Diaqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)magnesium‒18-crown-6 (1/1)
Ezzayani, Khaireddine; Nasri, Soumaya; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib; Acta Crystallographica Section E 69 (2013) m114–m115; doi:10.1107/S1600536813001219

data_2237430
_publ_section_title
;
 Diaqua(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)magnesium--18-crown-6
 (1/1)
;
_journal_coeditor_code           XU5669
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m114
_journal_page_last               m115
_journal_paper_doi               10.1107/S1600536813001219
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mg (C44 H28 N4) (H2 O)2], C12 H24 O6'
_chemical_formula_moiety         'C44 H32 Mg N4 O2, C12 H24 O6'
_chemical_formula_sum            'C56 H56 Mg N4 O8'
_chemical_formula_weight         937.36
_chemical_name_common
;
Diaqua(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)magnesium--
18-crown-6 (1/1)
;
_chemical_name_systematic
;
Diaqua(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)magnesium--
1,4,7,10,13,16-hexaoxacyclooctadecane (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                86.894(3)
_cell_angle_beta                 75.163(3)
_cell_angle_gamma                79.529(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1440(3)
_cell_length_b                   12.3080(4)
_cell_length_c                   12.4170(4)
_cell_measurement_reflns_used    14229
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.3663
_cell_measurement_theta_min      2.8575
_cell_volume                     1183.06(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_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 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Sapphire1)'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23613
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.280
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0568P)^2^+0.6503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4013
_reflns_number_total             4650
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5669.cif
_cod_data_source_block           I
_cod_database_code               2237430
_cod_database_fobs_code          2237430