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_4116307
_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 Co Fe2 N6 S6]3+,3(PF6)-,6(C2H3N),2(C3H6O)'
_chemical_formula_sum            'C96 H138 Co F18 Fe2 N12 O2 P3 S6'
_chemical_formula_weight         2290.08
_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
_cell_angle_alpha                104.10(3)
_cell_angle_beta                 99.50(3)
_cell_angle_gamma                90.74(3)
_cell_formula_units_Z            1
_cell_length_a                   13.173(3)
_cell_length_b                   13.453(3)
_cell_length_c                   15.675(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      8.7
_cell_volume                     2653.1(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12689
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        'not observed'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   'Not measured'
_exptl_crystal_colour            'almost black '
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       'opaque block '
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_obs          0.0647
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+6.0571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1971
_refine_ls_wR_factor_obs         0.1728
_reflns_number_observed          9221
_reflns_number_total             12080
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja982898m_2.cif
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+6.0571P] 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^)+(0.1071P)^2^+6.0571P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2653.1(11)
_cod_database_code               4116307