Diiron Thiadithiolates as Active Site Models for the Iron-Only Hydrogenases: Synthesis, Structures, and Catalytic H2Production
Song, Li-Cheng; Yang, Zhi-Yong; Hua, Yu-Juan; Wang, Hu-Ting; Liu, Yang; Hu, Qing-Mei; Organometallics 26 (2007) 2106–; doi:10.1021/om061186z

data_4072988
_publ_section_title
;
 Diiron Thiadithiolates as Active Site Models for the Iron-Only
 Hydrogenases:&#x00A0; Synthesis, Structures, and Catalytic H2Production
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2106
_journal_paper_doi               10.1021/om061186z
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C16 H22 Fe2 N2 O4 S3'
_chemical_formula_weight         514.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.063(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.694(4)
_cell_length_b                   20.457(7)
_cell_length_c                   12.137(4)
_cell_measurement_reflns_used    4964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.35
_cell_volume                     2376.8(15)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12724
_diffrn_reflns_theta_full        25.03
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_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.803733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1056
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_exptl_crystal_size_min          0.24
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+1.5746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
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_reflns_number_gt                3460
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om061186zsi20061229_025925.cif
_cod_data_source_block           50124b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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 
;
_cod_original_cell_volume        2377.0(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4072988