#------------------------------------------------------------------------------
#$Date: 2024-05-05 07:11:23 +0300 (Sun, 05 May 2024) $
#$Revision: 291699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248363.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_7248363
loop_
_publ_author_name
'Zheng, He'
'Li, Yan-Xue'
'Xiong, Wen-Chao'
'Wang, Xing-Cong'
'Gong, Shan-Shan'
'Pu, Shouzhi'
'Shi, Rongwei'
'Sun, Qi'
_publ_section_title
;
 Mechanistic insights into diversified photoluminescence behaviours of
 BF₂ complexes of N-benzoyl 2-aminobenzothiazoles.
;
_journal_issue                   15
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11611
_journal_page_last               11617
_journal_paper_doi               10.1039/d4cp00101j
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C15 H11 B F2 N2 O2 S'
_chemical_formula_sum            'C15 H11 B F2 N2 O2 S'
_chemical_formula_weight         332.13
_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             2023-09-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-09-17 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1570(10)
_cell_length_b                   15.2480(7)
_cell_length_c                   13.6954(14)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.458
_cell_measurement_theta_min      2.671
_cell_volume                     1442.9(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7878
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.672
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             680
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1677
_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)+(0.0660P)²+32.5471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3992
_refine_ls_wR_factor_ref         0.4063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2228
_reflns_number_total             2878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cp00101j2.cif
_cod_data_source_block           230504sunq4_0m
_cod_depositor_comments
'Adding full bibliography for 7248361--7248363.cif.'
_cod_database_code               7248363
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I),
 C00J(H00J), C00K(H00K)
2.b Idealised Me refined as rotating group:
 C00M(H00A,H00F,H00H)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
S001 S 0.8639(5) 0.6607(2) 0.6061(2) 0.0435(8) Uani 1 1 d . . . . .
F002 F 0.4919(13) 0.5848(5) 0.2707(5) 0.069(2) Uani 1 1 d . . . . .
O003 O 0.6583(14) 0.4687(5) 0.3639(6) 0.053(2) Uani 1 1 d . . . . .
N004 N 0.7445(12) 0.6178(5) 0.4186(6) 0.0319(19) Uani 1 1 d . . . . .
O005 O 0.6536(14) 0.0869(5) 0.5297(7) 0.056(2) Uani 1 1 d . . . . .
F006 F 0.7996(15) 0.5588(5) 0.2656(6) 0.078(3) Uani 1 1 d . . . . .
N007 N 0.7706(13) 0.4991(6) 0.5341(7) 0.039(2) Uani 1 1 d . . . . .
C008 C 0.7717(15) 0.7102(7) 0.4211(8) 0.035(2) Uani 1 1 d . . . . .
C009 C 0.8327(14) 0.7438(7) 0.5162(8) 0.036(2) Uani 1 1 d . . . . .
C00A C 0.7109(16) 0.4459(7) 0.4588(8) 0.036(2) Uani 1 1 d . . . . .
C00B C 0.8652(16) 0.8317(8) 0.5316(9) 0.043(3) Uani 1 1 d . . . . .
H00B H 0.911707 0.853999 0.596603 0.052 Uiso 1 1 calc R U . . .
C00C C 0.7364(17) 0.7633(7) 0.3374(8) 0.042(3) Uani 1 1 d . . . . .
H00C H 0.693045 0.739831 0.272807 0.051 Uiso 1 1 calc R U . . .
C00D C 0.7672(19) 0.8542(7) 0.3514(9) 0.047(3) Uani 1 1 d . . . . .
H00D H 0.747036 0.891440 0.295882 0.057 Uiso 1 1 calc R U . . .
C00E C 0.8275(17) 0.8873(8) 0.4482(9) 0.045(3) Uani 1 1 d . . . . .
H00E H 0.843211 0.947485 0.457804 0.054 Uiso 1 1 calc R U . . .
C00F C 0.6683(17) 0.1744(8) 0.5212(10) 0.046(3) Uani 1 1 d . . . . .
C00G C 0.7436(17) 0.3208(7) 0.5780(9) 0.042(3) Uani 1 1 d . . . . .
H00G H 0.787794 0.359667 0.631357 0.050 Uiso 1 1 calc R U . . .
C00H C 0.6917(17) 0.3511(7) 0.4797(8) 0.041(3) Uani 1 1 d . . . . .
C00I C 0.6294(18) 0.2928(8) 0.4015(9) 0.048(3) Uani 1 1 d . . . . .
