#------------------------------------------------------------------------------
#$Date: 2026-04-09 00:48:55 +0200 (Thu 09 de Apr de 2026) $
#$Revision: 305486 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720858
loop_
_publ_author_name
'Milder, Alexander'
'Woodward, Patrick M.'
_publ_section_title
;
 Structural design principles for hybrid cadmium thiocyanate-halides
 containing bulky organic cations.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d6dt00207b
_journal_year                    2026
_chemical_formula_moiety         'C6 Cd3 Cl2 N6 S6, 2(C7 H10 N)'
_chemical_formula_sum            'C20 H20 Cd3 Cl2 N8 S6'
_chemical_formula_weight         972.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-27 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.592(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7917(17)
_cell_length_b                   5.8894(7)
_cell_length_c                   21.896(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.477
_cell_measurement_theta_min      2.983
_cell_volume                     1615.9(4)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56748
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.594
_diffrn_reflns_theta_min         2.983
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1713 before and 0.0917 after correction.
The Ratio of minimum to maximum transmission is 0.5154.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0296
_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)+(0.0293P)²+1.5485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2662
_reflns_number_total             3379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00207b2.cif
_cod_data_source_block           BzA2Cd3(SCN)6Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7720858
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00I(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K)
2.c Idealised Me refined as rotating group:
 N00D(H00A,H00B,H00C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cd01 Cd 0.000000 0.000000 0.500000 0.04452(12) Uani 1 2 d S . P . .
Cd02 Cd 0.24089(2) 0.74717(4) 0.41001(2) 0.04535(10) Uani 1 1 d . . . . .
S003 S -0.01338(7) -0.74917(13) 0.60469(4) 0.0407(2) Uani 1 1 d . . . . .
S004 S 0.21878(7) 0.01258(14) 0.52139(4) 0.0402(2) Uani 1 1 d . . . . .
Cl00 Cl 0.44288(8) 0.77470(16) 0.43901(5) 0.0549(2) Uani 1 1 d . . . . .
S006 S 0.22949(10) 1.50668(16) 0.30711(5) 0.0577(3) Uani 1 1 d . . . . .
N007 N 0.2472(3) 0.4556(5) 0.48090(16) 0.0483(8) Uani 1 1 d . . . . .
N008 N 0.0179(2) -0.3118(5) 0.56112(15) 0.0450(7) Uani 1 1 d . . . . .
N009 N 0.2172(3) 1.0787(5) 0.35913(15) 0.0524(8) Uani 1 1 d . . . . .
C00A C 0.5798(3) 1.4125(7) 0.32001(18) 0.0502(9) Uani 1 1 d . . . . .
C00B C 0.0045(3) -0.4915(5) 0.57853(16) 0.0370(7) Uani 1 1 d . . . . .
C00C C 0.2213(3) 1.2553(6) 0.33817(16) 0.0393(7) Uani 1 1 d . . . . .
N00D N 0.5149(4) 1.2698(6) 0.4112(2) 0.0845(14) Uani 1 1 d . . . . .
H00A H 0.461787 1.370097 0.405970 0.101 Uiso 1 1 calc R U . . .
H00B H 0.572432 1.329415 0.435587 0.101 Uiso 1 1 calc R U . . .
H00C H 0.495539 1.144887 0.428992 0.101 Uiso 1 1 calc R U . . .
C00E C 0.2358(3) 0.2740(6) 0.49687(16) 0.0381(7) Uani 1 1 d . . . . .
C00F C 0.5202(4) 1.5005(8) 0.2668(2) 0.0672(12) Uani 1 1 d . . . . .
H00F H 0.455043 1.434203 0.249505 0.081 Uiso 1 1 calc R U . . .
C00G C 0.6764(4) 1.5134(9) 0.3454(2) 0.0695(13) Uani 1 1 d . . . . .
H00G H 0.718747 1.455191 0.381521 0.083 Uiso 1 1 calc R U . . .
C00H C 0.7097(4) 1.7014(10) 0.3166(3) 0.0846(17) Uani 1 1 d . . . . .
H00H H 0.774221 1.770459 0.333894 0.102 Uiso 1 1 calc R U . . .
C00I C 0.5392(4) 1.2123(8) 0.3508(2) 0.0704(13) Uani 1 1 d . . . . .
H00D H 0.475343 1.154200 0.323777 0.085 Uiso 1 1 calc R U . . .
H00E H 0.592604 1.092967 0.356355 0.085 Uiso 1 1 calc R U . . .
C00J C 0.6494(5) 1.7865(9) 0.2634(3) 0.0841(16) Uani 1 1 d . . . . .
H00J H 0.672525 1.912722 0.244337 0.101 Uiso 1 1 calc R U . . .
C00K C 0.5547(5) 1.6856(10) 0.2383(3) 0.0858(16) Uani 1 1 d . . . . .
H00K H 0.513297 1.742257 0.201638 0.103 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S003 Cd01 S003 180.0 1_565 3_546 ?
S004 Cd01 S003 94.30(3) 3_556 3_546 ?
S004 Cd01 S003 94.30(3) . 1_565 ?
S004 Cd01 S003 85.70(3) . 3_546 ?
S004 Cd01 S003 85.70(3) 3_556 1_565 ?
S004 Cd01 S004 180.0 . 3_556 ?
N008 Cd01 S003 92.36(8) . 3_546 ?
N008 Cd01 S003 87.64(8) . 1_565 ?
N008 Cd01 S003 92.36(8) 3_556 1_565 ?
N008 Cd01 S003 87.64(8) 3_556 3_546 ?
N008 Cd01 S004 86.70(8) . . ?
