Intermediacy of Ni-Ni Species in sp<sup>2</sup> C-O Bond Cleavage of Aryl Esters: Relevance in Catalytic C-Si Bond Formation.
Somerville, Rosie J.; Hale, Lillian V. A.; Gómez-Bengoa, Enrique; Burés, Jordi; Martin, Ruben; Journal of the American Chemical Society 140 (2018) 8771–8780; doi:10.1021/jacs.8b04479

data_4132516
_publ_section_title
;
 Intermediacy of Ni-Ni Species in sp<sup>2</sup> C-O Bond Cleavage of Aryl
 Esters: Relevance in Catalytic C-Si Bond Formation.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8771
_journal_page_last               8780
_journal_paper_doi               10.1021/jacs.8b04479
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C41 H64 Ni O2 P2'
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_cell_measurement_reflns_used    7997
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_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
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_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.964
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_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
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_diffrn_reflns_av_unetI/netI     0.0574
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; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+2.6810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9291
_reflns_number_total             12316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04479_si_003.cif
_cod_data_source_block           mo_RJS731
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3772.9(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4132516
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              48469
_shelx_hkl_checksum              77300