# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_NH2(CH3)2CdCl3_200K_a
_database_code_depnum_ccdc_archive 'CCDC 2258449'
loop_
_audit_author_name
_audit_author_address
'Ae RanLim'
;Jeonju University
South Korea
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-08-22 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         'Cd Cl3, C2 H8 N '
_chemical_formula_sum            'C2 H8 Cd Cl3 N'
_chemical_formula_weight         264.84

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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 '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                   8.6891(13)
_cell_length_b                   13.212(2)
_cell_length_c                   6.6851(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.525(4)
_cell_angle_gamma                90
_cell_volume                     759.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.33

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    3.827
_shelx_estimated_absorpt_T_min   0.310
_shelx_estimated_absorpt_T_max   0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3757
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(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            14048
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.446
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1871
_reflns_number_gt                1802
_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)+(0.0322P)²+0.5112P] 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       0.0655(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1871
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
Cd1 Cd 0.29581(2) 0.74261(2) 0.97948(2) 0.02067(10) Uani 1 1 d . . . . .
Cl1 Cl 0.09807(6) 0.66390(4) 1.19274(8) 0.02291(14) Uani 1 1 d . . . . .
Cl2 Cl 0.30179(7) 0.59916(4) 0.71730(8) 0.02519(15) Uani 1 1 d . . . . .
Cl3 Cl 0.50287(6) 0.83199(5) 0.78179(9) 0.02616(15) Uani 1 1 d . . . . .
N1 N 0.2755(2) 0.44029(16) 0.3203(3) 0.0278(4) Uani 1 1 d . . . . .
H1AN H 0.267877 0.508423 0.336115 0.033 Uiso 1 1 calc R U . . .
H1BN H 0.364778 0.419493 0.398191 0.033 Uiso 1 1 calc R U . . .
C1 C 0.2870(4) 0.4186(2) 0.1070(4) 0.0373(6) Uani 1 1 d . . . . .
H1A H 0.378242 0.453200 0.069080 0.056 Uiso 1 1 calc R U . . .
H1B H 0.192937 0.442817 0.021143 0.056 Uiso 1 1 calc R U . . .
H1C H 0.297519 0.345501 0.088664 0.056 Uiso 1 1 calc R U . . .
C2 C 0.1418(4) 0.3911(3) 0.3942(5) 0.0472(8) Uani 1 1 d . . . . .
H2A H 0.140633 0.409838 0.535830 0.071 Uiso 1 1 calc R U . . .
H2B H 0.151355 0.317464 0.383665 0.071 Uiso 1 1 calc R U . . .
H2C H 0.044903 0.413446 0.312168 0.071 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
Cd1 0.02879(14) 0.01992(13) 0.01335(13) -0.00033(5) 0.00327(8) -0.00202(6)
Cl1 0.0229(3) 0.0241(3) 0.0213(3) 0.0008(2) 0.0020(2) -0.00315(19)
Cl2 0.0388(3) 0.0178(3) 0.0184(3) -0.00004(18) 0.0022(2) -0.0001(2)
Cl3 0.0259(3) 0.0318(3) 0.0204(3) 0.0010(2) 0.0024(2) -0.0096(2)
N1 0.0282(10) 0.0237(10) 0.0304(11) -0.0003(8) 0.0006(9) -0.0051(8)
C1 0.0423(15) 0.0394(15) 0.0305(14) -0.0054(12) 0.0069(12) 0.0038(12)
C2 0.0391(15) 0.057(2) 0.0476(19) 0.0073(15) 0.0121(13) -0.0146(14)

