# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mo_cxy2070_0m
_database_code_depnum_ccdc_archive 'CCDC 2497777'
loop_
_audit_author_name
_audit_author_address
'Chang Xiaoyong'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'Acetamidinium bromocuprate'
_chemical_formula_moiety         '0.25(Br8 Cu4), C2 H7 N2'
_chemical_formula_sum            'C2 H7 Br2 Cu N2'
_chemical_formula_weight         282.46
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
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      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'

_cell_length_a                   6.0639(2)
_cell_length_b                   8.0448(3)
_cell_length_c                   14.3987(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     702.41(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    923
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      4.21
_shelx_estimated_absorpt_T_max   0.182
_shelx_estimated_absorpt_T_min   0.144
_exptl_absorpt_coefficient_mu    14.377
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1139 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.4731.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5025
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.829
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                470
_reflns_number_total             489
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0160
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+0.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0350
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1D(0.25) H1C(0.25) H1E(0.25)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C1(H1D,H1C,H1E)
;
_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
Br1 Br 0.000000 -0.500000 0.36550(2) 0.01464(12) Uani 1 4 d S T P . .
Br2 Br -0.500000 -0.25295(4) 0.500000 0.01568(12) Uani 1 4 d S T P . .
Cu1 Cu -0.25672(7) -0.500000 0.500000 0.01935(14) Uani 1 4 d S T P . .
N1 N 0.000000 -0.1422(2) 0.23799(14) 0.0171(4) Uani 1 2 d S T P . .
H1A H 0.000000 -0.143792 0.176881 0.021 Uiso 1 2 calc R U P . .
H1B H 0.000000 -0.236134 0.269314 0.021 Uiso 1 2 calc R U P . .
C1 C 0.000000 0.000000 0.3857(2) 0.0213(7) Uani 1 4 d S T P . .
H1D H 0.040302 0.110761 0.408400 0.032 Uiso 0.25 1 calc R U P A -1
H1C H 0.107105 -0.081688 0.408400 0.032 Uiso 0.25 1 calc R U P A -1
H1E H -0.147407 -0.029072 0.408399 0.032 Uiso 0.25 1 calc R U P A -1
C2 C 0.000000 0.000000 0.2823(2) 0.0151(7) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.01523(18) 0.0166(2) 0.01207(19) 0.000 0.000 0.000
Br2 0.01651(19) 0.0159(2) 0.01459(19) 0.000 0.000 0.000
Cu1 0.0207(3) 0.0216(3) 0.0157(2) 0.000 0.000 0.000
N1 0.0211(10) 0.0177(10) 0.0126(10) 0.0018(8) 0.000 0.000
C1 0.0252(18) 0.0255(19) 0.0131(16) 0.000 0.000 0.000
C2 0.0123(14) 0.0197(17) 0.0134(16) 0.000 0.000 0.000

_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
Br1 Cu1 2.4848(4) . ?
Br1 Cu1 2.4848(4) 9_546 ?
Br2 Cu1 2.4751(4) 9_446 ?
Br2 Cu1 2.4751(4) . ?
Cu1 Cu1 2.9504(8) 9_446 ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C2 1.310(3) . ?
C1 H1D 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C2 1.488(5) . ?

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 Br1 Cu1 77.586(18) . 9_546 ?
Cu1 Br2 Cu1 73.169(18) 9_446 . ?
Br1 Cu1 Br1 102.413(18) 9_546 . ?
Br1 Cu1 Cu1 128.793(9) . 9_446 ?
Br1 Cu1 Cu1 128.794(9) 9_546 9_446 ?
Br2 Cu1 Br1 111.926(3) . . ?
Br2 Cu1 Br1 111.926(4) 9_446 . ?
Br2 Cu1 Br1 111.926(4) 9_446 9_546 ?
Br2 Cu1 Br1 111.926(4) . 9_546 ?
Br2 Cu1 Br2 106.831(18) . 9_446 ?
Br2 Cu1 Cu1 53.416(9) . 9_446 ?
Br2 Cu1 Cu1 53.416(9) 9_446 9_446 ?
H1A N1 H1B 120.0 . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
H1D C1 H1C 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N1 C2 N1 121.7(3) . 11 ?
N1 C2 C1 119.17(15) . . ?
N1 C2 C1 119.17(15) 11 . ?

_shelx_res_file                  
;
TITL mo_cxy2070_0m_a.res in Immm
    mo_cxy2070_0m.res
    created by SHELXL-2019/2 at 12:31:14 on 01-Nov-2024
CELL 0.71073 6.0639 8.0448 14.3987 90 90 90
ZERR 4 0.0002 0.0003 0.0006 0 0 0
LATT 2
SYMM +X,-Y,-Z
SYMM -X,+Y,-Z
SYMM -X,-Y,+Z
SFAC C H Br Cu N
UNIT 8 28 8 4 8

L.S. 4
PLAN  1 0 0
SIZE 0.18 0.22 0.19
TEMP -173.15
CONF
HTAB
BOND $H
MORE -1
fmap 2
acta
OMIT 0 1 1
OMIT 1 0 3
REM <olex2.extras>
REM <HklSrc "%.\\mo_cxy2070_0m.hkl">
REM </olex2.extras>

WGHT    0.012000    0.366600
EXTI    0.002700
FVAR       0.35882
BR1   3    0.000000   -0.500000    0.365496    10.25000    0.01523    0.01661 =
         0.01207    0.00000    0.00000    0.00000
BR2   3   -0.500000   -0.252948    0.500000    10.25000    0.01651    0.01595 =
         0.01459    0.00000    0.00000    0.00000
CU1   4   -0.256725   -0.500000    0.500000    10.25000    0.02070    0.02164 =
         0.01571    0.00000    0.00000    0.00000
N1    5    0.000000   -0.142205    0.237992    10.50000    0.02106    0.01768 =
         0.01264    0.00176    0.00000    0.00000
AFIX  93
H1A   2    0.000000   -0.143792    0.176881    10.50000   -1.20000
H1B   2    0.000000   -0.236134    0.269314    10.50000   -1.20000
AFIX   0
C1    1    0.000000    0.000000    0.385712    10.25000    0.02520    0.02553 =
         0.01311    0.00000    0.00000    0.00000
PART -1
AFIX 137
H1D   2    0.040302    0.110761    0.408400    10.25000   -1.50000
H1C   2    0.107105   -0.081688    0.408400    10.25000   -1.50000
H1E   2   -0.147407   -0.029072    0.408399    10.25000   -1.50000
AFIX   0
PART 0
C2    1    0.000000    0.000000    0.282339    10.25000    0.01233    0.01970 =
         0.01335    0.00000    0.00000    0.00000
HKLF 4




