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_7720161
_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 Mn N5 S5'
_chemical_formula_sum            'C5 Bi Mn N5 S5'
_chemical_formula_weight         554.32
_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                72.752(6)
_cell_angle_beta                 68.422(6)
_cell_angle_gamma                87.908(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0498(5)
_cell_length_b                   9.2749(5)
_cell_length_c                   10.7779(8)
_cell_measurement_reflns_used    4153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2040
_cell_measurement_theta_min      2.1640
_cell_volume                     712.26(9)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.944
_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    -72.00  -9.00   0.50    6.00    --   20.00  54.00 -90.00  126
  2  \w     26.00 109.00   0.50    6.00    --   20.00  54.00 -90.00  166
  3  \w    -71.00 -41.00   0.50    6.00    --   20.00  54.00-180.00   60
  4  \w      3.00  46.00   0.50    6.00    --   20.00  54.00-180.00   86
  5  \w     85.00 110.00   0.50    6.00    --   20.00  54.00-180.00   50
  6  \w    -29.00  46.00   0.50    6.00    --   20.00  54.00 -30.00  150
  7  \w     69.00  94.00   0.50    6.00    --   20.00  54.00 -30.00   50
  8  \w    -73.00  92.00   0.50    6.00    --   20.00  54.00 120.00  330
  9  \w    -60.00  63.00   0.50    6.00    --   20.00  54.00-150.00  246
 10  \w     74.00 100.00   0.50    6.00    --   20.00  54.00-150.00   52
 11  \w    -72.00 -15.00   0.50    6.00    --   20.00  54.00   0.00  114
 12  \w     -9.00  19.00   0.50    6.00    --   20.00  54.00   0.00   56
 13  \w     79.00 104.00   0.50    6.00    --   20.00  54.00   0.00   50
 14  \w    -24.00   7.00   0.50    6.00    --   20.00  54.00 -60.00   62
 15  \w    -67.00  63.00   0.50    6.00    --   20.00  54.00  57.79  260
;
_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      -0.0652341000
_diffrn_orient_matrix_UB_12      0.0535219000
_diffrn_orient_matrix_UB_13      0.0084867000
_diffrn_orient_matrix_UB_21      -0.0281478000
_diffrn_orient_matrix_UB_22      -0.0177635000
_diffrn_orient_matrix_UB_23      -0.0492365000
_diffrn_orient_matrix_UB_31      -0.0631738000
_diffrn_orient_matrix_UB_32      -0.0572288000
_diffrn_orient_matrix_UB_33      0.0549958000
_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  0.0463
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            11871
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_min         2.133
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (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    2.585
_exptl_crystal_description       needle
_exptl_crystal_F_000             506
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.00065(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0193P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3249
_reflns_number_total             4133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02869h2.cif
_cod_data_source_block           jian
_cod_depositor_comments
'Adding full bibliography for 7720161--7720162.cif.'
_cod_database_code               7720161
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         BiMn(SCN)5
_olex2_refinement_description
;
;
_shelx_res_checksum              75445
_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 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.695