[5,10,15,20-Tetrakis(4-pyridyl)porphyrinato]zinc(II) acetic acid clathrate, and its unique polymeric honeycomb architecture
Sumod George; Israel Goldberg; Acta Crystallographica Section E 61 (2005) m1441–m1443; doi:10.1107/S1600536805018556

data_2206540
_publ_section_title
;
 [5,10,15,20-Tetrakis(4-pyridyl)porphyrinato]zinc(II) acetic acid
 clathrate, and its unique polymeric honeycomb architecture
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1441
_journal_page_last               m1443
_journal_paper_doi               10.1107/S1600536805018556
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C10 H6 N2)]4, 1.6C2 H4 O2'
_chemical_formula_moiety         'C40 H24 N8 Zn, 1.61C2 H4 O2'
_chemical_formula_sum            'C43.22 H30.44 N8 O3.22 Zn'
_chemical_formula_weight         778.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   33.0359(2)
_cell_length_b                   33.0359(2)
_cell_length_c                   9.0191(3)
_cell_measurement_reflns_used    8992
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.14
_cell_volume                     8524.4(3)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius , 1999)'
_computing_data_reduction        Denzo
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996),      MERCURY (Bruno <i>et al.</i>,
2002) and              DS ViewerPro (Accelrys, 2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens <i>et al.</i>, 1996)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21174
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red--violet
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3613.7
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4514
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0988P)^2^+2.8002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                3055
_reflns_number_total             4514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2206540
_cod_database_fobs_code          2206540