(2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate
Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 69 (2013) m530–m531; doi:10.1107/S1600536813021880

data_2238657
_publ_section_title
;
 (2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III)
 cyclohexane monosolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m530
_journal_page_last               m531
_journal_paper_doi               10.1107/S1600536813021880
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe (C6 H F4 O) (C48 H36 N4 O4)], C6 H12'
_chemical_formula_moiety         'C54 H37 F4 Fe N4 O5, C6 H12'
_chemical_formula_sum            'C60 H49 F4 Fe N4 O5'
_chemical_formula_weight         1037.88
_chemical_name_systematic
'(2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                90.984(7)
_cell_angle_beta                 103.010(8)
_cell_angle_gamma                103.869(8)
_cell_formula_units_Z            2
_cell_length_a                   10.294(3)
_cell_length_b                   15.617(5)
_cell_length_c                   16.082(5)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.3
_cell_volume                     2438.6(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33926
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         1.944
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prism
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         12007
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                8303
_reflns_number_total             12007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ng5339.cif
_cod_data_source_block           I
_cod_database_code               2238657
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.924
_shelx_hkl_checksum              57985
_shelx_res_checksum              44177
_shelxl_version_number           2.013