Oxygen Binding to Sulfur in Nitrosylated Iron-Thiolate Complexes: Relevance to the Fe-Containing Nitrile Hydratases
Chien-Ming Lee; Chung-Hung Hsieh; Amitava Dutta; Gene-Hsiang Lee; Wen-Feng Liaw; Journal of the American Chemical Society 125 (2003) 11492–11493; doi:10.1021/ja035292t

data_4114177
_publ_section_title
;
 Oxygen Binding to Sulfur in Nitrosylated Iron-Thiolate Complexes:
 Relevance to the Fe-Containing Nitrile Hydratases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11492
_journal_page_last               11493
_journal_paper_doi               10.1021/ja035292t
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C49 H40 Cl2 Fe N2 O P2 S4'
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_chemical_name_systematic
; 
 ? 
;
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_computing_cell_refinement       'NONIUS CAD4'
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_computing_molecular_graphics    'Siemens SHELXTL'
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
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_diffrn_measurement_method       '\w--2\q scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_crystal_density_meas      ?
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.3178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.0971
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_cod_data_source_file            ja035292tsi20030324_031852.cif
_cod_data_source_block           ic6665
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.3178P] 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^)+(0.0553P)^2^+0.3178P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2341.4(8)
_cod_database_code               4114177