mesoSubstituent Effects on the Geometric and Electronic Structures of High-Spin and Low-Spin Iron(III) Complexes of Mono-meso-Substituted Octaethylporphyrins
Heather Kalish; Jason E. Camp; Marcin Stępień; Lechosław Latos-Grażyński; Marilyn M. Olmstead; Alan L. Balch; Inorganic Chemistry 41 (2002) 989–997; doi:10.1021/ic011034q

data_4317592
_publ_section_title
;
 mesoSubstituent Effects on the Geometric and Electronic Structures of
 High-Spin and Low-Spin Iron(III) Complexes of Mono-meso-Substituted
 Octaethylporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              989
_journal_page_last               997
_journal_paper_doi               10.1021/ic011034q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C42 H48 Cl Fe N4'
_chemical_formula_weight         700.14
_chemical_name_common            ClFe(meso-Ph-OEP)
_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                113.590(4)
_cell_angle_beta                 95.736(5)
_cell_angle_gamma                105.215(5)
_cell_formula_units_Z            2
_cell_length_a                   9.975(2)
_cell_length_b                   13.454(3)
_cell_length_c                   14.799(3)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.3
_cell_volume                     1708.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.112
_diffrn_reflns_av_sigmaI/netI    0.186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10249
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.0 (Sheldrick, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                3070
_reflns_number_total             5968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic011034q_1.cif
_cod_data_source_block           mn1094
_cod_database_code               4317592