Critical aspects of [NiFe]hydrogenase ligand composition
Ichikawa, Koji; Matsumoto, Takahiro; Ogo, Seiji; Dalton Transactions  (2009) 4304–4309; doi:10.1039/b819395a

data_7001365
_publ_section_title
;
 Critical aspects of [NiFe]hydrogenase ligand composition
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4304
_journal_page_last               4309
_journal_paper_doi               10.1039/b819395a
_journal_year                    2009
_chemical_formula_sum            'C33 H56 B2 F8 Fe N10 Ni S2'
_chemical_formula_weight         945.15
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.138(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.102(5)
_cell_length_b                   10.651(2)
_cell_length_c                   26.668(4)
_cell_measurement_reflns_used    12710
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8484(2)
_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    SIR92
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9930
_diffrn_measured_fraction_theta_max 0.9930
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33913
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3936.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9665
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.02000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                5392
_reflns_number_total             9665
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b819395a.txt
_cod_data_source_block           '_Ni(C13H28N2S2)Fe(CH3CN)(T'
_cod_original_cell_volume        8483(2)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C33 H56 B2 F8 Fe N10 Ni S2 '
_cod_database_code               7001365