Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ^4^<i>N</i>]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)‒18-crown-6 (1/2)
Ben Haj Hassen, Leila; Denden, Zouhour; Rousselin, Yoann; Nasri, Habib; Acta Crystallographica Section E 71 (2015) m215–m216; doi:10.1107/S2056989015021039

data_2241513
_publ_section_title
;
 Crystal structure of
 diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-\k^4^<i>N</i>]iron(III)
 diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)--18-crown-6
 (1/2)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m215
_journal_page_last               m216
_journal_paper_doi               10.1107/S2056989015021039
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
;
[Fe (C48 H36 N4 O4) (H2 O)2] [K (C12 H24 O6) (H2 O)2] (C F3 S O3)2, 2C12 H24 O6
;
_chemical_formula_moiety
'C48 H40 Fe N4 O6 +, C12 H28 K O8 +, 2(C F3 O3 S -), 2(C12 H24 O6)'
_chemical_formula_sum            'C86 H116 F6 Fe K N4 O32 S2'
_chemical_formula_weight         1990.89
_chemical_name_systematic
;Diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-\k^4^<i>N</i>]iron(III)
diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate--18-crown-6 (1/2)
;
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                84.081(3)
_cell_angle_beta                 72.567(2)
_cell_angle_gamma                64.895(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1294(4)
_cell_length_b                   14.1636(6)
_cell_length_c                   15.5934(5)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.572
_cell_measurement_theta_min      2.642
_cell_volume                     2313.50(15)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2013)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2013)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEXII'
_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  0.0332
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63523
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         1.369
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       cube
_exptl_crystal_F_000             1047
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.565
_refine_diff_density_min         -1.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0677P)^2^+3.3297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                8615
_reflns_number_total             10707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            im2471sup1.cif
_cod_data_source_block           I
_cod_database_code               2241513
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.845
_shelx_hkl_checksum              82181
_shelx_res_checksum              58037
_shelxl_version_number           .2013
_cod_database_fobs_code 2241513