#------------------------------------------------------------------------------
#$Date: 2016-08-26 16:25:09 +0300 (Fri, 26 Aug 2016) $
#$Revision: 186022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119167.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_7119167
loop_
_publ_author_name
'Haichao Liu'
'Liang Yao'
'Bao Li'
'Xiankai Chen'
'Yu Gao'
'Shitong Zhang'
'Weijun Li'
'Ping Lu'
'Bing Yang'
'Yuguang Ma'
_publ_section_title
;
 Excimer-induced high-efficiency fluorescence due to pairwise anthracene
 stacking in a crystal with long lifetime
;
_journal_name_full               Chem.Commun.
_journal_page_first              7356
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C26 H16 S2'
_chemical_formula_sum            'C26 H16 S2'
_chemical_formula_weight         392.51
_chemical_name_systematic        2-TA-AN
_chemical_properties_physical    Heat-sensitive
_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
_audit_update_record
;
2015-11-26 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.080(3)
_cell_length_b                   11.919(2)
_cell_length_c                   19.800(4)
_cell_measurement_reflns_used    15121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.20
_cell_volume                     3910.4(13)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18204
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0810P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                3371
_reflns_number_total             4429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc01993e2.cif
_cod_data_source_block           lhc-2y
_cod_original_cell_volume        3910.2(14)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7119167
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38733(9) 0.08202(13) 0.50304(8) 0.0322(3) Uani 1 1 d . . .
C2 C 0.31381(10) 0.03105(15) 0.46541(10) 0.0392(4) Uani 1 1 d . . .
H2 H 0.2824 0.0671 0.4265 0.047 Uiso 1 1 calc R . .
C3 C 0.28923(12) -0.06936(16) 0.48564(11) 0.0476(5) Uani 1 1 d . . .
H3 H 0.2419 -0.1020 0.4598 0.057 Uiso 1 1 calc R . .
C4 C 0.33460(12) -0.12420(16) 0.54521(12) 0.0502(5) Uani 1 1 d . . .
H4 H 0.3167 -0.1923 0.5588 0.060 Uiso 1 1 calc R . .
C5 C 0.40425(12) -0.07868(15) 0.58299(11) 0.0459(4) Uani 1 1 d . . .
H5 H 0.4333 -0.1159 0.6224 0.055 Uiso 1 1 calc R . .
C6 C 0.43372(10) 0.02505(14) 0.56336(9) 0.0362(4) Uani 1 1 d . . .
C7 C 0.50628(10) 0.07234(15) 0.59998(10) 0.0406(4) Uani 1 1 d . . .
H7 H 0.5362 0.0357 0.6393 0.049 Uiso 1 1 calc R . .
C8 C 0.53540(10) 0.17236(15) 0.57963(9) 0.0362(4) Uani 1 1 d . . .
C9 C 0.61003(11) 0.22038(17) 0.61649(11) 0.0468(5) Uani 1 1 d . . .
H9 H 0.6405 0.1837 0.6556 0.056 Uiso 1 1 calc R . .
C10 C 0.63772(11) 0.31790(18) 0.59602(12) 0.0506(5) Uani 1 1 d . . .
H10 H 0.6866 0.3474 0.6209 0.061 Uiso 1 1 calc R . .
C11 C 0.59242(11) 0.37468(16) 0.53697(11) 0.0462(4) Uani 1 1 d . . .
H11 H 0.6119 0.4414 0.5230 0.055 Uiso 1 1 calc R . .
C12 C 0.52055(11) 0.33324(15) 0.50015(10) 0.0387(4) Uani 1 1 d . . .
H12 H 0.4913 0.3725 0.4616 0.046 Uiso 1 1 calc R . .
C13 C 0.48923(9) 0.23013(13) 0.51974(9) 0.0318(3) Uani 1 1 d . . .
C14 C 0.41507(9) 0.18467(13) 0.48259(8) 0.0303(3) Uani 1 1 d . . .
C15 C 0.36621(9) 0.24962(13) 0.42250(8) 0.0313(3) Uani 1 1 d . . .
C16 C 0.38114(10) 0.24210(14) 0.35687(9) 0.0346(4) Uani 1 1 d . . .
H16 H 0.4180 0.1896 0.3487 0.042 Uiso 1 1 calc R . .
C17 C 0.34163(10) 0.31220(14) 0.30308(8) 0.0335(4) Uani 1 1 d . . .
C18 C 0.28804(9) 0.39323(13) 0.31567(8) 0.0318(3) Uani 1 1 d . . .
C19 C 0.27111(10) 0.39842(14) 0.38066(9) 0.0361(4) Uani 1 1 d . . .