H00I H 0.594514 0.313364 0.335288 0.058 Uiso 1 1 calc R U . . .
C00J C 0.7295(16) 0.2325(8) 0.5965(9) 0.044(3) Uani 1 1 d . . . . .
H00J H 0.763450 0.212554 0.662938 0.052 Uiso 1 1 calc R U . . .
C00K C 0.6179(19) 0.2043(8) 0.4196(9) 0.051(3) Uani 1 1 d . . . . .
H00K H 0.577823 0.165039 0.366299 0.061 Uiso 1 1 calc R U . . .
C00L C 0.7858(16) 0.5848(8) 0.5130(9) 0.045(3) Uani 1 1 d . . . . .
C00M C 0.700(2) 0.0492(9) 0.6311(11) 0.067(4) Uani 1 1 d . . . . .
H00A H 0.719806 -0.012851 0.627026 0.100 Uiso 1 1 calc R U . . .
H00F H 0.595586 0.059809 0.661395 0.100 Uiso 1 1 calc R U . . .
H00H H 0.816278 0.075780 0.671730 0.100 Uiso 1 1 calc R U . . .
B00N B 0.668(2) 0.5583(9) 0.3250(10) 0.046(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 0.0033 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'
B B 0.0013 0.0007 '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'
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
C00L S001 C009 90.5(5) . . ?
C00A O003 B00N 125.4(9) . . ?
C008 N004 B00N 128.1(9) . . ?
C00L N004 C008 110.6(9) . . ?
C00L N004 B00N 121.2(10) . . ?
C00F O005 C00M 118.0(11) . . ?
C00A N007 C00L 117.7(10) . . ?
C009 C008 N004 113.8(10) . . ?
C009 C008 C00C 121.4(10) . . ?
C00C C008 N004 124.8(9) . . ?
C008 C009 S001 110.7(8) . . ?
C008 C009 C00B 121.0(11) . . ?
C00B C009 S001 128.3(9) . . ?
O003 C00A C00H 115.8(9) . . ?
N007 C00A O003 125.3(10) . . ?
N007 C00A C00H 118.9(10) . . ?
C009 C00B H00B 120.6 . . ?
C009 C00B C00E 118.8(10) . . ?
C00E C00B H00B 120.6 . . ?
C008 C00C H00C 120.7 . . ?
C008 C00C C00D 118.6(10) . . ?
C00D C00C H00C 120.7 . . ?
C00C C00D H00D 120.3 . . ?
C00E C00D C00C 119.3(11) . . ?
C00E C00D H00D 120.3 . . ?
C00B C00E H00E 119.6 . . ?
C00D C00E C00B 120.8(11) . . ?
C00D C00E H00E 119.6 . . ?
O005 C00F C00K 113.5(11) . . ?
C00J C00F O005 127.2(12) . . ?
C00J C00F C00K 119.3(11) . . ?
C00H C00G H00G 120.3 . . ?
C00H C00G C00J 119.5(11) . . ?
C00J C00G H00G 120.3 . . ?
C00G C00H C00A 119.9(10) . . ?
C00I C00H C00A 120.4(10) . . ?
C00I C00H C00G 119.6(11) . . ?
C00H C00I H00I 119.5 . . ?
C00H C00I C00K 121.0(11) . . ?
C00K C00I H00I 119.5 . . ?
C00F C00J C00G 121.9(11) . . ?
C00F C00J H00J 119.1 . . ?
C00G C00J H00J 119.1 . . ?
C00F C00K H00K 120.7 . . ?
C00I C00K C00F 118.7(11) . . ?
C00I C00K H00K 120.7 . . ?
N004 C00L S001 114.3(9) . . ?
N004 C00L N007 123.9(11) . . ?
N007 C00L S001 121.8(9) . . ?
O005 C00M H00A 109.5 . . ?
O005 C00M H00F 109.5 . . ?
O005 C00M H00H 109.5 . . ?
H00A C00M H00F 109.5 . . ?
H00A C00M H00H 109.5 . . ?
H00F C00M H00H 109.5 . . ?
F002 B00N O003 110.6(11) . . ?
F002 B00N N004 111.0(10) . . ?
F002 B00N F006 110.6(11) . . ?
O003 B00N N004 106.5(9) . . ?
F006 B00N O003 108.6(10) . . ?
F006 B00N N004 109.4(11) . . ?
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
S001 C009 1.739(11) . ?
S001 C00L 1.705(13) . ?
F002 B00N 1.348(16) . ?
