Hydrogen-bonded supramolecular lattice of the 1:3:4 complex between [5,10,15,20-<i>meso</i>-tetrakis(4-hydroxyphenyl)porphyrinato-κ^4^<i>N</i>]zinc(II), dibenzo-24-crown-8 and methanol
Yael Diskin-Posner; Goutam Kumar Patra; Israel Goldberg; Acta Crystallographica Section C 58 (2002) m344–m346; doi:10.1107/S010827010200776X

data_2012756
_publ_section_title
;Hydrogen-bonded supramolecular lattice of the 1:3:4 complex between
 [5,10,15,20-<i>meso</i>-tetrakis(4-hydroxyphenyl)porphyrinato-\k^4^<i>N</i>]zinc(II),
 dibenzo-24-crown-8 and methanol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m344
_journal_page_last               m346
_journal_paper_doi               10.1107/S010827010200776X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Zn (C44 H28 N4 O4)], 3C24 H32 O8, 4C H4 O'
_chemical_formula_moiety         'C44 H28 N4 O4 Zn, 3C24 H32 O8, 4C H4 O'
_chemical_formula_sum            'C120 H140 N4 O32 Zn'
_chemical_formula_weight         2215.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_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                86.2858(10)
_cell_angle_beta                 77.9955(13)
_cell_angle_gamma                73.932(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2643(3)
_cell_length_b                   13.4878(4)
_cell_length_c                   21.1227(8)
_cell_measurement_reflns_used    18559
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      1.85
_cell_volume                     2748.51(16)
_computing_cell_refinement       'DENZO (Otwinowski, 1985)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.8\% \f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.549
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.477(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         15453
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0644P)^2^+4.9932P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                13092
_reflns_number_total             15453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1198.cif
_cod_data_source_block           I
_cod_original_cell_volume        2748.51(15)
_cod_database_code               2012756
_cod_database_fobs_code          2012756