Effects of the anion exchange between I<sup>-</sup> and NCS<sup>-</sup> coordinated to Co<sup>2+</sup>-centered tetrahedra in the organic-inorganic hybrid halides.
Ohmi, Takuya; Ito, Ryuju; Nikolaev, Sergey A.; Fujii, Kotaro; Oswald, Iain W. H.; Matsushima, Koki; Nakamura, Yuiga; Neilson, James R.; Yashima, Masatomo; Azuma, Masaki; Yamamoto, Takafumi; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10773–10780; doi:10.1039/d5dt00924c

data_7718964
_publ_section_title
;
 Effects of the anion exchange between I<sup>-</sup> and NCS<sup>-</sup>
 coordinated to Co<sup>2+</sup>-centered tetrahedra in the
 organic-inorganic hybrid halides.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10773
_journal_page_last               10780
_journal_paper_doi               10.1039/d5dt00924c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '12(C0.667 Co0.167 N0.667 S0.667)'
_chemical_formula_sum            'C8 Co2 N8 S8'
_chemical_formula_weight         582.538
_chemical_name_common            'Methylammonium cobalt thiocyanate'
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_Int_Tables_number      217
_audit_creation_date             2025-06-05
_audit_creation_method
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_audit_update_record
;
2025-06-05 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.6359(1)
_cell_length_b                   9.6359(1)
_cell_length_c                   9.6359(1)
_cell_measurement_reflns_used    5920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.4310
_cell_measurement_theta_min      1.7270
_cell_volume                     894.699(16)
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.5-ac7-014 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9932
_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      0.00 180.00   0.50    0.50    --    0.00  45.00   0.00  360
  2  \w      0.00 180.00   0.50    0.50    --    0.00  45.00 -90.00  360
  3  \w      0.00 180.00   0.50    0.50    --    0.00  45.00-180.00  360
  4  \w      0.00 180.00   0.50    0.50    --    0.00  45.00-270.00  360
;
_diffrn_measurement_device_type  SPring-8/BL02B1
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0244417000
_diffrn_orient_matrix_UB_12      0.0170660000
_diffrn_orient_matrix_UB_13      -0.0308794000
_diffrn_orient_matrix_UB_21      -0.0325470000
_diffrn_orient_matrix_UB_22      -0.0033813000
_diffrn_orient_matrix_UB_23      -0.0276373000
_diffrn_orient_matrix_UB_31      -0.0134532000
_diffrn_orient_matrix_UB_32      0.0392097000
_diffrn_orient_matrix_UB_33      0.0110110000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4132
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9932
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22921
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9827
_diffrn_reflns_theta_full        14.3545
_diffrn_reflns_theta_max         21.42
_diffrn_reflns_theta_min         1.74
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             286.556
_exptl_crystal_preparation
'The crystal was obtained by volatilizing stoichiometric ratios of MA(SCN) and Co(SCN)2 dissolved in 2ME.'
_exptl_crystal_recrystallization_method 'Solvent evaporation method'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
TITL 7ltcoscn2me__autored_b.res in I-43m
CELL    9.6359    9.6359    9.6359     90.00     90.00     90.00
SPGR I-43m
C101 0.500 0.500 0.000 !       4.11 eA-3
Q102 0.465 0.465 0.465 !       1.79 eA-3
Q103 0.036 0.036 0.036 !       1.77 eA-3
Q104 0.747 0.253 0.253 !       1.34 eA-3
Q105 0.595 0.592 0.408 !       0.77 eA-3
Q106 0.214 0.230 0.206 !       0.77 eA-3
Q107 0.635 0.646 0.354 !       0.56 eA-3
Q108 0.789 0.211 0.211 !       0.53 eA-3
;
_refine_diff_density_max         0.5372
_refine_diff_density_min         -0.4844
_refine_diff_density_rms         0.0876
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_d_res_high            0.5658
_refine_ls_d_res_low             6.8136
_refine_ls_goodness_of_fit_ref   0.9596
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     14
_refine_ls_number_reflns         510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9596
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0970P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.969
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                419
_reflns_number_total             510
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt00924c2.cif
_cod_data_source_block           MA2CoSCN4_sq
_cod_depositor_comments
'Adding full bibliography for 7718963--7718964.cif.'
_cod_original_sg_symbol_Hall     ' I -4 2 3'
_cod_database_code               7718964
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.557
_oxdiff_exptl_absorpt_empirical_full_max 2.665
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_mounting_method
'A crystal sample was coated with Fluorolube(R) oil and mounted on the MiTeGen(R) MicroMount with an aperture of 0.05 mm.'
_olex2_refinement_description
;
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'