Electronic configuration of high-spin imidazole-ligated iron(II) octaethylporphyrinates.
Hu, Chuanjiang; An, Jin; Noll, Bruce C.; Schulz, Charles E.; Scheidt, W. Robert; Inorganic chemistry 45 (2006) 4177–4185; doi:10.1021/ic052194v

data_4350205
_publ_section_title
;
 Electronic configuration of high-spin imidazole-ligated iron(II)
 octaethylporphyrinates.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4177
_journal_page_last               4185
_journal_paper_doi               10.1021/ic052194v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C40 H50 Fe N6, C7 H8'
_chemical_formula_sum            'C47 H58 Fe N6'
_chemical_formula_weight         762.84
_chemical_melting_point          ?
_chemical_name_common            '[Fe(OEP)(2-MeHIm)]'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                82.285(2)
_cell_angle_beta                 75.039(2)
_cell_angle_gamma                71.063(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6335(6)
_cell_length_b                   12.9323(6)
_cell_length_c                   13.5470(7)
_cell_measurement_reflns_used    8644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.973
_cell_measurement_theta_min      2.345
_cell_volume                     2019.47(17)
_computing_cell_refinement       'BRUKER APEX2/SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SHELXL'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30390
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+1.3370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                6676
_reflns_number_total             8143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052194vsi20051226_021131.cif
_cod_data_source_block           feoep2mehim
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350205