# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_CH32CHNH3CdCl3_300K_a
_database_code_depnum_ccdc_archive 'CCDC 2419287'
loop_
_audit_author_name
_audit_author_address
'Ae Ran Lim'
;Jeonju University
South Korea
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl3 Cu, C3 H10 N'
_chemical_formula_sum            'C3 H10 Cl3 Cu N'
_chemical_formula_weight         230.01

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.1124(2)
_cell_length_b                   7.8109(3)
_cell_length_c                   9.7517(4)
_cell_angle_alpha                67.3010(10)
_cell_angle_beta                 82.3850(10)
_cell_angle_gamma                79.0490(10)
_cell_volume                     420.79(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8303
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      28.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             230
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    3.457
_shelx_estimated_absorpt_T_min   0.331
_shelx_estimated_absorpt_T_max   0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15685
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.860
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2092
_reflns_number_gt                1926
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0185P)²+0.0924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.065(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2092
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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 0.77845(3) 0.95723(2) 0.43418(2) 0.02990(7) Uani 1 1 d . . . . .
Cl2 Cl 0.48062(6) 1.14556(5) 0.30882(4) 0.03603(9) Uani 1 1 d . . . . .
Cl3 Cl 0.75024(6) 0.71898(5) 0.36166(4) 0.03704(10) Uani 1 1 d . . . . .
Cl1 Cl 0.90297(6) 1.21219(5) 0.44442(5) 0.04171(11) Uani 1 1 d . . . . .
N1 N 0.6970(2) 0.41854(18) 0.70312(15) 0.0407(3) Uani 1 1 d . . . . .
H1A H 0.661092 0.541359 0.682626 0.061 Uiso 1 1 calc R U . . .
H1B H 0.836139 0.394064 0.667433 0.061 Uiso 1 1 calc R U . . .
H1C H 0.603704 0.381614 0.661078 0.061 Uiso 1 1 calc R U . . .
C1 C 0.6802(3) 0.3147(2) 0.86912(18) 0.0418(4) Uani 1 1 d . . . . .
H1 H 0.525311 0.339264 0.906679 0.050 Uiso 1 1 calc R U . . .
C2 C 0.7417(3) 0.1074(3) 0.9008(2) 0.0555(5) Uani 1 1 d . . . . .
H2A H 0.647928 0.070626 0.848693 0.083 Uiso 1 1 calc R U . . .
H2B H 0.721348 0.038469 1.005920 0.083 Uiso 1 1 calc R U . . .
H2C H 0.895084 0.080947 0.868002 0.083 Uiso 1 1 calc R U . . .
C3 C 0.8287(4) 0.3884(3) 0.9397(2) 0.0575(5) Uani 1 1 d . . . . .
H3A H 0.981848 0.359409 0.907585 0.086 Uiso 1 1 calc R U . . .
H3B H 0.810117 0.330495 1.046162 0.086 Uiso 1 1 calc R U . . .
H3C H 0.788326 0.522021 0.909954 0.086 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
Cu1 0.02651(11) 0.02551(10) 0.04068(12) -0.01592(8) -0.00346(7) -0.00223(6)
Cl2 0.03463(19) 0.03392(18) 0.03925(19) -0.01499(15) -0.00696(14) 0.00173(14)
Cl3 0.03543(19) 0.03378(18) 0.0500(2) -0.02444(16) -0.00424(15) -0.00394(14)
Cl1 0.0350(2) 0.02712(18) 0.0679(3) -0.02155(17) -0.01473(17) -0.00002(14)
N1 0.0468(8) 0.0375(7) 0.0389(7) -0.0147(6) -0.0088(6) -0.0039(6)
C1 0.0373(8) 0.0523(9) 0.0362(8) -0.0167(7) 0.0003(6) -0.0089(7)
C2 0.0607(12) 0.0466(10) 0.0537(11) -0.0060(8) -0.0126(9) -0.0166(9)
C3 0.0702(13) 0.0657(12) 0.0467(10) -0.0280(9) -0.0106(9) -0.0139(10)

