#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:00:41 +0300 (Fri, 05 May 2023) $
#$Revision: 283158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568232.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_1568232
loop_
_publ_author_name
'Shen, Shen'
'Baryshnikov, Glib V.'
'Xie, Qishan'
'Wu, Bin'
'Lv, Meng'
'Sun, Hao'
'Li, Zhongyu'
'Ågren, Hans'
'Chen, Jinquan'
'Zhu, Liangliang'
_publ_section_title
;
 Making multi-twisted luminophores produce persistent room-temperature
 phosphorescence.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              970
_journal_page_last               978
_journal_paper_doi               10.1039/d2sc05741g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C48 H42 S6'
_chemical_formula_weight         811.17
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2c2btm
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-05 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.0773(6)
_cell_length_b                   21.0773(6)
_cell_length_c                   7.9829(3)
_cell_measurement_reflns_used    5532
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.89
_cell_measurement_theta_min      3.65
_cell_volume                     3071.29(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10474
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.930
_diffrn_reflns_theta_min         3.649
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0467P)²+1.6851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1386
_reflns_number_total             1587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05741g8.cif
_cod_data_source_block           ga_211103b_a
_cod_depositor_comments
'Adding full bibliography for 1568224--1568235.cif.'
_cod_original_cell_volume        3071.3(2)
_cod_database_code               1568232
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.794
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.63797(2) 0.46806(2) 0.32078(5) 0.03270(14) Uani 1 1 d . . . . .
C1 C 0.74457(9) 0.63010(9) 0.9839(2) 0.0470(4) Uani 1 1 d . . . . .
H1A H 0.7182 0.6563 1.0083 0.071 Uiso 1 1 calc R U . . .
H1B H 0.7972 0.6652 0.9766 0.071 Uiso 1 1 calc R U . . .
H1C H 0.7355 0.5948 1.0737 0.071 Uiso 1 1 calc R U . . .
C2 C 0.71807(7) 0.58996(7) 0.8196(2) 0.0342(3) Uani 1 1 d . . . . .
C3 C 0.67153(8) 0.51409(8) 0.81548(19) 0.0345(3) Uani 1 1 d . . . . .
H3 H 0.6550 0.4878 0.9178 0.041 Uiso 1 1 calc R U . . .
C4 C 0.64915(7) 0.47666(7) 0.6655(2) 0.0337(3) Uani 1 1 d . . . . .
H4 H 0.6179 0.4250 0.6657 0.040 Uiso 1 1 calc R U . . .
C5 C 0.67202(7) 0.51405(7) 0.51468(18) 0.0296(3) Uani 1 1 d . . . . .
C6 C 0.71708(8) 0.59002(7) 0.5159(2) 0.0346(3) Uani 1 1 d . . . . .
H6 H 0.7323 0.6164 0.4135 0.042 Uiso 1 1 calc R U . . .
C7 C 0.73951(8) 0.62685(7) 0.6674(2) 0.0363(3) Uani 1 1 d . . . . .
H7 H 0.7703 0.6786 0.6672 0.044 Uiso 1 1 calc R U . . .
C8 C 0.65477(7) 0.39344(7) 0.33342(17) 0.0267(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 0.0137 0.0067 '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 0.2925 0.4295 '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
_geom_angle_publ_flag
C5 S1 C8 103.19(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.76(13) . . ?
C7 C2 C1 121.37(13) . . ?
C3 C2 C1 120.88(14) . . ?
C4 C3 C2 121.21(14) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.38(12) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.32(13) . . ?
C4 C5 S1 121.05(10) . . ?
C6 C5 S1 119.35(11) . . ?
C7 C6 C5 119.67(14) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 121.63(13) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C8 C8 C8 119.985(1) 18_545 17 ?
C8 C8 S1 118.88(9) 18_545 . ?
C8 C8 S1 121.02(9) 17 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.7762(14) . ?
S1 C8 1.7795(12) . ?
C1 C2 1.509(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.390(2) . ?
C2 C3 1.3970(19) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3949(18) . ?
C6 C7 1.386(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C8 1.4092(12) 18_545 ?
C8 C8 1.4092(12) 17 ?
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
_geom_torsion_publ_flag
C7 C2 C3 C4 1.8(2) . . . . ?
C1 C2 C3 C4 -177.68(13) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 S1 -174.82(10) . . . . ?
C8 S1 C5 C4 -52.92(12) . . . . ?
C8 S1 C5 C6 133.14(11) . . . . ?
C4 C5 C6 C7 1.27(19) . . . . ?
S1 C5 C6 C7 175.32(10) . . . . ?
C5 C6 C7 C2 -0.1(2) . . . . ?
C3 C2 C7 C6 -1.3(2) . . . . ?
C1 C2 C7 C6 178.09(13) . . . . ?
C5 S1 C8 C8 116.38(15) . . . 18_545 ?
C5 S1 C8 C8 -67.51(16) . . . 17 ?
