2(13) . . ?
C1 N1 Cu1 122.6(14) . . ?
C4 N1 Cu1 118.3(6) . . ?
C4 N1 C1 118.2(11) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N1 C1 N2 122.1(17) . . ?
N3 C1 N2 117.3(13) . . ?
N3 C1 N1 120.6(10) . . ?
N1 C4 H4 118.3 . . ?
N1 C4 C3 123.3(13) . . ?
C3 C4 H4 118.3 . . ?
N2 C2 Cl1 114.4(9) . . ?
N2 C2 C3 125.0(11) . . ?
C3 C2 Cl1 120.5(15) . . ?
C4 C3 C2 115.1(19) . . ?
C4 C3 H3 122.4 . . ?
C2 C3 H3 122.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 167.5(13) . . . . ?
Cu1 N1 C1 N3 -15(2) . . . . ?
Cu1 N1 C4 C3 -170.4(14) . . . . ?
Cl1 C2 C3 C4 178.5(13) . . . . ?
N2 C2 C3 C4 1(3) . . . . ?
N1 C4 C3 C2 1(3) . . . . ?
C1 N2 C2 Cl1 179.2(12) . . . . ?
C1 N2 C2 C3 -3(3) . . . . ?
C1 N1 C4 C3 -1(3) . . . . ?
C4 N1 C1 N2 -1(3) . . . . ?
C4 N1 C1 N3 176.7(16) . . . . ?
C2 N2 C1 N1 3(3) . . . . ?
C2 N2 C1 N3 -174.7(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CuI_pymCl_GPa572
_database_code_depnum_ccdc_archive 'CCDC 2111074'
loop_
_audit_author_name
_audit_author_address
'Javier Gonzalez-Platas'
;Universidad de La Laguna
Spain
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jplatas@ull.edu.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H4 Cl Cu I N3'
_chemical_formula_sum            'C4 H4 Cl Cu I N3'
_chemical_formula_weight         319.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 Cl1 Cu1 I1 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_diffrn_ambient_pressure         5720000(40000)

_cell_length_a                   3.8107(3)
_cell_length_b                   15.280(12)
_cell_length_c                   10.6978(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.270(6)
_cell_angle_gamma                90
_cell_volume                     622.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    990
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.8660
_cell_measurement_theta_min      4.0260
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    8.802
_exptl_absorpt_correction_T_max  0.420
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 3 0 0.0261
1 21 0 0.0175
-1 -21 0 0.0175
1 -1 -15 0.0273
0 1 15 0.0310
5 -3 3 0.0191

_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.035
_exptl_oxdiff_absorpt_process_details 
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)

 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.505     0.565
         range of gasket transmission (min-max)           1.000     1.000
         range of P media transmission (min-max)          1.000     1.000

 thickness of diamond anvil 1: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1

 thickness of diamond anvil 2: 14.200 mm, mu =  0.0200 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1

    Gasket shadowing corrections were made based upon
    Gasket thickness =  70.0 microns, radius = 105.0 microns
    Gasket absorption coeff =        20.00 mm-1
    REFLECTION WAS CONSIDERED TOTALLY OBSCURED IF
 FRACTION CRYSTAL ILLUMINATED WAS LESS THAN 0.00

    Non-absorbing pressure medium
;
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.3128 2.8514 0.0343 0.0034 -0.3674 0.9300
0.6973 21.4323 -0.3755 1.0000 0.0000 0.0000
-0.6973 -21.4323 0.3755 -1.0000 0.0000 0.0000
0.6479 -0.9674 -14.9883 -0.0086 0.9589 0.2834
0.1921 0.5175 15.0060 0.0081 -0.9023 -0.4311
5.2065 -2.6892 2.5082 -0.0020 0.2050 -0.9788