_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 2.2709(4) . ?
Cu1 Cl3 2.2722(4) . ?
Cu1 Cl1 2.3033(4) . ?
Cu1 Cl1 2.3168(4) 2_776 ?
Cu1 Cl2 2.7040(4) 2_676 ?
N1 C1 1.504(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.508(2) . ?
C1 C3 1.516(2) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 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 Cl3 93.208(14) . . ?
Cl2 Cu1 Cl1 90.925(14) . . ?
Cl3 Cu1 Cl1 160.430(18) . . ?
Cl2 Cu1 Cl1 175.085(15) . 2_776 ?
Cl3 Cu1 Cl1 90.587(14) . 2_776 ?
Cl1 Cu1 Cl1 84.469(14) . 2_776 ?
Cl2 Cu1 Cl2 90.687(13) . 2_676 ?
Cl3 Cu1 Cl2 98.506(14) . 2_676 ?
Cl1 Cu1 Cl2 100.565(15) . 2_676 ?
Cl1 Cu1 Cl2 91.840(15) 2_776 2_676 ?
Cu1 Cl2 Cu1 89.313(13) . 2_676 ?
Cu1 Cl1 Cu1 95.531(14) . 2_776 ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N1 C1 C2 108.42(14) . . ?
N1 C1 C3 108.73(14) . . ?
C2 C1 C3 113.36(16) . . ?
N1 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
C3 C1 H1 108.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.046

_shelx_res_file                  
; 
TITL CH32CHNH3CdCl3_300K_a.res in P-1 
    CH32CHNH3CdCl3_300K_a.res 
    created by SHELXL-2018/3 at 08:36:45 on 02-Sep-2022 
REM Old TITL CH32CHNH3CdCl3_300K in P-1 
  
REM SHELXT solution in P-1 
REM R1 0.108,  Rweak 0.004,  Alpha 0.020,  Orientation as input 
REM Formula found by SHELXT:  C4 Cl3 Cu 
  
CELL  0.71073   6.1124   7.8109   9.7517   67.301   82.385   79.049 
ZERR    2.000   0.0002   0.0003   0.0004    0.001    0.001    0.001 
LATT  1 
SFAC C H CL CU N 
UNIT 6 20 6 2 2 
TEMP 27.000 
SIZE 0.135 0.146 0.41 
L.S. 10 
BOND $H 
LIST 4 
FMAP 2 
PLAN 20 
omit 0 0 1 
ACTA 
  
WGHT    0.018500    0.092400 
EXTI    0.065494 
FVAR       1.12944 
CU1   4    0.778447    0.957228    0.434175    11.00000    0.02651    0.02551 = 
         0.04068   -0.01592   -0.00346   -0.00223 
CL2   3    0.480618    1.145556    0.308818    11.00000    0.03463    0.03392 = 
         0.03925   -0.01499   -0.00696    0.00173 
CL3   3    0.750235    0.718981    0.361660    11.00000    0.03543    0.03378 = 
         0.04998   -0.02444   -0.00424   -0.00394 
CL1   3    0.902974    1.212194    0.444421    11.00000    0.03504    0.02712 = 
         0.06792   -0.02155   -0.01473   -0.00002 
N1    5    0.696997    0.418539    0.703116    11.00000    0.04683    0.03752 = 
         0.03889   -0.01471   -0.00880   -0.00389 
AFIX  33 
H1A   2    0.661092    0.541359    0.682626    11.00000   -1.50000 
H1B   2    0.836139    0.394064    0.667433    11.00000   -1.50000 
H1C   2    0.603704    0.381614    0.661078    11.00000   -1.50000 
AFIX   0 
C1    1    0.680186    0.314721    0.869120    11.00000    0.03726    0.05231 = 
         0.03617   -0.01672    0.00028   -0.00891 
AFIX  13 
H1    2    0.525311    0.339264    0.906679    11.00000   -1.20000 
AFIX   0 
C2    1    0.741726    0.107356    0.900812    11.00000    0.06071    0.04655 = 
         0.05374   -0.00599   -0.01256   -0.01660 
AFIX 137 
H2A   2    0.647928    0.070626    0.848693    11.00000   -1.50000 
H2B   2    0.721348    0.038469    1.005920    11.00000   -1.50000 
H2C   2    0.895084    0.080947    0.868002    11.00000   -1.50000 
AFIX   0 
C3    1    0.828746    0.388422    0.939677    11.00000    0.07015    0.06572 = 
         0.04669   -0.02801   -0.01062   -0.01387 
AFIX 137 
H3A   2    0.981848    0.359409    0.907585    11.00000   -1.50000 
H3B   2    0.810117    0.330495    1.046162    11.00000   -1.50000 
H3C   2    0.788326    0.522021    0.909954    11.00000   -1.50000 
AFIX   0 
HKLF 4 
  
