Hydrogen-bonded supramolecular arrays of aqua[20-(4-carboxyphenyl)-5,10,15-triphenylporphyrinato]zinc(II) in crystals of its nitrobenzene disolvate
Sophia Lipstman; Sankar Muniappan; Israel Goldberg; Acta Crystallographica Section C 62 (2006) m538–m540; doi:10.1107/S0108270106038996

data_2015657
_publ_section_title
;
 Hydrogen-bonded supramolecular arrays of
 aqua[20-(4-carboxyphenyl)-5,10,15-triphenylporphyrinato]zinc(II) in
 crystals of its nitrobenzene disolvate
;
_journal_coeditor_code           SF3019
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m538
_journal_page_last               m540
_journal_paper_doi               10.1107/S0108270106038996
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C45 H28 N4 O2) (H2 O)], 2C6 H5 N O2'
_chemical_formula_moiety         'C45 H30 N4 O3 Zn, 2C6 H5 N O2'
_chemical_formula_sum            'C57 H40 N6 O7 Zn'
_chemical_formula_weight         986.32
_chemical_name_systematic
;
aqua[20-(4-carboxyphenyl)-5,10,15-triphenylporphyrinato]zinc(II)
nitrobenzene disolvate
;
_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                78.1094(5)
_cell_angle_beta                 69.5983(6)
_cell_angle_gamma                68.0862(6)
_cell_formula_units_Z            2
_cell_length_a                   12.3796(2)
_cell_length_b                   13.4467(2)
_cell_length_c                   15.5757(3)
_cell_measurement_reflns_used    8452
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.86
_cell_volume                     2245.96(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)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 \% \f and \w 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28770
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.849
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+2.0583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                7911
_reflns_number_total             10851
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3019.cif
_cod_data_source_block           I
_cod_database_code               2015657
_cod_database_fobs_code          2015657