Alternating Arene−Perfluoroarene Poly(phenylene ethynylenes)
Woody, Kathy B.; Bullock, Joseph E.; Parkin, Sean R.; Watson, Mark D.; Macromolecules 40 (2007) 4470–; doi:10.1021/ma062667x

data_1505124
_publ_section_title
;
 Alternating Arene&#x2212;Perfluoroarene Poly(phenylene ethynylenes)
;
_journal_issue                   13
_journal_name_full               Macromolecules
_journal_page_first              4470
_journal_paper_doi               10.1021/ma062667x
_journal_volume                  40
_journal_year                    2007
_chemical_formula_sum            'C70 H100 F10 O4'
_chemical_formula_weight         1195.50
_space_group_IT_number           2
_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                92.9600(5)
_cell_angle_beta                 96.2200(5)
_cell_angle_gamma                94.3450(5)
_cell_formula_units_Z            1
_cell_length_a                   7.47600(10)
_cell_length_b                   10.07500(10)
_cell_length_c                   21.8710(3)
_cell_measurement_temperature    90(2)
_cell_volume                     1629.96(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14892
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9727
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.0644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                5630
_reflns_number_total             7465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma062667xsi20061120_093618.cif
_cod_data_source_block           k04139
_cod_database_code               1505124