  
  
  
REM  CH32CHNH3CdCl3_300K_a.res in P-1 
REM wR2 = 0.044139, GooF = S = 1.10167, Restrained GooF = 1.10167 for all data 
REM R1 = 0.016742 for 1926 Fo > 4sig(Fo) and 0.019353 for all 2092 data 
REM 76 parameters refined using 0 restraints 
  
END 
  
WGHT      0.0185      0.0925 
  
REM Highest difference peak  0.323,  deepest hole -0.232,  1-sigma level  0.046 
Q1    1   0.9574  1.1825  0.3832  11.00000  0.05    0.32 
Q2    1   0.7644  0.3628  0.9090  11.00000  0.05    0.24 
Q3    1   0.7516  0.8160  0.3951  11.00000  0.05    0.23 
Q4    1   0.7149  0.2108  0.8936  11.00000  0.05    0.22 
Q5    1   0.5625  1.1865  0.2448  11.00000  0.05    0.21 
Q6    1   0.7838  0.7799  0.2980  11.00000  0.05    0.21 
Q7    1   0.8375  0.8313  0.4346  11.00000  0.05    0.20 
Q8    1   0.8745  1.1475  0.5094  11.00000  0.05    0.19 
Q9    1   0.4689  1.2119  0.3361  11.00000  0.05    0.18 
Q10   1   0.7838  0.4549  0.9429  11.00000  0.05    0.17 
Q11   1   0.6227  0.3283  0.8806  11.00000  0.05    0.17 
Q12   1   0.6600  1.1139  0.3237  11.00000  0.05    0.17 
Q13   1   0.3669  1.1060  0.4208  11.00000  0.05    0.17 
Q14   1   0.8763  0.7375  0.2596  11.00000  0.05    0.16 
Q15   1   0.6902  1.0045  0.5278  11.00000  0.05    0.16 
Q16   1   0.7089  0.3591  0.8000  11.00000  0.05    0.16 
Q17   1   0.8699  1.0727  0.3479  11.00000  0.05    0.16 
Q18   1   0.8662  0.8837  0.3638  11.00000  0.05    0.15 
Q19   1   0.8848  0.4695  0.8822  11.00000  0.05    0.15 
Q20   1   0.8172  1.1055  0.4554  11.00000  0.05    0.15 
;
_shelx_res_checksum              97814
####################################################################### 
# 
# 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_CH32CHNH3CuCl3_350K_a
_database_code_depnum_ccdc_archive 'CCDC 2419289'
loop_
_audit_author_name
_audit_author_address
'Ae Ran Lim'
;Jeonju University
South Korea
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl3 Cu, C3 H10 N '
_chemical_formula_sum            'C3 H10 Cl3 Cu N'
_chemical_formula_weight         230.01

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.2977(3)
_cell_length_b                   17.6055(9)
_cell_length_c                   6.3635(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     817.58(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    350(2)
_cell_measurement_reflns_used    4262
_cell_measurement_theta_min      3.95
_cell_measurement_theta_max      28.23

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    3.559
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      350(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8240
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.951
_diffrn_reflns_theta_max         28.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             1011
_reflns_number_gt                906
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0290P)²+0.2441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1011
_refine_ls_number_parameters     44
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.137
_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 1.000000 0.500000 0.500000 0.03554(12) Uani 1 2 d S . P . .
Cl1 Cl 1.000000 0.40265(3) 0.250000 0.03957(15) Uani 1 2 d S T P . .
Cl2 Cl 0.76385(6) 0.55688(3) 0.32235(7) 0.04555(14) Uani 1 1 d . . . . .
N1 N 0.500000 0.40400(13) 0.250000 0.0701(9) Uani 1 2 d S T P . .
H1A H 0.484968 0.424589 0.123428 0.105 Uiso 0.5 1 calc R U P . .
H1B H 0.396350 0.408113 0.322818 0.105 Uiso 0.5 1 calc R U P . .
H1C H 0.589500 0.428140 0.317580 0.105 Uiso 0.5 1 calc R U P . .
C1 C 0.5494(4) 0.32140(19) 0.2266(6) 0.0462(9) Uani 0.5 1 d D . P . .
H1 H 0.670204 0.321055 0.159435 0.055 Uiso 0.5 1 calc R U P . .
C2 C 0.4246(5) 0.28513(16) 0.0737(5) 0.0918(9) Uani 1 1 d D . . . .
H2A H 0.419944 0.315141 -0.052111 0.138 Uiso 1 1 calc R U . . .
H2B H 0.468813 0.235179 0.040671 0.138 Uiso 1 1 calc R U . . .
H2C H 0.304090 0.281502 0.133298 0.138 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
Cu1 0.03620(18) 0.04092(18) 0.02951(18) -0.00345(10) -0.00458(10) 0.00599(11)
Cl1 0.0470(3) 0.0342(3) 0.0375(3) 0.000 -0.0030(2) 0.000
Cl2 0.0433(2) 0.0527(3) 0.0407(2) -0.00320(17) -0.00651(17) 0.01387(18)
N1 0.0743(19) 0.0364(12) 0.099(2) 0.000 0.0366(15) 0.000
C1 0.034(2) 0.0366(15) 0.068(3) -0.0088(16) 0.0068(19) 0.0006(12)
C2 0.106(2) 0.0827(19) 0.0870(19) -0.0232(17) -0.0245(19) 0.0069(17)

