#------------------------------------------------------------------------------
#$Date: 2026-04-09 00:48:55 +0200 (Thu 09 de Apr de 2026) $
#$Revision: 305486 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720856.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_7720856
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         'C2 Cd Cl N2 S2, C5 H12 N'
_chemical_formula_sum            'C7 H12 Cd Cl N3 S2'
_chemical_formula_weight         350.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-06
_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                113.822(2)
_cell_angle_beta                 99.670(2)
_cell_angle_gamma                90.293(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9082(4)
_cell_length_b                   10.2084(8)
_cell_length_c                   11.4671(8)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.877
_cell_measurement_theta_min      3.510
_cell_volume                     621.66(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0835
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35761
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_min         3.500
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  0.0961
_exptl_absorpt_correction_T_min  0.0687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0683 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.7149.
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    1.871
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0259P)²+0.3863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2308
_reflns_number_total             3107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00207b2.cif
_cod_data_source_block           CPACd(SCN)2Cl
_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               7720856
_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 Ternary CH refined with riding coordinates:
 C00A(H00d)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00e,H00f), C00C(H00g,H00h), C00D(H00i,H00j), C00E(H00k,H00l)
2.c Idealised Me refined as rotating group:
 N009(H00a,H00b,H00c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.31901(5) 0.45069(3) 0.31188(3) 0.04229(11) Uani 1 1 d . . . . .
S002 S -0.36562(16) 0.66895(11) 0.50285(10) 0.0410(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30361(18) 0.57169(13) 0.15225(11) 0.0532(3) Uani 1 1 d . . . . .
S004 S 1.02383(17) 0.22745(13) 0.15098(11) 0.0531(3) Uani 1 1 d . . . . .
N005 N 0.0433(5) 0.5915(4) 0.4080(3) 0.0449(8) Uani 1 1 d . . . . .
N006 N 0.6184(6) 0.3268(4) 0.2364(4) 0.0556(10) Uani 1 1 d . . . . .
C007 C -0.1240(6) 0.6220(4) 0.4472(4) 0.0353(8) Uani 1 1 d . . . . .
C008 C 0.7856(6) 0.2890(4) 0.2020(4) 0.0394(9) Uani 1 1 d . . . . .
N009 N 0.8018(6) 0.6860(4) 0.1367(4) 0.0682(12) Uani 1 1 d . . . . .
H00A H 0.772356 0.638882 0.050723 0.082 Uiso 1 1 calc R U . . .
H00B H 0.684351 0.668240 0.169080 0.082 Uiso 1 1 calc R U . . .
H00C H 0.929482 0.656938 0.169141 0.082 Uiso 1 1 calc R U . . .
C00A C 0.8341(7) 0.8425(5) 0.1720(4) 0.0544(11) Uani 1 1 d . . . . .
H00D H 0.961062 0.862836 0.135130 0.065 Uiso 1 1 calc R U . . .
C00B C 0.8822(9) 0.9250(6) 0.3176(4) 0.0710(14) Uani 1 1 d . . . . .
H00E H 0.915108 0.859922 0.359605 0.085 Uiso 1 1 calc R U . . .
H00F H 1.014156 0.994252 0.344046 0.085 Uiso 1 1 calc R U . . .
C00C C 0.6151(9) 0.8961(6) 0.1240(5) 0.0759(16) Uani 1 1 d . . . . .
H00G H 0.649632 0.964179 0.088766 0.091 Uiso 1 1 calc R U . . .
H00H H 0.513786 0.816834 0.057130 0.091 Uiso 1 1 calc R U . . .
C00D C 0.5062(9) 0.9667(7) 0.2397(7) 0.092(2) Uani 1 1 d . . . . .
H00I H 0.445188 1.055226 0.240963 0.110 Uiso 1 1 calc R U . . .
H00J H 0.380881 0.903834 0.237960 0.110 Uiso 1 1 calc R U . . .
C00E C 0.6832(13) 0.9965(10) 0.3528(6) 0.140(4) Uani 1 1 d . . . . .
H00K H 0.723554 1.099205 0.396966 0.168 Uiso 1 1 calc R U . . .
H00L H 0.624583 0.965156 0.412219 0.168 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
S002 Cd01 S002 83.81(3) 1_655 2_566 ?
Cl1 Cd01 S002 92.18(3) . 1_655 ?
Cl1 Cd01 S002 175.82(4) . 2_566 ?
Cl1 Cd01 S004 94.98(4) . 1_455 ?
S004 Cd01 S002 89.02(4) 1_455 2_566 ?
