C-H Bond Activation of Decamethylcobaltocene Mediated by a Nitrogenase Fe8S7P-Cluster Model
Yasuhiro Ohki; Ayuro Murata; Motosuke Imada; Kazuyuki Tatsumi; Inorganic Chemistry 48 (2009) 4271–4273; doi:10.1021/ic900284f

data_4302140
_publ_section_title
;
C-H Bond Activation of Decamethylcobaltocene Mediated by a Nitrogenase
Fe8S7P-Cluster Model
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4271
_journal_page_last               4273
_journal_paper_doi               10.1021/ic900284f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C76 H154 Co2 Fe8 N4 O3 S7 Si8 '
_chemical_formula_sum            'C76 H154 Co2 Fe8 N4 O3 S7 Si8'
_chemical_formula_weight         2185.82
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   30.522(9)
_cell_length_b                   19.523(6)
_cell_length_c                   35.204(10)
_cell_measurement_reflns_used    12610
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.1
_cell_volume                     20977(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.177
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            188604
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9184.00
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.29
_refine_diff_density_min         -2.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     989
_refine_ls_number_reflns         24003
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                7221
_reflns_number_total             24003
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic900284f_si_002.cif
_cod_data_source_block           '_Fe8S7(Cp*2Co)2'
_cod_original_cell_volume        20978(11)
_cod_original_formula_sum        'C76 H154 Co2 Fe8 N4 O3 S7 Si8 '
_cod_database_code               4302140