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_1505754
_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 H22 F4'
_chemical_formula_weight         506.52
_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                67.07(3)
_cell_angle_beta                 88.05(3)
_cell_angle_gamma                66.99(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0544(16)
_cell_length_b                   8.7247(17)
_cell_length_c                   10.764(2)
_cell_measurement_temperature    293(2)
_cell_volume                     634.9(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6314
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.1551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                1613
_reflns_number_total             2880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp064069qsi20060629_045824.cif
_cod_data_source_block           cis-4f
_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        634.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505754