Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4](2-) Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations.
Suturina, Elizaveta A.; Nehrkorn, Joscha; Zadrozny, Joseph M.; Liu, Junjie; Atanasov, Mihail; Weyhermüller, Thomas; Maganas, Dimitrios; Hill, Stephen; Schnegg, Alexander; Bill, Eckhard; Long, Jeffrey R.; Neese, Frank; Inorganic chemistry 56 (2017) 3102–3118; doi:10.1021/acs.inorgchem.7b00097

data_4345253
_publ_section_title
;
 Magneto-Structural Correlations in Pseudotetrahedral Forms of the
 [Co(SPh)4](2-) Complex Probed by Magnetometry, MCD Spectroscopy, Advanced
 EPR Techniques, and ab Initio Electronic Structure Calculations.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3102
_journal_page_last               3118
_journal_paper_doi               10.1021/acs.inorgchem.7b00097
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C24 H20 Co S4, 2(C24 H20 P)'
_chemical_formula_sum            'C72 H60 Co P2 S4'
_chemical_formula_weight         1174.31
_chemical_name_common            (Ph4P)2[Cp(SPh)4]
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.378
_cell_length_b                   13.673
_cell_length_c                   24.615
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.52
_cell_volume                     5848.755
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74390
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.114
_refine_diff_density_max         2.752
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         10497
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+10.1647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                9854
_reflns_number_total             10497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00097_si_002.cif
_cod_data_source_block           jz142
_cod_depositor_comments          'Adding full bibliography for 4345253.cif.'
_cod_original_cell_volume        5848.8
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4345253