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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/47/1514772.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_1514772
loop_
_publ_author_name
'Wang, Kai'
'Huang, Shuo'
'Zhang, Yu'
'Zhao, Shanshan'
'Zhang, Hongyu'
'Wang, Yue'
_publ_section_title
;
 Multicolor fluorescence and electroluminescence of an ICT-type organic
 solid tuned by modulating the accepting nature of the central core
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3288
_journal_paper_doi               10.1039/c3sc51091c
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C40 H28 N4 S2'
_chemical_formula_sum            'C40 H28 N4 S2'
_chemical_formula_weight         628.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 118.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6569(19)
_cell_length_b                   10.140(2)
_cell_length_c                   18.898(5)
_cell_measurement_temperature    291(2)
_cell_volume                     1627.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12103
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.9556
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.036
_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     208
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0401
_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)+(0.0409P)²+0.3560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2108
_reflns_number_total             2848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51091c.txt
_cod_data_source_block           1
_cod_original_cell_volume        1627.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1514772
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
S1 S 0.50672(7) -0.89513(6) -0.09087(3) 0.0614(2) Uani 1 1 d .
N1 N 0.40307(18) -0.85809(16) 0.01210(9) 0.0489(4) Uani 1 1 d .
N2 N 0.17018(19) -0.29462(17) -0.17091(10) 0.0544(5) Uani 1 1 d .
C1 C 0.4133(2) -0.80121(19) -0.04756(11) 0.0441(5) Uani 1 1 d .
C2 C 0.2042(2) -0.23509(19) -0.22968(12) 0.0465(5) Uani 1 1 d .
C3 C 0.2561(2) -0.4584(2) -0.06362(11) 0.0511(5) Uani 1 1 d .
H1 H 0.2314 -0.4010 -0.0329 0.061 Uiso 1 1 calc R
C4 C 0.3147(2) -0.5811(2) -0.03406(12) 0.0493(5) Uani 1 1 d .
H3 H 0.3289 -0.6055 0.0164 0.059 Uiso 1 1 calc R
C5 C 0.3535(2) -0.66985(19) -0.07816(11) 0.0427(4) Uani 1 1 d .
C6 C 0.5304(2) -1.0197(2) -0.02431(11) 0.0461(5) Uani 1 1 d .
C7 C 0.3322(2) -0.6283(2) -0.15301(11) 0.0486(5) Uani 1 1 d .
H2 H 0.3585 -0.6852 -0.1833 0.058 Uiso 1 1 calc R
C8 C 0.2328(2) -0.41850(19) -0.13949(11) 0.0461(5) Uani 1 1 d .
C9 C 0.0663(2) -0.2287(2) -0.14851(12) 0.0502(5) Uani 1 1 d .
C10 C 0.2736(2) -0.5059(2) -0.18318(11) 0.0498(5) Uani 1 1 d .
H4 H 0.2609 -0.4812 -0.2333 0.060 Uiso 1 1 calc R
C11 C 0.0902(3) -0.0986(2) -0.12595(13) 0.0650(6) Uani 1 1 d .
H7 H 0.1720 -0.0520 -0.1272 0.078 Uiso 1 1 calc R
C12 C 0.0865(3) -0.2049(2) -0.30466(14) 0.0653(6) Uani 1 1 d .
H5 H -0.0181 -0.2207 -0.3181 0.078 Uiso 1 1 calc R
C13 C 0.3938(3) -0.1527(3) -0.26560(16) 0.0792(8) Uani 1 1 d .
H11 H 0.4980 -0.1340 -0.2515 0.095 Uiso 1 1 calc R
C14 C -0.0586(3) -0.2966(3) -0.14887(15) 0.0716(7) Uani 1 1 d .
H8 H -0.0779 -0.3840 -0.1658 0.086 Uiso 1 1 calc R
C15 C 0.3579(2) -0.2084(2) -0.21012(14) 0.0629(6) Uani 1 1 d .
