#------------------------------------------------------------------------------
#$Date: 2016-08-26 16:25:09 +0300 (Fri, 26 Aug 2016) $
#$Revision: 186022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119166.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_7119166
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        1-TA-AN
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.113(3)
_cell_length_b                   7.7080(15)
_cell_length_c                   16.178(3)
_cell_measurement_reflns_used    13370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.06
_cell_volume                     1880.0(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16091
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+0.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                3138
_reflns_number_total             4255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc01993e2.cif
_cod_data_source_block           lhc-1y
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7119166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.53728(12) 0.2727(2) 0.91133(12) 0.0341(4) Uani 1 1 d . . .
C2 C 0.62621(13) 0.2178(3) 0.93274(13) 0.0419(5) Uani 1 1 d . . .
H2 H 0.6671 0.2184 0.8924 0.050 Uiso 1 1 calc R . .
C3 C 0.65242(16) 0.1646(3) 1.01076(14) 0.0536(6) Uani 1 1 d . . .
H3 H 0.7107 0.1291 1.0230 0.064 Uiso 1 1 calc R . .
C4 C 0.59177(18) 0.1628(3) 1.07358(14) 0.0601(6) Uani 1 1 d . . .
H4 H 0.6103 0.1264 1.1268 0.072 Uiso 1 1 calc R . .
C5 C 0.50716(17) 0.2138(3) 1.05638(14) 0.0538(6) Uani 1 1 d . . .
H5 H 0.4680 0.2114 1.0982 0.065 Uiso 1 1 calc R . .
C6 C 0.47623(13) 0.2713(3) 0.97559(12) 0.0400(4) Uani 1 1 d . . .
C7 C 0.38968(14) 0.3267(3) 0.95741(13) 0.0457(5) Uani 1 1 d . . .
H7 H 0.3505 0.3266 0.9993 0.055 Uiso 1 1 calc R . .
C8 C 0.35958(13) 0.3826(3) 0.87856(14) 0.0415(5) Uani 1 1 d . . .
C9 C 0.27113(14) 0.4428(3) 0.86022(17) 0.0541(6) Uani 1 1 d . . .
H9 H 0.2317 0.4423 0.9019 0.065 Uiso 1 1 calc R . .
C10 C 0.24289(15) 0.5006(3) 0.78396(18) 0.0602(7) Uani 1 1 d . . .
H10 H 0.1853 0.5421 0.7741 0.072 Uiso 1 1 calc R . .
C11 C 0.30124(14) 0.4977(3) 0.71925(17) 0.0556(6) Uani 1 1 d . . .
H11 H 0.2813 0.5347 0.6665 0.067 Uiso 1 1 calc R . .
C12 C 0.38631(13) 0.4414(3) 0.73343(14) 0.0446(5) Uani 1 1 d . . .
H12 H 0.4236 0.4406 0.6901 0.053 Uiso 1 1 calc R . .
C13 C 0.41954(12) 0.3833(2) 0.81358(12) 0.0355(4) Uani 1 1 d . . .
C14 C 0.50773(12) 0.3299(2) 0.83117(11) 0.0321(4) Uani 1 1 d . . .
C15 C 0.57270(11) 0.3410(2) 0.76545(11) 0.0317(4) Uani 1 1 d . . .
C16 C 0.61062(13) 0.5006(3) 0.74829(12) 0.0388(4) Uani 1 1 d . . .
H16 H 0.5943 0.5985 0.7772 0.047 Uiso 1 1 calc R . .
C17 C 0.67223(13) 0.5164(3) 0.68899(13) 0.0422(5) Uani 1 1 d . . .
H17 H 0.6966 0.6242 0.6783 0.051 Uiso 1 1 calc R . .
C18 C 0.69713(12) 0.3727(3) 0.64618(12) 0.0396(4) Uani 1 1 d . . .
H18 H 0.7381 0.3835 0.6062 0.048 Uiso 1 1 calc R . .
C19 C 0.66148(11) 0.2116(3) 0.66218(11) 0.0340(4) Uani 1 1 d . . .
C20 C 0.59854(11) 0.1953(2) 0.72160(11) 0.0305(4) Uani 1 1 d . . .
C21 C 0.59998(12) -0.0873(2) 0.58576(12) 0.0370(4) Uani 1 1 d . . .
C22 C 0.58600(14) -0.1711(3) 0.50947(13) 0.0423(5) Uani 1 1 d . . .