O003 C00A 1.302(13) . ?
O003 B00N 1.475(16) . ?
N004 C008 1.422(13) . ?
N004 C00L 1.346(13) . ?
N004 B00N 1.548(15) . ?
O005 C00F 1.345(14) . ?
O005 C00M 1.459(15) . ?
F006 B00N 1.396(17) . ?
N007 C00A 1.293(13) . ?
N007 C00L 1.350(15) . ?
C008 C009 1.362(14) . ?
C008 C00C 1.372(15) . ?
C009 C00B 1.367(15) . ?
C00A C00H 1.488(15) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.391(16) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.407(15) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.378(16) . ?
C00E H00E 0.9300 . ?
C00F C00J 1.343(16) . ?
C00F C00K 1.419(17) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.379(15) . ?
C00G C00J 1.379(16) . ?
C00H C00I 1.374(16) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.378(17) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00M H00A 0.9600 . ?
C00M H00F 0.9600 . ?
C00M H00H 0.9600 . ?
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
S001 C009 C00B C00E -179.0(9) . . . . ?
O003 C00A C00H C00G -179.9(10) . . . . ?
O003 C00A C00H C00I 2.6(17) . . . . ?
N004 C008 C009 S001 1.4(12) . . . . ?
N004 C008 C009 C00B -179.9(10) . . . . ?
N004 C008 C00C C00D 179.1(11) . . . . ?
O005 C00F C00J C00G 178.1(12) . . . . ?
O005 C00F C00K C00I -179.3(12) . . . . ?
N007 C00A C00H C00G -2.2(17) . . . . ?
N007 C00A C00H C00I -179.7(11) . . . . ?
C008 N004 C00L S001 -1.9(11) . . . . ?
C008 N004 C00L N007 179.1(10) . . . . ?
C008 N004 B00N F002 -56.7(16) . . . . ?
C008 N004 B00N O003 -177.2(10) . . . . ?
C008 N004 B00N F006 65.7(15) . . . . ?
C008 C009 C00B C00E 2.5(17) . . . . ?
C008 C00C C00D C00E -1.4(19) . . . . ?
C009 S001 C00L N004 2.3(9) . . . . ?
C009 S001 C00L N007 -178.7(10) . . . . ?
C009 C008 C00C C00D 0.9(18) . . . . ?
C009 C00B C00E C00D -3.0(18) . . . . ?
C00A O003 B00N F002 -122.8(12) . . . . ?
C00A O003 B00N N004 -2.0(17) . . . . ?
C00A O003 B00N F006 115.7(12) . . . . ?
C00A N007 C00L S001 -179.7(8) . . . . ?
C00A N007 C00L N004 -0.8(17) . . . . ?
C00A C00H C00I C00K 177.5(12) . . . . ?
C00C C008 C009 S001 179.8(9) . . . . ?
C00C C008 C009 C00B -1.5(17) . . . . ?
C00C C00D C00E C00B 2.5(19) . . . . ?
C00G C00H C00I C00K 0.0(19) . . . . ?
C00H C00G C00J C00F 0.7(19) . . . . ?
C00H C00I C00K C00F 1(2) . . . . ?
C00J C00F C00K C00I -1.4(19) . . . . ?
C00J C00G C00H C00A -178.5(11) . . . . ?
C00J C00G C00H C00I -1.0(18) . . . . ?
C00K C00F C00J C00G 0.5(19) . . . . ?
C00L S001 C009 C008 -2.0(8) . . . . ?
C00L S001 C009 C00B 179.3(11) . . . . ?
C00L N004 C008 C009 0.2(13) . . . . ?
C00L N004 C008 C00C -178.0(11) . . . . ?
C00L N004 B00N F002 119.7(12) . . . . ?
C00L N004 B00N O003 -0.7(15) . . . . ?
C00L N004 B00N F006 -117.9(11) . . . . ?
C00L N007 C00A O003 -2.2(18) . . . . ?
C00L N007 C00A C00H -179.7(10) . . . . ?
C00M O005 C00F C00J 2.9(19) . . . . ?
C00M O005 C00F C00K -179.4(11) . . . . ?
B00N O003 C00A N007 4(2) . . . . ?
B00N O003 C00A C00H -178.7(11) . . . . ?
B00N N004 C008 C009 177.0(10) . . . . ?
B00N N004 C008 C00C -1.3(18) . . . . ?
B00N N004 C00L S001 -178.9(9) . . . . ?
B00N N004 C00L N007 2.1(17) . . . . ?
