[Fe(OEP.)(X)]+ π-Cation Radicals: Characterization and Spin-Spin Interactions
Charles E. Schulz; Hungsun Song; Anil Mislankar; Robert D. Orosz; Christopher A. Reed; Peter G. Debrunner; W. Robert Scheidt; Inorganic Chemistry 36 (1997) 406–412; doi:10.1021/ic961053d

data_4323303
_publ_section_title
;
 [Fe(OEP.)(X)]+ \p-Cation Radicals: Characterization and Spin-Spin
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              406
_journal_page_last               412
_journal_paper_doi               10.1021/ic961053d
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C37 H46 Cl4 Fe N4 O4'
_chemical_formula_weight         808.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           from_MolEN_master_file
_cell_angle_alpha                90
_cell_angle_beta                 116.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.454(7)
_cell_length_b                   15.322(3)
_cell_length_c                   19.802(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      4.6
_cell_volume                     7478(3)
_computing_cell_refinement       'CAD4_(Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4_(Enraf-Nonius, 1977)'
_computing_data_reduction        'SDP_Package_(Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson,1976)'
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  'ALLS (Jacobson )'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11146
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'diamond shape plate'
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4Fo^2^\s^2^(Fo^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          9178
_reflns_number_total             11146
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961053d.cif
_cod_data_source_block           sd:[Fe(OEP.)(X)]+pi--Cation_Radicals:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4Fo^2^\s^2^(Fo^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=4Fo^2^\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7477.4
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        C37H46FeCl4O4N4
_cod_database_code               4323303