REM  mo_cxy2070_0m_a.res in Immm
REM wR2 = 0.0350, GooF = S = 1.140, Restrained GooF = 1.140 for all data
REM R1 = 0.0160 for 470 Fo > 4sig(Fo) and 0.0173 for all 489 data
REM 29 parameters refined using 0 restraints

END

WGHT      0.0119      0.3289

REM Instructions for potential hydrogen bonds
EQIV $4 -x-1/2, -y-1/2, -z+1/2
HTAB N1 Br2_$4
HTAB N1 Br1
EQIV $5 x+1, y, z
HTAB C1 Br2_$5
HTAB C1 Br2

REM Highest difference peak  0.424,  deepest hole -0.541,  1-sigma level  0.139
Q1    1  -0.3846 -0.1850  0.5000  10.50000  0.05    0.42
;
_shelx_res_checksum              8603
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_cxy2085_0ma
_database_code_depnum_ccdc_archive 'CCDC 2497779'
loop_
_audit_author_name
_audit_author_address
'Chang Xiaoyong'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2024-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'Imidazolium bromocuprate'
_chemical_formula_moiety         'Br2 Cu, 2(C1.5 H2.5 N)'
_chemical_formula_sum            'C3 H5 Br2 Cu N2'
_chemical_formula_weight         292.45
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.3264(14)
_cell_length_b                   8.8529(9)
_cell_length_c                   11.8454(18)
_cell_angle_alpha                90
_cell_angle_beta                 118.931(3)
_cell_angle_gamma                90
_cell_volume                     1406.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5499
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.364
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1211 before and 0.0900 after correction.
The Ratio of minimum to maximum transmission is 0.6320.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         2.704
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1840
_reflns_number_total             2261
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.00112(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+0.0250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), N2(H2A), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br 0.64064(4) 0.500000 1.07543(4) 0.01246(13) Uani 1 2 d S T P . .
Br2 Br 0.47483(3) 0.72752(4) 0.72459(3) 0.01458(12) Uani 1 1 d . . . . .
Cu2 Cu 0.48737(5) 0.500000 0.61155(6) 0.01678(16) Uani 1 2 d S T P . .
Br4 Br 0.34845(4) 0.500000 0.38517(4) 0.01264(13) Uani 1 2 d S T P . .
Cu1 Cu 0.49537(5) 0.500000 0.85625(6) 0.01797(16) Uani 1 2 d S T P . .
N1 N 0.6285(2) -0.1214(3) 1.0920(3) 0.0161(6) Uani 1 1 d . . . . .
H1 H 0.620433 -0.215693 1.108611 0.019 Uiso 1 1 calc R U . . .
C1 C 0.6639(3) -0.0756(4) 1.0102(3) 0.0196(8) Uani 1 1 d . . . . .
H1A H 0.684345 -0.139433 0.962898 0.024 Uiso 1 1 calc R U . . .
C2 C 0.6084(4) 0.000000 1.1418(5) 0.0171(11) Uani 1 2 d S T P . .
H2 H 0.584122 0.000000 1.201980 0.020 Uiso 1 2 calc R U P . .
C3 C 0.2900(3) 1.0770(5) 0.4158(4) 0.0299(10) Uani 1 1 d . . . . .
H3 H 0.250852 1.141101 0.437885 0.036 Uiso 1 1 calc R U . . .
N2 N 0.3571(2) 1.1211(4) 0.3779(3) 0.0205(7) Uani 1 1 d . . . . .
H2A H 0.371419 1.215359 0.369717 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3977(4) 1.000000 0.3551(5) 0.0175(11) Uani 1 2 d S T P . .
H4 H 0.446653 1.000000 0.327758 0.021 Uiso 1 2 calc R U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0153(3) 0.0099(2) 0.0142(2) 0.000 0.0088(2) 0.000
Br2 0.0226(2) 0.00912(18) 0.01605(19) -0.00070(12) 0.01250(16) -0.00071(14)
Cu2 0.0204(4) 0.0133(3) 0.0179(3) 0.000 0.0103(3) 0.000
Br4 0.0134(3) 0.0097(2) 0.0144(2) 0.000 0.0063(2) 0.000
Cu1 0.0244(4) 0.0143(3) 0.0162(3) 0.000 0.0105(3) 0.000
N1 0.0162(16) 0.0104(15) 0.0201(15) 0.0002(12) 0.0076(13) -0.0002(12)
C1 0.0177(19) 0.023(2) 0.0215(19) -0.0063(15) 0.0117(15) 0.0010(16)
C2 0.019(3) 0.012(2) 0.022(3) 0.000 0.012(2) 0.000
C3 0.023(2) 0.046(3) 0.0212(19) -0.0097(18) 0.0104(17) 0.008(2)
N2 0.0229(18) 0.0079(15) 0.0258(17) -0.0032(12) 0.0080(14) -0.0014(13)
C4 0.019(3) 0.014(3) 0.022(3) 0.000 0.012(2) 0.000

_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
Br1 Cu1 2.4709(8) . ?
Br1 Cu1 2.5754(9) 5_667 ?
Br2 Cu2 2.4771(5) . ?
Br2 Cu1 2.4725(5) . ?
Cu2 Cu2 2.8503(13) 5_666 ?
Cu2 Br4 2.4978(9) 5_666 ?
Cu2 Br4 2.4900(8) . ?
Cu2 Cu1 2.8412(10) . ?
N1 H1 0.8800 . ?
N1 C1 1.380(5) . ?
N1 C2 1.331(4) . ?
C1 C1 1.339(7) 6 ?
C1 H1A 0.9500 . ?
C2 H2 0.9500 . ?
C3 C3 1.363(9) 6_575 ?
C3 H3 0.9500 . ?
C3 N2 1.363(5) . ?
N2 H2A 0.8800 . ?
N2 C4 1.331(4) . ?
C4 H4 0.9500 . ?

