Dinuclear and Mononuclear Iron(II)-Thiolate Complexes with Mixed CO/CN-Ligands: Synthetic Advances for Iron Sites of [Fe]-Only Hydrogenases
Wen-Feng Liaw; Nan-Hung Lee; Chien-Hong Chen; Chien-Ming Lee; Gene-Hsiang Lee; Shie-Ming Peng; Journal of the American Chemical Society 122 (2000) 488–494; doi:10.1021/ja992300q

data_4115890
_publ_section_title
;
 Dinuclear and Mononuclear Iron(II)-Thiolate Complexes with Mixed
 CO/CN-Ligands: Synthetic Advances for Iron Sites of [Fe]-Only
 Hydrogenases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              488
_journal_page_last               494
_journal_paper_doi               10.1021/ja992300q
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C98 H86 Cl4 Fe2 N4 O4 P4 S4'
_chemical_formula_weight         1889.33
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
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_cell_length_c                   24.673(4)
_cell_measurement_reflns_used    25
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_cell_measurement_theta_min      9.40
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_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCSDP DATRD2'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'NONIUS CAD4'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0000
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1575P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2546
_refine_ls_wR_factor_obs         0.2192
_reflns_number_observed          4963
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja992300q_3.cif
_cod_data_source_block           ic6412
_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^)+(0.1575P)^2^+0.0000P] 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^)+(0.1575P)^2^+0.0000P] 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        4717.8(11)
_cod_database_code               4115890