#------------------------------------------------------------------------------
#$Date: 2022-10-21 00:38:24 +0200 (Fri 21 de Oct de 2022) $
#$Revision: 278674 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/56/7245697.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_7245697
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         'C6 H5 Br2 N3 S Zn'
_chemical_formula_sum            'C6 H5 Br2 N3 S Zn'
_chemical_formula_weight         376.38
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-02
_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                79.032(3)
_cell_angle_beta                 78.762(3)
_cell_angle_gamma                77.370(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9710(5)
_cell_length_b                   7.5328(7)
_cell_length_c                   11.7015(10)
_cell_measurement_reflns_used    3014
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.80
_cell_volume                     497.70(8)
_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      150(2)
_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  0.0222
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4874
_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         28.031
_diffrn_reflns_theta_min         1.796
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1340 before and 0.0331 after correction. The Ratio of minimum to maximum transmission is 0.5292. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'brownish colourless'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.512
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2394
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0214
_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)+(0.0193P)²+0.3309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2145
_reflns_number_total             2394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01215d2.cif
_cod_data_source_block           ts269a
_cod_database_code               7245697
_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   0.483
_shelx_estimated_absorpt_t_min   0.203
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N4-H4A = N4-H4B
 0.88 with sigma of 0.01
3.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'
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 0.86839(4) 0.76955(3) 0.08330(2) 0.01836(7) Uani 1 1 d . . . . .
Br2 Br 0.57063(5) 0.78213(4) 0.42085(2) 0.02313(8) Uani 1 1 d . . . . .
Zn1 Zn 0.53465(5) 0.75084(4) 0.23295(3) 0.01490(8) Uani 1 1 d . . . . .
S2 S 0.66577(11) 0.39369(8) 0.10755(6) 0.01838(14) Uani 1 1 d . . . . .
N1 N 0.4764(4) 0.5021(3) 0.20540(19) 0.0158(4) Uani 1 1 d . . . . .
N3 N 0.5470(4) 0.2189(3) 0.1164(2) 0.0185(5) Uani 1 1 d . . . . .
N4 N 0.2558(4) -0.0544(3) 0.1784(2) 0.0186(5) Uani 1 1 d D . . . .
H4A H 0.288(5) -0.029(4) 0.1014(9) 0.022 Uiso 1 1 d DR . . . .
H4B H 0.132(3) -0.101(4) 0.184(3) 0.022 Uiso 1 1 d DR . . . .
C1 C 0.3113(4) 0.4002(3) 0.2504(2) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.3552(4) 0.2364(3) 0.1973(2) 0.0157(5) Uani 1 1 d . . . . .
C4 C 0.2004(4) 0.1093(3) 0.2323(2) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.0141(5) 0.1476(4) 0.3174(3) 0.0227(6) Uani 1 1 d . . . . .
H5 H -0.089531 0.063416 0.343590 0.027 Uiso 1 1 calc R . . . .
C6 C -0.0281(5) 0.3121(4) 0.3679(3) 0.0236(6) Uani 1 1 d . . . . .
H6 H -0.162135 0.335056 0.425811 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1142(5) 0.4380(4) 0.3371(2) 0.0195(5) Uani 1 1 d . . . . .
H7 H 0.082253 0.546431 0.372349 0.023 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
Br2 Zn1 Br1 117.096(15) . . ?
N1 Zn1 Br1 97.08(6) . . ?
N1 Zn1 Br2 118.60(6) . . ?
N1 Zn1 N4 104.90(8) . 1_565 ?
N4 Zn1 Br1 108.66(7) 1_565 . ?
N4 Zn1 Br2 109.29(6) 1_565 . ?
N3 S2 N1 98.88(11) . . ?
S2 N1 Zn1 117.43(12) . . ?
C1 N1 Zn1 134.62(18) . . ?
C1 N1 S2 107.95(16) . . ?
C2 N3 S2 107.88(17) . . ?
C4 N4 Zn1 115.09(15) . 1_545 ?
N1 C1 C2 111.1(2) . . ?
N1 C1 C7 128.2(2) . . ?
C7 C1 C2 120.7(2) . . ?
N3 C2 C1 114.1(2) . . ?
N3 C2 C4 125.7(2) . . ?
C4 C2 C1 120.2(2) . . ?
C2 C4 N4 117.8(2) . . ?
C5 C4 N4 124.2(2) . . ?
C5 C4 C2 117.9(2) . . ?
C4 C5 C6 121.0(2) . . ?
C7 C6 C5 123.2(3) . . ?
C6 C7 C1 117.0(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
Br1 Zn1 2.3930(4) . ?
Br2 Zn1 2.3107(4) . ?
Zn1 N1 2.072(2) . ?
Zn1 N4 2.079(2) 1_565 ?
S2 N1 1.645(2) . ?
S2 N3 1.605(2) . ?
N1 C1 1.347(3) . ?
N3 C2 1.336(4) . ?
N4 C4 1.436(3) . ?
C1 C2 1.437(3) . ?
C1 C7 1.412(4) . ?
C2 C4 1.424(3) . ?
C4 C5 1.360(4) . ?
C5 C6 1.426(4) . ?
C6 C7 1.362(4) . ?