_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 2.2915(4) 5_766 ?
Cu1 Cl2 2.2915(4) . ?
Cu1 Cl1 2.3384(4) . ?
Cu1 Cl1 2.3385(4) 5_766 ?
N1 C1 1.506(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 H1A 0.8900 3_655 ?
N1 H1B 0.8900 3_655 ?
N1 H1C 0.8900 3_655 ?
C1 C2 1.435(5) 3_655 ?
C1 C2 1.477(3) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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 180.0 5_766 . ?
Cl2 Cu1 Cl1 90.878(13) 5_766 . ?
Cl2 Cu1 Cl1 89.122(13) . . ?
Cl2 Cu1 Cl1 89.123(13) 5_766 5_766 ?
Cl2 Cu1 Cl1 90.878(13) . 5_766 ?
Cl1 Cu1 Cl1 180.0 . 5_766 ?
Cu1 Cl1 Cu1 85.738(18) . 3_755 ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 116.96(14) . 3_655 ?
H1A N1 H1A 131.9 . 3_655 ?
H1B N1 H1A 66.5 . 3_655 ?
H1C N1 H1A 43.8 . 3_655 ?
C1 N1 H1B 79.84(13) . 3_655 ?
H1A N1 H1B 66.5 . 3_655 ?
H1B N1 H1B 170.7 . 3_655 ?
H1C N1 H1B 65.7 . 3_655 ?
H1A N1 H1B 109.5 3_655 3_655 ?
C1 N1 H1C 126.08(12) . 3_655 ?
H1A N1 H1C 43.8 . 3_655 ?
H1B N1 H1C 65.7 . 3_655 ?
H1C N1 H1C 123.0 . 3_655 ?
H1A N1 H1C 109.5 3_655 3_655 ?
H1B N1 H1C 109.5 3_655 3_655 ?
C2 C1 C2 118.2(3) 3_655 . ?
C2 C1 N1 112.0(2) 3_655 . ?
C2 C1 N1 109.6(2) . . ?
C2 C1 H1 105.3 3_655 . ?
C2 C1 H1 105.3 . . ?
N1 C1 H1 105.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.060

_shelx_res_file                  
; 
TITL CH32CHNH3CuCl3_350K_a.res in Pbcn 
    CH32CHNH3CuCl3_350K_a.res 
    created by SHELXL-2018/3 at 14:16:17 on 15-Sep-2022 
REM Old TITL CH32CHNH3CuCl3_350K in Pbcn 
REM SHELXT solution in Pbcn 
REM R1 0.114,  Rweak 0.001,  Alpha 0.020,  Orientation as input 
REM Formula found by SHELXT:  C4 Cl3 Cu 
CELL  0.71073   7.2977  17.6055   6.3635   90.000   90.000   90.000 
ZERR    4.000   0.0003   0.0009   0.0002    0.000    0.000    0.000 
LATT  1 
SYMM 1/2-X, 1/2-Y, 1/2+Z 
SYMM -X, Y, 1/2-Z 
SYMM 1/2+X, 1/2-Y, -Z 
SFAC C H CL CU N 
UNIT 12 40 12 4 4 
TEMP 77.000 
SIZE 0.113 0.173 0.204 
L.S. 10 
BOND $H 
LIST 4 
FMAP 2 
PLAN 20 
ACTA 
  
