Nickel-Mediated Hydrogenolysis of C-O Bonds of Aryl Ethers: What Is the Source of the Hydrogen?
Paul Kelley; Sibo Lin; Guy Edouard; Michael W. Day; Theodor Agapie; Journal of the American Chemical Society 134 (2012) 5480–5483; doi:10.1021/ja300326t

data_4117738
_publ_section_title
;
 Nickel-Mediated Hydrogenolysis of C-O Bonds of Aryl Ethers: What Is the
 Source of the Hydrogen?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5480
_journal_page_last               5483
_journal_paper_doi               10.1021/ja300326t
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C33 H47 N O P2 Ni'
_chemical_formula_sum            'C33 H47 N Ni O P2'
_chemical_formula_weight         594.37
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.887(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6162(4)
_cell_length_b                   19.6007(8)
_cell_length_c                   15.6192(6)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.35
_cell_volume                     3155.1(2)
_computing_cell_refinement       'Bruker SAINT-Plus v7.68A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 9 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78843
_diffrn_reflns_theta_full        33.20
_diffrn_reflns_theta_max         33.20
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.742
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_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0489
_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^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                7051
_reflns_number_total             11768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300326t_si_003.cif
_cod_data_source_block           p7k13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4117738