Efficient Catalytic Conversion of Dinitrogen to N(SiMe3)3 Using a Homogeneous Mononuclear Cobalt Complex
Suzuki, Tatsuya; Fujimoto, Keisuke; Takemoto, Yoshiyuki; Wasada-Tsutsui, Yuko; Ozawa, Tomohiro; Inomata, Tomohiko; Fryzuk, Michael D.; Masuda, Hideki; ACS Catalysis 8 (2018) 3011–; doi:10.1021/acscatal.7b04351

data_4515632
_publ_section_title
;
 Efficient Catalytic Conversion of Dinitrogen to N(SiMe3)3 Using a
 Homogeneous Mononuclear Cobalt Complex
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              3011
_journal_paper_doi               10.1021/acscatal.7b04351
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C70 H110 Co2 N4 P4'
_chemical_formula_sum            'C70 H110 Co2 N4 P4'
_chemical_formula_weight         1249.43
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.372(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.7673(13)
_cell_length_b                   29.054(4)
_cell_length_c                   12.6363(16)
_cell_measurement_reflns_used    11808
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     3510.5(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2185
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34148
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.870
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8011
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                3467
_reflns_number_total             8011
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs7b04351_si_002.cif
_cod_data_source_block           TshapeCoNpNP
_cod_database_code               4515632