Structural Models for the Active Site of Acetyl-CoA Synthase: Synthesis of Dinuclear Nickel Complexes Having Thiolate, Isocyanide, and Thiourea on the NipSite
Mikinao Ito; Mai Kotera; Yumei Song; Tsuyoshi Matsumoto; Kazuyuki Tatsumi; Inorganic Chemistry 48 (2009) 1250–1256; doi:10.1021/ic801967e

data_4301351
_publ_section_title
;
Structural Models for the Active Site of Acetyl-CoA Synthase: Synthesis of
Dinuclear Nickel Complexes Having Thiolate, Isocyanide, and Thiourea on the
NipSite
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1250
_journal_page_last               1256
_journal_paper_doi               10.1021/ic801967e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H44 Cl2 F6 N4 Ni2 O6 S4 '
_chemical_formula_sum            'C24 H44 Cl2 F6 N4 Ni2 O6 S4'
_chemical_formula_weight         915.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.4050(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.7723(16)
_cell_length_b                   19.147(4)
_cell_length_c                   22.968(4)
_cell_measurement_reflns_used    10258
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3851.0(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_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 Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29718
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8807
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0447P)^2^+4.0708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                7875
_reflns_number_total             8807
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic801967e_si_001_5.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        3851.1(12)
_cod_original_formula_sum        'C24 H44 Cl2 F6 N4 Ni2 O6 S4 '
_cod_database_code               4301351