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 Br1 Cu1 82.84(3) . 5_667 ?
Cu1 Br2 Cu2 70.06(2) . . ?
Br2 Cu2 Br2 108.81(3) . 6_565 ?
Br2 Cu2 Cu2 125.595(15) . 5_666 ?
Br2 Cu2 Cu2 125.594(15) 6_565 5_666 ?
Br2 Cu2 Br4 109.43(2) . 5_666 ?
Br2 Cu2 Br4 109.43(2) . . ?
Br2 Cu2 Br4 109.43(2) 6_565 5_666 ?
Br2 Cu2 Br4 109.43(2) 6_565 . ?
Br2 Cu2 Cu1 54.894(15) 6_565 . ?
Br2 Cu2 Cu1 54.893(15) . . ?
Br4 Cu2 Cu2 55.02(2) 5_666 5_666 ?
Br4 Cu2 Cu2 55.28(3) . 5_666 ?
Br4 Cu2 Br4 110.30(3) . 5_666 ?
Br4 Cu2 Cu1 133.72(3) . . ?
Br4 Cu2 Cu1 115.99(3) 5_666 . ?
Cu1 Cu2 Cu2 171.01(4) . 5_666 ?
Cu2 Br4 Cu2 69.70(3) . 5_666 ?
Br1 Cu1 Br1 97.16(3) . 5_667 ?
Br1 Cu1 Br2 115.97(2) . 6_565 ?
Br1 Cu1 Br2 115.97(2) . . ?
Br1 Cu1 Cu2 132.73(3) 5_667 . ?
Br1 Cu1 Cu2 130.11(3) . . ?
Br2 Cu1 Br1 108.83(2) 6_565 5_667 ?
Br2 Cu1 Br1 108.83(2) . 5_667 ?
Br2 Cu1 Br2 109.11(3) . 6_565 ?
Br2 Cu1 Cu2 55.044(15) . . ?
Br2 Cu1 Cu2 55.044(15) 6_565 . ?
C1 N1 H1 125.4 . . ?
C2 N1 H1 125.4 . . ?
C2 N1 C1 109.1(3) . . ?
N1 C1 H1A 126.5 . . ?
C1 C1 N1 107.1(2) 6 . ?
C1 C1 H1A 126.5 6 . ?
N1 C2 N1 107.6(5) . 6 ?
N1 C2 H2 126.2 6 . ?
N1 C2 H2 126.2 . . ?
C3 C3 H3 126.7 6_575 . ?
C3 C3 N2 106.6(2) 6_575 . ?
N2 C3 H3 126.7 . . ?
C3 N2 H2A 125.1 . . ?
C4 N2 C3 109.7(3) . . ?
C4 N2 H2A 125.1 . . ?
N2 C4 N2 107.3(5) . 6_575 ?
N2 C4 H4 126.4 6_575 . ?
N2 C4 H4 126.4 . . ?

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
C1 N1 C2 N1 1.1(6) . . . 6 ?
C2 N1 C1 C1 -0.7(4) . . . 6 ?
C3 C3 N2 C4 -0.1(4) 6_575 . . . ?
C3 N2 C4 N2 0.1(6) . . . 6_575 ?

_shelx_res_file                  
;
TITL mo_cxy2085_0ma_a.res in C2/m
    mo_cxy2085_0ma.res
    created by SHELXL-2019/2 at 09:01:00 on 24-Dec-2024
CELL 0.71073 15.3264 8.8529 11.8454 90 118.931 90
ZERR 8 0.0014 0.0009 0.0018 0 0.003 0
LATT 7
SYMM -X,+Y,-Z
SFAC C H Br Cu N
UNIT 24 40 16 8 16

L.S. 4
PLAN  2 0 0
TEMP -173.15
CONF
HTAB
BOND $H
fmap 2
acta
MORE -1
OMIT 0 0 1
OMIT 1 1 0
REM <olex2.extras>
REM <HklSrc "%.\\mo_cxy2085_0ma.hkl">
REM </olex2.extras>

WGHT    0.025200    0.025000
EXTI    0.001117
FVAR       0.16970
BR1   3    0.640638    0.500000    1.075435    10.50000    0.01532    0.00994 =
         0.01422    0.00000    0.00880    0.00000
BR2   3    0.474832    0.727521    0.724594    11.00000    0.02256    0.00912 =
         0.01605   -0.00070    0.01250   -0.00071
CU2   4    0.487368    0.500000    0.611552    10.50000    0.02039    0.01329 =
         0.01791    0.00000    0.01027    0.00000
BR4   3    0.348447    0.500000    0.385174    10.50000    0.01339    0.00965 =
         0.01439    0.00000    0.00633    0.00000
CU1   4    0.495371    0.500000    0.856246    10.50000    0.02436    0.01427 =
         0.01618    0.00000    0.01053    0.00000
N1    5    0.628454   -0.121367    1.092026    11.00000    0.01625    0.01038 =
         0.02009    0.00021    0.00763   -0.00017
AFIX  43
H1    2    0.620433   -0.215693    1.108611    11.00000   -1.20000
AFIX   0
C1    1    0.663853   -0.075641    1.010243    11.00000    0.01771    0.02254 =
         0.02147   -0.00626    0.01172    0.00099
AFIX  43
H1A   2    0.684345   -0.139433    0.962898    11.00000   -1.20000
AFIX   0
C2    1    0.608380    0.000000    1.141814    10.50000    0.01933    0.01183 =
         0.02200    0.00000    0.01153    0.00000
AFIX  43
H2    2    0.584122    0.000000    1.201980    10.50000   -1.20000
AFIX   0

C3    1    0.289999    1.077000    0.415785    11.00000    0.02263    0.04552 =
         0.02122   -0.00967    0.01038    0.00791
AFIX  43
H3    2    0.250852    1.141101    0.437885    11.00000   -1.20000
AFIX   0
N2    5    0.357116    1.121095    0.377897    11.00000    0.02287    0.00790 =
         0.02579   -0.00315    0.00798   -0.00135
AFIX  43
H2A   2    0.371419    1.215359    0.369717    11.00000   -1.20000
AFIX   0
C4    1    0.397742    1.000000    0.355147    10.50000    0.01893    0.01438 =
         0.02192    0.00000    0.01207    0.00000
AFIX  43
H4    2    0.446653    1.000000    0.327758    10.50000   -1.20000
AFIX   0
HKLF 4




REM  mo_cxy2085_0ma_a.res in C2/m
REM wR2 = 0.0797, GooF = S = 1.089, Restrained GooF = 1.089 for all data
REM R1 = 0.0351 for 1840 Fo > 4sig(Fo) and 0.0529 for all 2261 data
REM 83 parameters refined using 0 restraints

