N2S2Ni Metallodithiolate Complexes as Ligands: Structural and Aqueous Solution Quantitative Studies of the Ability of Metal Ions to Form M-S-Ni Bridges to Mercapto Groups Coordinated to Nickel(II). Implications for Acetyl Coenzyme A Synthase
Melissa L. Golden; Curtis M. Whaley; Marilyn V. Rampersad; Joseph H. Reibenspies; Robert D. Hancock; Marcetta Y. Darensbourg; Inorganic Chemistry 44 (2005) 875–883; doi:10.1021/ic0489701

data_4308596
_publ_section_title
;
N2S2Ni Metallodithiolate Complexes as Ligands: Structural and Aqueous
Solution Quantitative Studies of the Ability of Metal Ions to Form
M-S-Ni Bridges to Mercapto Groups Coordinated to Nickel(II).
Implications for Acetyl Coenzyme A Synthase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              875
_journal_page_last               883
_journal_paper_doi               10.1021/ic0489701
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C29 H57 Ag2 Cl2 N7 Ni3 O8 S6'
_chemical_formula_weight         1286.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   11.8666(4)
_cell_length_b                   11.8666(4)
_cell_length_c                   110.290(5)
_cell_measurement_reflns_used    7272
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      58.81
_cell_measurement_theta_min      2.40
_cell_volume                     13449.9(9)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multi-wire area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       122
_diffrn_reflns_limit_l_min       -122
_diffrn_reflns_number            20547
_diffrn_reflns_theta_full        58.96
_diffrn_reflns_theta_max         58.96
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    12.425
_exptl_absorpt_correction_T_max  0.8858
_exptl_absorpt_correction_T_min  0.3696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7824
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.411
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+132.2614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                1793
_reflns_number_total             2161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489701si20040730_101011_3.cif
_cod_data_source_block           md001
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4308596