The effect of halides and coordination mode of 4-amino-2,1,3-benzothiadiazole on the luminescence properties of its Zn complexes
Pylova, Ekaterina Konstantinovna; Khisamov, Radmir M.; Bashirov, Denis Aleksandrovich; Sukhikh, Taisiya Sergeevna; Konchenko, Sergey Nikolaevich; CrystEngComm  (2022) –; doi:10.1039/D2CE01215D

data_7245699
_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       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       '\w and \f 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 \l/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/[\s^2^(Fo^2^)+(0.0312P)^2^+0.6382P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            d2ce01215d2.cif
_cod_data_source_block           ek15_4
_cod_database_code               7245699
_shelx_shelxl_version_number     2017/1
_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)
;
_shelx_res_checksum              19867
_shelx_hkl_checksum              88248
_olex2_submission_special_instructions 'No special instructions were received'