Sulfur Ligand Substitution at the Nickel(II) Sites of Cubane-Type and Cubanoid NiFe3S4 Clusters Relevant to the C-Clusters of Carbon Monoxide Dehydrogenase
Jibin Sun; Christian Tessier; R. H. Holm; Inorganic Chemistry 46 (2007) 2691–2699; doi:10.1021/ic062362z

data_4307854
_publ_contact_author_address
;
      Department of Chemistry and Chemical Biology
      Harvard University
      12 Oxford Street
      Cambridge, MA 02138
      USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '617 495-9289'
_publ_contact_author_name        'Richard H. Holm'
_publ_contact_author_phone       '617 495-0853'
_publ_section_title
;
Sulfur Ligand Substitution at the Nickel(II) Sites of Cubane-Type and
Cubanoid NiFe3S4 Clusters Relevant to the C-Clusters of Carbon Monoxide
Dehydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2691
_journal_page_last               2699
_journal_paper_doi               10.1021/ic062362z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'4(C58 H51 Fe3 Ni S15), 12(C8 H20 N), 3(C2 H6 O S)'
_chemical_formula_sum            'C334 H462 Fe12 N12 Ni4 O3 S63'
_chemical_formula_weight         7617.98
_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                89.047(4)
_cell_angle_beta                 86.254(4)
_cell_angle_gamma                87.217(4)
_cell_formula_units_Z            1
_cell_length_a                   14.5174(11)
_cell_length_b                   19.5281(15)
_cell_length_c                   33.269(2)
_cell_measurement_reflns_used    4154
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      2.17
_cell_volume                     9399.6(12)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       \w
_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  0.1317
_diffrn_reflns_av_sigmaI/netI    0.2659
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36377
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2002b)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4006
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2024
_refine_ls_number_reflns         28327
_refine_ls_number_restraints     760
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2578
_reflns_number_gt                9903
_reflns_number_total             24578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062362zsi20061211_062510_3.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4307854