{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_7115076
_publ_section_title
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 {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         'C17 H16 Fe2 O5 S3'
_chemical_formula_structural     '[Fe2 (CO)5 {PhCH2SCH2C(Me)(CH2S)2}]'
_chemical_formula_sum            'C17 H16 Fe2 O5 S3'
_chemical_formula_weight         508.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                110.555(10)
_cell_angle_beta                 92.983(9)
_cell_angle_gamma                104.374(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8755(11)
_cell_length_b                   11.3853(13)
_cell_length_c                   10.3912(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1047.2(2)
_computing_cell_refinement       'CAD4/EXPRESS (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4/EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'CAD4 (Hursthouse, 1976)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'scintillation counter; \w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3686
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '10000 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   'semi-empirical psi-scans'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       'elongated plates'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1047
_refine_ls_wR_factor_obs         0.0902
_reflns_number_observed          2715
_reflns_number_total             3686
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            b102244j2.txt
_cod_data_source_block           math5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0579P)^2^] 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^)+(0.0579P)^2^]
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               7115076