Thiolate-Bridged Nickel-Copper Complexes: A Binuclear Model for the Catalytic Site of Acetyl Coenzyme A Synthase?
Rangan Krishnan; Janis K. Voo; Charles G. Riordan; Lev Zahkarov; Arnold L. Rheingold; Journal of the American Chemical Society 125 (2003) 4422–4423; doi:10.1021/ja0346577

data_4113656
_publ_section_title
;
 Thiolate-Bridged Nickel-Copper Complexes: A Binuclear Model for the
 Catalytic Site of Acetyl Coenzyme A Synthase?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4422
_journal_page_last               4423
_journal_paper_doi               10.1021/ja0346577
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C20.13 H43.5 B Cu F4 N3 Ni1.5 O S3'
_chemical_formula_weight         678.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.0760(10)
_cell_angle_beta                 84.6610(10)
_cell_angle_gamma                69.4090(10)
_cell_formula_units_Z            8
_cell_length_a                   14.0484(9)
_cell_length_b                   17.0002(11)
_cell_length_c                   26.8819(18)
_cell_measurement_temperature    150(2)
_cell_volume                     5898.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36284
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             2826
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         25475
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+14.1705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                19357
_reflns_number_total             25475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0346577si20030213_044158.cif
_cod_data_source_block           cgr142
_cod_original_formula_sum        'C20.13 H43.50 B Cu F4 N3 Ni1.50 O S3'
_cod_database_code               4113656