A dinuclear nickel complex modeling of the Ni(d)(II)-Ni(p)(I) state of the active site of acetyl CoA synthase.
Matsumoto, Tsuyoshi; Ito, Mikinao; Kotera, Mai; Tatsumi, Kazuyuki; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2995–2997; doi:10.1039/b924915j

data_7025068
_publ_section_title
;
 A dinuclear nickel complex modeling of the Ni(d)(II)-Ni(p)(I) state of
 the active site of acetyl CoA synthase.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2995
_journal_page_last               2997
_journal_paper_doi               10.1039/b924915j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C53 H64 N2 Ni2 P S3, C7 H8 '
_chemical_formula_sum            'C60 H72 N2 Ni2 P S3'
_chemical_formula_weight         1065.80
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.5400(17)
_cell_length_b                   14.7402(19)
_cell_length_c                   27.322(4)
_cell_measurement_reflns_used    10605
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5453.0(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_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.040
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44205
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2260.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.95
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 5523 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.043(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     614
_refine_ls_number_reflns         12301
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1002P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                10418
_reflns_number_total             12301
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b924915j.txt
_cod_data_source_block           ito232
_cod_original_cell_volume        5452.9(12)
_cod_original_formula_sum        'C60 H72 N2 Ni2 P S3 '
_cod_database_code               7025068