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_4126758
_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            'C19 H28 N2 Ni O'
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_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_l_min       -18
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_diffrn_source                   'microfocus sealed tube'
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_exptl_crystal_colour            orange
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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^)+(0.0318P)^2^+1.4656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2884
_reflns_number_total             3346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10537_si_002.cif
_cod_data_source_block           Compound16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               4126758
_shelx_shelxl_version_number     2016/6
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_shelx_res_checksum              19283
_shelx_hkl_checksum              67859