S004 Cd01 S002 172.83(4) 1_455 1_655 ?
N005 Cd01 S002 90.30(9) . 2_566 ?
N005 Cd01 S002 84.87(9) . 1_655 ?
N005 Cd01 Cl1 90.52(9) . . ?
N005 Cd01 S004 95.34(9) . 1_455 ?
N006 Cd01 S002 87.55(10) . 2_566 ?
N006 Cd01 S002 89.16(9) . 1_655 ?
N006 Cd01 Cl1 91.22(10) . . ?
N006 Cd01 S004 90.39(9) . 1_455 ?
N006 Cd01 N005 173.85(12) . . ?
Cd01 S002 Cd01 96.19(3) 1_455 2_566 ?
C007 S002 Cd01 99.24(13) . 2_566 ?
C007 S002 Cd01 100.60(14) . 1_455 ?
C008 S004 Cd01 98.84(14) . 1_655 ?
C007 N005 Cd01 159.5(3) . . ?
C008 N006 Cd01 167.2(4) . . ?
N005 C007 S002 178.8(4) . . ?
N006 C008 S004 177.6(4) . . ?
H00A N009 H00B 109.5 . . ?
H00A N009 H00C 109.5 . . ?
H00B N009 H00C 109.5 . . ?
C00A N009 H00A 109.5 . . ?
C00A N009 H00B 109.5 . . ?
C00A N009 H00C 109.5 . . ?
N009 C00A H00D 110.1 . . ?
N009 C00A C00B 110.5(4) . . ?
N009 C00A C00C 110.5(4) . . ?
C00B C00A H00D 110.1 . . ?
C00B C00A C00C 105.6(4) . . ?
C00C C00A H00D 110.1 . . ?
C00A C00B H00E 110.2 . . ?
C00A C00B H00F 110.2 . . ?
H00E C00B H00F 108.5 . . ?
C00E C00B C00A 107.4(5) . . ?
C00E C00B H00E 110.2 . . ?
C00E C00B H00F 110.2 . . ?
C00A C00C H00G 110.7 . . ?
C00A C00C H00H 110.7 . . ?
H00G C00C H00H 108.8 . . ?
C00D C00C C00A 105.5(4) . . ?
C00D C00C H00G 110.7 . . ?
C00D C00C H00H 110.7 . . ?
C00C C00D H00I 110.3 . . ?
C00C C00D H00J 110.3 . . ?
H00I C00D H00J 108.6 . . ?
C00E C00D C00C 107.1(5) . . ?
C00E C00D H00I 110.3 . . ?
C00E C00D H00J 110.3 . . ?
C00B C00E C00D 110.9(5) . . ?
C00B C00E H00K 109.4 . . ?
C00B C00E H00L 109.4 . . ?
C00D C00E H00K 109.4 . . ?
C00D C00E H00L 109.4 . . ?
H00K C00E H00L 108.0 . . ?
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 S002 2.8066(11) 1_655 ?
Cd01 S002 2.8256(11) 2_566 ?
Cd01 Cl1 2.5799(11) . ?
Cd01 S004 2.6686(12) 1_455 ?
Cd01 N005 2.298(3) . ?
Cd01 N006 2.265(3) . ?
S002 C007 1.656(4) . ?
S004 C008 1.646(4) . ?
N005 C007 1.147(4) . ?
N006 C008 1.137(4) . ?
N009 H00A 0.8900 . ?
N009 H00B 0.8900 . ?
N009 H00C 0.8900 . ?
N009 C00A 1.484(6) . ?
C00A H00D 0.9800 . ?
C00A C00B 1.510(6) . ?
C00A C00C 1.512(7) . ?
C00B H00E 0.9700 . ?
C00B H00F 0.9700 . ?
C00B C00E 1.417(7) . ?
C00C H00G 0.9700 . ?
C00C H00H 0.9700 . ?
C00C C00D 1.487(7) . ?
C00D H00I 0.9700 . ?
C00D H00J 0.9700 . ?
C00D C00E 1.446(8) . ?
C00E H00K 0.9700 . ?
C00E H00L 0.9700 . ?
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
N009 C00A C00B C00E -108.0(6) . . . . ?
N009 C00A C00C C00D 101.3(5) . . . . ?
C00A C00B C00E C00D -0.1(9) . . . . ?
C00A C00C C00D C00E 18.4(7) . . . . ?
C00B C00A C00C C00D -18.2(6) . . . . ?
C00C C00A C00B C00E 11.5(7) . . . . ?
C00C C00D C00E C00B -11.7(9) . . . . ?
