Ligand and Metal Based Multielectron Redox Chemistry of Cobalt Supported by Tetradentate Schiff Bases.
Andrez, Julie; Guidal, Valentin; Scopelliti, Rosario; Pécaut, Jacques; Gambarelli, Serge; Mazzanti, Marinella; Journal of the American Chemical Society 139 (2017) 8628–8638; doi:10.1021/jacs.7b03604

data_4126325
_publ_section_title
;
 Ligand and Metal Based Multielectron Redox Chemistry of Cobalt Supported
 by Tetradentate Schiff Bases.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8628
_journal_page_last               8638
_journal_paper_doi               10.1021/jacs.7b03604
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C90 H102 Co3 N6 Na6 O18, 2(C6 H14) [+ solvent]'
_chemical_formula_sum            'C102 H130 Co3 N6 Na6 O18'
_chemical_formula_weight         2042.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-19 # Formatted by publCIF

;
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_cell_angle_gamma                90
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_cell_length_c                   18.979(4)
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_cell_measurement_theta_min      3
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+162.7547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5289
_reflns_number_total             9452
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        10271(3)
_cod_database_code               4126325
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              66255
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