5,10,15,20-Tetrakis(4-pyridyl)porphyrin tris(acetic acid) clathrate
Sumod George; Israel Goldberg; Acta Crystallographica Section E 61 (2005) o1973–o1975; doi:10.1107/S1600536805016867

data_2206270
_publ_section_title
;
 5,10,15,20-Tetrakis(4-pyridyl)porphyrin tris(acetic acid) clathrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1973
_journal_page_last               o1975
_journal_paper_doi               10.1107/S1600536805016867
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C40 H26 N8, 3C2 H4 O2'
_chemical_formula_moiety         'C40 H26 N8, 3C2 H4 O2'
_chemical_formula_sum            'C46 H38 N8 O6'
_chemical_formula_weight         798.84
_chemical_name_systematic
;
5,10,15,20-Tetrakis(4-pyridyl)porphyrin triacetic acid clathrate
;
_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                92.2350(12)
_cell_angle_beta                 106.5621(10)
_cell_angle_gamma                94.8600(12)
_cell_formula_units_Z            2
_cell_length_a                   10.4672(2)
_cell_length_b                   11.2549(2)
_cell_length_c                   17.1109(4)
_cell_measurement_reflns_used    6720
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.04
_cell_volume                     1921.00(7)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        Denzo
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and MERCURY (Bruno <i>et al.</i>,
2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 56
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1\% \f and \w'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20904
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.4868P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                6790
_reflns_number_total             8806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6086.cif
_cod_data_source_block           I
_cod_database_code               2206270
_cod_database_fobs_code          2206270