H22 H 0.6273 -0.1596 0.4698 0.051 Uiso 1 1 calc R . .
C23 C 0.51129(15) -0.2708(3) 0.49280(14) 0.0484(5) Uani 1 1 d . . .
H23 H 0.5033 -0.3295 0.4426 0.058 Uiso 1 1 calc R . .
C24 C 0.44810(15) -0.2840(3) 0.55028(14) 0.0482(5) Uani 1 1 d . . .
H24 H 0.3974 -0.3505 0.5385 0.058 Uiso 1 1 calc R . .
C25 C 0.46018(13) -0.1985(2) 0.62513(13) 0.0425(5) Uani 1 1 d . . .
H25 H 0.4170 -0.2056 0.6632 0.051 Uiso 1 1 calc R . .
C26 C 0.53667(12) -0.1017(2) 0.64403(12) 0.0351(4) Uani 1 1 d . . .
S1 S 0.69932(3) 0.02844(7) 0.60900(3) 0.04432(16) Uani 1 1 d . . .
S2 S 0.55276(4) -0.00897(6) 0.74399(3) 0.04086(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 123.16(17) . .
C14 C1 C6 119.26(17) . .
C2 C1 C6 117.57(18) . .
C3 C2 C1 121.5(2) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 120.5(2) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 120.1(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 121.6(2) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 122.22(19) . .
C7 C6 C1 119.16(18) . .
C5 C6 C1 118.62(19) . .
C6 C7 C8 122.16(18) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C7 C8 C9 122.19(19) . .
C7 C8 C13 119.32(18) . .
C9 C8 C13 118.5(2) . .
C10 C9 C8 121.9(2) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C9 C10 C11 119.8(2) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 120.7(2) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 121.4(2) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C14 C13 C12 122.94(17) . .
C14 C13 C8 119.28(18) . .
C12 C13 C8 117.77(17) . .
C13 C14 C1 120.80(16) . .
C13 C14 C15 119.90(16) . .
C1 C14 C15 119.23(16) . .
C16 C15 C20 118.34(16) . .
C16 C15 C14 119.41(16) . .
C20 C15 C14 122.24(15) . .
C17 C16 C15 121.38(18) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C18 C17 C16 119.88(18) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 120.35(17) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C20 119.94(17) . .
C18 C19 S1 118.78(13) . .
C20 C19 S1 121.26(14) . .
C15 C20 C19 120.11(16) . .
C15 C20 S2 118.97(13) . .
C19 C20 S2 120.90(14) . .
C26 C21 C22 119.50(18) . .
C26 C21 S1 120.69(15) . .
C22 C21 S1 119.76(15) . .
C23 C22 C21 120.18(19) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 120.3(2) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 120.0(2) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.39(19) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C21 119.54(18) . .
C25 C26 S2 118.45(15) . .
C21 C26 S2 121.93(15) . .
C21 S1 C19 102.00(9) . .
C26 S2 C20 101.74(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C14 1.412(3) .
C1 C2 1.428(3) .
C1 C6 1.437(2) .
C2 C3 1.360(3) .
C2 H2 0.9300 .
C3 C4 1.415(3) .
C3 H3 0.9300 .
C4 C5 1.348(3) .
C4 H4 0.9300 .
C5 C6 1.428(3) .
C5 H5 0.9300 .
C6 C7 1.388(3) .
C7 C8 1.392(3) .
C7 H7 0.9300 .
C8 C9 1.427(3) .
C8 C13 1.435(3) .
C9 C10 1.353(4) .
C9 H9 0.9300 .
C10 C11 1.415(4) .
C10 H10 0.9300 .
C11 C12 1.361(3) .
C11 H11 0.9300 .
C12 C13 1.429(3) .
C12 H12 0.9300 .
C13 C14 1.405(3) .
C14 C15 1.499(2) .
C15 C16 1.393(3) .
C15 C20 1.399(2) .
C16 C17 1.388(3) .
C16 H16 0.9300 .
C17 C18 1.373(3) .
C17 H17 0.9300 .
C18 C19 1.385(3) .
C18 H18 0.9300 .
C19 C20 1.404(2) .
C19 S1 1.769(2) .
C20 S2 1.7673(18) .
C21 C26 1.394(3) .
C21 C22 1.396(3) .
C21 S1 1.764(2) .
C22 C23 1.377(3) .
C22 H22 0.9300 .
C23 C24 1.382(3) .
