#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:51:19 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569705.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_1569705
loop_
_publ_author_name
'Zhao, Shuaiqiang'
'Yang, Zhiqiang'
'Zhang, Xiangyu'
'Liu, Haichao'
'Lv, Yingbo'
'Wang, Shiyin'
'Yang, Zhongzhao'
'Zhang, Shi-Tong'
'Yang, Bing'
_publ_section_title
;
 A functional unit combination strategy for enhancing red room-temperature
 phosphorescence.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              9733
_journal_page_last               9743
_journal_paper_doi               10.1039/d3sc03668e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C12 H6 N2 S3'
_chemical_formula_sum            'C12 H6 N2 S3'
_chemical_formula_weight         274.37
_chemical_name_systematic        thianthreno[2,3-c][1,2,5]thiadiazole
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.6610(10)
_cell_angle_beta                 96.0630(10)
_cell_angle_gamma                98.3570(10)
_cell_formula_units_Z            2
_cell_length_a                   3.98040(10)
_cell_length_b                   11.8021(4)
_cell_length_c                   12.6373(4)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.76
_cell_volume                     564.66(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23770
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.759
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/n-hexane'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0305
_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)+(0.0401P)²+0.2311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2454
_reflns_number_total             2572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03668e2.cif
_cod_data_source_block           ss-bzt
_cod_depositor_comments
'Adding full bibliography for 1569705--1569707.cif.'
_cod_database_code               1569705
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C3(H3), C12(H12), C11(H11), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S2 S 0.18795(10) 0.57497(3) 0.13180(3) 0.03487(11) Uani 1 1 d . . . . .
S3 S 0.04057(10) 0.55649(3) 0.37344(3) 0.03506(11) Uani 1 1 d . . . . .
S1 S 0.35328(13) 0.04849(4) 0.14408(4) 0.04977(14) Uani 1 1 d . . . . .
N2 N 0.2609(4) 0.12798(12) 0.25608(12) 0.0444(3) Uani 1 1 d . . . . .
N1 N 0.3806(4) 0.14238(12) 0.06925(12) 0.0446(3) Uani 1 1 d . . . . .
C8 C 0.3075(3) 0.68015(12) 0.35401(11) 0.0286(3) Uani 1 1 d . . . . .
C5 C 0.2342(3) 0.44593(12) 0.17515(11) 0.0280(3) Uani 1 1 d . . . . .
C7 C 0.3713(4) 0.68887(12) 0.25001(11) 0.0295(3) Uani 1 1 d . . . . .
C4 C 0.1651(3) 0.43751(12) 0.28259(11) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.3143(4) 0.24425(13) 0.13186(12) 0.0335(3) Uani 1 1 d . . . . .
C6 C 0.3138(4) 0.35209(13) 0.10128(11) 0.0337(3) Uani 1 1 d . . . . .
H6 H 0.367353 0.359198 0.031365 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4482(4) 0.77280(13) 0.44603(13) 0.0363(3) Uani 1 1 d . . . . .
H9 H 0.410985 0.766217 0.517534 0.044 Uiso 1 1 calc R . . . .
C2 C 0.2447(4) 0.23553(13) 0.23860(12) 0.0328(3) Uani 1 1 d . . . . .
C3 C 0.1747(4) 0.33500(13) 0.31492(12) 0.0332(3) Uani 1 1 d . . . . .
H3 H 0.135261 0.330770 0.386840 0.040 Uiso 1 1 calc R . . . .
C12 C 0.5715(4) 0.79080(14) 0.23766(14) 0.0390(3) Uani 1 1 d . . . . .
H12 H 0.618270 0.796571 0.166752 0.047 Uiso 1 1 calc R . . . .
C11 C 0.7021(4) 0.88369(14) 0.32932(16) 0.0458(4) Uani 1 1 d . . . . .
H11 H 0.833560 0.954115 0.320956 0.055 Uiso 1 1 calc R . . . .
C10 C 0.6417(4) 0.87418(14) 0.43272(15) 0.0439(4) Uani 1 1 d . . . . .
H10 H 0.734073 0.937889 0.495248 0.053 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
_geom_angle_publ_flag
C7 S2 C5 102.58(6) . . ?
C8 S3 C4 102.56(6) . . ?
N2 S1 N1 101.24(7) . . ?
C2 N2 S1 106.13(11) . . ?
C1 N1 S1 106.06(11) . . ?
C7 C8 S3 121.77(10) . . ?
C7 C8 C9 119.86(13) . . ?
C9 C8 S3 118.34(11) . . ?
C4 C5 S2 120.28(10) . . ?
C6 C5 S2 118.21(10) . . ?
C6 C5 C4 121.36(12) . . ?
C8 C7 S2 120.91(10) . . ?
C8 C7 C12 119.97(13) . . ?
C12 C7 S2 119.07(11) . . ?
C5 C4 S3 120.57(10) . . ?
C3 C4 S3 118.07(10) . . ?
C3 C4 C5 121.25(12) . . ?
N1 C1 C6 126.40(14) . . ?
N1 C1 C2 113.09(14) . . ?
C6 C1 C2 120.50(13) . . ?
C5 C6 C1 118.22(13) . . ?
C10 C9 C8 119.70(15) . . ?
N2 C2 C1 113.48(14) . . ?
N2 C2 C3 126.31(14) . . ?
C3 C2 C1 120.20(13) . . ?
C4 C3 C2 118.40(13) . . ?
C11 C12 C7 119.69(15) . . ?
C10 C11 C12 120.20(15) . . ?
C11 C10 C9 120.55(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
S2 C5 1.7628(14) . ?
S2 C7 1.7628(14) . ?
S3 C8 1.7587(14) . ?
S3 C4 1.7598(14) . ?
S1 N2 1.6130(15) . ?
S1 N1 1.6172(15) . ?
N2 C2 1.3480(19) . ?
N1 C1 1.3522(19) . ?
C8 C7 1.3890(19) . ?
C8 C9 1.395(2) . ?
C5 C4 1.4366(18) . ?
C5 C6 1.369(2) . ?
C7 C12 1.394(2) . ?
C4 C3 1.3695(19) . ?
C1 C6 1.415(2) . ?
C1 C2 1.429(2) . ?
C9 C10 1.381(2) . ?
C2 C3 1.415(2) . ?
C12 C11 1.386(2) . ?
C11 C10 1.381(3) . ?
