#------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/97/7119746.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_7119746
loop_
_publ_author_name
'Machida, Takashi'
'Taniguchi, Ryosuke'
'Oura, Tsuyoshi'
'Sada, Kazuki'
'Kokado, Kenta'
_publ_section_title
;
 Liquefaction-induced emission enhancement of tetraphenylethene
 derivatives.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2378
_journal_page_last               2381
_journal_paper_doi               10.1039/c6cc09939d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C34 H28 O8'
_chemical_formula_weight         564.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-14 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.144(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4605(8)
_cell_length_b                   20.3913(13)
_cell_length_c                   14.1238(8)
_cell_measurement_temperature    93(2)
_cell_volume                     2945.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13829
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.9646
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1184
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform, methanol'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1151P)²+0.9032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                3453
_reflns_number_total             6223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09939d4.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7119746
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.2913(3) -0.03951(13) 0.52638(18) 0.0256(6) Uani 1 1 d .
C2 C 0.2350(3) 0.01705(13) 0.54746(18) 0.0256(6) Uani 1 1 d .
C3 C 0.3528(3) -0.08632(13) 0.60411(19) 0.0274(6) Uani 1 1 d .
C4 C 0.4357(3) -0.06482(14) 0.68926(19) 0.0289(7) Uani 1 1 d .
H1 H 0.4630 -0.0203 0.6946 0.035 Uiso 1 1 calc R
C5 C 0.4788(3) -0.10712(14) 0.7659(2) 0.0306(7) Uani 1 1 d .
H2 H 0.5352 -0.0919 0.8234 0.037 Uiso 1 1 calc R
C6 C 0.4388(3) -0.17162(14) 0.7577(2) 0.0323(7) Uani 1 1 d .
C7 C 0.3636(4) -0.19569(14) 0.6732(2) 0.0357(8) Uani 1 1 d .
H3 H 0.3403 -0.2408 0.6677 0.043 Uiso 1 1 calc R
C8 C 0.3221(3) -0.15325(13) 0.5962(2) 0.0307(7) Uani 1 1 d .
H4 H 0.2721 -0.1698 0.5370 0.037 Uiso 1 1 calc R
O1 O 0.4655(3) -0.21144(11) 0.84027(15) 0.0423(6) Uani 1 1 d .
C9 C 0.5876(4) -0.23636(15) 0.8686(2) 0.0386(8) Uani 1 1 d .
C10 C 0.6052(5) -0.26604(18) 0.9673(2) 0.0512(11) Uani 1 1 d .
H5 H 0.6804 -0.2958 0.9782 0.077 Uiso 1 1 calc R
H6 H 0.5263 -0.2906 0.9723 0.077 Uiso 1 1 calc R
H7 H 0.6202 -0.2312 1.0162 0.077 Uiso 1 1 calc R
O2 O 0.6670(3) -0.23352(14) 0.8207(2) 0.0609(8) Uani 1 1 d .
C11 C 0.2936(3) -0.06028(13) 0.42535(19) 0.0268(6) Uani 1 1 d .
C12 C 0.4080(3) -0.08594(14) 0.4047(2) 0.0332(7) Uani 1 1 d .
H8 H 0.4833 -0.0903 0.4552 0.040 Uiso 1 1 calc R
C13 C 0.4139(4) -0.10533(14) 0.3115(2) 0.0335(7) Uani 1 1 d .
H9 H 0.4927 -0.1225 0.2981 0.040 Uiso 1 1 calc R
C14 C 0.3043(3) -0.09937(14) 0.23892(19) 0.0304(7) Uani 1 1 d .
C15 C 0.1884(3) -0.07576(14) 0.2570(2) 0.0334(7) Uani 1 1 d .
H10 H 0.1126 -0.0729 0.2065 0.040 Uiso 1 1 calc R
C16 C 0.1845(3) -0.05629(13) 0.35004(19) 0.0290(7) Uani 1 1 d .
H11 H 0.1050 -0.0397 0.3629 0.035 Uiso 1 1 calc R
O3 O 0.3106(3) -0.12079(11) 0.14521(15) 0.0430(6) Uani 1 1 d .