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.354
_diffrn_reflns_Laue_measured_fraction_max 0.297
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1273
_diffrn_reflns_point_group_measured_fraction_full 0.354
_diffrn_reflns_point_group_measured_fraction_max 0.297
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.337
_diffrn_reflns_theta_min         4.039
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.354
_diffrn_measured_fraction_theta_max 0.297
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   4.00   0.50    7.50    --   -0.39  57.00 150.00   44
  2  ω     30.00  56.00   0.50   27.50    --   30.59 -99.00  30.00   52
  3  ω     71.00 109.00   0.50   27.50    --   30.59 178.00  90.00   76
  4  ω      1.00  27.00   0.50   27.50    --   30.59 -81.00  29.00   52
  5  ω     31.00  66.00   0.50   27.50    --   30.59 -81.00  29.00   70
  6  ω    -11.00  12.00   0.50   27.50    --  -31.37 -81.00-151.00   46
  7  ω    -14.00  17.00   0.50   27.50    --  -31.37 -37.00-180.00   62
  8  ω    -23.00  42.00   0.50   27.50    --  -31.37 -26.00   7.00  130
  9  ω    -11.00  15.00   0.50   27.50    --  -31.37  53.00 -17.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0239537000
_diffrn_orient_matrix_UB_12      0.0458555000
_diffrn_orient_matrix_UB_13      -0.0013506000
_diffrn_orient_matrix_UB_21      0.0670244000
_diffrn_orient_matrix_UB_22      -0.0032471000
_diffrn_orient_matrix_UB_23      -0.0608732000
_diffrn_orient_matrix_UB_31      -0.1724706000
_diffrn_orient_matrix_UB_32      0.0051437000
_diffrn_orient_matrix_UB_33      -0.0266982000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                445
_reflns_number_total             508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+3.0204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.28816(12) 0.38099(12) 0.07419(5) 0.0144(13) Uani 1 1 d . . . . .
Cu1 Cu 0.2253(3) 0.5490(2) 0.05637(9) 0.024(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5921(5) 0.6822(4) 0.61357(18) 0.0208(5) Uiso 1 1 d . . . . .
N2 N 0.2668(16) 0.5828(13) 0.4507(6) 0.0137(15) Uiso 1 1 d . . . . .
N1 N 0.2934(16) 0.5976(12) 0.2280(5) 0.0127(15) Uiso 1 1 d . . . . .
N3 N -0.0587(16) 0.4935(13) 0.3210(6) 0.0155(16) Uiso 1 1 d . . . . .
H3A H -0.137527 0.469211 0.386767 0.019 Uiso 1 1 calc R U . . .
H3B H -0.128527 0.475496 0.247981 0.019 Uiso 1 1 calc R U . . .
C1 C 0.168(2) 0.5578(16) 0.3320(7) 0.0165(19) Uiso 1 1 d . . . . .
C4 C 0.512(2) 0.6653(15) 0.2462(7) 0.0157(18) Uiso 1 1 d . . . . .
H4 H 0.598909 0.692969 0.176374 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4780(19) 0.6490(15) 0.4603(7) 0.0147(18) Uiso 1 1 d . . . . .
C3 C 0.615(2) 0.6958(15) 0.3620(7) 0.0159(18) Uiso 1 1 d . . . . .
H3 H 0.763646 0.743650 0.374031 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.585(4) . ?
I1 Cu1 2.590(2) 3_565 ?
I1 Cu1 2.596(2) 3_665 ?
Cu1 Cu1 2.545(5) 3_565 ?
Cu1 Cu1 2.878(4) 3_665 ?
Cu1 N1 1.988(9) . ?
Cl1 C2 1.754(10) . ?
N2 C1 1.366(13) . ?
N2 C2 1.29(2) . ?
N1 C1 1.370(16) . ?
N1 C4 1.34(2) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.31(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.367(15) . ?
C2 C3 1.39(2) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 58.94(11) . 3_565 ?
Cu1 I1 Cu1 67.49(10) . 3_665 ?
Cu1 I1 Cu1 94.59(11) 3_565 3_665 ?
I1 Cu1 I1 112.51(10) . 3_665 ?
I1 Cu1 I1 94.59(11) 3_565 3_665 ?
I1 Cu1 I1 121.06(11) . 3_565 ?
I1 Cu1 Cu1 56.07(7) 3_665 3_665 ?
I1 Cu1 Cu1 122.39(5) 3_565 3_665 ?
I1 Cu1 Cu1 56.44(13) . 3_665 ?
Cu1 Cu1 I1 60.63(15) 3_565 . ?
Cu1 Cu1 I1 60.43(8) 3_565 3_565 ?
Cu1 Cu1 I1 118.05(6) 3_565 3_665 ?
Cu1 Cu1 Cu1 89.06(18) 3_565 3_665 ?
N1 Cu1 I1 107.1(5) . . ?
N1 Cu1 I1 105.8(3) . 3_665 ?
N1 Cu1 I1 114.3(4) . 3_565 ?
N1 Cu1 Cu1 120.7(3) . 3_665 ?
N1 Cu1 Cu1 135.9(3) . 3_565 ?
C2 N2 C1 116.2(12) . . ?
C1 N1 Cu1 123.1(12) . . ?
C4 N1 Cu1 118.7(6) . . ?
C4 N1 C1 117.5(10) . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
N2 C1 N1 122.5(16) . . ?
N3 C1 N2 116.8(12) . . ?
N3 C1 N1 120.7(10) . . ?
N1 C4 H4 118.3 . . ?
N1 C4 C3 123.4(12) . . ?
C3 C4 H4 118.3 . . ?
N2 C2 Cl1 115.5(8) . . ?
N2 C2 C3 126.4(10) . . ?
C3 C2 Cl1 118.1(13) . . ?
C4 C3 C2 114.0(16) . . ?
C4 C3 H3 123.0 . . ?
C2 C3 H3 123.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 168.2(12) . . . . ?
Cu1 N1 C1 N3 -12(2) . . . . ?
Cu1 N1 C4 C3 -170.7(12) . . . . ?
Cl1 C2 C3 C4 180.0(11) . . . . ?
N2 C2 C3 C4 -1(2) . . . . ?
N1 C4 C3 C2 1(2) . . . . ?
C1 N2 C2 Cl1 178.2(12) . . . . ?
C1 N2 C2 C3 -1(2) . . . . ?
C1 N1 C4 C3 0(2) . . . . ?
C4 N1 C1 N2 -2(2) . . . . ?
C4 N1 C1 N3 177.2(15) . . . . ?
C2 N2 C1 N1 2(2) . . . . ?
C2 N2 C1 N3 -176.9(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.546
_oxdiff_exptl_absorpt_empirical_full_min 0.708