_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
Cd1 Cl2 2.5872(6) . ?
Cd1 Cl1 2.6062(6) . ?
Cd1 Cl2 2.6223(6) 4_576 ?
Cd1 Cl3 2.6613(6) . ?
Cd1 Cl1 2.6788(6) 4_575 ?
Cd1 Cl3 2.6860(6) 4_576 ?
Cd1 Cd1 3.3482(5) 4_576 ?
Cd1 Cd1 3.3483(5) 4_575 ?
N1 C1 1.472(4) . ?
N1 C2 1.479(3) . ?
N1 H1AN 0.9100 . ?
N1 H1BN 0.9100 . ?
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
Cl2 Cd1 Cl1 99.17(2) . . ?
Cl2 Cd1 Cl2 173.81(2) . 4_576 ?
Cl1 Cd1 Cl2 86.666(19) . 4_576 ?
Cl2 Cd1 Cl3 84.59(2) . . ?
Cl1 Cd1 Cl3 176.126(18) . . ?
Cl2 Cd1 Cl3 89.61(2) 4_576 . ?
Cl2 Cd1 Cl1 85.88(2) . 4_575 ?
Cl1 Cd1 Cl1 99.81(2) . 4_575 ?
Cl2 Cd1 Cl1 91.10(2) 4_576 4_575 ?
Cl3 Cd1 Cl1 81.33(2) . 4_575 ?
Cl2 Cd1 Cl3 99.35(2) . 4_576 ?
Cl1 Cd1 Cl3 82.21(2) . 4_576 ?
Cl2 Cd1 Cl3 83.42(2) 4_576 4_576 ?
Cl3 Cd1 Cl3 96.30(2) . 4_576 ?
Cl1 Cd1 Cl3 174.066(18) 4_575 4_576 ?
Cl2 Cd1 Cd1 136.217(16) . 4_576 ?
Cl1 Cd1 Cd1 51.655(13) . 4_576 ?
Cl2 Cd1 Cd1 49.548(13) 4_576 4_576 ?
Cl3 Cd1 Cd1 124.744(14) . 4_576 ?
Cl1 Cd1 Cd1 126.340(14) 4_575 4_576 ?
Cl3 Cd1 Cd1 50.904(14) 4_576 4_576 ?
Cl2 Cd1 Cd1 50.464(14) . 4_575 ?
Cl1 Cd1 Cd1 131.829(14) . 4_575 ?
Cl2 Cd1 Cd1 123.770(16) 4_576 4_575 ?
Cl3 Cd1 Cd1 51.564(13) . 4_575 ?
Cl1 Cd1 Cd1 49.735(13) 4_575 4_575 ?
Cl3 Cd1 Cd1 132.330(14) 4_576 4_575 ?
Cd1 Cd1 Cd1 173.317(11) 4_576 4_575 ?
Cd1 Cl1 Cd1 78.610(18) . 4_576 ?
Cd1 Cl2 Cd1 79.99(2) . 4_575 ?
Cd1 Cl3 Cd1 77.533(18) . 4_575 ?
C1 N1 C2 114.1(2) . . ?
C1 N1 H1AN 108.7 . . ?
C2 N1 H1AN 108.7 . . ?
C1 N1 H1BN 108.7 . . ?
C2 N1 H1BN 108.7 . . ?
H1AN N1 H1BN 107.6 . . ?
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 . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.220

_shelx_res_file                  
; 
TITL NH2CH32CdCl4_200K_a.res in P2(1)/c 
    NH2CH32CdCl4_200K_a.res 
    created by SHELXL-2018/3 at 15:55:35 on 17-Oct-2022 
REM Old TITL NH2CH32CdCl4_200K in P2(1)/c 
  
REM SHELXT solution in P2(1)/c 
REM R1 0.092,  Rweak 0.005,  Alpha 0.035,  Orientation as input 
REM Formula found by SHELXT:  C2 Cd Cl3 N 
  
CELL  0.71073   8.6891  13.2121   6.6851   90.000   98.525   90.000 
ZERR    4.000   0.0013   0.0021   0.0010    0.000    0.004    0.000 
LATT  1 
SYMM -X, 1/2+Y, 1/2-Z 
SFAC C H CD CL N 
UNIT 8 32 4 12 4 
TEMP -73.000 
SIZE 0.21 0.36 0.40 
L.S. 10 
BOND $H 
LIST 4 
FMAP 2 
PLAN 20 
ACTA 
omit 4 11 5 
omit -2 13 1 
  