END

WGHT      0.0259      0.0000

REM Instructions for potential hydrogen bonds
EQIV $6 x, y-1, z
HTAB N1 Br1_$6
EQIV $7 -x+1, y-1, -z+2
HTAB N1 Br2_$7
EQIV $1 -x+1, -y+1, -z+2
HTAB C2 Br2_$1
HTAB C2 Br2_$7
EQIV $8 -x+1/2, y+1/2, -z+1
HTAB C3 Br2_$8
EQIV $9 -x+1, -y+2, -z+1
HTAB N2 Br2_$9
EQIV $10 x, y+1, z
HTAB N2 Br4_$10
HTAB C4 Br2_$9
EQIV $11 -x+1, y, -z+1
HTAB C4 Br2_$11

REM Highest difference peak  1.157,  deepest hole -1.122,  1-sigma level  0.265
Q1    1   0.5111  0.6091  0.6584  11.00000  0.05    1.16
Q2    1   0.8092  0.0000  1.0983  10.50000  0.05    1.14
;
_shelx_res_checksum              45187
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_cxy2081_0ma
_database_code_depnum_ccdc_archive 'CCDC 2497778'
loop_
_audit_author_name
_audit_author_address
'Chang Xiaoyong'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2024-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'Acetamidinium iodocuprate'
_chemical_formula_moiety         '0.25(Cu4 I8), C2 H7 N2'
_chemical_formula_sum            'C2 H7 Cu I2 N2'
_chemical_formula_weight         376.44
_chemical_melting_point          ?
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'
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      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'

_cell_length_a                   6.3429(3)
_cell_length_b                   8.6068(4)
_cell_length_c                   14.8678(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     811.66(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.292
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    10.205
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0827 after correction.
The Ratio of minimum to maximum transmission is 0.7894.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.617
_diffrn_reflns_theta_min         2.735
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                730
_reflns_number_total             746
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         2.313
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.580
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0166
_refine_ls_restrained_S_all      1.260
_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)+(0.0042P)²+1.7677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1C(0.25) H1E(0.25) H1D(0.25)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C1(H1C,H1E,H1D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 1.000000 0.500000 0.63687(2) 0.01270(8) Uani 1 4 d S T P . .
I2 I 0.500000 0.24490(2) 0.500000 0.01336(8) Uani 1 4 d S T P . .
Cu1 Cu 0.72758(7) 0.500000 0.500000 0.01663(11) Uani 1 4 d S T P . .
N1 N 1.000000 0.8673(3) 0.75667(15) 0.0178(4) Uani 1 2 d S T P . .
H1A H 1.000000 0.865394 0.815850 0.021 Uiso 1 2 calc R U P . .
H1B H 1.000000 0.779685 0.726139 0.021 Uiso 1 2 calc R U P . .
C1 C 1.000000 1.000000 0.6133(3) 0.0192(7) Uani 1 4 d S T P . .
H1C H 1.033946 0.895604 0.591357 0.029 Uiso 0.25 1 calc R U P . .
H1E H 1.105705 1.073863 0.591357 0.029 Uiso 0.25 1 calc R U P . .
H1D H 0.860349 1.030532 0.591357 0.029 Uiso 0.25 1 calc R U P . .
C2 C 1.000000 1.000000 0.7142(2) 0.0136(6) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01221(11) 0.01276(11) 0.01314(12) 0.000 0.000 0.000
I2 0.01333(12) 0.01066(11) 0.01609(12) 0.000 0.000 0.000
Cu1 0.0179(2) 0.0147(2) 0.0173(2) 0.000 0.000 0.000
N1 0.0234(11) 0.0148(10) 0.0151(10) -0.0001(8) 0.000 0.000
C1 0.0217(18) 0.0226(18) 0.0133(15) 0.000 0.000 0.000
C2 0.0099(13) 0.0152(15) 0.0158(15) 0.000 0.000 0.000

_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 2.6696(4) . ?
I1 Cu1 2.6696(4) 9_766 ?
I2 Cu1 2.6276(3) 9_666 ?
I2 Cu1 2.6276(3) . ?
Cu1 Cu1 2.8870(9) 9_666 ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C2 1.305(3) . ?
C1 H1C 0.98(4) 11_575 ?
C1 H1C 0.9800 4_775 ?
C1 H1C 0.9800 . ?
C1 H1C 0.98(4) 10_755 ?
C1 H1E 0.98(8) 10_755 ?
C1 H1E 0.98(8) 11_575 ?
C1 H1E 0.9800 4_775 ?
C1 H1E 0.9800 . ?
C1 H1D 0.98(5) 11_575 ?
C1 H1D 0.98(5) 10_755 ?
C1 H1D 0.9800 . ?
C1 H1D 0.9800 4_775 ?
C1 C2 1.499(5) . ?

