Conjugated Polymers with Large Effective Stokes Shift: Benzobisdioxole-Based Poly(phenylene ethynylene)s
Tanmoy Dutta; Kathy B. Woody; Sean R. Parkin; Mark D. Watson; Johannes Gierschner; Journal of the American Chemical Society 131 (2009) 17321–17327; doi:10.1021/ja9068134

data_4105401
_publ_section_title
;
 Conjugated Polymers with Large Effective Stokes Shift:
 Benzobisdioxole-Based Poly(phenylene ethynylene)s
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17321
_journal_page_last               17327
_journal_paper_doi               10.1021/ja9068134
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C46 H78 O4 Si2'
_chemical_formula_sum            'C46 H78 O4 Si2'
_chemical_formula_weight         751.26
_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                85.6293(16)
_cell_angle_beta                 80.2264(18)
_cell_angle_gamma                88.770(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7557(4)
_cell_length_b                   11.6162(5)
_cell_length_c                   23.5245(11)
_cell_measurement_temperature    90.0(2)
_cell_volume                     2350.96(18)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.9615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10637
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1028
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+6.3452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.2766
_reflns_number_gt                7504
_reflns_number_total             10637
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja9068134_si_001.cif
_cod_data_source_block           k08064
_cod_database_code               4105401