Porphyrin Supermolecules: Synthesis and Self-Assembly Features of Zinc-5-(3'-pyridyl)-10,15,20-tris(4'-hydroxyphenyl)porphyrin
Mikki Vinodu; Zafra Stein; Israel Goldberg; Inorganic Chemistry 43 (2004) 7582–7584; doi:10.1021/ic049374+

data_4327416
_publ_section_title
;
 Porphyrin Supermolecules: Synthesis and Self-Assembly Features of
 Zinc-5-(3'-pyridyl)-10,15,20-tris(4'-hydroxyphenyl)porphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7582
_journal_page_last               7584
_journal_paper_doi               10.1021/ic049374+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '4(C43 H27 N5 O3 Zn), 12(C6 H5 N O2)'
_chemical_formula_sum            'C244 H168 N32 O36 Zn4'
_chemical_formula_weight         4385.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.6400(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3740(2)
_cell_length_b                   29.0110(3)
_cell_length_c                   31.4250(4)
_cell_measurement_reflns_used    20432
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      1.59
_cell_volume                     22176.2(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 deg. Phi & 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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            89932
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       chunks
_exptl_crystal_F_000             9056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2406
_refine_ls_number_reflns         37399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.264
_refine_ls_shift/su_mean         0.087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                20432
_reflns_number_total             37399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493742Bsi20040513_113622.cif
_cod_data_source_block           mi38
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327416