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_7245698
_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_absolute_configuration ad
_chemical_formula_moiety         'C6 H5 I2 N3 S Zn'
_chemical_formula_sum            'C6 H5 I2 N3 S Zn'
_chemical_formula_weight         470.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 95.8400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5768(5)
_cell_length_b                   10.8025(4)
_cell_length_c                   7.0493(2)
_cell_measurement_reflns_used    2301
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.35
_cell_volume                     1104.26(6)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4156
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.351
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.963
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0839 before and 0.0249 after correction. The Ratio of minimum to maximum transmission is 0.7093. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.829
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2009
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0337
_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/[\s^2^(Fo^2^)+(0.0460P)^2^+1.3376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1901
_reflns_number_total             2009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01215d2.cif
_cod_data_source_block           ts225d
_cod_database_code               7245698
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.503
_shelx_estimated_absorpt_t_min   0.299
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.59(6)
 0.41(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Restrained distances
 C24-C22 \\sim C14-C12
 with sigma of 0.02
 C25-C24 \\sim C15-C14
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(C14) = Uiso(C24)
5. Others
 Sof(I11)=Sof(I12)=Sof(Zn2)=Sof(S22)=Sof(N21)=Sof(N23)=Sof(N24)=Sof(H24A)=
 Sof(H24B)=Sof(C21)=Sof(C22)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=1-FVAR(1)
 Sof(I21)=Sof(I22)=Sof(Zn1)=Sof(S12)=Sof(N11)=Sof(N13)=Sof(N14)=Sof(H14A)=
 Sof(H14B)=Sof(C11)=Sof(C12)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 N14(H14A,H14B), N24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C25(H25), C26(H26), C27(H27)
;
_shelx_res_checksum              85384
_shelx_hkl_checksum              96433
_olex2_submission_special_instructions 'No special instructions were received'