Understanding the Mechanisms of Cobalt-Catalyzed Hydrogenation and Dehydrogenation Reactions
Guoqi Zhang; Kalyan V. Vasudevan; Brian L. Scott; Susan K. Hanson; Journal of the American Chemical Society 135 (2013) 8668–8681; doi:10.1021/ja402679a

data_4119892
_publ_section_title
;
 Understanding the Mechanisms of Cobalt-Catalyzed Hydrogenation and
 Dehydrogenation Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8668
_journal_page_last               8681
_journal_paper_doi               10.1021/ja402679a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C60 H92 B Co N O P2 Si'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3551(12)
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_cell_measurement_temperature    120(1)
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_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.9756
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_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           apx1605
_cod_original_cell_volume        5749.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4119892