#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504391.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_1504391
loop_
_publ_author_name
'Xie, Zengqi'
'Xie, Weijie'
'Li, Feng'
'Liu, Linlin'
'Wang, Huan'
'Ma, Yuguang'
_publ_section_title
;
 Controlling Supramolecular Microstructure to Realize Highly Efficient
 Nondoped Deep Blue Organic Light-Emitting Devices: The Role of Diphenyl
 Substituents in Distyrylbenzene Derivatives
;
_journal_issue                   24
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              9066
_journal_paper_doi               10.1021/jp801033j
_journal_volume                  112
_journal_year                    2008
_chemical_formula_sum            'C36 H30'
_chemical_formula_weight         462.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.608(2)
_cell_length_b                   32.541(7)
_cell_length_c                   7.6837(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2652.4(9)
_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  0.1104
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12018
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0574
_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)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                1275
_reflns_number_total             2710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp801033j-file003.cif
_cod_data_source_block           xzq06-11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Iba2
_cod_database_code               1504391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'
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
_atom_site_refinement_flags
C1 C 0.1091(3) 0.52474(9) 0.0161(5) 0.0557(8) Uani 1 1 d .
C2 C 0.1162(3) 0.48218(9) 0.0160(5) 0.0559(8) Uani 1 1 d .
C3 C 0.0109(3) 0.45682(8) 0.0185(5) 0.0529(7) Uani 1 1 d .
C4 C 0.0262(3) 0.41173(9) 0.0201(5) 0.0558(8) Uani 1 1 d .
C5 C 0.1213(3) 0.39187(10) 0.0941(4) 0.0569(9) Uani 1 1 d .
C6 C 0.1357(3) 0.34718(9) 0.1095(4) 0.0540(8) Uani 1 1 d .
C7 C 0.2376(4) 0.33089(11) 0.2015(5) 0.0654(10) Uani 1 1 d .
C8 C 0.2485(5) 0.28928(12) 0.2313(5) 0.0763(12) Uani 1 1 d .
C9 C 0.1597(4) 0.26203(10) 0.1685(5) 0.0691(10) Uani 1 1 d .
C10 C 0.0595(4) 0.27783(11) 0.0751(5) 0.0736(11) Uani 1 1 d .
C11 C 0.0478(4) 0.31956(10) 0.0442(5) 0.0665(10) Uani 1 1 d .
C12 C 0.2271(3) 0.54864(10) 0.0164(5) 0.0602(8) Uani 1 1 d .
C13 C 0.2454(4) 0.58245(11) 0.1240(6) 0.0701(10) Uani 1 1 d .
C14 C 0.3591(5) 0.60427(13) 0.1165(7) 0.0867(13) Uani 1 1 d .
C15 C 0.4543(4) 0.59179(16) 0.0053(8) 0.0955(15) Uani 1 1 d .
C16 C 0.4398(4) 0.55779(16) -0.0942(7) 0.0862(12) Uani 1 1 d .
C17 C 0.3261(3) 0.53660(12) -0.0926(5) 0.0684(10) Uani 1 1 d .
C18 C 0.1705(4) 0.21637(10) 0.2045(6) 0.1010(16) Uani 1 1 d .
H18A H 0.2521 0.2068 0.1686 0.151 Uiso 1 1 calc R
H18B H 0.1064 0.2019 0.1409 0.151 Uiso 1 1 calc R
H18C H 0.1599 0.2115 0.3268 0.151 Uiso 1 1 calc R
H2 H 0.207(3) 0.4700(9) 0.011(5) 0.075(9) Uiso 1 1 d .
H4 H -0.047(3) 0.3937(9) -0.034(4) 0.075(10) Uiso 1 1 d .
H5 H 0.186(2) 0.4072(8) 0.145(4) 0.054(9) Uiso 1 1 d .
H7 H 0.297(3) 0.3507(10) 0.242(4) 0.074(11) Uiso 1 1 d .
H8 H 0.318(4) 0.2774(14) 0.267(7) 0.122(19) Uiso 1 1 d .
H10 H -0.009(3) 0.2585(9) 0.018(5) 0.084(10) Uiso 1 1 d .
H11 H -0.025(3) 0.3283(10) -0.022(4) 0.083(11) Uiso 1 1 d .
H13 H 0.175(3) 0.5919(9) 0.211(4) 0.077(11) Uiso 1 1 d .
H14 H 0.361(3) 0.6274(11) 0.197(5) 0.086(12) Uiso 1 1 d .
H15 H 0.535(3) 0.6100(11) -0.002(5) 0.102(12) Uiso 1 1 d .
H16 H 0.514(4) 0.5440(14) -0.169(6) 0.132(17) Uiso 1 1 d .
H17 H 0.324(3) 0.5119(12) -0.163(5) 0.093(14) Uiso 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
C2 C1 C3 118.3(3) . 2_565
C2 C1 C12 118.8(3) . .
C3 C1 C12 122.9(2) 2_565 .
C1 C2 C3 123.4(3) . .
C2 C3 C1 118.3(2) . 2_565
C2 C3 C4 120.2(3) . .
C1 C3 C4 121.5(3) 2_565 .
C5 C4 C3 124.8(3) . .
C4 C5 C6 126.6(3) . .
C11 C6 C7 117.2(3) . .
C11 C6 C5 122.9(3) . .
C7 C6 C5 119.8(3) . .
C8 C7 C6 121.5(4) . .
C7 C8 C9 121.0(4) . .
C8 C9 C10 117.9(3) . .
C8 C9 C18 120.9(4) . .
C10 C9 C18 121.2(4) . .
C9 C10 C11 121.5(4) . .
C10 C11 C6 120.9(4) . .
C13 C12 C17 118.2(4) . .
C13 C12 C1 122.5(4) . .
C17 C12 C1 119.3(3) . .
C12 C13 C14 119.8(4) . .
C15 C14 C13 120.3(4) . .
C16 C15 C14 120.4(4) . .
C15 C16 C17 119.9(5) . .
C16 C17 C12 121.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.387(4) .
C1 C3 1.408(4) 2_565
C1 C12 1.473(4) .
C2 C3 1.388(4) .
C3 C1 1.408(4) 2_565
C3 C4 1.476(4) .
C4 C5 1.326(4) .
C5 C6 1.467(4) .
C6 C11 1.389(4) .
C6 C7 1.396(4) .
C7 C8 1.378(5) .
C8 C9 1.381(5) .
C9 C10 1.382(5) .
C9 C18 1.516(4) .
C10 C11 1.384(4) .
C12 C13 1.390(5) .
C12 C17 1.399(5) .
C13 C14 1.401(5) .
C14 C15 1.384(6) .
C15 C16 1.354(7) .
C16 C17 1.389(5) .
