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#$Date: 2022-03-25 11:47:17 +0200 (Fri, 25 Mar 2022) $
#$Revision: 273985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/48/8104871.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_8104871
loop_
_publ_author_name
'Jing, Nie'
'Jian-Hua, Wei'
'Zhong-Hai, Ni'
_publ_section_title
;
 Synthesis, crystal structure and optical property of
 1,6-bis(p-tolylthio)pyrene, C30H22S2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              21
_journal_page_last               23
_journal_paper_doi               10.1515/ncrs-2020-0466
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C30 H22 S2'
_chemical_formula_sum            'C30 H22 S2'
_chemical_formula_weight         446.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                110.4180(10)
_cell_angle_beta                 97.6810(10)
_cell_angle_gamma                108.8430(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5621(2)
_cell_length_b                   8.6787(3)
_cell_length_c                   9.8951(3)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      3.01
_cell_volume                     553.33(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23062
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       Needle
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.105(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²+0.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2191
_reflns_number_total             2535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0466_suppl.cif
_cod_data_source_block           02
_cod_database_code               8104871
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.59330(6) 0.46231(5) 0.78017(5) 0.04470(18) Uani 1 1 d . . . . .
C1 C 0.3410(2) 0.3660(2) 0.68812(16) 0.0317(3) Uani 1 1 d . . . . .
C2 C 0.2338(2) 0.4693(2) 0.68480(17) 0.0351(3) Uani 1 1 d . . . . .
H2 H 0.2964 0.5963 0.7341 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0375(2) 0.3889(2) 0.61058(17) 0.0344(3) Uani 1 1 d . . . . .
H3 H -0.0335 0.4617 0.6117 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0583(2) 0.20304(19) 0.53402(15) 0.0298(3) Uani 1 1 d . . . . .
C5 C 0.04792(19) 0.09514(18) 0.53799(14) 0.0277(3) Uani 1 1 d . . . . .
C6 C 0.2490(2) 0.17722(18) 0.61739(15) 0.0288(3) Uani 1 1 d . . . . .
C7 C -0.2596(2) 0.1167(2) 0.45174(17) 0.0338(3) Uani 1 1 d . . . . .
H7 H -0.3311 0.1879 0.4478 0.041 Uiso 1 1 calc R U . . .
C8 C -0.3502(2) -0.0632(2) 0.37955(16) 0.0327(3) Uani 1 1 d . . . . .
H8 H -0.4838 -0.1159 0.3255 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6586(2) 0.6951(2) 0.83391(17) 0.0349(3) Uani 1 1 d . . . . .
C10 C 0.7003(2) 0.7690(2) 0.73245(17) 0.0400(4) Uani 1 1 d . . . . .
H10 H 0.6856 0.6940 0.6316 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7635(2) 0.9525(2) 0.77856(18) 0.0395(4) Uani 1 1 d . . . . .
H11 H 0.7895 1.0019 0.7079 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7896(2) 1.0660(2) 0.92575(17) 0.0353(3) Uani 1 1 d . . . . .
C13 C 0.7460(3) 0.9895(2) 1.02546(18) 0.0433(4) Uani 1 1 d . . . . .
H13 H 0.7610 1.0646 1.1264 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6811(2) 0.8063(2) 0.98101(18) 0.0416(4) Uani 1 1 d . . . . .
H14 H 0.6519 0.7566 1.0510 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8636(3) 1.2651(2) 0.9741(2) 0.0498(4) Uani 1 1 d . . . . .
H15A H 0.9370 1.2979 0.9069 0.075 Uiso 1 1 calc R U . . .
H15B H 0.9486 1.3263 1.0771 0.075 Uiso 1 1 calc R U . . .
H15C H 0.7534 1.3010 0.9699 0.075 Uiso 1 1 calc R U . . .
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
C1 S1 C9 103.71(7) . .
C2 C1 C6 120.11(13) . .
C2 C1 S1 122.51(12) . .
C6 C1 S1 117.37(11) . .
C3 C2 C1 120.73(14) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 121.27(13) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C3 C4 C7 122.43(13) . .
C3 C4 C5 118.82(13) . .
C7 C4 C5 118.75(13) . .
C5 C5 C6 120.26(15) 2_556 .
C5 C5 C4 119.69(15) 2_556 .
C6 C5 C4 120.05(13) . .
C1 C6 C5 118.95(12) . .
C1 C6 C8 122.79(13) . 2_556
C5 C6 C8 118.26(13) . 2_556
C8 C7 C4 121.58(13) . .
C8 C7 H7 119.2 . .
C4 C7 H7 119.2 . .
C7 C8 C6 121.46(13) . 2_556
C7 C8 H8 119.3 . .
C6 C8 H8 119.3 2_556 .
C14 C9 C10 119.52(14) . .
C14 C9 S1 119.98(12) . .
C10 C9 S1 120.36(12) . .
C11 C10 C9 119.80(14) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 121.46(14) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C13 117.92(14) . .
C11 C12 C15 120.47(14) . .
C13 C12 C15 121.61(14) . .
C14 C13 C12 121.39(14) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C9 119.89(14) . .
C13 C14 H14 120.1 . .
C9 C14 H14 120.1 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.7725(15) .
S1 C9 1.7729(16) .
C1 C2 1.395(2) .
C1 C6 1.411(2) .
C2 C3 1.383(2) .
C2 H2 0.9500 .
C3 C4 1.395(2) .
C3 H3 0.9500 .
C4 C7 1.431(2) .
C4 C5 1.4238(19) .
C5 C5 1.426(3) 2_556
C5 C6 1.4236(19) .
C6 C8 1.4383(19) 2_556
C7 C8 1.349(2) .
C7 H7 0.9500 .
C8 C6 1.4383(19) 2_556
C8 H8 0.9500 .
C9 C14 1.388(2) .
C9 C10 1.387(2) .
C10 C11 1.384(2) .
C10 H10 0.9500 .
C11 C12 1.388(2) .
C11 H11 0.9500 .
C12 C13 1.387(2) .
C12 C15 1.502(2) .
C13 C14 1.383(2) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
