Supramolecular assembly of (methanol)[10,15,20-tris(4-cyanophenyl)-5-(4-pyridyl)porphyrinato]zinc(II) by intermolecular hydrogen bonding and weak coordination
Sankar Muniappan; Sophia Lipstman; Israel Goldberg; Acta Crystallographica Section C 62 (2006) m477–m479; doi:10.1107/S0108270106034986

data_2015603
_publ_section_title
;
 Supramolecular assembly of
 (methanol)[10,15,20-tris(4-cyanophenyl)-5-(4-pyridyl)porphyrinato]zinc(II)
 by intermolecular hydrogen bonding and weak coordination
;
_journal_coeditor_code           GD3047
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m477
_journal_page_last               m479
_journal_paper_doi               10.1107/S0108270106034986
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C46 H24 N8) (C1 H4 O1)]'
_chemical_formula_moiety         'C47 H28 N8 O Zn'
_chemical_formula_sum            'C47 H28 N8 O Zn'
_chemical_formula_weight         786.14
_chemical_name_systematic
;
(methanol)[10,15,20-tris(4-cyanophenyl)-5-(4-pyridyl)porphyrinato]zinc(II)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.422(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2505(4)
_cell_length_b                   9.6600(5)
_cell_length_c                   21.1032(10)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.41
_cell_volume                     1848.43(15)
_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 (Macrae <i>et al.</i>,  2006)
;
_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 12.8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17749
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.547
_refine_ls_abs_structure_details 'Flack (1983), with 2936 Friedel pairs'
_refine_ls_abs_structure_Flack   0.381(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7371
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0348P)^2^+3.736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                6328
_reflns_number_total             7371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2015603
_cod_database_fobs_code          2015603