Effect of the Sixth Axial Ligand in CS-Ligated Iron(II)octaethylporphyrinates: Structural and Mössbauer Studies
Changsheng Cao; S. Dahal; Mayou Shang; Alicia M. Beatty; Wendy Hibbs; Charles E. Schulz; W. Robert Scheidt; Inorganic Chemistry 42 (2003) 5202–5210; doi:10.1021/ic030043r

data_4314010
_publ_section_title
;
 Effect of the Sixth Axial Ligand in CS-Ligated
 Iron(II)octaethylporphyrinates: Structural and M\"ossbauer Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5202
_journal_page_last               5210
_journal_paper_doi               10.1021/ic030043r
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C42 H49 Fe N5 S'
_chemical_formula_sum            'C42 H49 Fe N5 S'
_chemical_formula_weight         711.77
_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                70.5860(10)
_cell_angle_beta                 77.2420(10)
_cell_angle_gamma                77.9590(10)
_cell_formula_units_Z            5
_cell_length_a                   13.9073(6)
_cell_length_b                   16.2624(7)
_cell_length_c                   22.0709(9)
_cell_measurement_reflns_used    8170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.154
_cell_measurement_theta_min      2.448
_cell_volume                     4541.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and mega 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49146
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1370
_refine_ls_number_reflns         22494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+2.2453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                18115
_reflns_number_total             22494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030043r_2.cif
_cod_data_source_block           fecspy
_cod_database_code               4314010