[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trifluoromethanesulfonato-κ<i>O</i>)iron(III)
Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 67 (2011) m268–; doi:10.1107/S1600536811001395

data_2228990
_publ_section_title
;
 [5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trifluoromethanesulfonato-\k<i>O</i>)iron(III)
;
_journal_coeditor_code           BV2171
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m268
_journal_paper_doi               10.1107/S1600536811001395
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C F3 O3 S) (C48 H36 N4 O4)]'
_chemical_formula_moiety         'C49 H36 F3 Fe N4 O7 S'
_chemical_formula_sum            'C49 H36 F3 Fe N4 O7 S'
_chemical_formula_weight         937.73
_chemical_name_systematic
;
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](trifluoromethanesulfonato-
\k<i>O</i>)iron(III)
;
_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                90.080(2)
_cell_angle_beta                 112.534(2)
_cell_angle_gamma                103.483(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5265(14)
_cell_length_b                   13.2725(16)
_cell_length_c                   14.0220(17)
_cell_measurement_reflns_used    5786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.35
_cell_volume                     2083.2(4)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            25055
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.7965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+3.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                6693
_reflns_number_total             8187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2171.cif
_cod_data_source_block           I
_cod_database_code               2228990
_cod_database_fobs_code          2228990