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#$Date: 2016-03-24 02:35:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179587 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/52/4505235.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_4505235
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_sum            'C34 H26'
_chemical_formula_weight         434.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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                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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0226P)²+0.0000P] where P=(Fo²+2Fc²)/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            cg0502441si20050601_110016.cif
_cod_data_source_block           cisgama
_cod_original_cell_volume        1244.2(4)
_cod_database_code               4505235
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 0.8026(6) 1.2364(3) 0.41918(17) 0.0571(9) Uani 1 1 d
C17' C 0.2642(7) 1.2612(3) 0.10925(19) 0.0631(10) Uani 1 1 d
H17 H 0.677(4) 1.2630(19) 0.4472(12) 0.039(8) Uiso 1 1 d
H17' H 0.136(4) 1.2774(18) 0.0883(13) 0.035(8) Uiso 1 1 d
C16 C 0.9602(7) 1.3016(3) 0.38142(19) 0.0632(9) Uani 1 1 d
C16' C 0.4154(7) 1.3371(3) 0.15520(19) 0.0718(10) Uani 1 1 d
H16 H 0.922(5) 1.379(2) 0.3863(14) 0.084(10) Uiso 1 1 d
H16' H 0.387(5) 1.415(2) 0.1564(13) 0.069(9) Uiso 1 1 d
C15 C 1.1491(7) 1.2610(3) 0.34250(19) 0.0648(10) Uani 1 1 d
C15' C 0.6087(7) 1.3091(3) 0.1937(2) 0.0725(11) Uani 1 1 d
H15 H 1.261(5) 1.301(2) 0.3199(14) 0.061(10) Uiso 1 1 d
H15' H 0.719(5) 1.360(2) 0.2249(15) 0.080(11) Uiso 1 1 d
C14 C 1.1848(6) 1.1576(3) 0.34083(18) 0.0613(9) Uani 1 1 d
C14' C 0.6543(6) 1.2064(3) 0.1875(2) 0.0751(11) Uani 1 1 d
H14 H 1.312(5) 1.120(2) 0.3022(15) 0.088(10) Uiso 1 1 d
H14' H 0.782(5) 1.181(2) 0.2185(15) 0.087(11) Uiso 1 1 d
C13 C 1.0230(6) 1.0920(3) 0.37783(16) 0.0536(8) Uani 1 1 d
C13' C 0.5000(6) 1.1310(3) 0.1425(2) 0.0661(10) Uani 1 1 d
H13 H 1.051(4) 1.0212(18) 0.3747(11) 0.028(6) Uiso 1 1 d
H13' H 0.531(4) 1.062(2) 0.1343(13) 0.050(9) Uiso 1 1 d
C12 C 0.8294(5) 1.1301(2) 0.41734(15) 0.0455(7) Uani 1 1 d
C12' C 0.3039(5) 1.1568(2) 0.10253(15) 0.0508(8) Uani 1 1 d
H11 H 0.833(6) 0.776(3) 0.419(2) 0.124(16) Uiso 1 1 d
H11' H 0.359(7) 0.831(3) 0.068(2) 0.168(19) Uiso 1 1 d
C11 C 0.7116(8) 0.7188(4) 0.4020(2) 0.0810(12) Uani 1 1 d
C11' C 0.2803(7) 0.7625(4) 0.0869(2) 0.0770(11) Uani 1 1 d
H10 H 0.824(7) 0.618(3) 0.479(2) 0.158(16) Uiso 1 1 d
H10' H 0.436(6) 0.663(3) 0.0086(19) 0.120(15) Uiso 1 1 d
C10 C 0.7038(9) 0.6213(4) 0.4304(3) 0.1039(15) Uani 1 1 d
C10' C 0.3277(9) 0.6659(4) 0.0511(2) 0.0942(14) Uani 1 1 d
H9 H 0.555(7) 0.475(3) 0.421(2) 0.128(14) Uiso 1 1 d
H9' H 0.224(6) 0.510(3) 0.0443(18) 0.103(15) Uiso 1 1 d
C9 C 0.5452(11) 0.5393(4) 0.3981(3) 0.1086(17) Uani 1 1 d
C9' C 0.1996(10) 0.5757(4) 0.0676(3) 0.0961(15) Uani 1 1 d
H8 H 0.317(9) 0.474(4) 0.314(3) 0.20(2) Uiso 1 1 d
H8' H -0.076(6) 0.528(3) 0.1309(19) 0.102(15) Uiso 1 1 d
C8 C 0.4031(11) 0.5476(4) 0.3375(3) 0.1229(18) Uani 1 1 d
C8' C 0.0235(10) 0.5822(4) 0.1199(3) 0.0935(14) Uani 1 1 d
H7 H 0.274(8) 0.647(3) 0.271(2) 0.19(2) Uiso 1 1 d
H7' H -0.145(6) 0.693(2) 0.1930(16) 0.081(12) Uiso 1 1 d
