Three diiron complexes bearing an aromatic ring as mimics of the diiron subunit of [FeFe]-hydrogenase: synthesis, electron transfer and coupled chemical reactions.
Zhao, Jia; Wei, Zhenhong; Zeng, Xianghua; Liu, Xiaoming; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11125–11133; doi:10.1039/c2dt31083j

data_7020022
_publ_section_title
;
 Three diiron complexes bearing an aromatic ring as mimics of the diiron
 subunit of [FeFe]-hydrogenase: synthesis, electron transfer and coupled
 chemical reactions.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11125
_journal_page_last               11133
_journal_paper_doi               10.1039/c2dt31083j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '2(C34 H20 Fe4 O10 S2), C H2 Cl2'
_chemical_formula_sum            'C69 H42 Cl2 Fe8 O20 S4'
_chemical_formula_weight         1837.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 100.585(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.702(2)
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_cell_length_c                   20.250(4)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      2.265
_cell_volume                     3731.6(12)
_computing_cell_refinement       'SAINT, v6.0 (Bruker AXS, 2004)'
_computing_data_collection       'SMART, v6.0 (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT, v6.0 (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex-II CCD diffractometer'
_diffrn_measurement_method       'Thin slice \f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34087
_diffrn_reflns_theta_full        28.04
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_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  0.703
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.25
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_refine_ls_number_parameters     463
_refine_ls_number_reflns         9055
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_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+2.0005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                6721
_reflns_number_total             9055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31083j.txt
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3731.5(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7020022