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_4307855
_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
'C53 H50 Cu Fe3 S14, 3(C8 H20 N), 2(C2 H6 O S)'
_chemical_formula_sum            'C81 H122 Cu Fe3 N3 O2 S16'
_chemical_formula_weight         1913.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.319(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.167(2)
_cell_length_b                   14.2035(19)
_cell_length_c                   34.125(4)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.40
_cell_volume                     9282.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1401
_diffrn_reflns_av_sigmaI/netI    0.1811
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            51999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        'no decay, variation 0.0014'
_diffrn_standards_number         178
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.7428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.647
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         16342
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                7894
_reflns_number_total             16342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062362zsi20061211_062510_4.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        9282(2)
_cod_database_code               4307855