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#$Date: 2022-10-21 01:38:24 +0300 (Fri, 21 Oct 2022) $
#$Revision: 278674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/56/7245699.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_7245699
loop_
_publ_author_name
'Pylova, Ekaterina Konstantinovna'
'Khisamov, Radmir M.'
'Bashirov, Denis Aleksandrovich'
'Sukhikh, Taisiya Sergeevna'
'Konchenko, Sergey Nikolaevich'
_publ_section_title
;
 The effect of halides and coordination mode of
 4-amino-2,1,3-benzothiadiazole on the luminescence properties of its Zn
 complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01215D
_journal_year                    2022
_chemical_formula_moiety         'C12 H10 Br2 N6 S2 Zn'
_chemical_formula_sum            'C12 H10 Br2 N6 S2 Zn'
_chemical_formula_weight         527.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-23 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.417(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.4418(12)
_cell_length_b                   4.7724(2)
_cell_length_c                   12.8595(5)
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      3.04
_cell_volume                     1644.73(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4139
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.612
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0759 before and 0.0336 after correction. The Ratio of minimum to maximum transmission is 0.7179. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'grayish yellow'
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0245
_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)+(0.0312P)²+0.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1429
_reflns_number_total             1671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01215d2.cif
_cod_data_source_block           ek15_4
_cod_database_code               7245699
_shelx_shelxl_version_number     2017/1
_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_max   0.826
_shelx_estimated_absorpt_t_min   0.168
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Br1 Br 0.03652(2) 0.15807(6) 0.89974(2) 0.03725(11) Uani 1 1 d . . . . .
Zn1 Zn 0.000000 0.43563(10) 0.750000 0.02855(13) Uani 1 2 d S T P . .
S2 S -0.19451(3) 0.5030(2) 0.54101(6) 0.0500(2) Uani 1 1 d . . . . .
N1 N -0.21311(9) 0.2700(7) 0.6158(2) 0.0473(7) Uani 1 1 d . . . . .
N3 N -0.14335(9) 0.6056(6) 0.61861(19) 0.0393(6) Uani 1 1 d . . . . .
N4 N -0.05738(9) 0.6581(5) 0.7942(2) 0.0311(5) Uani 1 1 d . . . . .
H4A H -0.0440(11) 0.736(8) 0.859(3) 0.037 Uiso 1 1 d R . . . .
H4B H -0.0645(11) 0.789(7) 0.745(2) 0.037 Uiso 1 1 d R . . . .
C1 C -0.17866(10) 0.2637(7) 0.7068(2) 0.0336(6) Uani 1 1 d . . . . .
C2 C -0.13882(9) 0.4570(6) 0.7079(2) 0.0300(6) Uani 1 1 d . . . . .
C4 C -0.09884(9) 0.4763(6) 0.7985(2) 0.0281(6) Uani 1 1 d . . . . .
C5 C -0.10036(10) 0.3086(6) 0.8835(2) 0.0340(7) Uani 1 1 d . . . . .
H5 H -0.074723 0.318508 0.943892 0.041 Uiso 1 1 calc R . . . .
C6 C -0.14051(12) 0.1189(7) 0.8815(2) 0.0408(7) Uani 1 1 d . . . . .
H6 H -0.140364 0.009033 0.941270 0.049 Uiso 1 1 calc R . . . .
C7 C -0.17906(11) 0.0912(7) 0.7960(2) 0.0405(7) Uani 1 1 d . . . . .
H7 H -0.204702 -0.036114 0.796157 0.049 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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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
Br1 Zn1 Br1 112.18(2) . 2_556 ?
N4 Zn1 Br1 106.00(7) . . ?
N4 Zn1 Br1 107.13(6) . 2_556 ?
N4 Zn1 Br1 106.00(7) 2_556 2_556 ?
N4 Zn1 Br1 107.13(6) 2_556 . ?
N4 Zn1 N4 118.53(14) . 2_556 ?
N3 S2 N1 100.62(13) . . ?
C1 N1 S2 106.3(2) . . ?
C2 N3 S2 106.2(2) . . ?
Zn1 N4 H4A 106(2) . . ?
Zn1 N4 H4B 103(2) . . ?
H4A N4 H4B 110(3) . . ?
C4 N4 Zn1 110.71(17) . . ?
C4 N4 H4A 112(2) . . ?
C4 N4 H4B 114(2) . . ?
N1 C1 C2 112.9(3) . . ?
N1 C1 C7 126.6(3) . . ?
C7 C1 C2 120.5(2) . . ?
N3 C2 C1 114.0(2) . . ?
N3 C2 C4 125.8(3) . . ?
C4 C2 C1 120.3(2) . . ?
C2 C4 N4 119.0(2) . . ?
C5 C4 N4 123.0(2) . . ?
C5 C4 C2 117.9(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.9(3) . . ?
C7 C6 H6 118.6 . . ?
C1 C7 H7 121.3 . . ?
C6 C7 C1 117.3(3) . . ?
C6 C7 H7 121.3 . . ?
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
Br1 Zn1 2.3742(4) . ?
Zn1 N4 2.077(2) . ?
Zn1 N4 2.077(2) 2_556 ?
S2 N1 1.622(3) . ?
S2 N3 1.614(2) . ?
N1 C1 1.338(3) . ?
N3 C2 1.332(4) . ?
N4 H4A 0.91(3) . ?
N4 H4B 0.88(3) . ?
N4 C4 1.441(4) . ?
C1 C2 1.428(4) . ?
C1 C7 1.414(4) . ?
C2 C4 1.421(4) . ?
C4 C5 1.363(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.422(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.358(4) . ?
C7 H7 0.9300 . ?
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
Zn1 N4 C4 C2 -94.8(2) . . . . ?
Zn1 N4 C4 C5 81.4(3) . . . . ?
S2 N1 C1 C2 0.3(3) . . . . ?
S2 N1 C1 C7 -179.9(3) . . . . ?
S2 N3 C2 C1 0.0(3) . . . . ?
S2 N3 C2 C4 179.4(2) . . . . ?
N1 S2 N3 C2 0.2(2) . . . . ?
N1 C1 C2 N3 -0.2(4) . . . . ?
N1 C1 C2 C4 -179.6(3) . . . . ?
N1 C1 C7 C6 -179.5(3) . . . . ?
N3 S2 N1 C1 -0.3(3) . . . . ?
N3 C2 C4 N4 -3.9(4) . . . . ?
N3 C2 C4 C5 179.7(3) . . . . ?
N4 C4 C5 C6 -175.8(3) . . . . ?
C1 C2 C4 N4 175.5(2) . . . . ?
C1 C2 C4 C5 -1.0(4) . . . . ?
C2 C1 C7 C6 0.3(4) . . . . ?
C2 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C5 C6 C7 C1 -0.9(5) . . . . ?
C7 C1 C2 N3 -180.0(3) . . . . ?
C7 C1 C2 C4 0.6(4) . . . . ?
