Synthesis, crystal growth, and optical and magnetic properties of three bimetallic thiocyanates TBi(SCN)<sub>5</sub> (T = Mn, Cd) and FeBi(SCN)<sub>6</sub>.
Rich, David; Rai, Khusbu; Upreti, Dinesh; Hu, Jin; Wang, Fei; Wang, Jian; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3909–3916; doi:10.1039/d5dt02869h

data_7720162
_publ_section_title
;
 Synthesis, crystal growth, and optical and magnetic properties of three
 bimetallic thiocyanates TBi(SCN)<sub>5</sub> (T = Mn, Cd) and
 FeBi(SCN)<sub>6</sub>.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3909
_journal_page_last               3916
_journal_paper_doi               10.1039/d5dt02869h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Bi C5 Cd N5 S5'
_chemical_formula_sum            'C5 Bi Cd N5 S5'
_chemical_formula_weight         611.78
_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_primary     dual
_audit_creation_date             2026-01-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-07 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                73.312(6)
_cell_angle_beta                 67.963(6)
_cell_angle_gamma                87.879(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1528(5)
_cell_length_b                   9.4088(7)
_cell_length_c                   10.9513(8)
_cell_measurement_reflns_used    3682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.9570
_cell_measurement_theta_min      2.0930
_cell_volume                     743.51(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -26.00  49.00   0.50   12.00    --   20.00  54.00 -40.02  150
  2  \w     69.00 108.00   0.50   12.00    --   20.00  54.00 -40.02   78
  3  \w    -73.00 -19.00   0.50   12.00    --   20.00  54.00  62.92  108
  4  \w      2.00 110.00   0.50   12.00    --   20.00  54.00  62.92  216
  5  \w    -73.00 108.00   0.50   12.00    --   20.00  54.00 120.00  362
  6  \w    -60.00  49.00   0.50   12.00    --   20.00  54.00   0.00  218
  7  \w     63.00 108.00   0.50   12.00    --   20.00  54.00   0.00   90
  8  \w    -71.00 -38.00   0.50   12.00    --   20.00  54.00 -90.00   66
  9  \w    -30.00  49.00   0.50   12.00    --   20.00  54.00 -90.00  158
 10  \w     69.00 110.00   0.50   12.00    --   20.00  54.00 -90.00   82
 11  \w    -55.00 -29.00   0.50   12.00    --   20.00  54.00  30.00   52
 12  \w     -3.00  50.00   0.50   12.00    --   20.00  54.00  30.00  106
 13  \w     85.00 110.00   0.50   12.00    --   20.00  54.00  30.00   50
 14  \w    -48.00 -23.00   0.50   12.00    --   20.00  54.00  90.00   50
 15  \w    -20.00   6.00   0.50   12.00    --   20.00  54.00  90.00   52
 16  \w     85.00 110.00   0.50   12.00    --   20.00  54.00  90.00   50
 17  \w    -68.00 -18.00   0.50   12.00    --   20.00  54.00 -60.00  100
 18  \w     30.00  58.00   0.50   12.00    --   20.00  54.00 -60.00   56
 19  \w     62.00 109.00   0.50   12.00    --   20.00  54.00 -60.00   94
 20  \w    -72.00 -40.00   0.50   12.00    --   20.00  54.00-120.00   64
 21  \w    -30.00 110.00   0.50   12.00    --   20.00  54.00-120.00  280
 22  \w    -70.00 109.00   0.50   12.00    --   20.00  54.00-174.13  358
 23  \w    -33.00  -8.00   0.50   12.00    --   20.00  54.00 162.35   50
 24  \w      4.00  43.00   0.50   12.00    --   20.00  54.00 162.35   78
 25  \w     83.00 108.00   0.50   12.00    --   20.00  54.00 162.35   50
 26  \w    -56.00 -31.00   0.50   12.00    --   20.00  54.00 -40.02   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125247000
_diffrn_orient_matrix_UB_12      -0.0369973000
_diffrn_orient_matrix_UB_13      0.0695044000
_diffrn_orient_matrix_UB_21      0.0928695000
_diffrn_orient_matrix_UB_22      0.0082165000
_diffrn_orient_matrix_UB_23      -0.0174240000
_diffrn_orient_matrix_UB_31      -0.0091582000
_diffrn_orient_matrix_UB_32      0.0692619000
_diffrn_orient_matrix_UB_33      0.0146024000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16523
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0456
_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/[\s^2^(Fo^2^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2205
_reflns_number_total             3020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02869h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7720161--7720162.cif.'
_cod_database_code               7720162
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         BiCd(SCN)5
_olex2_refinement_description
;
;
_shelx_res_checksum              16485
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.880