Electronic Structure of Linear Thiophenolate-Bridged Heterotrinuclear Complexes [LFeMFeL]n+ (M = Cr, Co, Fe; n= 1-3): Localized vs Delocalized Models
Thorsten Glaser; Thomas Beissel; Eckhard Bill; Thomas Weyhermüller; Volker Schünemann; Wolfram Meyer-Klaucke; Alfred X. Trautwein; Karl Wieghardt; Journal of the American Chemical Society 121 (1999) 2193–2208; doi:10.1021/ja982898m

data_4116306
_publ_section_title
;
 Electronic Structure of Linear Thiophenolate-Bridged Heterotrinuclear
 Complexes [LFeMFeL]n+ (M = Cr, Co, Fe; n= 1-3): Localized vs Delocalized
 Models
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2193
_journal_page_last               2208
_journal_paper_doi               10.1021/ja982898m
_journal_volume                  121
_journal_year                    1999
_chemical_formula_structural
'[C78 H108 Cr Fe2 N6 S6]3+, 2(ClO4)-, PF6-, C3H6O'
_chemical_formula_sum            'C81 H114 Cl2 Cr F6 Fe2 N6 O9 P S6'
_chemical_formula_weight         1887.71
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.488(4)
_cell_length_b                   17.890(4)
_cell_length_c                   25.116(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.28
_cell_measurement_theta_min      7.96
_cell_volume                     9206(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       2\q/\w-scan
_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  0.016
_diffrn_reflns_av_sigmaI/netI    0.092
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11382
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.706
_exptl_crystal_colour            'almost black '
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             3956
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.987
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         7219
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_obs          0.0631
_refine_ls_shift/esd_max         -0.316
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2147
_refine_ls_wR_factor_obs         0.1671
_reflns_number_observed          5425
_reflns_number_total             8314
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja982898m_1.cif
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116306