Neutral diiron(III) complexes with Fe₂(μ-E)₂ (E = O, S, Se) core structures: reactivity of an iron(I) dimer towards chalcogens.
Fohlmeister, Lea; Vignesh, Kuduva R.; Winter, Florian; Moubaraki, Boujemaa; Rajaraman, Gopalan; Pöttgen, Rainer; Murray, Keith S.; Jones, Cameron; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1700–1708; doi:10.1039/c4dt03081h

data_7033201
_publ_section_title
;
 Neutral diiron(III) complexes with Fe&#x2082;(\m-E)&#x2082; (E = O, S,
 Se) core structures: reactivity of an iron(I) dimer towards chalcogens.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1700
_journal_page_last               1708
_journal_paper_doi               10.1039/c4dt03081h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C64 H96 Fe2 N6 S2'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.277(3)
_cell_angle_beta                 70.682(3)
_cell_angle_gamma                69.339(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5693(6)
_cell_length_b                   11.0058(5)
_cell_length_c                   15.7090(9)
_cell_measurement_temperature    123(2)
_cell_volume                     1562.30(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex X8'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_theta_full        27.50
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_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.573
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_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.30
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7126
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_refine_ls_R_factor_all          0.0805
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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^)+(0.0129P)^2^+3.3533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5418
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03081h2.cif
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_cod_depositor_comments
'Adding full bibliography for 7033200--7033202.cif.'
_cod_original_cell_volume        1562.30(14)
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