Dinuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes: [FeIII2(L)4]n(n= 2−, 1−, 0, 1+)
Patra, Apurba K.; Bill, Eckhard; Weyhermüller, Thomas; Stobie, Keira; Bell, Zoe; Ward, Michael D.; McCleverty, Jon A.; Wieghardt, Karl; Inorganic Chemistry 45 (2006) 6541–6548; doi:10.1021/ic060665n

data_4332675
_publ_section_title
;
 Dinuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes:&#x00A0;
 [FeIII2(L)4]n(n= 2&#x2212;, 1&#x2212;, 0, 1+)
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6541
_journal_page_last               6548
_journal_paper_doi               10.1021/ic060665n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'[C10 H10 Co]+, [C88 H104 Fe2 S8]-, 4 Toluene, 0.5 Et2O'
_chemical_formula_sum            'C128 H151 Co Fe2 O0.5 S8'
_chemical_formula_weight         2124.60
_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-97
_cell_angle_alpha                85.52(1)
_cell_angle_beta                 88.85(1)
_cell_angle_gamma                65.67(1)
_cell_formula_units_Z            2
_cell_length_a                   12.5268(8)
_cell_length_b                   13.5759(8)
_cell_length_c                   38.237(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5906.5(8)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50kV, 80mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            51144
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.823
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         13908
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+45.7295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                9442
_reflns_number_total             13908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060665nsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5906.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332675