# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_AcCuCl2
_database_code_depnum_ccdc_archive 'CCDC 2355224'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl2 Cu, C2 H7 N2'
_chemical_formula_sum            'C2 H7 Cl2 Cu N2'
_chemical_formula_weight         193.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   14.06874(15)
_cell_length_b                   7.68917(9)
_cell_length_c                   5.93450(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     641.976(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6993
_cell_measurement_theta_min      6.27
_cell_measurement_theta_max      77.66

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    11.515
_shelx_estimated_absorpt_T_min   0.231
_shelx_estimated_absorpt_T_max   0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_T_max  0.202
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9870
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         6.292
_diffrn_reflns_theta_max         77.132
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             422
_reflns_number_gt                417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.5124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00066(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         422
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.5000 0.5000 0.75563(7) 0.0200(3) Uani 1 4 d S T P . .
Cl1 Cl 0.5000 0.26214(9) 0.5000 0.0152(3) Uani 1 4 d S T P . .
Cl2 Cl 0.63232(5) 0.5000 1.0000 0.0147(3) Uani 1 4 d S T P . .
N1 N 0.26599(13) 0.3506(2) 0.5000 0.0168(4) Uani 1 2 d S T P . .
H1A H 0.325(2) 0.342(3) 0.5000 0.020 Uiso 1 2 d S U P . .
H1B H 0.231(2) 0.248(3) 0.5000 0.020 Uiso 1 2 d S U P . .
C1 C 0.2207(2) 0.5000 0.5000 0.0157(6) Uani 1 4 d S T P . .
C2 C 0.1148(2) 0.5000 0.5000 0.0210(7) Uani 1 4 d S T P . .
H2A H 0.0921 0.6177 0.5000 0.031 Uiso 0.5 2 d R U P . .
H2B H 0.0921 0.4411 0.3679 0.031 Uiso 0.5 1 d R U P . .


_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
Cu1 Cl2 2.3598(6) . ?
Cu1 Cl1 2.3762(6) . ?
Cu1 Cu1 2.9005(8) 9_667 ?
Cu1 Cu1 3.0340(8) 9_666 ?
N1 C1 1.314(2) . ?
N1 H1A 0.83(3) . ?
N1 H1B 0.93(3) . ?
C1 C2 1.490(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?

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
Cl2 Cu1 Cl2 104.16(3) 9_667 . ?
Cl2 Cu1 Cl1 113.101(7) . . ?
Cl1 Cu1 Cl1 100.65(3) . 9_666 ?
Cu1 Cl1 Cu1 79.35(3) . 9_666 ?
Cu1 Cl2 Cu1 75.84(3) 9_667 . ?
C1 N1 H1A 123.7(19) . . ?
C1 N1 H1B 119.0(17) . . ?
H1A N1 H1B 117(2) . . ?
N1 C1 N1 122.0(3) . 11_565 ?
N1 C1 C2 119.00(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl1 0.83(3) 2.54(3) 3.3618(18) 171(2) .
N1 H1B Cl2 0.93(3) 2.36(3) 3.2868(19) 176(2) 5_444

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_DMACu2Cl3
_database_code_depnum_ccdc_archive 'CCDC 2355226'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl3 Cu2, C2 H8 N'
_chemical_formula_sum            'C2 H8 Cl3 Cu2 N'
_chemical_formula_weight         279.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.77996(9)
_cell_length_b                   12.49394(12)
_cell_length_c                   5.79446(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.4541(8)
_cell_angle_gamma                90
_cell_volume                     769.822(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11222
_cell_measurement_theta_min      4.127
_cell_measurement_theta_max      77.346

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    15.597
_shelx_estimated_absorpt_T_min   0.074
_shelx_estimated_absorpt_T_max   0.203
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_T_max  0.227

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.1377
0 1 -2 0.1502
0 -1 2 0.1597
-2 -1 0 0.0707
2 1 0 0.0929
1 0 2 0.1383
-1 0 -2 0.1493
2 1 2 0.1313
1 1 2 0.1365
-1 -1 0 0.0691
1 1 0 0.0828
1 2 2 0.1300
1 2 1 0.1156
-1 -2 0 0.0707
2 2 -1 0.1161
1 -1 -2 0.1733
0 2 1 0.1394
0 1 0 0.1070
2 -2 -1 0.1533
1 2 -1 0.1090
-1 2 0 0.0934
1 -1 0 0.0743
-1 1 0 0.0858

