Crystal Structure of a Highly Luminescent Slice Crystal Grown in the Vapor Phase: A New Polymorph of 2,5-Diphenyl-1,4-distyrylbenzene
Xie, Zengqi; Wang, Huan; Li, Feng; Xie, Weijie; Liu, Linlin; Yang, Bing; Ye, Ling; Ma, Yuguang; Crystal Growth & Design 7 (2007) 2512–; doi:10.1021/cg070270u

data_4504304
_publ_section_title
;
 Crystal Structure of a Highly Luminescent Slice Crystal Grown in the
 Vapor Phase: A New Polymorph of 2,5-Diphenyl-1,4-distyrylbenzene
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2512
_journal_paper_doi               10.1021/cg070270u
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C34 H26'
_chemical_formula_weight         434.55
_chemical_name_common            Trans-DPDSB
_chemical_name_systematic        Trans,trans-2,5-Diphenyl-1,4-distyrylbenzene
_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                80.01(3)
_cell_angle_beta                 83.27(3)
_cell_angle_gamma                83.93(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6687(13)
_cell_length_b                   8.0335(16)
_cell_length_c                   11.706(2)
_cell_measurement_temperature    293(2)
_cell_volume                     611.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6085
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8197
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0696P)^2^+0.0265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                1722
_reflns_number_total             2779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070270u-file001.cif
_cod_data_source_block           xzq06-10
_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_sg_symbol_H-M      P-1
_cod_database_code               4504304