C17 C 0.3449(5) -0.0754(2) 0.0862(3) 0.0565(12) Uani 1 1 d .
C18 C 0.3552(5) -0.1031(2) -0.0091(2) 0.0658(13) Uani 1 1 d .
H12 H 0.3687 -0.0674 -0.0525 0.099 Uiso 1 1 calc R
H13 H 0.2745 -0.1265 -0.0373 0.099 Uiso 1 1 calc R
H14 H 0.4293 -0.1335 -0.0004 0.099 Uiso 1 1 calc R
O4 O 0.3663(6) -0.02033(17) 0.1120(3) 0.124(2) Uani 1 1 d .
C19 C 0.1904(3) 0.06974(13) 0.47478(18) 0.0249(6) Uani 1 1 d .
C20 C 0.2634(3) 0.08909(13) 0.40773(18) 0.0256(6) Uani 1 1 d .
H15 H 0.3432 0.0671 0.4065 0.031 Uiso 1 1 calc R
C21 C 0.2226(3) 0.13945(13) 0.34306(19) 0.0294(7) Uani 1 1 d .
H16 H 0.2735 0.1518 0.2976 0.035 Uiso 1 1 calc R
C22 C 0.1080(4) 0.17138(13) 0.34503(19) 0.0318(7) Uani 1 1 d .
C23 C 0.0333(3) 0.15481(14) 0.4106(2) 0.0334(7) Uani 1 1 d .
H17 H -0.0456 0.1776 0.4115 0.040 Uiso 1 1 calc R
C24 C 0.0750(3) 0.10415(13) 0.4755(2) 0.0299(7) Uani 1 1 d .
H18 H 0.0241 0.0927 0.5213 0.036 Uiso 1 1 calc R
O5 O 0.0705(3) 0.22428(10) 0.28161(15) 0.0390(6) Uani 1 1 d .
C25 C -0.0287(4) 0.21356(16) 0.2054(2) 0.0408(9) Uani 1 1 d .
C26 C -0.0585(6) 0.27259(19) 0.1434(3) 0.0723(15) Uani 1 1 d .
H19 H 0.0210 0.2872 0.1232 0.108 Uiso 1 1 calc R
H20 H -0.0904 0.3076 0.1799 0.108 Uiso 1 1 calc R
H21 H -0.1258 0.2619 0.0859 0.108 Uiso 1 1 calc R
O6 O -0.0844(3) 0.16235(13) 0.19122(17) 0.0597(9) Uani 1 1 d .
C27 C 0.2118(3) 0.03146(13) 0.64611(18) 0.0265(6) Uani 1 1 d .
C28 C 0.2325(3) 0.09372(14) 0.6873(2) 0.0313(7) Uani 1 1 d .
H22 H 0.2641 0.1276 0.6522 0.038 Uiso 1 1 calc R
C29 C 0.2082(3) 0.10772(14) 0.7779(2) 0.0329(7) Uani 1 1 d .
H23 H 0.2241 0.1503 0.8050 0.039 Uiso 1 1 calc R
C30 C 0.1602(4) 0.05820(16) 0.8281(2) 0.0352(8) Uani 1 1 d .
C31 C 0.1359(3) -0.00331(15) 0.7891(2) 0.0338(7) Uani 1 1 d .
H24 H 0.1022 -0.0365 0.8242 0.041 Uiso 1 1 calc R
C32 C 0.1604(3) -0.01688(14) 0.6990(2) 0.0283(7) Uani 1 1 d .
H25 H 0.1424 -0.0594 0.6721 0.034 Uiso 1 1 calc R
O7 O 0.1208(3) 0.06875(13) 0.91578(15) 0.0482(7) Uani 1 1 d .
C33 C 0.2015(5) 0.09632(18) 0.9916(2) 0.0484(9) Uani 1 1 d .
C34 C 0.1422(6) 0.0999(2) 1.0777(3) 0.0719(14) Uani 1 1 d .
