Synthesis and Structures of Bis(dithiolene)-Tungsten(IV) Complexes Related to the Active Sites of Tungstoenzymes
Kie-Moon Sung; R. H. Holm; Inorganic Chemistry 39 (2000) 1275–1281; doi:10.1021/ic991153u

data_4300212
_publ_section_title
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Synthesis and Structures of Bis(dithiolene)-Tungsten(IV) Complexes
Related to the Active Sites of Tungstoenzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1275
_journal_page_last               1281
_journal_paper_doi               10.1021/ic991153u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C32 H55 N O S5 W'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4814(5)
_cell_length_b                   16.9145(2)
_cell_length_c                   17.1093(4)
_cell_measurement_temperature    213(2)
_cell_volume                     7374.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
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_diffrn_ambient_temperature      213(2)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+63.6929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             9033
_reflns_observed_criterion       >2sigma(I)
_cod_duplicate_entry             4300207
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+63.6929P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+63.6929P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4300212