Diiron carbonyl complexes possessing a {Fe(II)Fe(II)} core: synthesis, characterisation, and electrochemical investigation.
Xiao, Zhiyin; Wei, Zhenhong; Long, Li; Wang, Yongli; Evans, David J.; Liu, Xiaoming; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4291–4299; doi:10.1039/c0dt01465f

data_7015306
_publ_section_title
;
 Diiron carbonyl complexes possessing a {Fe(II)Fe(II)} core: synthesis,
 characterisation, and electrochemical investigation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4291
_journal_page_last               4299
_journal_paper_doi               10.1039/c0dt01465f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C11 H15 Fe2 I O5 S3'
_chemical_formula_sum            'C11 H15 Fe2 I O5 S3'
_chemical_formula_weight         562.04
_chemical_name_common            'Complex 4'
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.888(2)
_cell_length_b                   17.307(3)
_cell_length_c                   28.582(4)
_cell_measurement_reflns_used    5689
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.35
_cell_volume                     7859(2)
_computing_cell_refinement
;
Bruker 98 APEX2
;
_computing_data_collection
;
Bruker 98 APEX2
;
_computing_data_reduction
;
Bruker 98 APEX2
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Apex-II CCD diffractometer'
_diffrn_measurement_method       'Thin slice \f and \w 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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            57208
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4384.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0954
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+3.2783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                5843
_reflns_number_total             9907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01465f.txt
_cod_data_source_block           bak1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_database_code               7015306