C7 C 0.4134(8) 0.6419(3) 0.3085(2) 0.0936(13) Uani 1 1 d
C7' C -0.0236(8) 0.6788(4) 0.1572(2) 0.0804(12) Uani 1 1 d
H5 H 0.560(4) 0.8224(18) 0.2519(13) 0.052(8) Uiso 1 1 d
H5' H 0.055(4) 0.8872(18) 0.2361(14) 0.054(9) Uiso 1 1 d
C6 C 0.5653(5) 0.7302(2) 0.34059(16) 0.0560(8) Uani 1 1 d
C6' C 0.1071(6) 0.7713(3) 0.14097(17) 0.0572(9) Uani 1 1 d
H4 H 0.565(6) 0.982(2) 0.3095(17) 0.109(12) Uiso 1 1 d
H4' H 0.034(5) 1.027(2) 0.1870(16) 0.081(11) Uiso 1 1 d
C5 C 0.5683(6) 0.8295(3) 0.30827(18) 0.0568(9) Uani 1 1 d
C5' C 0.0646(6) 0.8734(3) 0.1823(2) 0.0610(9) Uani 1 1 d
H1 H 0.699(4) 1.169(2) 0.5609(13) 0.062(8) Uiso 1 1 d
H1' H 0.159(4) 1.1445(18) -0.0353(12) 0.029(8) Uiso 1 1 d
C4 C 0.5718(5) 0.9274(3) 0.34271(17) 0.0544(9) Uani 1 1 d
C4' C 0.0478(6) 0.9634(3) 0.15474(18) 0.0571(9) Uani 1 1 d
C3 C 0.6602(5) 1.0617(2) 0.45874(16) 0.0456(7) Uani 1 1 d
C3' C 0.1439(5) 1.0754(2) 0.05181(16) 0.0496(8) Uani 1 1 d
C2 C 0.5464(5) 0.9630(2) 0.42335(16) 0.0471(8) Uani 1 1 d
C2' C 0.0350(5) 0.9812(2) 0.07550(16) 0.0499(8) Uani 1 1 d
C1 C 0.6104(5) 1.0959(2) 0.53326(17) 0.0473(8) Uani 1 1 d
C1' C 0.1046(6) 1.0900(3) -0.02250(19) 0.0545(9) 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 121.4(3) . .
C12' C17' C16' 120.8(3) . .
C15 C16 C17 119.6(3) . .
C15' C16' C17' 120.1(4) . .
C14 C15 C16 120.7(4) . .
C14' C15' C16' 120.4(4) . .
C15 C14 C13 119.5(4) . .
C15' C14' C13' 119.1(4) . .
C12 C13 C14 121.4(3) . .
C12' C13' C14' 122.0(4) . .
C13 C12 C17 117.4(3) . .
C13 C12 C3 121.9(3) . .
C17 C12 C3 120.7(3) . .
C17' C12' C13' 117.6(3) . .
C17' C12' C3' 120.8(3) . .
C13' C12' C3' 121.5(3) . .
C6 C11 C10 120.8(4) . .
C10' C11' C6' 121.3(4) . .
C9 C10 C11 119.1(4) . .
C9' C10' C11' 120.6(5) . .
C8 C9 C10 121.3(5) . .
C8' C9' C10' 119.2(5) . .
C9 C8 C7 119.9(5) . .
C9' C8' C7' 120.7(5) . .
C8 C7 C6 121.7(4) . .
C8' C7' C6' 120.4(4) . .
C11 C6 C7 117.1(4) . .
C11 C6 C5 123.0(3) . .
C7 C6 C5 119.9(3) . .
C11' C6' C7' 117.6(4) . .
C11' C6' C5' 121.7(3) . .
C7' C6' C5' 120.6(3) . .
C4 C5 C6 129.6(3) . .
C4' C5' C6' 127.8(3) . .
C5 C4 C2 128.2(3) . .
C5' C4' C2' 128.5(4) . .
C1 C3 C2 119.4(3) . .
C1 C3 C12 119.2(3) . .
C2 C3 C12 121.3(3) . .
C1' C3' C2' 117.9(3) . .
C1' C3' C12' 119.2(3) . .
C2' C3' C12' 122.8(3) . .
C1 C2 C3 117.3(3) 2_676 .
C1 C2 C4 120.5(3) 2_676 .
C3 C2 C4 122.0(3) . .
C1' C2' C3' 117.5(3) 2_575 .
C1' C2' C4' 120.6(3) 2_575 .
C3' C2' C4' 121.6(3) . .
C3 C1 C2 123.3(3) . 2_676
C3' C1' C2' 124.6(3) . 2_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C17 C12 1.387(4) .
C17 C16 1.387(4) .
C17' C12' 1.373(4) .
C17' C16' 1.383(4) .
C16 C15 1.368(4) .
C16' C15' 1.361(4) .
C15 C14 1.361(4) .
C15' C14' 1.360(5) .
C14 C13 1.397(4) .
C14' C13' 1.380(5) .
C13 C12 1.382(3) .
C13' C12' 1.376(4) .
C12 C3 1.487(4) .
C12' C3' 1.490(4) .
C11 C6 1.383(4) .
C11 C10 1.411(5) .
C11' C10' 1.371(5) .
C11' C6' 1.370(4) .
C10 C9 1.354(6) .
C10' C9' 1.362(6) .
C9 C8 1.348(6) .
C9' C8' 1.357(6) .
C8 C7 1.379(5) .
C8' C7' 1.381(5) .
C7 C6 1.388(4) .
C7' C6' 1.391(4) .
C6 C5 1.469(4) .
C6' C5' 1.462(4) .
C5 C4 1.324(4) .
C5' C4' 1.329(4) .
C4 C2 1.468(4) .
C4' C2' 1.468(4) .
C3 C1 1.388(4) .
C3 C2 1.417(4) .
C3' C1' 1.384(4) .
C3' C2' 1.413(4) .
C2 C1 1.400(4) 2_676
C2' C1' 1.387(4) 2_575
C1 C2 1.400(4) 2_676
C1' C2' 1.387(4) 2_575