H19 H 0.2340 0.4506 0.3889 0.043 Uiso 1 1 calc R . .
C20 C 0.30908(10) 0.32647(14) 0.43320(9) 0.0362(4) Uani 1 1 d . . .
H20 H 0.2963 0.3295 0.4762 0.043 Uiso 1 1 calc R . .
C21 C 0.37372(11) 0.43747(18) 0.19879(9) 0.0441(4) Uani 1 1 d . . .
C22 C 0.43607(15) 0.4659(2) 0.16823(12) 0.0640(6) Uani 1 1 d . . .
H22 H 0.4707 0.4106 0.1595 0.077 Uiso 1 1 calc R . .
C23 C 0.44686(16) 0.5757(3) 0.15071(14) 0.0802(8) Uani 1 1 d . . .
H23 H 0.4877 0.5937 0.1289 0.096 Uiso 1 1 calc R . .
C24 C 0.39774(15) 0.6585(2) 0.16524(14) 0.0708(7) Uani 1 1 d . . .
H24 H 0.4052 0.7324 0.1530 0.085 Uiso 1 1 calc R . .
C25 C 0.33698(13) 0.63279(18) 0.19806(11) 0.0535(5) Uani 1 1 d . . .
H25 H 0.3051 0.6895 0.2096 0.064 Uiso 1 1 calc R . .
C26 C 0.32393(10) 0.52175(16) 0.21368(9) 0.0400(4) Uani 1 1 d . . .
S1 S 0.35867(3) 0.29579(4) 0.21910(2) 0.05081(17) Uani 1 1 d . . .
S2 S 0.24164(3) 0.48928(4) 0.25014(2) 0.04082(15) 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'
S S 0.1246 0.1234 '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 C1 C2 122.27(15) . .
C14 C1 C6 119.66(14) . .
C2 C1 C6 118.06(15) . .
C3 C2 C1 120.98(18) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 120.63(17) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 120.55(18) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 121.19(18) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C7 C6 C5 122.52(16) . .
C7 C6 C1 118.92(15) . .
C5 C6 C1 118.55(16) . .
C8 C7 C6 122.14(16) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C7 C8 C9 122.32(17) . .
C7 C8 C13 119.29(15) . .
C9 C8 C13 118.39(17) . .
C10 C9 C8 121.69(18) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 119.97(17) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.88(18) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 121.00(17) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C14 C13 C12 122.44(15) . .
C14 C13 C8 119.49(15) . .
C12 C13 C8 118.08(15) . .
C1 C14 C13 120.47(14) . .
C1 C14 C15 121.20(14) . .
C13 C14 C15 118.31(14) . .
C16 C15 C20 118.71(15) . .
C16 C15 C14 121.27(14) . .
C20 C15 C14 119.80(15) . .
C15 C16 C17 120.85(15) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C16 C17 C18 119.75(15) . .
C16 C17 S1 119.56(13) . .
C18 C17 S1 120.68(13) . .
C19 C18 C17 119.38(15) . .
C19 C18 S2 119.66(13) . .
C17 C18 S2 120.96(13) . .
C20 C19 C18 120.34(15) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C15 120.81(16) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
C22 C21 C26 119.2(2) . .
C22 C21 S1 120.09(17) . .
C26 C21 S1 120.68(14) . .
C23 C22 C21 120.4(2) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C24 C23 C22 120.3(2) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 120.3(2) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C26 119.6(2) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C25 C26 C21 120.04(18) . .
C25 C26 S2 118.99(16) . .
C21 C26 S2 120.94(14) . .
C17 S1 C21 100.04(8) . .
C18 S2 C26 100.47(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C14 1.407(2) .
C1 C2 1.431(2) .
C1 C6 1.434(2) .
C2 C3 1.360(3) .
C2 H2 0.9300 .
C3 C4 1.405(3) .
C3 H3 0.9300 .
C4 C5 1.355(3) .
C4 H4 0.9300 .
C5 C6 1.424(2) .
C5 H5 0.9300 .
C6 C7 1.394(3) .
C7 C8 1.389(2) .
C7 H7 0.9300 .
C8 C9 1.426(3) .
C8 C13 1.431(2) .
C9 C10 1.353(3) .
C9 H9 0.9300 .
C10 C11 1.409(3) .
C10 H10 0.9300 .
C11 C12 1.359(3) .
C11 H11 0.9300 .
C12 C13 1.431(2) .
C12 H12 0.9300 .
C13 C14 1.410(2) .
C14 C15 1.493(2) .
C15 C16 1.387(2) .
C15 C20 1.392(2) .
C16 C17 1.392(2) .
C16 H16 0.9300 .
C17 C18 1.394(2) .
