A Dithiolate-Bridged (CN)2(CO)Fe-Ni Complex Reproducing the IR Bands of [NiFe] Hydrogenase
Soichiro Tanino; Zilong Li; Yasuhiro Ohki; Kazuyuki Tatsumi; Inorganic Chemistry 48 (2009) 2358–2360; doi:10.1021/ic900017s

data_4301749
_publ_section_title
;
A Dithiolate-Bridged (CN)2(CO)Fe-Ni Complex Reproducing the IR Bands of
[NiFe] Hydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2358
_journal_page_last               2360
_journal_paper_doi               10.1021/ic900017s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C39 H30 Fe N4 Ni O2 P S5 '
_chemical_formula_sum            'C39 H30 Fe N4 Ni O2 P S5'
_chemical_formula_weight         892.51
_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                81.855(4)
_cell_angle_beta                 89.557(6)
_cell_angle_gamma                74.251(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9030(15)
_cell_length_b                   11.2386(15)
_cell_length_c                   18.016(3)
_cell_measurement_reflns_used    5761
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2102.2(5)
_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    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16685
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             914.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9157
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                7553
_reflns_number_total             9157
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic900017s_si_002.cif
_cod_data_source_block           '_(PPh4)[Fe(CO)(CN)2(tpdt)N'
_cod_original_cell_volume        2102.1(5)
_cod_original_formula_sum        'C39 H30 Fe N4 Ni O2 P S5 '
_cod_database_code               4301749