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17257
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.158
_diffrn_reflns_theta_max         77.607
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1642
_reflns_number_gt                1539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.3639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1642
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.11317(3) 0.74327(2) 0.46236(5) 0.03027(14) Uani 1 1 d . . . . .
Cu2 Cu 0.39979(3) 0.74434(2) 1.04060(5) 0.02740(14) Uani 1 1 d . . . . .
Cl1 Cl 0.02106(4) 0.63417(3) 0.17056(7) 0.01775(14) Uani 1 1 d . . . . .
Cl2 Cl 0.25752(3) 0.64213(3) 0.74991(5) 0.01694(14) Uani 1 1 d . . . . .
Cl3 Cl 0.49298(4) 0.63357(3) 1.33037(6) 0.01699(14) Uani 1 1 d . . . . .
N1 N 0.25442(12) 0.46819(14) 0.2699(2) 0.0207(3) Uani 1 1 d . . . . .
H1D H 0.202(2) 0.5129(19) 0.196(4) 0.025 Uiso 1 1 d . U . . .
H1E H 0.313(2) 0.5020(19) 0.357(4) 0.025 Uiso 1 1 d . U . . .
C1 C 0.31173(17) 0.40439(14) 0.0974(3) 0.0217(4) Uani 1 1 d . . . . .
H1A H 0.3589 0.4520 0.0091 0.033 Uiso 1 1 calc R U . . .
H1B H 0.2452 0.3684 -0.0106 0.033 Uiso 1 1 calc R U . . .
H1C H 0.3688 0.3508 0.1803 0.033 Uiso 1 1 calc R U . . .
C2 C 0.18159(17) 0.40186(14) 0.4142(3) 0.0225(4) Uani 1 1 d . . . . .
H2A H 0.1149 0.3634 0.3116 0.034 Uiso 1 1 calc R U . . .
H2B H 0.1440 0.4483 0.5203 0.034 Uiso 1 1 calc R U . . .
H2C H 0.2379 0.3502 0.5057 0.034 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
Cu1 Cl1 2.2697(5) . ?
Cu1 Cl1 2.2759(5) 4_576 ?
Cu1 Cl2 2.4378(5) . ?
Cu1 Cl2 2.5723(5) 4_575 ?
Cu1 Cu1 2.90209(4) 4_576 ?
Cu1 Cu1 2.90211(4) 4_575 ?
Cu1 Cu2 3.0522(5) 4_575 ?
Cu2 Cl3 2.2781(4) . ?
Cu2 Cl3 2.2852(5) 4_575 ?
Cu2 Cl2 2.4436(4) . ?
Cu2 Cl2 2.5389(5) 4_576 ?
Cu2 Cu2 2.90065(4) 4_575 ?
Cu2 Cu2 2.90071(3) 4_576 ?
Cu2 Cu1 3.0522(5) 4_576 ?
Cl1 Cu1 2.2758(5) 4_575 ?
Cl2 Cu2 2.5389(5) 4_575 ?
Cl2 Cu1 2.5722(5) 4_576 ?
Cl3 Cu2 2.2852(5) 4_576 ?
N1 C1 1.489(2) . ?
N1 C2 1.490(2) . ?
N1 H1D 0.86(2) . ?
N1 H1E 0.85(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
Cl1 Cu1 Cl1 128.56(2) . 4_576 ?
Cl1 Cu1 Cl2 110.479(18) . . ?
Cl1 Cu1 Cl2 105.758(16) 4_576 . ?
Cl1 Cu1 Cl2 101.701(17) . 4_575 ?
Cl1 Cu1 Cl2 103.304(18) 4_576 4_575 ?
Cl2 Cu1 Cl2 104.313(19) . 4_575 ?
Cl1 Cu1 Cu1 134.971(18) . 4_576 ?
Cl1 Cu1 Cu1 50.230(12) 4_576 4_576 ?
Cl2 Cu1 Cu1 56.795(12) . 4_576 ?
Cl2 Cu1 Cu1 123.008(14) 4_575 4_576 ?
Cl1 Cu1 Cu1 50.416(12) . 4_575 ?
Cl1 Cu1 Cu1 124.178(19) 4_576 4_575 ?
Cl2 Cu1 Cu1 127.422(13) . 4_575 ?
Cl2 Cu1 Cu1 52.468(11) 4_575 4_575 ?
Cu1 Cu1 Cu1 173.36(2) 4_576 4_575 ?
Cl1 Cu1 Cu2 116.707(17) . 4_575 ?
Cl1 Cu1 Cu2 113.975(16) 4_576 4_575 ?
Cl2 Cu1 Cu2 53.687(12) . 4_575 ?
Cl2 Cu1 Cu2 50.626(12) 4_575 4_575 ?
Cu1 Cu1 Cu2 90.847(9) 4_576 4_575 ?
Cu1 Cu1 Cu2 88.817(9) 4_575 4_575 ?
Cl3 Cu2 Cl3 128.25(2) . 4_575 ?
Cl3 Cu2 Cl2 109.963(18) . . ?
Cl3 Cu2 Cl2 105.218(16) 4_575 . ?
Cl3 Cu2 Cl2 102.426(16) . 4_576 ?
Cl3 Cu2 Cl2 103.571(17) 4_575 4_576 ?
Cl2 Cu2 Cl2 105.147(19) . 4_576 ?
Cl3 Cu2 Cu2 133.903(17) . 4_575 ?
Cl3 Cu2 Cu2 50.424(12) 4_575 4_575 ?
Cl2 Cu2 Cu2 55.943(11) . 4_575 ?
Cl2 Cu2 Cu2 123.298(13) 4_576 4_575 ?
Cl3 Cu2 Cu2 50.640(12) . 4_576 ?
Cl3 Cu2 Cu2 124.891(18) 4_575 4_576 ?
Cl2 Cu2 Cu2 127.660(13) . 4_576 ?
Cl2 Cu2 Cu2 52.880(11) 4_576 4_576 ?
Cu2 Cu2 Cu2 174.41(2) 4_575 4_576 ?
Cl3 Cu2 Cu1 116.961(17) . 4_576 ?
Cl3 Cu2 Cu1 114.201(16) 4_575 4_576 ?
Cl2 Cu2 Cu1 54.459(12) . 4_576 ?
Cl2 Cu2 Cu1 50.689(12) 4_576 4_576 ?
Cu2 Cu2 Cu1 90.874(9) 4_575 4_576 ?
Cu2 Cu2 Cu1 88.842(9) 4_576 4_576 ?
Cu1 Cl1 Cu1 79.353(13) . 4_575 ?
Cu1 Cl2 Cu2 117.26(2) . . ?
Cu1 Cl2 Cu2 75.625(16) . 4_575 ?
Cu2 Cl2 Cu2 71.176(12) . 4_575 ?
Cu1 Cl2 Cu1 70.738(12) . 4_576 ?
Cu2 Cl2 Cu1 74.916(15) . 4_576 ?
Cu2 Cl2 Cu1 112.212(19) 4_575 4_576 ?
Cu2 Cl3 Cu2 78.937(13) . 4_576 ?
C1 N1 C2 113.20(16) . . ?
C1 N1 H1D 109.1(15) . . ?
C2 N1 H1D 105.9(15) . . ?
C1 N1 H1E 108.3(15) . . ?
C2 N1 H1E 110.6(15) . . ?
H1D N1 H1E 110(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D Cl1 0.86(2) 2.45(2) 3.2380(15) 152.3(19) .
N1 H1E Cl3 0.85(2) 2.57(2) 3.2725(15) 141.0(19) 1_554

