#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:00:41 +0300 (Fri, 05 May 2023) $
#$Revision: 283158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568224.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_1568224
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_moiety         'C18 H10 F4 S2'
_chemical_formula_sum            'C18 H10 F4 S2'
_chemical_formula_weight         366.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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_block_doi                 10.5517/ccdc.csd.cc2c7cpp
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-06-25 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5542(7)
_cell_length_b                   5.6674(2)
_cell_length_c                   18.5760(8)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.29
_cell_measurement_theta_min      3.82
_cell_volume                     1566.38(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26328
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744.0
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0325
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3137
_reflns_number_total             3457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2sc05741g7.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568224--1568235.cif.
;
_cod_original_cell_volume        1566.37(11)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               1568224
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
S1 S 0.16263(2) 0.65846(6) 0.08019(2) 0.03783(15) Uani 1 1 d . . .
S2 S 0.63023(3) 1.12688(7) 0.16232(2) 0.04026(16) Uani 1 1 d . . .
F2 F 0.09830(6) 1.10041(17) 0.14274(5) 0.0393(2) Uani 1 1 d . . .
F1 F 0.03504(6) 0.61637(15) -0.07321(6) 0.0403(2) Uani 1 1 d . . .
F4 F 0.38986(9) 0.62179(17) -0.01688(7) 0.0541(3) Uani 1 1 d . . .
F3 F 0.50118(8) 0.71706(19) 0.11775(6) 0.0537(3) Uani 1 1 d . . .
C7 C 0.07354(9) 0.8509(2) 0.03656(8) 0.0281(3) Uani 1 1 d . . .
C13 C 0.73463(10) 1.0095(2) 0.15729(7) 0.0313(3) Uani 1 1 d . . .
C4 C 0.25126(9) 0.8643(2) 0.11664(9) 0.0321(3) Uani 1 1 d . . .
C8 C 0.01878(9) 0.8049(2) -0.03572(8) 0.0288(3) Uani 1 1 d . . .
C9 C 0.05173(9) 1.0494(2) 0.07145(7) 0.0287(3) Uani 1 1 d . . .
C3 C 0.26917(10) 1.0417(3) 0.07171(9) 0.0411(4) Uani 1 1 d . . .
H3 H 0.2346 1.0539 0.0204 0.049 Uiso 1 1 calc R . .
C5 C 0.30361(11) 0.8406(3) 0.19093(10) 0.0402(4) Uani 1 1 d . . .
H5 H 0.2917 0.7178 0.2215 0.048 Uiso 1 1 calc R . .
C17 C 0.50142(11) 0.8604(2) 0.06039(9) 0.0360(3) Uani 1 1 d . . .
C18 C 0.44379(10) 0.8105(2) -0.00959(9) 0.0352(3) Uani 1 1 d . . .
C11 C 0.82300(11) 0.7064(3) 0.12275(9) 0.0384(3) Uani 1 1 d . . .
H11 H 0.8266 0.5607 0.0985 0.046 Uiso 1 1 calc R . .
C16 C 0.55933(10) 1.0522(2) 0.07211(8) 0.0327(3) Uani 1 1 d . . .
C2 C 0.33778(11) 1.2013(3) 0.10200(11) 0.0474(4) Uani 1 1 d . . .
H2 H 0.3487 1.3266 0.0718 0.057 Uiso 1 1 calc R . .
C10 C 0.90088(11) 0.8316(3) 0.15695(10) 0.0414(4) Uani 1 1 d . . .
H10 H 0.9577 0.7717 0.1564 0.050 Uiso 1 1 calc R . .
C12 C 0.73992(10) 0.7927(3) 0.12382(8) 0.0359(3) Uani 1 1 d . . .
H12 H 0.6869 0.7041 0.1018 0.043 Uiso 1 1 calc R . .
C6 C 0.37352(11) 0.9982(3) 0.22010(10) 0.0469(4) Uani 1 1 d . . .
