Model Study of CO Inhibition of [NiFe]hydrogenase
Takahiro Matsumoto; Ryota Kabe; Kyoshiro Nonaka; Tatsuya Ando; Ki-Seok Yoon; Hidetaka Nakai; Seiji Ogo; Inorganic Chemistry 50 (2011) 8902–8906; doi:10.1021/ic200965t

data_4326226
_publ_section_title
;
 Model Study of CO Inhibition of [NiFe]hydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8902
_journal_page_last               8906
_journal_paper_doi               10.1021/ic200965t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C24 H44 F6 N2 Ni O10 Ru S4'
_chemical_formula_weight         922.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.708(10)
_cell_angle_beta                 67.64(1)
_cell_angle_gamma                84.03(1)
_cell_formula_units_Z            2
_cell_length_a                   11.469(4)
_cell_length_b                   13.327(5)
_cell_length_c                   14.137(4)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1786.2(11)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      113.2
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9556
_diffrn_measured_fraction_theta_max 0.9556
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       Chip
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         4.64
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7821
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.17200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                6846
_reflns_number_total             7821
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic200965t_si_001.cif
_cod_data_source_block           '_CO_2'
_cod_original_cell_volume        1786(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H44 F6 N2 O10 Ni S4 Ru '
_cod_database_code               4326226