#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:51:19 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569706.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_1569706
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 O S2'
_chemical_formula_sum            'C12 H6 N2 O S2'
_chemical_formula_weight         258.31
_chemical_name_systematic        phenoxathiino[2,3-c][1,2,5]thiadiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 93.458(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4489(10)
_cell_length_b                   3.8802(2)
_cell_length_c                   18.6217(13)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.50
_cell_volume                     1042.12(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0667
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21421
_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         27.488
_diffrn_reflns_theta_min         2.825
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       strip
_exptl_crystal_F_000             528
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/n-hexane'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0414
_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)+(0.0457P)²+0.4268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1734
_reflns_number_total             2368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03668e2.cif
_cod_data_source_block           so-bzt
_cod_depositor_comments
'Adding full bibliography for 1569705--1569707.cif.'
_cod_database_code               1569706
_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:
 C3(H3), C6(H6), C9(H9), C12(H12), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.65325(4) 0.74412(16) 0.71312(3) 0.03648(17) Uani 1 1 d . . . . .
S1 S 0.89274(4) 0.28438(18) 0.45370(3) 0.0452(2) Uani 1 1 d . . . . .
O1 O 0.53056(11) 0.3795(5) 0.59142(9) 0.0494(5) Uani 1 1 d . . . . .
N1 N 0.78349(15) 0.1890(5) 0.44349(11) 0.0419(5) Uani 1 1 d . . . . .
N2 N 0.89686(14) 0.4660(5) 0.53200(10) 0.0407(5) Uani 1 1 d . . . . .
C3 C 0.77991(15) 0.5928(6) 0.61902(11) 0.0303(5) Uani 1 1 d . . . . .
H3 H 0.822652 0.699870 0.652777 0.036 Uiso 1 1 calc R . . . .
C5 C 0.62355(15) 0.4053(6) 0.58136(12) 0.0319(5) Uani 1 1 d . . . . .
C2 C 0.80993(15) 0.4603(6) 0.55380(11) 0.0307(5) Uani 1 1 d . . . . .
C8 C 0.53862(15) 0.5985(6) 0.71456(11) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.74475(16) 0.3019(6) 0.50295(11) 0.0325(5) Uani 1 1 d . . . . .
C4 C 0.68854(15) 0.5646(5) 0.63288(11) 0.0294(5) Uani 1 1 d . . . . .
C7 C 0.49156(15) 0.4448(6) 0.65603(12) 0.0330(5) Uani 1 1 d . . . . .
C6 C 0.65015(16) 0.2756(6) 0.51825(12) 0.0351(5) Uani 1 1 d . . . . .
H6 H 0.606431 0.169690 0.485088 0.042 Uiso 1 1 calc R . . . .
C9 C 0.49153(17) 0.6553(6) 0.77676(12) 0.0388(5) Uani 1 1 d . . . . .
H9 H 0.523173 0.754634 0.817913 0.047 Uiso 1 1 calc R . . . .
C12 C 0.39975(16) 0.3520(6) 0.65831(13) 0.0386(5) Uani 1 1 d . . . . .
H12 H 0.368362 0.245060 0.617913 0.046 Uiso 1 1 calc R . . . .
C10 C 0.39933(17) 0.5679(7) 0.77865(13) 0.0436(6) Uani 1 1 d . . . . .
H10 H 0.367116 0.612814 0.820641 0.052 Uiso 1 1 calc R . . . .
C11 C 0.35372(17) 0.4156(7) 0.71985(14) 0.0434(6) Uani 1 1 d . . . . .
H11 H 0.290264 0.354038 0.721598 0.052 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'
O O 0.0106 0.0060 '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
C8 S2 C4 102.06(10) . . ?
N2 S1 N1 100.83(10) . . ?
C5 O1 C7 124.02(17) . . ?
C1 N1 S1 106.25(16) . . ?
C2 N2 S1 106.32(16) . . ?
C4 C3 C2 119.0(2) . . ?
O1 C5 C4 123.0(2) . . ?
C6 C5 O1 115.00(19) . . ?
C6 C5 C4 122.0(2) . . ?
N2 C2 C3 126.6(2) . . ?
N2 C2 C1 113.4(2) . . ?
C3 C2 C1 120.1(2) . . ?
C7 C8 S2 123.15(17) . . ?
C7 C8 C9 118.7(2) . . ?
C9 C8 S2 118.06(18) . . ?
N1 C1 C2 113.2(2) . . ?
N1 C1 C6 126.7(2) . . ?
C6 C1 C2 120.1(2) . . ?
C3 C4 S2 117.65(16) . . ?
C3 C4 C5 120.5(2) . . ?
C5 C4 S2 121.80(17) . . ?
O1 C7 C8 123.9(2) . . ?
C12 C7 O1 115.0(2) . . ?
C12 C7 C8 121.1(2) . . ?
C5 C6 C1 118.4(2) . . ?
C10 C9 C8 120.2(2) . . ?
C7 C12 C11 119.4(2) . . ?
C11 C10 C9 120.2(2) . . ?
C10 C11 C12 120.3(2) . . ?
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 C8 1.752(2) . ?
S2 C4 1.752(2) . ?
S1 N1 1.621(2) . ?
S1 N2 1.617(2) . ?
O1 C5 1.371(3) . ?
O1 C7 1.383(3) . ?
N1 C1 1.344(3) . ?
N2 C2 1.343(3) . ?
C3 C2 1.411(3) . ?
C3 C4 1.365(3) . ?
C5 C4 1.441(3) . ?
C5 C6 1.355(3) . ?
C2 C1 1.433(3) . ?
C8 C7 1.384(3) . ?
C8 C9 1.396(3) . ?
C1 C6 1.417(3) . ?
C7 C12 1.378(3) . ?
C9 C10 1.377(3) . ?
C12 C11 1.381(3) . ?
C10 C11 1.377(4) . ?
