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_1505751
_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            'C34 H26'
_chemical_formula_weight         434.55
_chemical_name_systematic
; 
 ? 
;
_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                97.67(3)
_cell_angle_beta                 90.92(3)
_cell_angle_gamma                96.00(3)
_cell_formula_units_Z            2
_cell_length_a                   5.4867(11)
_cell_length_b                   12.864(3)
_cell_length_c                   17.893(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.15
_cell_volume                     1244.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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    0.1637
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5280
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.562
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0102(10)
_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   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.2091
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                1828
_reflns_number_total             5280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp064069qsi20060629_045727.cif
_cod_data_source_block           cisgama
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1244.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505751