Aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cadmium(II)–18-crown-6 (1/1)
Toumi, Hamza; Belghith, Yassine; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 69 (2013) m354–m355; doi:10.1107/S160053681301489X

data_2238289
_publ_section_title
;
 Aqua(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)cadmium(II)--18-crown-6
 (1/1)
;
_journal_coeditor_code           XU5709
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m354
_journal_page_last               m355
_journal_paper_doi               10.1107/S160053681301489X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C44 H28 N4) (H2 O1)], C12 H24 O6'
_chemical_formula_moiety         'C44 H30 Cd N4 O, C12 H24 O6'
_chemical_formula_sum            'C56 H54 Cd N4 O7'
_chemical_formula_weight         1007.42
_chemical_name_systematic
;
Aqua(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)cadmium--18-crown-6
(1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1956(2)
_cell_length_b                   17.0918(2)
_cell_length_c                   17.3903(2)
_cell_measurement_reflns_used    20195
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      3.04
_cell_volume                     4902.72(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_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      173.00(14)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53048
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10009
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+3.9972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                8403
_reflns_number_total             10009
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5709.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238289
_cod_database_fobs_code          2238289