Structural design principles for hybrid cadmium thiocyanate-halides containing bulky organic cations.
Milder, Alexander; Woodward, Patrick M.; Dalton transactions (Cambridge, England : 2003)  (2026) –; doi:10.1039/d6dt00207b

data_7720853
_publ_section_title
;
 Structural design principles for hybrid cadmium thiocyanate-halides
 containing bulky organic cations.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6441
_journal_page_last               6452
_journal_paper_doi               10.1039/d6dt00207b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C2 Cd Cl N2 S2, C5 H14 N'
_chemical_formula_sum            'C7 H14 Cd Cl N3 S2'
_chemical_formula_weight         352.18
_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                79.4470(10)
_cell_angle_beta                 78.1680(10)
_cell_angle_gamma                79.1370(10)
_cell_formula_units_Z            2
_cell_length_a                   5.8644(2)
_cell_length_b                   9.7409(4)
_cell_length_c                   12.1164(5)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.350
_cell_measurement_theta_min      3.595
_cell_volume                     657.74(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      100
_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 0.975
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f 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  0.0271
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31508
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         3.475
_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    2.150
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0662 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.6393.
The \l/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    1.778
_exptl_crystal_description       plank
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+0.2530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3025
_reflns_number_total             3219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00207b2.cif
_cod_data_source_block           IPACd(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 

 Adding full bibliography for 7720852--7720858.cif.
;
_cod_database_code               7720853
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.814
_shelx_estimated_absorpt_t_min   0.565
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00A-C00D \\sim C00A-C1
 with sigma of 0.02
 C00D-C00E \\sim C1-C00E
 with sigma of 0.02
 C00B-C00E \\sim C00B-C00F
 with sigma of 0.02
 C00C-C00E \\sim C00C-C00F
 with sigma of 0.02
 C00D-C00E \\sim C00D-C00F
 with sigma of 0.02
 C00E-C1 \\sim C00F-C1
 with sigma of 0.02
 C00B-C00E \\sim C2-C00E
 with sigma of 0.02
 C00B-C00F \\sim C2-C00F
 with sigma of 0.02
 C00C-C00E \\sim C3-C00E
 with sigma of 0.02
 C00C-C00F \\sim C3-C00F
 with sigma of 0.02
3. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(1)
 Sof(C00D)=Sof(H00L)=Sof(H00M)=FVAR(1)
 Sof(C00F)=Sof(H00O)=1-FVAR(2)
 Sof(C00E)=Sof(H00N)=FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(3)
 Sof(C00B)=Sof(H00F)=Sof(H00G)=Sof(H00H)=FVAR(3)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(4)
 Sof(C00C)=Sof(H00I)=Sof(H00J)=Sof(H00K)=FVAR(4)
4.a Ternary CH refined with riding coordinates:
 C00E(H00N), C00F(H00O)
4.b Secondary CH2 refined with riding coordinates:
 C00A(H00D,H00E), C00D(H00L,H00M), C1(H1A,H1B)
4.c Idealised Me refined as rotating group:
 N008(H00A,H00B,H00C), C00B(H00F,H00G,H00H), C00C(H00I,H00J,H00K), C2(H2A,H2B,
 H2C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              67835
_olex2_submission_special_instructions 'No special instructions were received'