Diaqua[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ^4^<i>N</i>]iron(III) trifluoromethanesulfonate–4-hydroxy-3-methoxybenzaldehyde–water (1/1/2)
Ben Haj Hassen, Leila; Ezzayani, Khaireddine; Rousselin, Yoann; Nasri, Habib; Acta Crystallographica Section E 70 (2014) m296–m297; doi:10.1107/S1600536814015335

data_2239758
_publ_section_title
;
 Diaqua[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-\k^4^<i>N</i>]iron(III)
 trifluoromethanesulfonate--4-hydroxy-3-methoxybenzaldehyde--water (1/1/2)
;
_journal_coeditor_code           XU5800
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m296
_journal_page_last               m297
_journal_paper_doi               10.1107/S1600536814015335
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Fe (C44 H24 Cl4 N4) (H2 O1)2] (C F3 O3 S), C8 H8 O3, 2H2 O'
_chemical_formula_moiety
'C44 H28 Cl4 Fe N4 O2 +, C F3 O3 S -, C8 H8 O3, 2(H2 O)'
_chemical_formula_sum            'C53 H40 Cl4 F3 Fe N4 O10 S'
_chemical_formula_weight         1179.60
_chemical_name_common
;
Diaqua[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-\k^4^<i>N</i>]iron(III)
trifluoromethanesulfonate--4-hydroxy-3-methoxybenzaldehyde--water (1/1/2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.9013(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9998(4)
_cell_length_b                   17.8613(6)
_cell_length_c                   26.6592(9)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.393
_cell_measurement_theta_min      2.526
_cell_volume                     5188.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Puschmann <i>et al.</i>, 2013)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaAPEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95018
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.405
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       prism
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     709
_refine_ls_number_reflns         11916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+6.1729P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                8821
_reflns_number_total             11916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5800sup1.cf
_cod_data_source_block           I
_cod_database_code               2239758
_cod_database_fobs_code          2239758
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.941