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_7110893
_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 H26 N4 O8 Zn2).13(C2 H6 O2)'
_chemical_formula_sum            'C74 H104 N4 O34 Zn2'
_chemical_formula_weight         1724.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.724(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.6940(8)
_cell_length_b                   19.5100(9)
_cell_length_c                   32.5980(13)
_cell_measurement_reflns_used    13909
_cell_measurement_temperature    115
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.25
_cell_volume                     17593.1(12)
_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      115
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 degrees 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    0.0802
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13909
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.628
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunks
_exptl_crystal_F_000             7264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         13909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.975
_refine_ls_shift/su_mean         0.084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                5931
_reflns_number_total             13909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001189osup1.cif
_cod_data_source_block           Compound(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110893