Crystal structure of bis(benzylamine-κ<i>N</i>)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ^4^<i>N</i>]iron(II) <i>n</i>-hexane monosolvate
Dhifaoui, Selma; Harhouri, Wafa; Bujacz, Anna; Nasri, Habib; Acta Crystallographica Section E 72 (2016) 102–105; doi:10.1107/S2056989015024135

data_2241444
_publ_section_title
;
 Crystal structure of
 bis(benzylamine-\k<i>N</i>)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-\k^4^<i>N</i>]iron(II)
 <i>n</i>-hexane monosolvate
;
_journal_coeditor_code           WM5253
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              102
_journal_page_last               105
_journal_paper_doi               10.1107/S2056989015024135
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Fe (C44 H24 Cl4 N4) (C7 H9 N)2], C6 H14'
_chemical_formula_moiety         'C58 H42 Cl4 Fe N6, C6 H14'
_chemical_formula_sum            'C64 H56 Cl4 Fe N6'
_chemical_formula_weight         1106.79
_chemical_name_systematic
;Bis(benzylamine-\k<i>N</i>)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-\k^4^<i>N</i>]iron(II) <i>n</i>-hexane
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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                87.918(4)
_cell_angle_beta                 82.785(4)
_cell_angle_gamma                79.815(5)
_cell_formula_units_Z            1
_cell_length_a                   10.7986(6)
_cell_length_b                   11.0555(6)
_cell_length_c                   11.4118(4)
_cell_measurement_reflns_used    10827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.900
_cell_measurement_theta_min      4.116
_cell_volume                     1330.16(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 4.1685
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with a TitanS2 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12765
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.297
_diffrn_reflns_theta_min         3.905
_exptl_absorpt_coefficient_mu    4.495
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0771P)^2^+0.8782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                4825
_reflns_number_total             5355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5253sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241444.cif.

 Adding full bibliography for 2241444.cif.
;
_cod_database_code               2241444
_cod_database_fobs_code          2241444
_shelx_hkl_checksum              28194
_shelx_res_checksum              94432
_shelxl_version_number           2.014