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4



# start Validation Reply Form
_vrf_PLAT110_DMACu2Cl3           
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: It is the pseudo-symmetry.
;
_vrf_PLAT112_DMACu2Cl3           
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         C        100 %Fit  
RESPONSE: It is the pseudo-symmetry.
;
_vrf_PLAT113_DMACu2Cl3           
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       C2/c Check 
RESPONSE: It is the pseudo-symmetry.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_DMACuCl2
_database_code_depnum_ccdc_archive 'CCDC 2355225'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl2 Cu, C2 H8 N'
_chemical_formula_sum            'C2 H8 Cl2 Cu N'
_chemical_formula_weight         180.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   5.77515(9)
_cell_length_b                   14.9098(3)
_cell_length_c                   14.9389(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1286.33(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3473
_cell_measurement_theta_min      5.915
_cell_measurement_theta_max      76.772

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    11.386
_shelx_estimated_absorpt_T_min   0.188
_shelx_estimated_absorpt_T_max   0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_T_max  0.211
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5537
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.924
_diffrn_reflns_theta_max         77.623
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             759
_reflns_number_gt                724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.047P)²+0.8P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         759
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.7500 0.16985(3) 0.2500 0.03072(19) Uani 1 2 d S T P . .
Cl1 Cl 1.0000 0.28756(4) 0.32802(4) 0.01718(19) Uani 1 2 d S T P . .
Cl2 Cl 1.0000 0.11500(4) 0.14746(4) 0.01930(19) Uani 1 2 d S T P . .
N1 N 0.5000 0.35753(14) 0.38022(13) 0.0176(4) Uani 1 2 d S T P . .
H1N H 0.6257 0.3312 0.3561 0.021 Uiso 1 1 d R U . . .
C1 C 0.5000 0.3406(2) 0.47788(18) 0.0287(6) Uani 1 2 d S T P . .
H1A H 0.5000 0.2771 0.4886 0.043 Uiso 1 2 d R U P . .
H1B H 0.6357 0.3668 0.5042 0.043 Uiso 1 1 d R U . . .
C2 C 0.5000 0.45365(19) 0.3550(2) 0.0302(6) Uani 1 2 d S T P . .
H2A H 0.5000 0.4589 0.2909 0.045 Uiso 1 2 d R U P . .
H2B H 0.6357 0.4821 0.3788 0.045 Uiso 1 1 d 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
Cu1 Cl2 2.2584(5) . ?
Cu1 Cl1 2.5541(6) . ?
Cu1 Cu1 2.88758(5) 14_456 ?
N1 C1 1.481(3) . ?
N1 C2 1.482(3) . ?
N1 H1N 0.9000 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9600 . ?

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
Cl2 Cu1 Cl2 137.53(4) . 14_456 ?
Cl2 Cu1 Cl1 101.364(14) . . ?
Cl2 Cu1 Cl1 107.498(18) . 14_456 ?
Cl1 Cu1 Cl1 93.19(3) . 14_456 ?
C1 N1 C2 114.6(2) . . ?
C1 N1 H1N 108.6 . . ?
C2 N1 H1N 108.6 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl1 0.90 2.30 3.1677(9) 162.9 .

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.098

_shelxl_version_number           2013-4