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 80.670(17) . 9_766 ?
Cu1 I2 Cu1 66.646(18) 9_666 . ?
I1 Cu1 I1 99.330(17) . 9_766 ?
I1 Cu1 Cu1 130.335(9) 9_766 9_666 ?
I1 Cu1 Cu1 130.335(9) . 9_666 ?
I2 Cu1 I1 110.829(3) . 9_766 ?
I2 Cu1 I1 110.829(3) . . ?
I2 Cu1 I1 110.829(3) 9_666 9_766 ?
I2 Cu1 I1 110.829(3) 9_666 . ?
I2 Cu1 I2 113.353(18) 9_666 . ?
I2 Cu1 Cu1 56.676(9) 9_666 9_666 ?
I2 Cu1 Cu1 56.677(9) . 9_666 ?
H1A N1 H1B 120.0 . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
H1C C1 H1C 141.1 10_755 11_575 ?
H1C C1 H1C 25.4 . 10_755 ?
H1C C1 H1C 132.9 . 11_575 ?
H1C C1 H1C 132.9 10_755 4_775 ?
H1C C1 H1C 25.4 11_575 4_775 ?
H1C C1 H1C 141.1 . 4_775 ?
H1C C1 H1E 109.5 . . ?
H1C C1 H1E 31.1 . 11_575 ?
H1C C1 H1E 31.1 4_775 10_755 ?
H1C C1 H1E 56.3 . 4_775 ?
H1C C1 H1E 56.3 10_755 11_575 ?
H1C C1 H1E 109.5 11_575 11_575 ?
H1C C1 H1E 31.1 10_755 4_775 ?
H1C C1 H1E 129.3 11_575 4_775 ?
H1C C1 H1E 109.5 4_775 4_775 ?
H1C C1 H1E 56.3 11_575 10_755 ?
H1C C1 H1E 129.3 . 10_755 ?
H1C C1 H1E 129.3 4_775 11_575 ?
H1C C1 H1E 109.5 10_755 10_755 ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1D 56.2 11_575 10_755 ?
H1C C1 H1D 56.2 10_755 11_575 ?
H1C C1 H1D 109.5 11_575 11_575 ?
H1C C1 H1D 80.9 4_775 10_755 ?
H1C C1 H1D 80.9 . 11_575 ?
H1C C1 H1D 86.3 4_775 11_575 ?
H1C C1 H1D 86.3 11_575 4_775 ?
H1C C1 H1D 80.9 10_755 4_775 ?
H1C C1 H1D 56.2 . 4_775 ?
H1C C1 H1D 86.3 . 10_755 ?
H1C C1 H1D 109.5 4_775 4_775 ?
H1C C1 H1D 109.5 10_755 10_755 ?
H1E C1 H1C 31.1 . 11_575 ?
H1E C1 H1C 56.3 . 4_775 ?
H1E C1 H1C 129.3 . 10_755 ?
H1E C1 H1E 141.1 10_755 11_575 ?
H1E C1 H1E 86.3 . 10_755 ?
H1E C1 H1E 141.1 . 4_775 ?
H1E C1 H1E 80.9 10_755 4_775 ?
H1E C1 H1E 86.3 11_575 4_775 ?
H1E C1 H1E 80.9 . 11_575 ?
H1E C1 H1D 132.9 4_775 10_755 ?
H1E C1 H1D 56.3 . 4_775 ?
H1E C1 H1D 109.5 10_755 10_755 ?
H1E C1 H1D 132.9 . 11_575 ?
H1E C1 H1D 56.3 10_755 11_575 ?
H1E C1 H1D 25.4 11_575 4_775 ?
H1E C1 H1D 25.4 4_775 11_575 ?
H1E C1 H1D 25.4 . 10_755 ?
H1E C1 H1D 132.9 10_755 4_775 ?
H1E C1 H1D 109.5 11_575 11_575 ?
H1E C1 H1D 109.5 . . ?
H1E C1 H1D 109.5 4_775 4_775 ?
H1E C1 H1D 56.3 11_575 10_755 ?
H1D C1 H1C 80.9 . 11_575 ?
H1D C1 H1C 86.3 . 10_755 ?
H1D C1 H1C 56.3 . 4_775 ?
H1D C1 H1E 132.9 . 11_575 ?
H1D C1 H1E 56.3 . 4_775 ?
H1D C1 H1E 25.4 . 10_755 ?
H1D C1 H1D 141.1 . 4_775 ?
H1D C1 H1D 141.1 10_755 11_575 ?
H1D C1 H1D 31.1 . 11_575 ?
H1D C1 H1D 31.1 10_755 4_775 ?
H1D C1 H1D 129.3 . 10_755 ?
H1D C1 H1D 129.3 11_575 4_775 ?
C2 C1 H1C 109.5(8) . 11_575 ?
C2 C1 H1C 109.470(11) . 4_775 ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1C 109.5(8) . 10_755 ?
C2 C1 H1E 109.5(18) . 10_755 ?
C2 C1 H1E 109.470(10) . 4_775 ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1E 109.5(18) . 11_575 ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1D 109.470(19) . 4_775 ?
C2 C1 H1D 109.5(10) . 10_755 ?
C2 C1 H1D 109.5(10) . 11_575 ?
N1 C2 N1 122.1(3) 11_575 . ?
N1 C2 C1 118.94(17) 11_575 . ?
N1 C2 C1 118.95(17) . . ?

_shelx_res_file                  
;
TITL mo_cxy2081_0ma_a.res in Immm
    mo_cxy2081_0ma.res
    created by SHELXL-2019/2 at 16:10:13 on 06-Dec-2024
CELL 0.71073 6.3429 8.6068 14.8678 90 90 90
ZERR 4 0.0003 0.0004 0.0009 0 0 0
LATT 2
SYMM +X,-Y,-Z
SYMM -X,+Y,-Z
SYMM -X,-Y,+Z
SFAC C H Cu I N
UNIT 8 28 4 8 8

L.S. 4
PLAN  1 0 0
SIZE 0.21 0.16 0.16
TEMP -173.15
CONF
HTAB
BOND $H
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\mo_cxy2081_0ma.hkl">
REM </olex2.extras>

WGHT    0.004200    1.767700
EXTI    0.003564
FVAR       0.28325
I1    4    1.000000    0.500000    0.636871    10.25000    0.01221    0.01276 =
         0.01314    0.00000    0.00000    0.00000
I2    4    0.500000    0.244899    0.500000    10.25000    0.01333    0.01066 =
         0.01609    0.00000    0.00000    0.00000
CU1   3    0.727581    0.500000    0.500000    10.25000    0.01789    0.01473 =
         0.01728    0.00000    0.00000    0.00000
N1    5    1.000000    0.867276    0.756672    10.50000    0.02345    0.01484 =
         0.01511   -0.00013    0.00000    0.00000
AFIX  93
H1A   2    1.000000    0.865394    0.815850    10.50000   -1.20000
H1B   2    1.000000    0.779685    0.726139    10.50000   -1.20000
AFIX   0
C1    1    1.000000    1.000000    0.613329    10.25000    0.02166    0.02259 =
         0.01333    0.00000    0.00000    0.00000
AFIX 137
H1C   2    1.033946    0.895604    0.591357    10.25000   -1.50000
H1E   2    1.105705    1.073863    0.591357    10.25000   -1.50000
H1D   2    0.860349    1.030532    0.591357    10.25000   -1.50000
AFIX   0
C2    1    1.000000    1.000000    0.714179    10.25000    0.00992    0.01524 =
         0.01578    0.00000    0.00000    0.00000
HKLF 4




REM  mo_cxy2081_0ma_a.res in Immm
REM wR2 = 0.0320, GooF = S = 1.260, Restrained GooF = 1.260 for all data
REM R1 = 0.0166 for 730 Fo > 4sig(Fo) and 0.0217 for all 746 data
REM 29 parameters refined using 0 restraints

END

WGHT      0.0044      1.7532

REM Instructions for potential hydrogen bonds
EQIV $6 x+1/2, y+1/2, z+1/2
HTAB N1 I2_$6
HTAB N1 I1
EQIV $7 x+1, y+1, z
HTAB C1 I2_$7
EQIV $8 x, y+1, z
HTAB C1 I2_$8

