Crystal structure of bis(2-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)(<i>meso</i>-tetra-<i>p</i>-tolylporphyrinato-κ^4^<i>N</i>)iron(III) perchlorate tetrahydrofuran sesquisolvate
Sun, Wenyan; Li, Jianfeng; Acta Crystallographica Section E 72 (2016) 1116–1120; doi:10.1107/S2056989016010562

data_2241760
_publ_section_title
;
 Crystal structure of
 bis(2-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)(<i>meso</i>-tetra-<i>p</i>-tolylporphyrinato-\k^4^<i>N</i>)iron(III)
 perchlorate tetrahydrofuran sesquisolvate
;
_journal_coeditor_code           RZ5191
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1116
_journal_page_last               1120
_journal_paper_doi               10.1107/S2056989016010562
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Fe (C48 H36 N4) (C4 H6 N2)2] Cl O4, 1.5C4 H8 O'
_chemical_formula_moiety         'C56 H48 Fe N8 +, Cl O4 -, 1.5(C4 H8 O)'
_chemical_formula_sum            'C62 H60 Cl Fe N8 O5.5'
_chemical_formula_weight         1096.48
_chemical_name_common            '[Fe(TTP)(2-MeHim)2]ClO4'
_chemical_name_systematic
;Bis(2-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)(<i>meso</i>-tetra-<i>p</i>-tolyl)porphyrinato-\k^4^<i>N</i>)iron(III) perchlorate tetrahydrofuran
sesquisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 103.5380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7161(10)
_cell_length_b                   16.6111(6)
_cell_length_c                   24.9673(8)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.1081
_cell_measurement_theta_min      2.4522
_cell_volume                     10772.2(7)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Brucker D8 QUEST System'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            120242
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_min         2.356
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.792
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         11928
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0586P)^2^+27.1309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                9751
_reflns_number_total             11928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5191sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C62 H60 Cl Fe N8 O5.50'
_cod_database_code               2241760
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              37715
_shelx_res_checksum              20381
_shelxl_version_number           2014/6
_cod_database_fobs_code 2241760