H6 H 0.4383 -0.2283 -0.1589 0.076 Uiso 1 1 calc R
C16 C -0.1542(3) -0.2330(4) -0.12376(19) 0.0985(11) Uani 1 1 d .
H14 H -0.2370 -0.2784 -0.1229 0.118 Uiso 1 1 calc R
C17 C 0.2781(4) -0.1247(3) -0.34074(17) 0.0821(8) Uani 1 1 d .
H10 H 0.3031 -0.0883 -0.3784 0.098 Uiso 1 1 calc R
C18 C -0.0073(4) -0.0367(3) -0.10143(15) 0.0901(9) Uani 1 1 d .
H13 H 0.0096 0.0512 -0.0857 0.108 Uiso 1 1 calc R
C19 C 0.1246(3) -0.1499(3) -0.36116(15) 0.0827(8) Uani 1 1 d .
H9 H 0.0452 -0.1305 -0.4127 0.099 Uiso 1 1 calc R
C20 C -0.1284(4) -0.1044(4) -0.10030(17) 0.1053(13) Uani 1 1 d .
H12 H -0.1934 -0.0627 -0.0835 0.126 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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
C6 S1 C1 88.64(9) . .
C1 N1 C6 108.83(15) . 3_635
C8 N2 C9 121.19(15) . .
C8 N2 C2 119.69(14) . .
C9 N2 C2 119.04(15) . .
N1 C1 C5 124.43(16) . .
N1 C1 S1 115.29(14) . .
C5 C1 S1 120.28(13) . .
C12 C2 C15 119.66(19) . .
C12 C2 N2 120.94(18) . .
C15 C2 N2 119.40(19) . .
C4 C3 C8 120.90(18) . .
C4 C3 H1 119.6 . .
C8 C3 H1 119.6 . .
C3 C4 C5 121.26(18) . .
C3 C4 H3 119.4 . .
C5 C4 H3 119.4 . .
C7 C5 C4 117.35(18) . .
C7 C5 C1 121.22(17) . .
C4 C5 C1 121.44(16) . .
C6 C6 N1 118.1(2) 3_635 3_635
C6 C6 S1 109.15(19) 3_635 .
N1 C6 S1 132.75(13) 3_635 .
C10 C7 C5 121.88(18) . .
C10 C7 H2 119.1 . .
C5 C7 H2 119.1 . .
C10 C8 N2 120.55(17) . .
C10 C8 C3 118.06(18) . .
N2 C8 C3 121.39(17) . .
C11 C9 C14 119.8(2) . .
C11 C9 N2 120.33(19) . .
C14 C9 N2 119.9(2) . .
C7 C10 C8 120.54(18) . .
C7 C10 H4 119.7 . .
C8 C10 H4 119.7 . .
C9 C11 C18 120.0(2) . .
C9 C11 H7 120.0 . .
C18 C11 H7 120.0 . .
C2 C12 C19 119.3(2) . .
C2 C12 H5 120.3 . .
C19 C12 H5 120.3 . .
C17 C13 C15 120.3(2) . .
C17 C13 H11 119.9 . .
C15 C13 H11 119.9 . .
C16 C14 C9 119.2(3) . .
C16 C14 H8 120.4 . .
C9 C14 H8 120.4 . .
C13 C15 C2 120.5(2) . .
C13 C15 H6 119.7 . .
C2 C15 H6 119.7 . .
C20 C16 C14 120.7(3) . .
C20 C16 H14 119.7 . .
C14 C16 H14 119.7 . .
C13 C17 C19 120.0(2) . .
C13 C17 H10 120.0 . .
C19 C17 H10 120.0 . .
C20 C18 C11 120.2(3) . .
C20 C18 H13 119.9 . .
C11 C18 H13 119.9 . .
C17 C19 C12 120.2(2) . .
C17 C19 H9 119.9 . .
C12 C19 H9 119.9 . .
C16 C20 C18 120.1(3) . .
C16 C20 H12 119.9 . .
C18 C20 H12 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C6 1.7192(19) .
S1 C1 1.7588(18) .
N1 C1 1.311(2) .
