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_4132518
_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            'C56 H102 Ni2 O8 P2'
_chemical_formula_weight         1082.73
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_audit_creation_method           SHELXL-2014/7
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_cell_length_b                   11.8656(5)
_cell_length_c                   12.9686(6)
_cell_measurement_reflns_used    9479
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.78
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_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.893
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_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.893
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_min         1.715
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_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             588
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_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10496
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_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.3119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9346
_reflns_number_total             10496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04479_si_002.cif
_cod_data_source_block           mo_RJS272_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_sg_symbol_H-M      P-1
_cod_database_code               4132518
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              18433
_shelx_hkl_checksum              18917