#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:35:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180188 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108499.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_7108499
loop_
_publ_author_name
'Junqing Shi'
'Ning Chang'
'Cuihong Li'
'Ju Mei'
'Chunmei Deng'
'Xiaoliang Luo'
'Zhengping Liu'
'Zhishan Bo'
'Yong Qiang Dong'
'Ben Zhong Tang'
_publ_section_title
;
 Locking the phenyl rings of tetraphenylethene step by step: understanding
 the mechanism of aggregation-induced emission
;
_journal_name_full               Chem.Commun.
_journal_page_first              10675
_journal_paper_doi               10.1039/c2cc35641d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C26 H16 O2'
_chemical_formula_weight         360.39
_chemical_name_systematic
;

?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 95.080(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.685(4)
_cell_length_b                   12.803(4)
_cell_length_c                   9.354(3)
_cell_measurement_reflns_used    1606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.95
_cell_volume                     1751.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4402
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.9740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0350
_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)+(0.0425P)²+0.8360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                1336
_reflns_number_total             1586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35641d.txt
_cod_data_source_block           120220b_0m
_cod_original_cell_volume        1751.7(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.05182(9) 0.72800(10) 0.04176(14) 0.0207(3) Uani 1 1 d .
C2 C 0.02807(10) 0.83272(11) 0.04461(15) 0.0252(3) Uani 1 1 d .
H2 H 0.0730 0.8854 0.0377 0.030 Uiso 1 1 calc R
C3 C -0.06193(10) 0.85908(11) 0.05761(15) 0.0283(4) Uani 1 1 d .
H3 H -0.0795 0.9305 0.0586 0.034 Uiso 1 1 calc R
C4 C -0.12707(10) 0.78132(11) 0.06925(15) 0.0256(4) Uani 1 1 d .
H4 H -0.1886 0.7998 0.0814 0.031 Uiso 1 1 calc R
C5 C -0.10257(9) 0.67745(11) 0.06317(14) 0.0216(3) Uani 1 1 d .
H5 H -0.1475 0.6249 0.0714 0.026 Uiso 1 1 calc R
C6 C -0.01236(9) 0.64834(10) 0.04508(13) 0.0191(3) Uani 1 1 d .
C7 C 0.02179(9) 0.53932(10) 0.03774(14) 0.0181(3) Uani 1 1 d .
C8 C 0.11290(9) 0.53047(10) 0.11920(14) 0.0190(3) Uani 1 1 d .
C9 C 0.14297(9) 0.44689(10) 0.20769(14) 0.0210(3) Uani 1 1 d .
H9 H 0.1026 0.3906 0.2217 0.025 Uiso 1 1 calc R
C10 C 0.23073(10) 0.44515(11) 0.27495(14) 0.0237(3) Uani 1 1 d .
H10 H 0.2505 0.3874 0.3334 0.028 Uiso 1 1 calc R
C11 C 0.28992(10) 0.52784(11) 0.25702(15) 0.0260(4) Uani 1 1 d .
H11 H 0.3509 0.5251 0.3001 0.031 Uiso 1 1 calc R
C12 C 0.26054(9) 0.61412(12) 0.17678(15) 0.0241(3) Uani 1 1 d .
H12 H 0.3002 0.6717 0.1665 0.029 Uiso 1 1 calc R
C13 C 0.17229(9) 0.61489(10) 0.11193(14) 0.0201(3) Uani 1 1 d .
O1 O 0.14399(6) 0.70528(7) 0.03827(10) 0.0243(3) 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
_geom_angle_site_symmetry_1
C2 C1 O1 116.79(12) .
C2 C1 C6 122.46(13) .
O1 C1 C6 120.74(12) .
C3 C2 C1 118.87(13) .
C3 C2 H2 120.6 .
C1 C2 H2 120.6 .
C2 C3 C4 120.15(13) .
C2 C3 H3 119.9 .
C4 C3 H3 119.9 .
C5 C4 C3 120.18(14) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
C4 C5 C6 120.94(13) .
C4 C5 H5 119.5 .
C6 C5 H5 119.5 .
C1 C6 C5 117.23(12) .
C1 C6 C7 117.08(12) .
C5 C6 C7 125.59(12) .
C7 C7 C8 124.94(15) 5_565
C7 C7 C6 125.10(15) 5_565
C8 C7 C6 109.90(11) .
C13 C8 C9 117.09(12) .
C13 C8 C7 117.07(12) .
C9 C8 C7 125.77(12) .
C10 C9 C8 120.89(13) .
C10 C9 H9 119.6 .
C8 C9 H9 119.6 .
C9 C10 C11 120.03(13) .
C9 C10 H10 120.0 .
C11 C10 H10 120.0 .
C12 C11 C10 120.38(13) .
C12 C11 H11 119.8 .
C10 C11 H11 119.8 .
C13 C12 C11 118.65(13) .
C13 C12 H12 120.7 .
C11 C12 H12 120.7 .
C12 C13 O1 116.79(12) .
C12 C13 C8 122.66(13) .
O1 C13 C8 120.55(12) .
C1 O1 C13 114.32(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3862(19) .
C1 O1 1.3877(17) .
C1 C6 1.3909(19) .
C2 C3 1.380(2) .
C2 H2 0.9500 .
C3 C4 1.392(2) .
C3 H3 0.9500 .
C4 C5 1.380(2) .
C4 H4 0.9500 .
C5 C6 1.4007(19) .
C5 H5 0.9500 .
C6 C7 1.4868(19) .
C7 C7 1.357(3) 5_565
C7 C8 1.4842(19) .
C8 C13 1.3942(19) .
C8 C9 1.4002(19) .
C9 C10 1.3834(19) .
C9 H9 0.9500 .
C10 C11 1.389(2) .
C10 H10 0.9500 .
C11 C12 1.383(2) .
C11 H11 0.9500 .
C12 C13 1.3815(19) .
C12 H12 0.9500 .
C13 O1 1.3915(16) .
