#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/57/1505754.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_1505754
loop_
_publ_author_name
'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'
_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
_chemical_name_systematic
; 
 ? 
;
_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/[σ²(Fo²)+(0.0496P)²+0.1551P] where P=(Fo²+2Fc²)/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
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
F1 F 1.18133(18) -0.20625(19) 0.77877(13) 0.0723(5) Uani 1 1 d
C13 C 0.9426(3) 0.0789(3) 0.6593(2) 0.0447(5) Uani 1 1 d
C1 C 0.5906(3) 0.4603(3) 0.3990(2) 0.0402(5) Uani 1 1 d
C12 C 0.8801(2) 0.2533(3) 0.5543(2) 0.0408(5) Uani 1 1 d
C3 C 0.6842(2) 0.3812(3) 0.5292(2) 0.0398(5) Uani 1 1 d
C2 C 0.4066(2) 0.5795(3) 0.36665(19) 0.0394(5) Uani 1 1 d
F2 F 1.29556(19) 0.2335(2) 0.41130(19) 0.0938(6) Uani 1 1 d
C14 C 1.1226(3) -0.0363(3) 0.6765(2) 0.0493(6) Uani 1 1 d
C5 C 0.3704(3) 0.7024(3) 0.1090(2) 0.0489(6) Uani 1 1 d
C17 C 1.0006(3) 0.3048(3) 0.4699(2) 0.0503(6) Uani 1 1 d
C4 C 0.3105(3) 0.6492(3) 0.2286(2) 0.0466(5) Uani 1 1 d
C15 C 1.2454(3) 0.0101(4) 0.5972(3) 0.0566(6) Uani 1 1 d
C6 C 0.5400(3) 0.7266(3) 0.0784(2) 0.0451(5) Uani 1 1 d
C16 C 1.1792(3) 0.1822(4) 0.4944(3) 0.0572(6) Uani 1 1 d
C7 C 0.6195(3) 0.7909(3) 0.1485(2) 0.0519(6) Uani 1 1 d
C11 C 0.6224(3) 0.6896(4) -0.0284(2) 0.0566(6) Uani 1 1 d
C8 C 0.7785(4) 0.8119(4) 0.1150(3) 0.0649(7) Uani 1 1 d
C10 C 0.7824(4) 0.7111(4) -0.0607(3) 0.0720(8) Uani 1 1 d
C9 C 0.8599(4) 0.7700(4) 0.0121(3) 0.0744(9) Uani 1 1 d
H4 H 0.189(3) 0.645(3) 0.227(2) 0.043(5) Uiso 1 1 d
H1 H 0.655(3) 0.427(3) 0.330(2) 0.055(6) Uiso 1 1 d
H17 H 0.958(3) 0.427(4) 0.393(3) 0.070(7) Uiso 1 1 d
H15 H 1.370(4) -0.071(4) 0.610(3) 0.076(8) Uiso 1 1 d
H13 H 0.864(3) 0.045(3) 0.715(2) 0.054(7) Uiso 1 1 d
H7 H 0.565(3) 0.819(3) 0.222(2) 0.064(7) Uiso 1 1 d
H5 H 0.294(3) 0.733(3) 0.027(2) 0.059(7) Uiso 1 1 d
H11 H 0.565(3) 0.649(3) -0.081(2) 0.064(7) Uiso 1 1 d
H10 H 0.831(4) 0.684(4) -0.136(3) 0.092(9) Uiso 1 1 d
H8 H 0.834(4) 0.857(4) 0.166(3) 0.084(9) Uiso 1 1 d
H9 H 0.972(4) 0.785(4) -0.014(3) 0.094(10) 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'
F F 0.0171 0.0103 '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
C14 C13 C12 118.6(2) . .
C3 C1 C2 122.32(19) . .
C17 C12 C13 119.41(19) . .
C17 C12 C3 120.1(2) . .
C13 C12 C3 120.41(19) . .
C1 C3 C2 119.74(17) . 2_666
C1 C3 C12 118.37(19) . .
C2 C3 C12 121.88(17) 2_666 .
C1 C2 C3 117.94(17) . 2_666
C1 C2 C4 119.92(19) . .
C3 C2 C4 121.98(17) 2_666 .
F1 C14 C15 118.36(19) . .
F1 C14 C13 117.9(2) . .
C15 C14 C13 123.7(2) . .
C4 C5 C6 129.2(2) . .
C16 C17 C12 118.5(2) . .
C5 C4 C2 128.8(2) . .
C14 C15 C16 116.2(2) . .
C7 C6 C11 118.1(2) . .
C7 C6 C5 123.1(2) . .
C11 C6 C5 118.8(2) . .
F2 C16 C15 118.4(2) . .
F2 C16 C17 118.1(2) . .
C15 C16 C17 123.5(2) . .
C8 C7 C6 120.6(2) . .
C10 C11 C6 120.5(3) . .
C9 C8 C7 120.3(3) . .
C9 C10 C11 120.0(3) . .
C10 C9 C8 120.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C14 1.360(3) .
C13 C14 1.371(3) .
C13 C12 1.395(3) .
C1 C3 1.386(3) .
C1 C2 1.396(3) .
C12 C17 1.389(3) .
C12 C3 1.492(3) .
C3 C2 1.398(3) 2_666
C2 C3 1.398(3) 2_666
C2 C4 1.478(3) .
F2 C16 1.356(3) .
C14 C15 1.363(3) .
C5 C4 1.331(3) .
C5 C6 1.469(3) .
C17 C16 1.373(3) .
C15 C16 1.372(4) .
C6 C7 1.392(3) .
C6 C11 1.392(3) .
C7 C8 1.380(4) .
C11 C10 1.387(4) .
C8 C9 1.367(4) .
C10 C9 1.366(4) .