WGHT    0.032200    0.511200 
EXTI    0.065511 
FVAR       0.61713 
CD1   3    0.295814    0.742612    0.979478    11.00000    0.02879    0.01992 = 
         0.01335   -0.00033    0.00327   -0.00202 
CL1   4    0.098066    0.663904    1.192735    11.00000    0.02287    0.02413 = 
         0.02134    0.00083    0.00201   -0.00315 
CL2   4    0.301792    0.599162    0.717299    11.00000    0.03884    0.01775 = 
         0.01836   -0.00004    0.00222   -0.00005 
CL3   4    0.502866    0.831987    0.781792    11.00000    0.02594    0.03177 = 
         0.02043    0.00098    0.00239   -0.00957 
N1    5    0.275540    0.440286    0.320309    11.00000    0.02818    0.02369 = 
         0.03039   -0.00030    0.00061   -0.00512 
AFIX  23 
H1AN  2    0.267877    0.508423    0.336115    11.00000   -1.20000 
H1BN  2    0.364778    0.419493    0.398191    11.00000   -1.20000 
AFIX   0 
C1    1    0.287019    0.418641    0.106961    11.00000    0.04232    0.03940 = 
         0.03055   -0.00543    0.00691    0.00382 
AFIX 137 
H1A   2    0.378242    0.453200    0.069080    11.00000   -1.50000 
H1B   2    0.192937    0.442817    0.021143    11.00000   -1.50000 
H1C   2    0.297519    0.345501    0.088664    11.00000   -1.50000 
AFIX   0 
C2    1    0.141837    0.391114    0.394224    11.00000    0.03912    0.05667 = 
         0.04763    0.00727    0.01209   -0.01463 
AFIX 137 
H2A   2    0.140633    0.409838    0.535830    11.00000   -1.50000 
H2B   2    0.151355    0.317464    0.383665    11.00000   -1.50000 
H2C   2    0.044903    0.413446    0.312168    11.00000   -1.50000 
AFIX   0 
HKLF 4 
  
  
  
  
REM  NH2CH32CdCl4_200K_a.res in P2(1)/c 
REM wR2 = 0.062128, GooF = S = 1.07806, Restrained GooF = 1.07806 for all data 
REM R1 = 0.023370 for 1802 Fo > 4sig(Fo) and 0.024379 for all 1871 data 
REM 67 parameters refined using 0 restraints 
  
END 
  
WGHT      0.0305      0.4955 
  
REM Highest difference peak  0.878,  deepest hole -0.984,  1-sigma level  0.220 
Q1    1   0.1397  0.6232  0.4998  11.00000  0.05    0.88 
Q2    1   0.3955  0.5988  1.0018  11.00000  0.05    0.86 
Q3    1  -0.0825  0.4329  0.5038  11.00000  0.05    0.82 
Q4    1   0.2089  0.2405  0.5120  11.00000  0.05    0.71 
Q5    1   0.1431  0.2355  0.5000  11.00000  0.05    0.69 
Q6    1   0.1603  0.6060  0.9911  11.00000  0.05    0.68 
Q7    1   0.3725  0.5799  0.5096  11.00000  0.05    0.67 
Q8    1   0.0000  0.5000  0.5000  10.50000  0.05    0.66 
Q9    1   0.2134  0.8158  0.9986  11.00000  0.05    0.65 
Q10   1   0.2974  0.5392  0.4933  11.00000  0.05    0.62 
Q11   1   0.4445  0.8584  0.9919  11.00000  0.05    0.62 
Q12   1   0.3170  0.6603  1.0044  11.00000  0.05    0.61 
Q13   1   0.4626  0.8280  0.9997  11.00000  0.05    0.61 
Q14   1   0.2364  0.6581  0.9975  11.00000  0.05    0.60 
Q15   1   0.2184  0.5376  0.4982  11.00000  0.05    0.60 
Q16   1   0.4426  0.2557 -0.0135  11.00000  0.05    0.56 
Q17   1   0.6640  0.7588  0.7517  11.00000  0.05    0.55 
Q18   1   0.3070  0.7506  0.7537  11.00000  0.05    0.53 
Q19   1   0.2394  0.7392  1.0262  11.00000  0.05    0.53 
Q20   1   0.0163  0.4837 -0.0007  11.00000  0.05    0.52 
;
_shelx_res_checksum              23730
