Cleaner and stronger: how 8-quinolinolate facilitates formation of Co(III)-thiolate from Co(II)-disulfide complexes.
Marvelous, Christian; de Azevedo Santos, Lucas; Siegler, Maxime A.; Fonseca Guerra, Célia; Bouwman, Elisabeth; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt02106d

data_7710784
_publ_section_title
;
 Cleaner and stronger: how 8-quinolinolate facilitates formation of
 Co(III)-thiolate from Co(II)-disulfide complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02106d
_journal_year                    2022
_chemical_formula_moiety
'C50 H51 Ag Co2 N9 O2 S2, 3(F6 Sb), 0.969(C2 H3 N)'
_chemical_formula_sum            'C51.94 H53.91 Ag Co2 F18 N9.97 O2 S2 Sb3'
_chemical_formula_weight         1846.88
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.171(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7072(5)
_cell_length_b                   27.0793(6)
_cell_length_c                   19.3101(6)
_cell_measurement_reflns_used    20740
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.6020
_cell_measurement_theta_min      2.7040
_cell_volume                     7606.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.055
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             3597
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1385
_refine_ls_number_reflns         21893
_refine_ls_number_restraints     2501
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0715
_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^)+(0.1368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14227
_reflns_number_total             21893
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.9450\% 
around [0.00 -0.00 1.00] (reciprocal) or [0.42 -0.00 0.91] (direct)
;
_cod_data_source_file            d2dt02106d2.cif
_cod_data_source_block           2S_mu_Ag_2S_SbF6_3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710784
_shelx_shelxl_version_number     2018/3
_oxdiff_twin_integration_method  simultaneous
_oxdiff_exptl_absorpt_empirical_full_min 0.277
_oxdiff_exptl_absorpt_empirical_full_max 1.926
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
_shelx_res_checksum              76737
_shelx_fab_checksum              20092