Reduction of dioxygen to water by a Co(N<sub>2</sub>O<sub>2</sub>) complex with a 2,2'-bipyridine backbone.
Nichols, Asa W.; Kuehner, Joseph S.; Huffman, Brittany L.; Miedaner, Peter R.; Dickie, Diane A.; Machan, Charles W.; Chemical communications (Cambridge, England) 57 (2021) 516–519; doi:10.1039/d0cc06763f

data_7127563
_publ_section_title
;
 Reduction of dioxygen to water by a Co(N<sub>2</sub>O<sub>2</sub>)
 complex with a 2,2'-bipyridine backbone.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              516
_journal_page_last               519
_journal_paper_doi               10.1039/d0cc06763f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C96 H112 Co2 F12 N8 O4 P2'
_chemical_formula_weight         1849.73
_chemical_name_common            Co_tBudhbpy_py2_PF6
_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   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.081(3)
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_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -23
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.396
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
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_refine_ls_R_factor_gt           0.0607
_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^)+(0.1015P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                8081
_reflns_number_total             15948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06763f2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 7127563.cif.
;
_cod_original_cell_volume        5518.7(11)
_cod_database_code               7127563
_shelx_res_checksum              45009
_shelx_hkl_checksum              46529
_shelx_fab_checksum              90419