Mechanistic Investigations of the Hydrogenolysis of Diaryl Ethers Catalyzed by Nickel Complexes of N-Heterocyclic Carbene Ligands.
Saper, Noam I.; Hartwig, John F.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10537

data_4126761
_publ_section_title
;
 Mechanistic Investigations of the Hydrogenolysis of Diaryl Ethers
 Catalyzed by Nickel Complexes of N-Heterocyclic Carbene Ligands.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10537
_journal_year                    2017
_chemical_formula_sum            'C51 H58 N2 Ni O2'
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_chemical_name_common            Compound22
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_beta                 96.943(4)
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_cell_formula_units_Z            2
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.31
_cell_volume                     2125.0(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    ORTEP-32
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.994
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         23.254
_diffrn_reflns_theta_min         1.261
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.499
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_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.6920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4321
_reflns_number_total             6048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10537_si_004.cif
_cod_data_source_block           Compound22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4126761
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              70585
_shelx_hkl_checksum              6242