{2Fe3S} clusters related to the di-iron sub-site of the H-centre of all-iron hydrogenases
Razavet, Mathieu; Davies, Sian C.; Hughes, David L.; Pickett, Christopher J.; Chemical Communications  (2001) 847–; doi:10.1039/b102244j

data_7115077
_publ_section_title
;
 {2Fe3S} clusters related to the di-iron sub-site of the H-centre of
 all-iron hydrogenases
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              847
_journal_paper_doi               10.1039/b102244j
_journal_year                    2001
_chemical_formula_moiety         'C11 H12 Fe2 O5 S3'
_chemical_formula_structural     '[Fe2 (CO)5 {MeSCH2C(Me)(CH2S)2}]'
_chemical_formula_sum            'C11 H12 Fe2 O5 S3'
_chemical_formula_weight         432.09
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.267(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.467(2)
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_cell_length_c                   16.905(2)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      10
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_computing_cell_refinement       'CAD4/EXPRESS (Enraf-Nonius, 1992)'
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_computing_data_reduction        'CAD4 (Hursthouse, 1976)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
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_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        5.3
_diffrn_standards_interval_time  '10000 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   'semi-empirical psi-scans'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       'diamond-shaped plates'
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_exptl_crystal_size_max          0.29
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_obs          0.0282
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0614
_refine_ls_wR_factor_obs         0.0544
_reflns_number_observed          2614
_reflns_number_total             3528
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            b102244j1.txt
_cod_data_source_block           math2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)]' 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^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3301.6(6)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7115077