#------------------------------------------------------------------------------
#$Date: 2026-04-09 00:48:55 +0200 (Thu 09 de Apr de 2026) $
#$Revision: 305486 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720854.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_7720854
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         'Br C2 Cd N2 S2, C5 H12 N'
_chemical_formula_sum            'C7 H12 Br Cd N3 S2'
_chemical_formula_weight         394.63
_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             2025-05-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-05-27 deposited with the CCDC.	2026-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.211(4)
_cell_angle_beta                 103.298(4)
_cell_angle_gamma                98.195(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9164(6)
_cell_length_b                   9.8218(12)
_cell_length_c                   11.8747(15)
_cell_measurement_reflns_used    2463
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      3.06
_cell_volume                     651.22(13)
_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      273.15
_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 0.998
_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  0.1278
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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            39452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         3.058
_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    5.034
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0648
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.6736.
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    2.013
_exptl_crystal_description       needle
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+0.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2044
_reflns_number_total             3249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00207b2.cif
_cod_data_source_block           CPACdSCN2Br
_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               7720854
_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.a Ternary CH refined with riding coordinates:
 C10(H10)
1.b Secondary CH2 refined with riding coordinates:
 C00B(H00D,H00E), C00C(H00F,H00G), C12(H12A,H12B), C11(H11A,H11B)
1.c Idealised Me refined as rotating group:
 N008(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 0.73248(7) 0.18052(5) 0.62974(4) 0.04474(14) Uani 1 1 d . . . . .
Br1 Br 0.74852(10) 0.45528(7) 0.63143(6) 0.0601(2) Uani 1 1 d . . . . .
S003 S 1.3506(2) 0.11408(15) 0.41243(13) 0.0432(4) Uani 1 1 d . . . . .
S004 S 0.0670(2) 0.1936(2) 0.82272(14) 0.0616(5) Uani 1 1 d . . . . .
N005 N 0.9601(7) 0.1728(5) 0.4947(4) 0.0481(12) Uani 1 1 d . . . . .
C006 C 1.1217(9) 0.1489(5) 0.4619(5) 0.0374(12) Uani 1 1 d . . . . .
N007 N 0.4443(7) 0.1610(6) 0.7248(4) 0.0552(14) Uani 1 1 d . . . . .
N008 N 0.3061(8) 0.6169(6) 0.6730(4) 0.0618(14) Uani 1 1 d . . . . .
H00A H 0.310631 0.674293 0.622303 0.074 Uiso 1 1 calc R U . . .
H00B H 0.156366 0.581814 0.668490 0.074 Uiso 1 1 calc R U . . .
H00C H 0.380793 0.547177 0.655139 0.074 Uiso 1 1 calc R U . . .
C009 C 0.2868(8) 0.1740(6) 0.7627(5) 0.0405(13) Uani 1 1 d . . . . .
C10 C 0.4246(12) 0.6966(7) 0.7955(6) 0.0647(18) Uani 1 1 d . . . . .
H10 H 0.590775 0.733962 0.802030 0.078 Uiso 1 1 calc R U . . .
C00B C 0.4066(13) 0.6060(8) 0.8843(6) 0.075(2) Uani 1 1 d . . . . .
H00D H 0.354559 0.508073 0.845464 0.090 Uiso 1 1 calc R U . . .
H00E H 0.558659 0.616333 0.940460 0.090 Uiso 1 1 calc R U . . .
C00C C 0.2312(16) 0.6543(10) 0.9449(7) 0.098(3) Uani 1 1 d . . . . .
H00F H 0.076978 0.594566 0.911204 0.118 Uiso 1 1 calc R U . A 1
H00G H 0.279551 0.653457 1.028558 0.118 Uiso 1 1 calc R U . A 1
C12 C 0.298(2) 0.8146(9) 0.8263(8) 0.120(4) Uani 1 1 d . . . . .
H12A H 0.403411 0.904411 0.841280 0.144 Uiso 1 1 calc R U . B 1
H12B H 0.162706 0.812660 0.761483 0.144 Uiso 1 1 calc R U . B 1
C11 C 0.225(2) 0.7963(12) 0.9262(11) 0.163(5) Uani 1 1 d . . . C 1
H11A H 0.065182 0.814095 0.917344 0.196 Uiso 1 1 calc R U . C 1
H11B H 0.327389 0.862789 0.994339 0.196 Uiso 1 1 calc R U . C 1
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'
Br Br -0.2901 2.4595 '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'
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
Br1 Cd01 S003 169.11(4) . 2_756 ?
