New effective synthons for supramolecular self-assembly of meso-carboxyphenylporphyrins
Diskin-Posner, Yael; Dahal, Sanjay; Goldberg, Israel; Chemical Communications  (2000) 585–; doi:10.1039/b001189o

data_7110892
_publ_section_title
;
 New effective synthons for supramolecular self-assembly of
 meso-carboxyphenylporphyrins
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              585
_journal_paper_doi               10.1039/b001189o
_journal_year                    2000
_chemical_formula_moiety
;
  (C48 H30 N4 O8).3(C9 H10 O2).(C7H5O2-).(Na+)
;
_chemical_formula_sum            'C82 H65 N4 Na O16'
_chemical_formula_weight         1385.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(18)
_cell_angle_beta                 110.521(3)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8540(3)
_cell_length_b                   32.3380(6)
_cell_length_c                   11.3580(15)
_cell_measurement_reflns_used    10388
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.9
_cell_volume                     3389.7(5)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 degree Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10388
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_colour            'shining purple'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         10388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.333
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+3.4332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                7865
_reflns_number_total             10388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001189osup1.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7110892