Thiolate-Bridged Nickel‒Iron and Nickel‒Ruthenium Complexes Relevant to the CO-Inhibited State of [NiFe]-Hydrogenase
Sun, Puhua; Yang, Dawei; Li, Ying; Zhang, Yahui; Su, Linan; Wang, Baomin; Qu, Jingping; Organometallics 35 (2016) 751–; doi:10.1021/acs.organomet.5b01035

data_4086412
_publ_section_title
;
 Thiolate-Bridged Nickel--Iron and Nickel--Ruthenium Complexes Relevant to
 the CO-Inhibited State of [NiFe]-Hydrogenase
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              751
_journal_paper_doi               10.1021/acs.organomet.5b01035
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C40 H47 F6 Ni O P3 Ru S2'
_chemical_formula_weight         974.59
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 91.1632(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.3966(6)
_cell_length_b                   13.4689(6)
_cell_length_c                   33.8884(12)
_cell_measurement_temperature    299(2)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            72801
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.7911
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7742
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0825P)^2^+76.4548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                7115
_reflns_number_total             7742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b01035_si_005.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4086412--4086417.cif.'
_cod_original_cell_volume        8851.6(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4086412