Bipolar AIE-active luminogens comprised of an oxadiazole core and terminal TPE moieties as a new type of host for doped electroluminescence
Jing Huang; Xiao Yang; Xianjie Li; Pengyu Chen; Runli Tang; Feng Li; Ping Lu; Yuguang Ma; Lei Wang; Jingui Qin; Qianqian Li; Zhen Li; Chem.Commun. 48 (2012) 9586–; doi:10.1039/c2cc34966c

data_7108350
_publ_section_title
;
 Bipolar AIE-active luminogens comprised of an oxadiazole core and
 terminal TPE moieties as a new type of host for doped electroluminescence
;
_journal_name_full               Chem.Commun.
_journal_page_first              9586
_journal_paper_doi               10.1039/c2cc34966c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C66 H46 N2 O'
_chemical_formula_weight         883.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.452(3)
_cell_length_b                   12.462(3)
_cell_length_c                   26.864(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5173.0(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.1373
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43409
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.017
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1943P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.3177
_reflns_number_gt                3986
_reflns_number_total             11509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34966c.txt
_cod_data_source_block           45d2
_cod_depositor_comments
;

2018-02-22
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_cell_volume        5173.1(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_units_Z    1
_cod_database_code               7108350