Bis(1-phenylimidazole)[5,10,15,20-tetrakis(2-pivalamidophenyl)porphinato]iron(III) trifluoromethanesulfonate chlorobenzene disolvate
Li, Jianfeng; Oliver, Allen G.; Scheidt, W. Robert; IUCrData 4 (2019) x190015–; doi:10.1107/S2414314619000154

data_1550482
_publ_section_title
;
 Bis(1-phenylimidazole)[5,10,15,20-tetrakis(2-pivalamidophenyl)porphinato]iron(III)
 trifluoromethanesulfonate chlorobenzene disolvate
;
_journal_coeditor_code           PK4022
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190015
_journal_paper_doi               10.1107/S2414314619000154
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac
'[Fe (C64 H64 N8 O4) (C9 H8 N2)2] (C F3 O3 S) , 2C6 H5 Cl'
_chemical_formula_moiety         'C82 H80 Fe N12 O4, C F3 O3 S, 2(C6 H5 Cl)'
_chemical_formula_sum            'C95 H90 Cl2 F3 Fe N12 O7 S'
_chemical_formula_weight         1727.59
_chemical_name_common            FeIIITpivPP1-PhyIm2-Triflate
_chemical_name_systematic
'Bis(1-phenylimidazole)[5,10,15,20-tetrakis(2-pivalamidophenyl)porphinato]iron(III) trifluoromethanesulfonate chlorobenzene disolvate'
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                88.061(2)
_cell_angle_beta                 72.058(2)
_cell_angle_gamma                77.104(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2257(4)
_cell_length_b                   19.3422(8)
_cell_length_c                   19.5199(8)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.2623
_cell_volume                     4277.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            113863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.889
_diffrn_reflns_theta_min         1.081
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       needle
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.681
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         18189
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0436P)^2^+5.9854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                12915
_reflns_number_total             18189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4022sup1.cif
_cod_data_source_block           I
_cod_database_code               1550482
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              60247
_shelx_res_checksum              45155
_cod_database_fobs_code 1550482