EQIV $3 -x+1, y, -z+1/2 
FREE N1 C1_$3 
FREE C1 C1_$3 
FREE C2 C1_$3 
DFIX 1.5 0.005 C1 C2 
DFIX -1.5 0.005 C1 C2 
  
WGHT    0.029000    0.244100 
FVAR       0.81661 
CU1   4    1.000000    0.500000    0.500000    10.50000    0.03620    0.04092 = 
         0.02951   -0.00345   -0.00458    0.00599 
CL1   3    1.000000    0.402652    0.250000    10.50000    0.04702    0.03420 = 
         0.03749    0.00000   -0.00296    0.00000 
CL2   3    0.763852    0.556883    0.322348    11.00000    0.04330    0.05267 = 
         0.04069   -0.00320   -0.00651    0.01387 
N1    5    0.500000    0.404004    0.250000    10.50000    0.07428    0.03643 = 
         0.09945    0.00000    0.03665    0.00000 
AFIX  33 
H1A   2    0.484968    0.424589    0.123428    10.50000   -1.50000 
H1B   2    0.396350    0.408113    0.322818    10.50000   -1.50000 
H1C   2    0.589500    0.428140    0.317580    10.50000   -1.50000 
AFIX   0 
C1    1    0.549366    0.321403    0.226609    10.50000    0.03398    0.03658 = 
         0.06797   -0.00882    0.00679    0.00065 
AFIX  13 
H1    2    0.670204    0.321055    0.159435    10.50000   -1.20000 
AFIX   0 
C2    1    0.424632    0.285130    0.073732    11.00000    0.10570    0.08274 = 
         0.08701   -0.02320   -0.02451    0.00691 
AFIX  33 
H2A   2    0.419944    0.315141   -0.052111    11.00000   -1.50000 
H2B   2    0.468813    0.235179    0.040671    11.00000   -1.50000 
H2C   2    0.304090    0.281502    0.133298    11.00000   -1.50000 
  
AFIX   0 
HKLF 4 
  
  
  
  
REM  CH32CHNH3CuCl3_350K_a.res in Pbcn 
REM wR2 = 0.058054, GooF = S = 1.11601, Restrained GooF = 1.13709 for all data 
REM R1 = 0.020450 for 906 Fo > 4sig(Fo) and 0.023605 for all 1011 data 
REM 44 parameters refined using 2 restraints 
  
END 
  
WGHT      0.0290      0.2441 
  
REM Highest difference peak  0.314,  deepest hole -0.379,  1-sigma level  0.060 
Q1    1   0.5380  0.2967  0.0161  11.00000  0.05    0.31 
Q2    1   0.5077  0.3124  0.1643  11.00000  0.05    0.31 
Q3    1   0.8361  0.5811  0.3292  11.00000  0.05    0.21 
Q4    1   0.4175  0.2228  0.1155  11.00000  0.05    0.18 
Q5    1   0.3001  0.3182 -0.0138  11.00000  0.05    0.17 
Q6    1   0.7454  0.5252  0.3866  11.00000  0.05    0.17 
Q7    1   0.2043  0.3892  0.2662  11.00000  0.05    0.16 
Q8    1   0.8932  0.5531  0.3951  11.00000  0.05    0.15 
Q9    1   0.7667  0.6223  0.2252  11.00000  0.05    0.14 
Q10   1   1.0000  0.4931  0.7500  10.50000  0.05    0.14 
Q11   1   0.7532  0.3598  0.2009  11.00000  0.05    0.14 
Q12   1   0.7546  0.2541  0.1327  11.00000  0.05    0.13 
Q13   1   1.0133  0.4536  0.1516  11.00000  0.05    0.12 
Q14   1   0.5000  0.2164  0.2500  10.50000  0.05    0.12 
Q15   1   0.7023  0.5737  0.2833  11.00000  0.05    0.12 
Q16   1   0.6884  0.5017  0.5516  11.00000  0.05    0.12 
Q17   1   0.8115  0.5000  0.4673  11.00000  0.05    0.12 
Q18   1   0.4406  0.2554  0.1507  11.00000  0.05    0.12 
Q19   1   0.8580  0.5058  0.3917  11.00000  0.05    0.12 
Q20   1   0.9856  0.4300  0.0674  11.00000  0.05    0.11 
;
_shelx_res_checksum              93539
