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_4108235
_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_formula_moiety         'C32 H38 O6, C20 H4 F10 O4'
_chemical_formula_sum            'C52 H42 F10 O10'
_chemical_formula_weight         1016.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.839(1)
_cell_angle_beta                 90.534(1)
_cell_angle_gamma                93.184(1)
_cell_formula_units_Z            1
_cell_length_a                   5.9343(1)
_cell_length_b                   7.4644(1)
_cell_length_c                   27.3032(5)
_cell_measurement_reflns_used    13849
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.26
_cell_volume                     1196.10(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo + Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson,1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et Al., 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7965
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       'Cut fragment'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+0.6791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                3461
_reflns_number_total             4660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802964a-file004.cif
_cod_data_source_block           1b_3
_cod_database_code               4108235