REM Highest difference peak  2.313,  deepest hole -1.961,  1-sigma level  0.580
Q1    1   0.5000  0.5000  0.5000  10.12500  0.05    2.31
;
_shelx_res_checksum              49925
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy2087_p21m
_database_code_depnum_ccdc_archive 'CCDC 2497780'
loop_
_audit_author_name
_audit_author_address
'Chang Xiaoyong'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2025-10-24 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2024-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'Imidazolium iodocuprate'
_chemical_formula_moiety         'Cu3 I6, 1.5(C6 H10 N4)'
_chemical_formula_sum            'C9 H15 Cu3 I6 N6'
_chemical_formula_weight         1159.29
_chemical_melting_point          ?
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'
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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.5159(7)
_cell_length_b                   14.1096(11)
_cell_length_c                   10.9304(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.810(3)
_cell_angle_gamma                90
_cell_volume                     1257.23(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.191
_shelx_estimated_absorpt_T_min   0.150
_exptl_absorpt_coefficient_mu    9.887
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.5290.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28583
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_min         1.946
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2883
_reflns_number_total             3975
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00318(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.040
_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)+(0.0178P)²+3.5236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N1-C6 = N4-C6 = N3-C3 = N2-C3
 1.33 with sigma of 0.02
 N1-C1 = N4-C2 = N3-C5 = N2-C4
 1.38 with sigma of 0.02
 C5-C4 = C2-C1
 1.35 with sigma of 0.02
 N1-N4 = N2-N3
 2.15 with sigma of 0.04
 C6-C1 = N1-C2 = C3-C5 = N3-C4
 2.2 with sigma of 0.04
 N4-C1 = C6-C2 = N2-C5 = C3-C4
 2.2 with sigma of 0.04
3. Restrained planarity
 N1, N4, C1, C2, C6
 with sigma of 0.1
 N2, N3, C3, C4, C5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim N4 \\sim C1 \\sim C2 \\sim C6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C1) = Uanis(C6)
Uanis(C2) = Uanis(N4)
5. Others
 Fixed Sof: N4(0.5) H4(0.5) C1(0.5) H1A(0.5) C2(0.5) H2(0.5) C6(0.5) H6(0.5)
6.a Riding coordinates:
 N1(H1)
6.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1A), C2(H2), C6(H6), N2(H2A), N3(H3), C3(H3A), C4(H4A), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_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 0.71820(6) 0.750000 0.92240(6) 0.05355(15) Uani 1 2 d S T P . .
I2 I 0.19382(5) 0.750000 0.89647(4) 0.04043(12) Uani 1 2 d S T P . .
I3 I 0.36362(5) 0.91083(2) 0.61234(3) 0.04960(11) Uani 1 1 d . . . . .
I4 I 0.500000 1.000000 1.000000 0.0749(2) Uani 1 2 d S . P . .
I5 I -0.08024(7) 0.750000 0.49371(6) 0.07170(19) Uani 1 2 d S T P . .
Cu1 Cu 0.43838(8) 0.84587(5) 0.84621(6) 0.04976(17) Uani 1 1 d . . . . .
Cu2 Cu 0.21447(12) 0.750000 0.64658(10) 0.0565(3) Uani 1 2 d S T P . .
N1 N 0.4643(9) 0.750000 0.3814(6) 0.0609(16) Uani 1 2 d DS TU P . .
H1 H 0.436177 0.750000 0.450332 0.073 Uiso 1 2 d R U P A .
N4 N 0.5327(13) 0.7163(7) 0.2106(9) 0.0539(19) Uani 0.5 1 d D U P A -1
H4 H 0.558254 0.687387 0.149772 0.065 Uiso 0.5 1 calc R U P A -1
C1 C 0.486(3) 0.8312(9) 0.3319(15) 0.0603(19) Uani 0.5 1 d D U P A -1
H1A H 0.475190 0.890589 0.365536 0.072 Uiso 0.5 1 calc R U P A -1
C2 C 0.5245(17) 0.8149(9) 0.2280(12) 0.0539(19) Uani 0.5 1 d D U P A -1
H2 H 0.543917 0.860980 0.173303 0.065 Uiso 0.5 1 calc R U P A -1
C6 C 0.493(3) 0.6776(9) 0.3077(15) 0.0603(19) Uani 0.5 1 d D U P A -1
H6 H 0.485412 0.613124 0.322993 0.072 Uiso 0.5 1 calc R U P A -1
N2 N -0.0189(11) 0.9836(7) 0.7061(7) 0.117(3) Uani 1 1 d D . . . .
H2A H 0.030476 0.957873 0.656095 0.140 Uiso 1 1 calc R U . . .
N3 N -0.1664(10) 0.9983(8) 0.8208(9) 0.129(4) Uani 1 1 d D . . . .
H3 H -0.239864 0.986050 0.858461 0.155 Uiso 1 1 calc R U . . .
C3 C -0.1256(12) 0.9445(6) 0.7452(10) 0.100(3) Uani 1 1 d D . . . .
H3A H -0.168374 0.884368 0.721609 0.120 Uiso 1 1 calc R U . . .
C4 C 0.0074(11) 1.0684(7) 0.7515(14) 0.138(5) Uani 1 1 d D . . . .
H4A H 0.073756 1.114041 0.730047 0.166 Uiso 1 1 calc R U . . .
C5 C -0.0783(14) 1.0781(7) 0.8343(10) 0.117(4) Uani 1 1 d D . . . .
H5 H -0.077402 1.128663 0.889118 0.140 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0353(2) 0.0470(3) 0.0787(4) 0.000 0.0172(2) 0.000
I2 0.0357(2) 0.0459(2) 0.0432(2) 0.000 0.01685(18) 0.000
I3 0.0702(2) 0.03889(17) 0.04280(19) 0.00085(14) 0.02128(16) -0.00646(15)
I4 0.1315(6) 0.0424(3) 0.0616(4) -0.0202(3) 0.0447(4) -0.0221(3)
I5 0.0546(3) 0.0850(4) 0.0626(4) 0.000 -0.0035(3) 0.000
Cu1 0.0537(4) 0.0455(4) 0.0511(4) -0.0002(3) 0.0167(3) -0.0023(3)
Cu2 0.0535(6) 0.0524(6) 0.0598(6) 0.000 0.0103(5) 0.000
N1 0.073(4) 0.064(4) 0.051(4) 0.000 0.026(3) 0.000
N4 0.075(3) 0.045(5) 0.040(3) -0.003(3) 0.013(3) 0.004(3)
C1 0.077(4) 0.046(3) 0.054(4) 0.000(4) 0.013(4) -0.001(4)
C2 0.075(3) 0.045(5) 0.040(3) -0.003(3) 0.013(3) 0.004(3)
C6 0.077(4) 0.046(3) 0.054(4) 0.000(4) 0.013(4) -0.001(4)
N2 0.136(7) 0.140(8) 0.093(5) 0.030(5) 0.064(5) 0.067(6)
N3 0.094(6) 0.182(10) 0.134(8) 0.076(7) 0.069(6) 0.041(7)
C3 0.098(7) 0.067(5) 0.127(8) 0.008(5) 0.023(6) 0.001(5)
C4 0.081(6) 0.084(7) 0.271(16) 0.006(8) 0.085(9) -0.024(5)
C5 0.119(9) 0.103(8) 0.110(8) -0.054(6) 0.004(6) 0.018(6)

