A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.
Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang; The journal of physical chemistry. B 110 (2006) 20993–21000; doi:10.1021/jp064069q

data_1505753
_publ_section_title
;
 A class of nonplanar conjugated compounds with aggregation-induced
 emission: structural and optical properties of
 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.
;
_journal_issue                   42
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              20993
_journal_page_last               21000
_journal_paper_doi               10.1021/jp064069q
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C36 H30'
_chemical_formula_weight         462.60
_chemical_name_common            cis-DPDMSB
_chemical_name_systematic
cis,cis-2,5-Diphenyl-1,4-di-p-methylstyrylbenzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.230(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9754(5)
_cell_length_b                   10.8854(9)
_cell_length_c                   25.8049(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2773.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1574
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            5934
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       0.0317(12)
_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   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.130
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                1775
_reflns_number_total             5934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp064069qsi20060629_045800.cif
_cod_data_source_block           me1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1505753