Formation of cobalt-oxygen intermediates by dioxygen activation at a mononuclear nonheme cobalt(ii) center.
Malik, Deesha D.; Chandra, Anirban; Seo, Mi Sook; Lee, Yong-Min; Farquhar, Erik R.; Mebs, Stefan; Dau, Holger; Ray, Kallol; Nam, Wonwoo; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11889–11898; doi:10.1039/d1dt01996a

data_7707948
_publ_section_title
;
 Formation of cobalt-oxygen intermediates by dioxygen activation at a
 mononuclear nonheme cobalt(ii) center.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11889
_journal_page_last               11898
_journal_paper_doi               10.1039/d1dt01996a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C21 H48 Co N10, 2(C24 H20 B)'
_chemical_formula_sum            'C69 H88 B2 Co N10'
_chemical_formula_weight         1138.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-18 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.831(5)
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_cell_volume                     6214.9(10)
_computing_cell_refinement       'Bruker SMART'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_description       block
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_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^)+(0.0418P)^2^+3.2469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16027
_reflns_number_total             22747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01996a2.cif
_cod_data_source_block           CCDC-2090593
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707948.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707948
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_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              49980
_shelx_hkl_checksum              5759