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_4301349
_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         'C25 H38 N2 Ni2 S4 '
_chemical_formula_sum            'C25 H38 N2 Ni2 S4'
_chemical_formula_weight         612.23
_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                 102.783(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.112(8)
_cell_length_b                   11.209(7)
_cell_length_c                   20.902(14)
_cell_measurement_reflns_used    5985
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2767(3)
_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    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.043
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21850
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6315
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0327P)^2^+7.3041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                4973
_reflns_number_total             6315
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic801967e_si_001_3.cif
_cod_data_source_block           complex2b
_cod_original_cell_volume        2768(3)
_cod_original_formula_sum        'C25 H38 N2 Ni2 S4 '
_cod_database_code               4301349