A nitrobenzene and dimethylformamide clathrate of (pyridine)[5,10,15-tris(4-cyanophenyl)-20-(2-quinolyl)porphyrinato]zinc(II)
Sankar Muniappan; Sophia Liptsman; Israel Goldberg; Acta Crystallographica Section E 62 (2006) m753–m756; doi:10.1107/S1600536806008026

data_2208603
_publ_section_title
;
 A nitrobenzene and dimethylformamide clathrate of
 (pyridine)[5,10,15-tris(4-cyanophenyl)-20-(2-quinolyl)porphyrinato]zinc(II)
;
_journal_coeditor_code           HB2017
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m753
_journal_page_last               m756
_journal_paper_doi               10.1107/S1600536806008026
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Zn (C50 H26 N8) (C5 H5 N)], C6 H5 N O2, C3 H7 N O'
_chemical_formula_moiety         'C55 H31 N9 Zn, C6 H5 N O2, C3 H7 N O'
_chemical_formula_sum            'C64 H43 N11 O3 Zn'
_chemical_formula_weight         1006.37
_chemical_name_systematic
;
(pyridine)[5,10,15-tris(4-cyanophenyl)-20-(2-quinolyl)porphyrinato]zinc(II)--
nitrobenzene--dimethylforrmamide (1/1/1)
;
_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                79.6017(12)
_cell_angle_beta                 72.0928(11)
_cell_angle_gamma                80.9992(16)
_cell_formula_units_Z            2
_cell_length_a                   11.2089(2)
_cell_length_b                   15.3117(3)
_cell_length_c                   17.2043(4)
_cell_measurement_reflns_used    10058
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.41
_cell_volume                     2747.42(10)
_computing_cell_refinement       'Denzo (Otwinowski and Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'Denzo (Otwinowski and Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-III (Burnett and Johnson, 1996) and
MERCURY (Bruno et al., 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. omega 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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30139
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.5255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                9650
_reflns_number_total             12778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2017.cif
_cod_data_source_block           I
_cod_database_code               2208603
_cod_database_fobs_code          2208603