The molecular and electronic structure of [FeIII2(t-buLISQ)4(μ-O)]—a dinuclear ferric complex containing four, O,N-coordinated o-iminobenzosemiquinonate(1−)π radical anions
Soumen Mukherjee; Thomas Weyhermüller; Karl Wieghardt; Phalguni Chaudhuri; Dalton Trans.  (2003) 3483–3485; doi:10.1039/b306764p

data_7013361
_publ_section_title
;
 The molecular and electronic structure of
 [FeIII2(t-buLISQ)4(\m-O)]---a dinuclear ferric complex containing
 four, O,N-coordinated o-iminobenzosemiquinonate(1&#x2212;)\p radical
 anions
;
_journal_issue                   18
_journal_name_full               'Dalton Trans.'
_journal_page_first              3483
_journal_page_last               3485
_journal_paper_doi               10.1039/b306764p
_journal_year                    2003
_chemical_formula_moiety         '[C96 H132 Fe2 N4 O5], 2.75 CH2Cl2'
_chemical_formula_sum            'C98.75 H137.5 Cl5.5 Fe2 N4 O5'
_chemical_formula_weight         1767.30
_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                84.48(1)
_cell_angle_beta                 82.47(1)
_cell_angle_gamma                77.64(1)
_cell_formula_units_Z            2
_cell_length_a                   11.9826(6)
_cell_length_b                   15.9612(9)
_cell_length_c                   27.5321(15)
_cell_measurement_temperature    100(2)
_cell_volume                     5086.7(5)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, 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 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'395 images at 1.0 deg. in \w, 150 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38197
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.9270
_exptl_absorpt_correction_type   'Gaussian, face-indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1887
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         21829
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+8.7536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                15345
_reflns_number_total             21829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306764p.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+8.7536P] 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^)+(0.0645P)^2^+8.7536P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C98.75 H137.50 Cl5.50 Fe2 N4 O5'
_cod_database_code               7013361