C17 S1 1.7671(17) .
C18 C19 1.387(2) .
C18 S2 1.7672(17) .
C19 C20 1.382(2) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.388(3) .
C21 C26 1.393(3) .
C21 S1 1.769(2) .
C22 C23 1.378(4) .
C22 H22 0.9300 .
C23 C24 1.370(4) .
C23 H23 0.9300 .
C24 C25 1.386(3) .
C24 H24 0.9300 .
C25 C26 1.389(3) .
C25 H25 0.9300 .
C26 S2 1.7716(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C14 C1 C2 C3 178.75(15) . . . .
C6 C1 C2 C3 -1.0(3) . . . .
C1 C2 C3 C4 1.6(3) . . . .
C2 C3 C4 C5 -0.9(3) . . . .
C3 C4 C5 C6 -0.4(3) . . . .
C4 C5 C6 C7 -178.10(18) . . . .
C4 C5 C6 C1 1.0(3) . . . .
C14 C1 C6 C7 -0.9(2) . . . .
C2 C1 C6 C7 178.83(16) . . . .
C14 C1 C6 C5 179.93(15) . . . .
C2 C1 C6 C5 -0.3(2) . . . .
C5 C6 C7 C8 178.62(16) . . . .
C1 C6 C7 C8 -0.5(3) . . . .
C6 C7 C8 C9 -179.29(18) . . . .
C6 C7 C8 C13 0.9(3) . . . .
C7 C8 C9 C10 179.94(18) . . . .
C13 C8 C9 C10 -0.3(3) . . . .
C8 C9 C10 C11 0.1(3) . . . .
C9 C10 C11 C12 0.4(3) . . . .
C10 C11 C12 C13 -0.7(3) . . . .
C11 C12 C13 C14 -179.81(17) . . . .
C11 C12 C13 C8 0.6(2) . . . .
C7 C8 C13 C14 0.1(2) . . . .
C9 C8 C13 C14 -179.71(16) . . . .
C7 C8 C13 C12 179.74(15) . . . .
C9 C8 C13 C12 -0.1(2) . . . .
C2 C1 C14 C13 -177.82(16) . . . .
C6 C1 C14 C13 1.9(2) . . . .
C2 C1 C14 C15 3.8(2) . . . .
C6 C1 C14 C15 -176.51(14) . . . .
C12 C13 C14 C1 178.88(15) . . . .
C8 C13 C14 C1 -1.5(2) . . . .
C12 C13 C14 C15 -2.7(2) . . . .
C8 C13 C14 C15 176.96(14) . . . .
C1 C14 C15 C16 -97.55(19) . . . .
C13 C14 C15 C16 84.0(2) . . . .
C1 C14 C15 C20 88.0(2) . . . .
C13 C14 C15 C20 -90.48(19) . . . .
C20 C15 C16 C17 1.9(3) . . . .
C14 C15 C16 C17 -172.67(14) . . . .
C15 C16 C17 C18 1.8(3) . . . .
C15 C16 C17 S1 -177.07(13) . . . .
C16 C17 C18 C19 -3.9(2) . . . .
S1 C17 C18 C19 175.02(12) . . . .
C16 C17 C18 S2 176.04(12) . . . .
S1 C17 C18 S2 -5.1(2) . . . .
C17 C18 C19 C20 2.2(2) . . . .
S2 C18 C19 C20 -177.71(13) . . . .
C18 C19 C20 C15 1.6(3) . . . .
C16 C15 C20 C19 -3.6(3) . . . .
C14 C15 C20 C19 171.05(15) . . . .
C26 C21 C22 C23 -2.2(3) . . . .
S1 C21 C22 C23 178.4(2) . . . .
C21 C22 C23 C24 2.0(4) . . . .
C22 C23 C24 C25 0.4(4) . . . .
C23 C24 C25 C26 -2.6(4) . . . .
C24 C25 C26 C21 2.4(3) . . . .
C24 C25 C26 S2 -175.68(17) . . . .
C22 C21 C26 C25 -0.1(3) . . . .
S1 C21 C26 C25 179.37(14) . . . .
C22 C21 C26 S2 178.00(16) . . . .
S1 C21 C26 S2 -2.6(2) . . . .
C16 C17 S1 C21 -133.57(14) . . . .
C18 C17 S1 C21 47.54(16) . . . .
C22 C21 S1 C17 136.16(17) . . . .
C26 C21 S1 C17 -43.29(16) . . . .
C19 C18 S2 C26 138.80(14) . . . .
C17 C18 S2 C26 -41.11(15) . . . .
C25 C26 S2 C18 -136.59(15) . . . .
C21 C26 S2 C18 45.31(16) . . . .
