(5,10,15,20-Tetraphenylporphyrinato-κ^4^<i>N</i>)zinc–18-crown-6 (1/1)
Denden, Zouhour; Bel Haj Hassen, Leila; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 69 (2013) m444–m445; doi:10.1107/S1600536813018126

data_2238371
_publ_section_title
;
 (5,10,15,20-Tetraphenylporphyrinato-\k^4^<i>N</i>)zinc--18-crown-6 (1/1)
;
_journal_coeditor_code           HY2633
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m444
_journal_page_last               m445
_journal_paper_doi               10.1107/S1600536813018126
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C44 H28 N4)], C12 H24 O6'
_chemical_formula_moiety         'C44 H28 N4 Zn, C12 H24 O6'
_chemical_formula_sum            'C56 H52 N4 O6 Zn'
_chemical_formula_weight         942.39
_chemical_name_common
;
(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)zinc (18-crown-6)
;
_chemical_name_systematic
;
(5,10,15,20-Tetraphenylporphyrinato-\k^4^<i>N</i>)zinc--18-crown-6 (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.384(3)
_cell_angle_beta                 105.912(3)
_cell_angle_gamma                108.096(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2170(3)
_cell_length_b                   11.1190(4)
_cell_length_c                   11.8243(3)
_cell_measurement_reflns_used    13909
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.067
_cell_measurement_theta_min      3.267
_cell_volume                     1143.23(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22963
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.669
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4503
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.5621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                3774
_reflns_number_total             4503
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2633.cif
_cod_data_source_block           I
_cod_database_code               2238371
_cod_database_fobs_code          2238371