H6 H 0.4100 0.9818 0.2707 0.056 Uiso 1 1 calc R . .
C1 C 0.39046(11) 1.1791(3) 0.17590(11) 0.0463(4) Uani 1 1 d . . .
H1 H 0.4380 1.2873 0.1962 0.056 Uiso 1 1 calc R . .
C14 C 0.81214(12) 1.1344(2) 0.19159(9) 0.0395(3) Uani 1 1 d . . .
H14 H 0.8086 1.2818 0.2149 0.047 Uiso 1 1 calc R . .
C15 C 0.89527(12) 1.0437(3) 0.19179(10) 0.0451(4) Uani 1 1 d . . .
H15 H 0.9486 1.1283 0.2161 0.054 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
C7 S1 C4 100.77(6) . . ?
C16 S2 C13 100.79(6) . . ?
C9 C7 C8 116.03(12) . . ?
C9 C7 S1 123.53(11) . . ?
C8 C7 S1 120.42(10) . . ?
C12 C13 C14 120.07(14) . . ?
C12 C13 S2 121.80(11) . . ?
C14 C13 S2 118.04(11) . . ?
C5 C4 C3 120.39(14) . . ?
C5 C4 S1 118.59(11) . . ?
C3 C4 S1 121.01(12) . . ?
F1 C8 C7 119.80(12) . . ?
F1 C8 C9 118.15(12) . 3_575 ?
C7 C8 C9 122.05(12) . 3_575 ?
F2 C9 C7 119.98(12) . . ?
F2 C9 C8 118.08(12) . 3_575 ?
C7 C9 C8 121.91(12) . 3_575 ?
C4 C3 C2 119.65(15) . . ?
C4 C5 C6 119.39(14) . . ?
F3 C17 C16 120.12(14) . . ?
F3 C17 C18 118.31(13) . . ?
C16 C17 C18 121.56(13) . . ?
F4 C18 C16 119.63(14) . 3_675 ?
F4 C18 C17 118.37(13) . . ?
C16 C18 C17 122.00(14) 3_675 . ?
C12 C11 C10 120.36(14) . . ?
C17 C16 C18 116.44(13) . 3_675 ?
C17 C16 S2 122.23(11) . . ?
C18 C16 S2 121.28(11) 3_675 . ?
C1 C2 C3 120.42(15) . . ?
C11 C10 C15 119.61(15) . . ?
C13 C12 C11 119.66(14) . . ?
C1 C6 C5 120.45(15) . . ?
C2 C1 C6 119.66(16) . . ?
C15 C14 C13 119.81(14) . . ?
C14 C15 C10 120.45(15) . . ?
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 C7 1.7641(13) . ?
S1 C4 1.7820(15) . ?
S2 C16 1.7680(14) . ?
S2 C13 1.7822(15) . ?
F2 C9 1.3426(15) . ?
F1 C8 1.3392(15) . ?
F4 C18 1.3416(17) . ?
F3 C17 1.3407(17) . ?
C7 C9 1.3889(18) . ?
C7 C8 1.3889(19) . ?
C13 C12 1.3905(18) . ?
C13 C14 1.383(2) . ?
C4 C5 1.389(2) . ?
C4 C3 1.386(2) . ?
C8 C9 1.3786(19) 3_575 ?
C9 C8 1.3786(19) 3_575 ?
C3 C2 1.387(2) . ?
C5 C6 1.389(2) . ?
C17 C16 1.388(2) . ?
C17 C18 1.376(2) . ?
C18 C16 1.387(2) 3_675 ?
C11 C12 1.387(2) . ?
C11 C10 1.388(2) . ?
C16 C18 1.387(2) 3_675 ?
C2 C1 1.384(3) . ?
C10 C15 1.380(3) . ?
C6 C1 1.386(3) . ?
C14 C15 1.390(3) . ?