Br1 Cd01 S003 89.75(3) . 1_455 ?
S003 Cd01 S003 79.37(5) 2_756 1_455 ?
S004 Cd01 Br1 100.05(5) 1_655 . ?
S004 Cd01 S003 90.83(5) 1_655 2_756 ?
S004 Cd01 S003 170.20(5) 1_655 1_455 ?
N005 Cd01 Br1 89.12(12) . . ?
N005 Cd01 S003 81.40(12) . 1_455 ?
N005 Cd01 S003 88.81(12) . 2_756 ?
N005 Cd01 S004 98.88(12) . 1_655 ?
N007 Cd01 Br1 94.76(14) . . ?
N007 Cd01 S003 85.02(14) . 2_756 ?
N007 Cd01 S003 86.01(12) . 1_455 ?
N007 Cd01 S004 92.86(12) . 1_655 ?
N007 Cd01 N005 166.81(16) . . ?
Cd01 S003 Cd01 100.63(4) 2_756 1_655 ?
C006 S003 Cd01 101.72(19) . 2_756 ?
C006 S003 Cd01 102.06(19) . 1_655 ?
C009 S004 Cd01 98.93(19) . 1_455 ?
C006 N005 Cd01 153.6(4) . . ?
N005 C006 S003 179.0(5) . . ?
C009 N007 Cd01 165.8(5) . . ?
H00A N008 H00B 109.5 . . ?
H00A N008 H00C 109.5 . . ?
H00B N008 H00C 109.5 . . ?
C10 N008 H00A 109.5 . . ?
C10 N008 H00B 109.5 . . ?
C10 N008 H00C 109.5 . . ?
N007 C009 S004 177.7(5) . . ?
N008 C10 H10 110.2 . . ?
N008 C10 C00B 111.1(6) . . ?
N008 C10 C12 109.6(6) . . ?
C00B C10 H10 110.2 . . ?
C00B C10 C12 105.3(6) . . ?
C12 C10 H10 110.2 . . ?
C10 C00B H00D 110.5 . . ?
C10 C00B H00E 110.5 . . ?
H00D C00B H00E 108.7 . . ?
C00C C00B C10 106.1(6) . . ?
C00C C00B H00D 110.5 . . ?
C00C C00B H00E 110.5 . . ?
C00B C00C H00F 110.7 . . ?
C00B C00C H00G 110.7 . . ?
H00F C00C H00G 108.8 . . ?
C11 C00C C00B 105.1(7) . . ?
C11 C00C H00F 110.7 . . ?
C11 C00C H00G 110.7 . . ?
C10 C12 H12A 110.2 . . ?
C10 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C11 C12 C10 107.7(7) . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
C00C C11 H11A 109.6 . . ?
C00C C11 H11B 109.6 . . ?
C12 C11 C00C 110.3(8) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
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 Br1 2.6835(8) . ?
Cd01 S003 2.8075(16) 2_756 ?
Cd01 S003 2.9237(15) 1_455 ?
Cd01 S004 2.6329(16) 1_655 ?
Cd01 N005 2.319(4) . ?
Cd01 N007 2.253(4) . ?
S003 C006 1.652(5) . ?
S004 C009 1.640(5) . ?
N005 C006 1.152(6) . ?
N007 C009 1.138(6) . ?
N008 H00A 0.8900 . ?
N008 H00B 0.8900 . ?
N008 H00C 0.8900 . ?
N008 C10 1.493(8) . ?
C10 H10 0.9800 . ?
C10 C00B 1.496(9) . ?
C10 C12 1.509(9) . ?
C00B H00D 0.9700 . ?
C00B H00E 0.9700 . ?
C00B C00C 1.481(9) . ?
C00C H00F 0.9700 . ?
C00C H00G 0.9700 . ?
C00C C11 1.451(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.382(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 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
N008 C10 C00B C00C -106.7(7) . . . . ?
N008 C10 C12 C11 122.1(10) . . . . ?
C10 C00B C00C C11 -21.5(10) . . . . ?
C10 C12 C11 C00C -16.7(15) . . . . ?
C00B C10 C12 C11 2.5(12) . . . . ?
C00B C00C C11 C12 24.2(14) . . . . ?
C12 C10 C00B C00C 12.0(9) . . . . ?