C23 H23 0.9300 .
C24 C25 1.380(3) .
C24 H24 0.9300 .
C25 C26 1.392(3) .
C25 H25 0.9300 .
C26 S2 1.769(2) .
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 179.6(2) . . . .
C6 C1 C2 C3 0.5(3) . . . .
C1 C2 C3 C4 -0.2(3) . . . .
C2 C3 C4 C5 0.1(4) . . . .
C3 C4 C5 C6 -0.3(4) . . . .
C4 C5 C6 C7 -178.9(2) . . . .
C4 C5 C6 C1 0.6(3) . . . .
C14 C1 C6 C7 -0.2(3) . . . .
C2 C1 C6 C7 178.86(18) . . . .
C14 C1 C6 C5 -179.76(18) . . . .
C2 C1 C6 C5 -0.7(3) . . . .
C5 C6 C7 C8 -179.9(2) . . . .
C1 C6 C7 C8 0.6(3) . . . .
C6 C7 C8 C9 -178.7(2) . . . .
C6 C7 C8 C13 0.0(3) . . . .
C7 C8 C9 C10 178.5(2) . . . .
C13 C8 C9 C10 -0.3(3) . . . .
C8 C9 C10 C11 1.8(4) . . . .
C9 C10 C11 C12 -1.7(4) . . . .
C10 C11 C12 C13 0.0(3) . . . .
C11 C12 C13 C14 -177.8(2) . . . .
C11 C12 C13 C8 1.4(3) . . . .
C7 C8 C13 C14 -0.8(3) . . . .
C9 C8 C13 C14 177.92(18) . . . .
C7 C8 C13 C12 179.95(18) . . . .
C9 C8 C13 C12 -1.3(3) . . . .
C12 C13 C14 C1 -179.66(18) . . . .
C8 C13 C14 C1 1.2(3) . . . .
C12 C13 C14 C15 3.2(3) . . . .
C8 C13 C14 C15 -175.97(16) . . . .
C2 C1 C14 C13 -179.69(18) . . . .
C6 C1 C14 C13 -0.6(3) . . . .
C2 C1 C14 C15 -2.5(3) . . . .
C6 C1 C14 C15 176.52(16) . . . .
C13 C14 C15 C16 78.8(2) . . . .
C1 C14 C15 C16 -98.4(2) . . . .
C13 C14 C15 C20 -102.7(2) . . . .
C1 C14 C15 C20 80.1(2) . . . .
C20 C15 C16 C17 0.3(3) . . . .
C14 C15 C16 C17 178.86(18) . . . .
C15 C16 C17 C18 -0.3(3) . . . .
C16 C17 C18 C19 -0.4(3) . . . .
C17 C18 C19 C20 0.9(3) . . . .
C17 C18 C19 S1 -177.09(15) . . . .
C16 C15 C20 C19 0.2(3) . . . .
C14 C15 C20 C19 -178.25(16) . . . .
C16 C15 C20 S2 178.77(14) . . . .
C14 C15 C20 S2 0.3(2) . . . .
C18 C19 C20 C15 -0.9(3) . . . .
S1 C19 C20 C15 177.11(14) . . . .
C18 C19 C20 S2 -179.38(14) . . . .
S1 C19 C20 S2 -1.4(2) . . . .
C26 C21 C22 C23 -1.6(3) . . . .
S1 C21 C22 C23 175.89(16) . . . .
C21 C22 C23 C24 2.2(3) . . . .
C22 C23 C24 C25 -0.7(3) . . . .
C23 C24 C25 C26 -1.4(3) . . . .
C24 C25 C26 C21 1.9(3) . . . .
C24 C25 C26 S2 -175.08(15) . . . .
C22 C21 C26 C25 -0.4(3) . . . .
S1 C21 C26 C25 -177.89(15) . . . .
C22 C21 C26 S2 176.47(14) . . . .
S1 C21 C26 S2 -1.0(2) . . . .
C26 C21 S1 C19 -41.29(17) . . . .
C22 C21 S1 C19 141.23(16) . . . .
C18 C19 S1 C21 -139.27(16) . . . .
C20 C19 S1 C21 42.73(17) . . . .
C25 C26 S2 C20 -140.76(15) . . . .
C21 C26 S2 C20 42.33(17) . . . .
C15 C20 S2 C26 140.83(15) . . . .
C19 C20 S2 C26 -40.64(16) . . . .
