Factors That Control the Reactivity of Cobalt(III)-Nitrosyl Complexes in Nitric Oxide Transfer and Dioxygenation Reactions: A Combined Experimental and Theoretical Investigation.
Kumar, Pankaj; Lee, Yong-Min; Hu, Lianrui; Chen, Jianwei; Park, Young Jun; Yao, Jiannian; Chen, Hui; Karlin, Kenneth D.; Nam, Wonwoo; Journal of the American Chemical Society 138 (2016) 7753–7762; doi:10.1021/jacs.6b04040

data_4130485
_publ_section_title
;
 Factors That Control the Reactivity of Cobalt(III)-Nitrosyl Complexes in
 Nitric Oxide Transfer and Dioxygenation Reactions: A Combined
 Experimental and Theoretical Investigation.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7753
_journal_page_last               7762
_journal_paper_doi               10.1021/jacs.6b04040
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C24 H20 B, C14 H32 Co N5 O3'
_chemical_formula_sum            'C38 H52 B Co N5 O3'
_chemical_formula_weight         696.59
_chemical_name_common            Co(14TMC)(NO3)(BPh4)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.3690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9929(3)
_cell_length_b                   9.6072(2)
_cell_length_c                   24.7958(5)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    98.(2)
_cell_measurement_theta_max      28.2511
_cell_measurement_theta_min      2.2767
_cell_volume                     3533.55(12)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  none
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60965
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+2.2587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                8000
_reflns_number_total             8755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b04040_si_002.cif
_cod_data_source_block           (14TMC)Co(NO3)(BPh4)
_cod_database_code               4130485