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_7718963
_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         'C Co I3 N S, I, 3(C H6 N)'
_chemical_formula_sum            'C4 H18 Co I4 N4 S'
_chemical_formula_weight         720.81
_chemical_properties_physical    Air-sensitive,Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-01-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-08-03 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            4
_cell_length_a                   10.4690(9)
_cell_length_b                   11.5048(9)
_cell_length_c                   15.7129(12)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.34
_cell_volume                     1892.5(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.98
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19600
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.764
_diffrn_reflns_theta_max         24.764
_diffrn_reflns_theta_min         2.338
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.524
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1300
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details
;
 Flack x determined using 1079 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+25.1044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                2789
_reflns_number_total             3206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00924c2.cif
_cod_data_source_block           jrn076_a1_a
_cod_depositor_comments
'Adding full bibliography for 7718963--7718964.cif.'
_cod_database_code               7718963
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.806
_shelx_estimated_absorpt_t_min   0.577
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N2(H2A,H2B,H2C), C3(H3D,H3E,H3F), C4(H4D,
 H4E,H4F), C2(H2D,H2E,H2F)
;
_shelx_res_checksum              15632
_shelx_hkl_checksum              98403
_olex2_submission_special_instructions 'No special instructions were received'