Electronically-Coupled Redox Centers in Trimetallic Cobalt Complexes
Intrator, Jeremy A.; Orchanian, Nicholas M.; Clough, Andrew J.; Haiges, Ralf; Marinescu, Smaranda C.; Dalton Transactions  (2022) –; doi:10.1039/D1DT03404A

data_7709736
_publ_section_title
;
 Electronically-Coupled Redox Centers in Trimetallic Cobalt Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03404A
_journal_year                    2022
_chemical_formula_moiety
'(C141 H123 Co3 P9 S6), 3(B F4), 2.5(C4 H10 O), 3(C2 H3 N), 4(C2 H3 N)'
_chemical_formula_sum            'C165 H169 B3 Co3 F12 N7 O2.5 P9 S6'
_chemical_formula_weight         3198.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-09 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                62.702(4)
_cell_angle_beta                 87.142(5)
_cell_angle_gamma                71.516(5)
_cell_formula_units_Z            2
_cell_length_a                   20.285(3)
_cell_length_b                   21.478(3)
_cell_length_c                   21.698(3)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2833
_cell_measurement_theta_min      2.1758
_cell_volume                     7916(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2018.1-0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Ortep-3 2014.1'
_computing_publication_material  'APEX3 v2018.1-0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       w/p-scans
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            151187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.131
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       rod
_exptl_crystal_F_000             3150
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1718
_refine_ls_number_reflns         27919
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+100.4567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17798
_reflns_number_total             27919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03404a2.cif
_cod_data_source_block           Jeremy111318
_cod_original_cell_volume        7915.7(19)
_cod_original_formula_sum        'C165 H169 B3 Co3 F12 N7 O2.50 P9 S6'
_cod_database_code               7709736
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              14318
_shelx_hkl_checksum              41211
_shelx_fab_checksum              28446