Porphyrin networks. Synthesis and supramolecular self-assembly of 5,10,15-tri(4-hydroxyphenyl)-20-(2-quinolyl) metalloporphyrins
Vinodu, Mikki; Goldberg, Israel; CrystEngComm 5 (2003) 490–; doi:10.1039/b314629d

data_7216269
_publ_section_title
;
 Porphyrin networks. Synthesis and supramolecular self-assembly of
 5,10,15-tri(4-hydroxyphenyl)-20-(2-quinolyl) metalloporphyrins
;
_journal_issue                   87
_journal_name_full               CrystEngComm
_journal_page_first              490
_journal_paper_doi               10.1039/b314629d
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         '(C47 H29 N5 O3 Zn), (H2 O), 3(C6 H5 N O2)'
_chemical_formula_sum            'C65 H46 N8 O10 Zn'
_chemical_formula_weight         1164.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 109.4380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1880(4)
_cell_length_b                   19.6060(5)
_cell_length_c                   18.2030(5)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.08
_cell_volume                     5448.0(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-III & Mercury'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi 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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31748
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     796
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.189
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+2.7984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                7039
_reflns_number_total             9548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314629d.txt
_cod_data_source_block           Complex-2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7216269