_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 2.6559(8) . ?
I1 Cu1 2.6560(8) 4_575 ?
I2 Cu1 2.6703(8) . ?
I2 Cu1 2.6703(8) 4_575 ?
I2 Cu2 2.7873(12) . ?
I3 Cu1 2.6150(8) . ?
I3 Cu2 2.6791(7) . ?
I4 Cu1 2.7056(7) 3_677 ?
I4 Cu1 2.7056(7) . ?
I5 Cu2 2.5817(12) . ?
Cu1 Cu1 2.7055(13) 4_575 ?
Cu1 Cu2 2.7965(11) . ?
N1 H1 0.8544 . ?
N1 C1 1.302(14) . ?
N1 C6 1.365(14) . ?
N4 H4 0.8600 . ?
N4 C2 1.409(11) . ?
N4 C6 1.323(13) . ?
C1 H1A 0.9300 . ?
C1 C2 1.291(14) . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
N2 H2A 0.8600 . ?
N2 C3 1.239(10) . ?
N2 C4 1.290(11) . ?
N3 H3 0.8600 . ?
N3 C3 1.243(10) . ?
N3 C5 1.338(10) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C5 1.324(12) . ?
C5 H5 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 61.24(3) . 4_575 ?
Cu1 I2 Cu1 60.87(3) . 4_575 ?
Cu1 I2 Cu2 61.60(2) . . ?
Cu1 I2 Cu2 61.60(2) 4_575 . ?
Cu1 I3 Cu2 63.76(3) . . ?
Cu1 I4 Cu1 180.0 . 3_677 ?
I1 Cu1 I2 111.09(3) . . ?
I1 Cu1 I4 102.67(2) . . ?
I1 Cu1 Cu1 59.382(15) . 4_575 ?
I1 Cu1 Cu2 110.23(3) . . ?
I2 Cu1 I4 107.58(2) . . ?
I2 Cu1 Cu1 59.564(15) . 4_575 ?
I2 Cu1 Cu2 61.26(3) . . ?
I3 Cu1 I1 115.32(3) . . ?
I3 Cu1 I2 113.25(3) . . ?
I3 Cu1 I4 105.92(2) . . ?
I3 Cu1 Cu1 110.516(16) . 4_575 ?
I3 Cu1 Cu2 59.24(2) . . ?
I4 Cu1 Cu2 147.09(3) . . ?
Cu1 Cu1 I4 143.493(14) 4_575 . ?
Cu1 Cu1 Cu2 61.070(17) 4_575 . ?
I2 Cu2 Cu1 57.14(3) . 4_575 ?
I2 Cu2 Cu1 57.14(3) . . ?
I3 Cu2 I2 107.68(3) . . ?
I3 Cu2 I2 107.68(3) 4_575 . ?
I3 Cu2 I3 115.78(4) 4_575 . ?
I3 Cu2 Cu1 105.96(4) . 4_575 ?
I3 Cu2 Cu1 105.95(4) 4_575 . ?
I3 Cu2 Cu1 57.01(2) . . ?
I3 Cu2 Cu1 57.01(2) 4_575 4_575 ?
I5 Cu2 I2 108.01(4) . . ?
I5 Cu2 I3 108.72(3) . . ?
I5 Cu2 I3 108.72(3) . 4_575 ?
I5 Cu2 Cu1 145.17(3) . . ?
I5 Cu2 Cu1 145.17(3) . 4_575 ?
Cu1 Cu2 Cu1 57.86(3) 4_575 . ?
C1 N1 H1 118.4 . . ?
C1 N1 C6 110.1(8) . . ?
C6 N1 H1 131.5 . . ?
C2 N4 H4 127.3 . . ?
C6 N4 H4 127.3 . . ?
C6 N4 C2 105.4(11) . . ?
N1 C1 H1A 125.9 . . ?
C2 C1 N1 108.1(11) . . ?
C2 C1 H1A 125.9 . . ?
N4 C2 H2 125.4 . . ?
C1 C2 N4 109.3(13) . . ?
C1 C2 H2 125.4 . . ?
N1 C6 H6 126.4 . . ?
N4 C6 N1 107.1(10) . . ?
N4 C6 H6 126.4 . . ?
C3 N2 H2A 125.0 . . ?
C3 N2 C4 110.1(8) . . ?
C4 N2 H2A 125.0 . . ?
C3 N3 H3 125.3 . . ?
C3 N3 C5 109.4(8) . . ?
C5 N3 H3 125.3 . . ?
N2 C3 N3 109.4(8) . . ?
N2 C3 H3A 125.3 . . ?
N3 C3 H3A 125.3 . . ?
N2 C4 H4A 126.6 . . ?
N2 C4 C5 106.9(8) . . ?
C5 C4 H4A 126.6 . . ?
N3 C5 H5 128.1 . . ?
C4 C5 N3 103.9(7) . . ?
C4 C5 H5 128.1 . . ?

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
N1 C1 C2 N4 -1.6(19) . . . . ?
C1 N1 C6 N4 0.0(12) . . . . ?
C2 N4 C6 N1 -0.9(17) . . . . ?
C6 N1 C1 C2 1.0(12) . . . . ?
C6 N4 C2 C1 2(2) . . . . ?
N2 C4 C5 N3 -6.8(12) . . . . ?
C3 N2 C4 C5 6.5(13) . . . . ?
C3 N3 C5 C4 4.9(12) . . . . ?
C4 N2 C3 N3 -3.4(12) . . . . ?
C5 N3 C3 N2 -1.1(11) . . . . ?

