Crystal structure of a polymorph of <i>μ</i>-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato)iron(III)].
Peters, Morten K.; Näther, Christian; Herges, Rainer; Acta crystallographica. Section E, Crystallographic communications 75 (2019) 930–933; doi:10.1107/S2056989019007576

data_2311596
_publ_section_title
;
 Crystal structure of a polymorph of
 <i>\m</i>-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato)iron(III)].
;
_journal_coeditor_code           WM5503
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              930
_journal_page_last               933
_journal_paper_doi               10.1107/S2056989019007576
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Fe2 (C44 H28 N4) O]'
_chemical_formula_moiety         'C88 H56 Fe2 N8 O'
_chemical_formula_sum            'C88 H56 Fe2 N8 O'
_chemical_formula_weight         1353.10
_chemical_name_systematic
;
\m-Oxido-bis[(5,10,15,20-tetraphenylporphyrinato)iron(III)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                71.266(2)
_cell_angle_beta                 75.725(2)
_cell_angle_gamma                70.506(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4477(4)
_cell_length_b                   14.5325(4)
_cell_length_c                   17.9076(5)
_cell_measurement_reflns_used    37885
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.017
_cell_measurement_theta_min      1.216
_cell_volume                     3315.42(17)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14436
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.017
_diffrn_reflns_theta_min         1.216
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         14436
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+3.7143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                12017
_reflns_number_total             14436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5503sup1.cif
_cod_data_source_block           I
_cod_database_code               2311596
_shelx_hkl_checksum              17185
_shelx_res_checksum              67820
_shelxl_version_number           2.014