Soluble Poly(diacetylene)s Using the Perfluorophenyl-Phenyl Motif as a Supramolecular Synthon
Rui Xu; W. Bernd Schweizer; Holger Frauenrath; Journal of the American Chemical Society 130 (2008) 11437–11445; doi:10.1021/ja802964a

data_4108239
_publ_section_title
;
 Soluble Poly(diacetylene)s Using the Perfluorophenyl-Phenyl Motif as a
 Supramolecular Synthon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11437
_journal_page_last               11445
_journal_paper_doi               10.1021/ja802964a
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'Frauenrath group'
_chemical_formula_moiety         'C32 H33 F5 O5'
_chemical_formula_sum            'C32 H33 F5 O5'
_chemical_formula_weight         592.58
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   calc
_atom_sites_solution_primary     'from 2c'
_atom_sites_solution_secondary   'difference fourier'
_cell_angle_alpha                87.0200(9)
_cell_angle_beta                 87.0300(8)
_cell_angle_gamma                86.460(1)
_cell_formula_units_Z            2
_cell_length_a                   5.9280(4)
_cell_length_b                   7.4870(5)
_cell_length_c                   32.386(1)
_cell_measurement_temperature    223
_cell_volume                     1431.00(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine focused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            3641
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         24.1
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.010
_refine_ls_extinction_method     ' ?'
_refine_ls_goodness_of_fit_ref   5.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3898
_refine_ls_R_factor_gt           0.3575
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_ref         0.7172
_reflns_number_gt                1916
_reflns_number_total             2580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802964a-file008.cif
_cod_data_source_block           2c_Polymer
_cod_database_code               4108239