(2,3,5,6-Tetrafluorophenolato-κ<i>O</i>)(5,10,15,20-tetraphenylporphyrinato)iron(III)
Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 69 (2013) m564–m565; doi:10.1107/S160053681302607X

data_2238661
_publ_section_title
;
 (2,3,5,6-Tetrafluorophenolato-\k<i>O</i>)(5,10,15,20-tetraphenylporphyrinato)iron(III)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m564
_journal_page_last               m565
_journal_paper_doi               10.1107/S160053681302607X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe (C44 H28 N4) (C6 H F4 O)]'
_chemical_formula_moiety         'C50 H29 F4 Fe N4 O'
_chemical_formula_sum            'C50 H29 F4 Fe N4 O'
_chemical_formula_weight         833.62
_chemical_name_systematic
(2,3,5,6-Tetrafluorophenolato-\k<i>O</i>)(5,10,15,20-tetraphenylporphyrinato)iron(III)
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.510(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.287(4)
_cell_length_b                   12.676(2)
_cell_length_c                   13.339(2)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.32
_cell_volume                     3726.9(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34669
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         1.848
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       rod
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.404
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9209
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                6448
_reflns_number_total             9209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2492.cif
_cod_data_source_block           I
_cod_original_cell_volume        3727(2)
_cod_database_code               2238661
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              12454
_shelx_res_checksum              80093
_shelxl_version_number           2.013