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_4345566
_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(C8 H20 N)'
_chemical_formula_sum            'C40 H60 Co N2 S4'
_chemical_formula_weight         756.07
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                FNG-XC-011-02
_audit_creation_date             2015-03-11
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.168(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8028(13)
_cell_length_b                   22.440(3)
_cell_length_c                   14.679(2)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.2242
_cell_measurement_theta_min      2.2861
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_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
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_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0693
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            134160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.327
_diffrn_reflns_theta_min         1.659
_diffrn_source                   1\mS
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.94558
_exptl_absorpt_correction_T_min  0.91976
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         16162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0275P)^2^+2.2021P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12162
_reflns_number_total             16162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00097_si_003.cif
_cod_data_source_block           9276
_cod_database_code               4345566
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.934
_shelxl_version_number           2013-2
_shelx_res_checksum              62988
_shelx_hkl_checksum              63556