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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/52/4505234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4505234
loop_
_publ_author_name
'Xie, Zengqi'
'Liu, Linlin'
'Yang, Bing'
'Yang, Guangdi'
'Ye, Ling'
'Li, Min'
'Ma, Yuguang'
_publ_section_title
;
 Polymorphism of 2,5-Diphenyl-1,4-distyrylbenzene with Two cis Double
 Bonds:  The Essential Role of Aromatic CH/π Hydrogen Bonds
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1959
_journal_paper_doi               10.1021/cg0502441
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         C34H26
_chemical_formula_sum            'C34 H26'
_chemical_formula_weight         434.55
_chemical_name_common            Cis-DPDSB
_chemical_name_systematic        Cis,cis-2,5-Diphenyl-1,4-distyrylbenzene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                72.744(3)
_cell_angle_beta                 72.976(3)
_cell_angle_gamma                74.679(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5099(7)
_cell_length_b                   9.1405(11)
_cell_length_c                   10.2177(13)
_cell_measurement_temperature    293(2)
_cell_volume                     628.27(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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    0.0251
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2641
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.302
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.063(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0506
_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/[σ²(Fo²)+(0.1104P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                1857
_reflns_number_total             2641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0502441si20050601_110002.cif
_cod_data_source_block           cisbeta
_cod_original_cell_volume        628.27(12)
_cod_database_code               4505234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
C17 C 0.0524(3) -0.1711(2) 0.1268(2) 0.0517(5) Uani 1 1 d
H17 H 0.089(3) -0.172(2) 0.027(2) 0.065(6) Uiso 1 1 d
C16 C -0.1048(3) -0.2316(3) 0.2144(2) 0.0638(6) Uani 1 1 d
H16 H -0.182(3) -0.266(3) 0.169(3) 0.088(7) Uiso 1 1 d
C15 C -0.1534(3) -0.2352(3) 0.3545(2) 0.0671(6) Uani 1 1 d
H15 H -0.265(3) -0.272(3) 0.414(2) 0.076(6) Uiso 1 1 d
C14 C -0.0451(3) -0.1783(2) 0.4082(2) 0.0629(5) Uani 1 1 d
H14 H -0.083(3) -0.174(3) 0.507(3) 0.082(7) Uiso 1 1 d
C13 C 0.1105(3) -0.1165(2) 0.32142(18) 0.0501(4) Uani 1 1 d
H13 H 0.190(3) -0.075(2) 0.359(2) 0.057(5) Uiso 1 1 d
C12 C 0.1615(2) -0.11195(17) 0.17945(16) 0.0402(4) Uani 1 1 d
H11 H 0.529(3) 0.106(3) 0.274(2) 0.063(5) Uiso 1 1 d
C11 C 0.5219(3) 0.2063(2) 0.2860(2) 0.0555(5) Uani 1 1 d
H10 H 0.761(3) 0.150(3) 0.349(2) 0.077(7) Uiso 1 1 d
C10 C 0.6646(3) 0.2296(3) 0.3334(3) 0.0735(6) Uani 1 1 d
H9 H 0.761(4) 0.397(3) 0.384(3) 0.101(8) Uiso 1 1 d
C9 C 0.6621(3) 0.3734(3) 0.3508(3) 0.0761(7) Uani 1 1 d
H8 H 0.507(3) 0.600(3) 0.340(3) 0.086(7) Uiso 1 1 d
C8 C 0.5185(3) 0.4943(3) 0.3213(3) 0.0703(6) Uani 1 1 d
H7 H 0.266(3) 0.558(3) 0.258(2) 0.061(5) Uiso 1 1 d
C7 C 0.3752(3) 0.4720(2) 0.2755(2) 0.0545(5) Uani 1 1 d
H5 H 0.096(3) 0.387(2) 0.2381(19) 0.052(5) Uiso 1 1 d
C6 C 0.3758(2) 0.32802(18) 0.25466(16) 0.0421(4) Uani 1 1 d
H4 H 0.077(3) 0.211(2) 0.1301(19) 0.054(5) Uiso 1 1 d
C5 C 0.2139(2) 0.31219(18) 0.21015(18) 0.0444(4) Uani 1 1 d
H1A H 0.460(2) -0.255(2) 0.0217(18) 0.048(4) Uiso 1 1 d
C4 C 0.2028(2) 0.21151(19) 0.14343(18) 0.0453(4) Uani 1 1 d
C2 C 0.3571(2) 0.09900(18) 0.07671(16) 0.0400(4) Uani 1 1 d
C3 C 0.3337(2) -0.05113(17) 0.08609(15) 0.0388(4) Uani 1 1 d
C1A C 0.4754(2) -0.14655(17) 0.01026(16) 0.0414(4) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C12 C17 C16 120.90(17) . .
C15 C16 C17 120.43(18) . .
C16 C15 C14 119.18(17) . .
C15 C14 C13 120.73(19) . .
C12 C13 C14 120.81(17) . .
C13 C12 C17 117.95(14) . .
C13 C12 C3 121.12(14) . .
C17 C12 C3 120.88(14) . .
C6 C11 C10 120.17(18) . .
C9 C10 C11 120.7(2) . .
C8 C9 C10 119.9(2) . .
C9 C8 C7 119.8(2) . .
C8 C7 C6 121.53(19) . .
C11 C6 C7 117.85(16) . .
C11 C6 C5 123.84(15) . .
C7 C6 C5 118.17(15) . .
C4 C5 C6 129.81(15) . .
C5 C4 C2 128.95(15) . .
C3 C2 C1A 118.04(14) . 2_655
C3 C2 C4 121.61(13) . .
C1A C2 C4 120.03(13) 2_655 .
C1A C3 C2 119.32(13) . .
C1A C3 C12 119.40(13) . .
C2 C3 C12 121.25(13) . .
C3 C1A C2 122.64(13) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C17 C12 1.384(2) .
C17 C16 1.391(2) .
C16 C15 1.362(3) .
C15 C14 1.373(3) .
C14 C13 1.384(2) .
C13 C12 1.378(2) .
C12 C3 1.4950(19) .
C11 C6 1.376(2) .
C11 C10 1.383(3) .
C10 C9 1.373(3) .
C9 C8 1.356(3) .
C8 C7 1.374(3) .
C7 C6 1.393(2) .
C6 C5 1.470(2) .
C5 C4 1.328(2) .
C4 C2 1.479(2) .
C2 C3 1.401(2) .
C2 C1A 1.402(2) 2_655
C3 C1A 1.386(2) .
C1A C2 1.402(2) 2_655
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101421752