N1 C6 1.364(2) 3_635
N2 C8 1.398(2) .
N2 C9 1.427(2) .
N2 C2 1.433(2) .
C1 C5 1.457(3) .
C2 C12 1.364(3) .
C2 C15 1.375(3) .
C3 C4 1.370(3) .
C3 C8 1.401(3) .
C3 H1 0.9300 .
C4 C5 1.394(3) .
C4 H3 0.9300 .
C5 C7 1.394(3) .
C6 C6 1.364(3) 3_635
C6 N1 1.364(2) 3_635
C7 C10 1.370(3) .
C7 H2 0.9300 .
C8 C10 1.390(3) .
C9 C11 1.372(3) .
C9 C14 1.386(3) .
C10 H4 0.9300 .
C11 C18 1.382(3) .
C11 H7 0.9300 .
C12 C19 1.400(3) .
C12 H5 0.9300 .
C13 C17 1.355(4) .
C13 C15 1.373(3) .
C13 H11 0.9300 .
C14 C16 1.382(4) .
C14 H8 0.9300 .
C15 H6 0.9300 .
C16 C20 1.361(5) .
C16 H14 0.9300 .
C17 C19 1.366(4) .
C17 H10 0.9300 .
C18 C20 1.365(4) .
C18 H13 0.9300 .
C19 H9 0.9300 .
C20 H12 0.9300 .
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_4
C6 N1 C1 C5 179.52(17) 3_635 .
C6 N1 C1 S1 -0.5(2) 3_635 .
C6 S1 C1 N1 0.79(16) . .
C6 S1 C1 C5 -179.19(16) . .
C8 N2 C2 C12 119.5(2) . .
C9 N2 C2 C12 -57.5(3) . .
C8 N2 C2 C15 -60.4(3) . .
C9 N2 C2 C15 122.7(2) . .
C8 C3 C4 C5 0.2(3) . .
C3 C4 C5 C7 0.8(3) . .
C3 C4 C5 C1 -178.90(18) . .
N1 C1 C5 C7 -163.71(18) . .
S1 C1 C5 C7 16.3(2) . .
N1 C1 C5 C4 16.0(3) . .
S1 C1 C5 C4 -164.03(15) . .
C1 S1 C6 C6 -0.8(2) . 3_635
C1 S1 C6 N1 -179.8(2) . 3_635
C4 C5 C7 C10 -0.9(3) . .
C1 C5 C7 C10 178.85(17) . .
C9 N2 C8 C10 151.85(19) . .
C2 N2 C8 C10 -25.0(3) . .
C9 N2 C8 C3 -28.0(3) . .
C2 N2 C8 C3 155.07(19) . .
C4 C3 C8 C10 -1.2(3) . .
C4 C3 C8 N2 178.74(18) . .
C8 N2 C9 C11 132.2(2) . .
C2 N2 C9 C11 -50.9(3) . .
C8 N2 C9 C14 -47.3(3) . .
C2 N2 C9 C14 129.6(2) . .
C5 C7 C10 C8 -0.1(3) . .
N2 C8 C10 C7 -178.79(18) . .
C3 C8 C10 C7 1.1(3) . .
C14 C9 C11 C18 1.9(3) . .
N2 C9 C11 C18 -177.56(19) . .
C15 C2 C12 C19 1.5(3) . .
N2 C2 C12 C19 -178.4(2) . .
C11 C9 C14 C16 -2.2(3) . .
N2 C9 C14 C16 177.3(2) . .
C17 C13 C15 C2 -0.8(4) . .
C12 C2 C15 C13 -0.5(3) . .
N2 C2 C15 C13 179.3(2) . .
C9 C14 C16 C20 1.2(4) . .
C15 C13 C17 C19 1.1(4) . .
C9 C11 C18 C20 -0.6(4) . .
C13 C17 C19 C12 -0.1(4) . .
C2 C12 C19 C17 -1.2(4) . .
C14 C16 C20 C18 0.1(4) . .
C11 C18 C20 C16 -0.4(4) . .