_shelx_res_file                  
;
TITL cxy2087_p21m_a.res in P2(1)/m
    cxy2087_p21m.res
    created by SHELXL-2019/2 at 09:43:26 on 24-Dec-2024
REM Old TITL cxy2087_P21m in P2(1)/m
REM SHELXT solution in P2(1)/m: R1 0.162, Rweak 0.015, Alpha 0.019
REM <I/s> 0.654 for 8 systematic absences, Orientation as input
REM Formula found by SHELXT: C8 N3 Cu3 I6
CELL 0.71073 8.5159 14.1096 10.9304 90 106.81 90
ZERR 2 0.0007 0.0011 0.0008 0 0.003 0
LATT 1
SYMM -X,0.5+Y,-Z
SFAC C H Cu I N
UNIT 18 30 6 12 12
EADP C1 C6
FLAT N1 N4 C1 C2 C6
DFIX 1.33 N1 C6 N4 C6 N3 C3 N2 C3
DFIX 1.38 N1 C1 N4 C2 N3 C5 N2 C4
EADP C2 N4
DANG 2.15 N1 N4 N2 N3
DANG 2.2 C6 C1 N1 C2 C3 C5 N3 C4
SIMU 0.01 0.02 2 N1 > C6
DFIX 1.35 C5 C4 C2 C1
FLAT N2 N3 C3 C4 C5
DANG 2.2 N4 C1 C6 C2 N2 C5 C3 C4

L.S. 10
PLAN  7
SIZE 0.25 0.31 0.26
TEMP 24.85
CONF
BOND
LIST 4
MORE -1
BOND $H
fmap 2
acta
OMIT -1 3 1
OMIT 0 1 1
OMIT 1 0 0
REM <olex2.extras>
REM <HklSrc "%.\\cxy2087_P21m.hkl">
REM </olex2.extras>

WGHT    0.017800    3.523600
EXTI    0.003179
FVAR       0.30256
I1    4    0.718204    0.750000    0.922402    10.50000    0.03534    0.04700 =
         0.07874    0.00000    0.01718    0.00000
I2    4    0.193823    0.750000    0.896465    10.50000    0.03571    0.04586 =
         0.04317    0.00000    0.01685    0.00000
I3    4    0.363624    0.910830    0.612343    11.00000    0.07023    0.03889 =
         0.04280    0.00085    0.02128   -0.00646
I4    4    0.500000    1.000000    1.000000    10.50000    0.13145    0.04235 =
         0.06164   -0.02022    0.04472   -0.02214
I5    4   -0.080241    0.750000    0.493709    10.50000    0.05463    0.08495 =
         0.06261    0.00000   -0.00351    0.00000
CU1   3    0.438381    0.845873    0.846209    11.00000    0.05374    0.04546 =
         0.05105   -0.00020    0.01671   -0.00229
CU2   3    0.214472    0.750000    0.646581    10.50000    0.05345    0.05236 =
         0.05982    0.00000    0.01031    0.00000
N1    5    0.464257    0.750000    0.381352    10.50000    0.07303    0.06386 =
         0.05089    0.00000    0.02602    0.00000
AFIX   3
H1    2    0.436177    0.750000    0.450332    10.50000   -1.20000
AFIX   0
PART -1
N4    5    0.532699    0.716288    0.210613    10.50000    0.07537    0.04454 =
         0.03968   -0.00332    0.01313    0.00356
AFIX  43
H4    2    0.558254    0.687387    0.149772    10.50000   -1.20000
AFIX   0
C1    1    0.485816    0.831198    0.331892    10.50000    0.07715    0.04553 =
         0.05442    0.00045    0.01298   -0.00117
AFIX  43
H1A   2    0.475190    0.890589    0.365536    10.50000   -1.20000
AFIX   0
C2    1    0.524512    0.814893    0.228011    10.50000    0.07537    0.04454 =
         0.03968   -0.00332    0.01313    0.00356
AFIX  43
H2    2    0.543917    0.860980    0.173303    10.50000   -1.20000
AFIX   0
C6    1    0.492734    0.677584    0.307734    10.50000    0.07715    0.04553 =
         0.05442    0.00045    0.01298   -0.00117
AFIX  43
H6    2    0.485412    0.613124    0.322993    10.50000   -1.20000
AFIX   0

PART 0
N2    5   -0.018860    0.983567    0.706107    11.00000    0.13562    0.14049 =
         0.09324    0.03005    0.06407    0.06690
AFIX  43
H2A   2    0.030476    0.957873    0.656095    11.00000   -1.20000
AFIX   0
N3    5   -0.166432    0.998270    0.820763    11.00000    0.09404    0.18231 =
         0.13402    0.07575    0.06884    0.04104
AFIX  43
H3    2   -0.239864    0.986050    0.858461    11.00000   -1.20000
AFIX   0
C3    1   -0.125564    0.944505    0.745168    11.00000    0.09838    0.06732 =
         0.12736    0.00845    0.02318    0.00148
AFIX  43
H3A   2   -0.168374    0.884368    0.721609    11.00000   -1.20000
AFIX   0
C4    1    0.007383    1.068431    0.751456    11.00000    0.08115    0.08406 =
         0.27093    0.00607    0.08472   -0.02417
AFIX  43
H4A   2    0.073756    1.114041    0.730047    11.00000   -1.20000
AFIX   0
C5    1   -0.078283    1.078129    0.834298    11.00000    0.11855    0.10292 =
         0.11002   -0.05362    0.00449    0.01812
AFIX  43
H5    2   -0.077402    1.128663    0.889118    11.00000   -1.20000
AFIX   0
HKLF 4




REM  cxy2087_p21m_a.res in P2(1)/m
REM wR2 = 0.0721, GooF = S = 1.028, Restrained GooF = 1.040 for all data
REM R1 = 0.0354 for 2883 Fo > 4sig(Fo) and 0.0599 for all 3975 data
REM 125 parameters refined using 54 restraints

END

WGHT      0.0178      3.5234

REM Highest difference peak  1.283,  deepest hole -0.865,  1-sigma level  0.158
Q1    1   0.7034  0.7500  0.8518  10.50000  0.05    1.28
Q2    1   0.4598  0.9049  0.6185  11.00000  0.05    0.92
Q3    1   0.7074  0.7812  0.9391  11.00000  0.05    0.85
Q4    1   0.2722  0.7500  0.9035  10.50000  0.05    0.81
Q5    1   0.6242  0.7500  0.9358  10.50000  0.05    0.72
Q6    1  -0.1063  0.7940  0.5236  11.00000  0.05    0.70
Q7    1  -0.0298  1.0545  0.7083  11.00000  0.05    0.65
;
_shelx_res_checksum              18057
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
