Chloro(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
Senge, Mathias O.; Acta Crystallographica Section E 61 (2005) m399–m400; doi:10.1107/S1600536805002461

data_2205163
_publ_section_title
;
 Chloro(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m399
_journal_page_last               m400
_journal_paper_doi               10.1107/S1600536805002461
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C36 H44 N4) Cl]'
_chemical_formula_moiety         'C36 H44 Cl Fe N4'
_chemical_formula_sum            'C36 H44 Cl Fe N4'
_chemical_formula_weight         624.05
_chemical_name_common            Fe(III)Cl(OEP)
_chemical_name_systematic
;
Chloro(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.05(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.045(9)
_cell_length_b                   22.154(12)
_cell_length_c                   9.972(5)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     3194(3)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1995)'
_computing_data_reduction        'XDISK (Siemens, 1995)'
_computing_molecular_graphics    'XP (Siemens, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      126(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       \w
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7953
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin et al., 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0678P)^2^+1.2711P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                5419
_reflns_number_total             7331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205163
_cod_database_fobs_code          2205163