H26 H 0.1590 0.0590 1.1145 0.108 Uiso 1 1 calc R
H27 H 0.0476 0.1066 1.0570 0.108 Uiso 1 1 calc R
H28 H 0.1806 0.1367 1.1187 0.108 Uiso 1 1 calc R
O8 O 0.3105(3) 0.11529(14) 0.98806(17) 0.0587(8) 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'
O O 0.0106 0.0060 '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
C2 C1 C11 123.1(2)
C2 C1 C3 121.4(2)
C11 C1 C3 115.5(2)
C1 C2 C19 123.3(2)
C1 C2 C27 122.4(2)
C19 C2 C27 114.3(2)
C4 C3 C8 117.7(2)
C4 C3 C1 121.7(2)
C8 C3 C1 120.5(2)
C5 C4 C3 121.3(3)
C6 C5 C4 119.1(3)
C7 C6 C5 121.5(3)
C7 C6 O1 119.6(3)
C5 C6 O1 118.7(3)
C6 C7 C8 119.1(3)
C7 C8 C3 121.1(3)
C9 O1 C6 118.3(3)
O2 C9 O1 123.2(3)
O2 C9 C10 126.3(4)
O1 C9 C10 110.5(3)
C16 C11 C12 117.7(3)
C16 C11 C1 122.6(3)
C12 C11 C1 119.6(3)
C13 C12 C11 121.2(3)
C14 C13 C12 119.1(3)
C13 C14 C15 121.5(3)
C13 C14 O3 118.5(3)
C15 C14 O3 120.0(3)
C14 C15 C16 118.7(3)
C15 C16 C11 121.9(3)
C17 O3 C14 116.2(3)
O4 C17 O3 121.3(3)
O4 C17 C18 126.3(4)
O3 C17 C18 112.4(4)
C20 C19 C24 117.4(2)
C20 C19 C2 122.4(3)
C24 C19 C2 120.1(3)
C21 C20 C19 121.5(3)
C22 C21 C20 119.4(3)
C21 C22 C23 121.4(3)
C21 C22 O5 118.7(3)
C23 C22 O5 119.8(3)
C22 C23 C24 118.9(3)
C23 C24 C19 121.3(3)
C25 O5 C22 116.8(2)
O6 C25 O5 122.9(3)
O6 C25 C26 125.3(3)
O5 C25 C26 111.8(3)
C28 C27 C32 117.3(3)
C28 C27 C2 121.8(3)
C32 C27 C2 120.8(2)
C29 C28 C27 122.1(3)
C28 C29 C30 118.6(3)
C31 C30 C29 121.1(3)
C31 C30 O7 115.5(3)
C29 C30 O7 123.1(3)
C30 C31 C32 120.0(3)
C31 C32 C27 121.0(3)
C33 O7 C30 121.2(3)
O8 C33 O7 122.7(3)
O8 C33 C34 125.3(3)
O7 C33 C34 112.1(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.357(4)
C1 C11 1.493(4)
C1 C3 1.494(4)
C2 C19 1.491(4)
C2 C27 1.493(4)
C3 C4 1.397(4)
C3 C8 1.401(4)
C4 C5 1.384(4)
C5 C6 1.378(4)
C6 C7 1.375(4)
C6 O1 1.400(3)
C7 C8 1.387(4)
O1 C9 1.354(4)
C9 O2 1.178(5)
C9 C10 1.495(4)
C11 C16 1.389(4)
C11 C12 1.392(5)
C12 C13 1.388(4)
C13 C14 1.373(4)
C14 C15 1.378(5)
C14 O3 1.409(3)
C15 C16 1.381(4)
O3 C17 1.343(5)
C17 O4 1.188(5)
C17 C18 1.484(5)
C19 C20 1.393(4)
C19 C24 1.398(5)
C20 C21 1.381(4)
C21 C22 1.370(5)
C22 C23 1.373(5)
C22 O5 1.404(3)
C23 C24 1.389(4)
O5 C25 1.346(4)
C25 O6 1.192(4)
C25 C26 1.483(5)
C27 C28 1.394(4)
C27 C32 1.409(4)
C28 C29 1.385(4)
C29 C30 1.388(5)
C30 C31 1.372(4)
C30 O7 1.401(4)
C31 C32 1.379(4)
O7 C33 1.340(4)
C33 O8 1.215(5)
C33 C34 1.479(6)
_cod_duplicate_entry 7119745