N008 Cd01 S004 86.70(8) 3_556 3_556 ?
N008 Cd01 S004 93.30(8) . 3_556 ?
N008 Cd01 S004 93.30(8) 3_556 . ?
N008 Cd01 N008 180.0 . 3_556 ?
S003 Cd02 S004 80.04(3) 3_556 1_565 ?
Cl00 Cd02 S003 171.20(3) . 3_556 ?
Cl00 Cd02 S004 91.21(3) . 1_565 ?
Cl00 Cd02 S006 97.28(4) . 1_545 ?
S006 Cd02 S003 91.47(3) 1_545 3_556 ?
S006 Cd02 S004 171.51(3) 1_545 1_565 ?
N007 Cd02 S003 88.62(8) . 3_556 ?
N007 Cd02 S004 80.48(8) . 1_565 ?
N007 Cd02 Cl00 89.02(8) . . ?
N007 Cd02 S006 99.41(8) . 1_545 ?
N009 Cd02 S003 84.71(9) . 3_556 ?
N009 Cd02 S004 85.62(9) . 1_565 ?
N009 Cd02 Cl00 95.61(9) . . ?
N009 Cd02 S006 93.70(9) . 1_545 ?
N009 Cd02 N007 165.44(12) . . ?
Cd01 S003 Cd02 98.05(3) 1_545 3_556 ?
C00B S003 Cd01 99.63(12) . 1_545 ?
C00B S003 Cd02 99.54(12) . 3_556 ?
Cd01 S004 Cd02 96.21(3) . 1_545 ?
C00E S004 Cd01 99.52(12) . . ?
C00E S004 Cd02 100.55(12) . 1_545 ?
C00C S006 Cd02 97.32(12) . 1_565 ?
C00E N007 Cd02 155.9(3) . . ?
C00B N008 Cd01 160.4(3) . . ?
C00C N009 Cd02 169.1(3) . . ?
C00F C00A C00G 118.8(4) . . ?
C00F C00A C00I 120.0(4) . . ?
C00G C00A C00I 121.2(4) . . ?
N008 C00B S003 179.1(4) . . ?
N009 C00C S006 178.5(4) . . ?
H00A N00D H00B 109.5 . . ?
H00A N00D H00C 109.5 . . ?
H00B N00D H00C 109.5 . . ?
C00I N00D H00A 109.5 . . ?
C00I N00D H00B 109.5 . . ?
C00I N00D H00C 109.5 . . ?
N007 C00E S004 178.8(4) . . ?
C00A C00F H00F 119.4 . . ?
C00A C00F C00K 121.1(5) . . ?
C00K C00F H00F 119.4 . . ?
C00A C00G H00G 120.2 . . ?
C00H C00G C00A 119.5(5) . . ?
C00H C00G H00G 120.2 . . ?
C00G C00H H00H 119.6 . . ?
C00J C00H C00G 120.9(5) . . ?
C00J C00H H00H 119.6 . . ?
C00A C00I H00D 109.1 . . ?
C00A C00I H00E 109.1 . . ?
N00D C00I C00A 112.4(4) . . ?
N00D C00I H00D 109.1 . . ?
N00D C00I H00E 109.1 . . ?
H00D C00I H00E 107.9 . . ?
C00H C00J H00J 120.3 . . ?
C00H C00J C00K 119.5(5) . . ?
C00K C00J H00J 120.3 . . ?
C00F C00K H00K 119.9 . . ?
C00J C00K C00F 120.2(5) . . ?
C00J C00K H00K 119.9 . . ?
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
Cd01 S003 2.7612(10) 3_546 ?
Cd01 S003 2.7612(10) 1_565 ?
Cd01 S004 2.7440(9) . ?
Cd01 S004 2.7441(9) 3_556 ?
Cd01 N008 2.257(3) 3_556 ?
Cd01 N008 2.257(3) . ?
Cd02 S003 2.8632(10) 3_556 ?
Cd02 S004 2.9579(10) 1_565 ?
Cd02 Cl00 2.5389(11) . ?
Cd02 S006 2.6403(11) 1_545 ?
Cd02 N007 2.305(3) . ?
Cd02 N009 2.238(3) . ?
S003 C00B 1.654(3) . ?
S004 C00E 1.659(3) . ?
S006 C00C 1.641(4) . ?
N007 C00E 1.144(4) . ?
N008 C00B 1.149(4) . ?
N009 C00C 1.143(4) . ?
C00A C00F 1.359(6) . ?
C00A C00G 1.384(6) . ?
C00A C00I 1.501(6) . ?
N00D H00A 0.8900 . ?
N00D H00B 0.8900 . ?
N00D H00C 0.8900 . ?
N00D C00I 1.459(5) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.373(7) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.383(7) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.356(8) . ?
C00I H00D 0.9700 . ?
C00I H00E 0.9700 . ?
C00J H00J 0.9300 . ?
C00J C00K 1.362(8) . ?
C00K H00K 0.9300 . ?
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
C00A C00F C00K C00J -0.8(8) . . . . ?
C00A C00G C00H C00J -0.8(8) . . . . ?
C00F C00A C00G C00H 0.6(7) . . . . ?
C00F C00A C00I N00D -113.0(5) . . . . ?
C00G C00A C00F C00K 0.2(7) . . . . ?
C00G C00A C00I N00D 65.8(6) . . . . ?
C00G C00H C00J C00K 0.2(8) . . . . ?
C00H C00J C00K C00F 0.6(9) . . . . ?
C00I C00A C00F C00K 179.0(5) . . . . ?
C00I C00A C00G C00H -178.2(4) . . . . ?
