Confined photoactive substructures on a chiral scaffold: the design of an electroluminescent polyimide as material for PLED**
Dautel, Olivier J.; Wantz, Guillaume; Flot, David; Lere-Porte, Jean-Pierre; Moreau, Joël J. E.; Parneix, Jean-Paul; Serein-Spirau, Françoise; Vignau, Laurence; Journal of Materials Chemistry 15 (2005) 4446–; doi:10.1039/b503284a

data_7203764
_publ_section_title
;
 Confined photoactive substructures on a chiral scaffold: the design of
 an electroluminescent polyimide as material for PLED**
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4446
_journal_paper_doi               10.1039/b503284a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C54 H64 N2 O6'
_chemical_formula_weight         837.07
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.813(4)
_cell_angle_beta                 90.92(4)
_cell_angle_gamma                99.08(7)
_cell_formula_units_Z            1
_cell_length_a                   5.254(3)
_cell_length_b                   14.407(4)
_cell_length_c                   16.820(3)
_cell_measurement_reflns_used    7642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.55
_cell_volume                     1154.7(8)
_computing_cell_refinement       XDS
_computing_data_collection       ProDC
_computing_data_reduction        XDS
_computing_publication_material  'enCIFer, WinGx'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.52
_diffrn_detector_type            marCCD
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'ESRF/EMBL microdiffractometer'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.7305
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9261
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.55
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-ID13 microfocus beamline'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0658
_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^)+(0.1087P)^2^+0.8071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                4426
_reflns_number_total             4757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503284a.txt
_cod_data_source_block           do167_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203764