Synthesis, crystal structure and Hirshfeld surface analysis of bis[2-amino-5-(ethylsulfanyl)-1,3,4-thiadiazol-3-ium] bis(perchlorato-κO)bis(picolinato-κ2 N,O)copper(II)
Khojabaeva, Gulnaz; Torambetov, Batirbay; Gonnade, Rajesh G.; Uzakbergenova, Zamira; Rasulov, Abdusamat; Kadirova, Shakhnoza; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004992

data_2023532
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 bis[2-amino-5-(ethylsulfanyl)-1,3,4-thiadiazol-3-ium]
 bis(perchlorato-\kO)bis(picolinato-\k2 N,O)copper(II)
;
_journal_coeditor_code           TX2099
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004992
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '(C4 H8 N3 S2)2 [Cu (C6 H4 N1 O2)2 (Cl O4)2]'
_chemical_formula_moiety         '2(C4 H8 N3 S2 +), C12 H8 Cl2 Cu N8 O12 S4'
_chemical_formula_sum            'C20 H24 Cl2 Cu N8 O12 S4'
_chemical_formula_weight         828.13
_chemical_name_systematic
;Bis[2-amino-5-(ethylsulfanyl)-1,3,4-thiadiazol-3-ium]
bis(perchlorato-\k<i>O</i>)bis(picolinato-\k^2^<i>N</i>,<i>O</i>)copper(II)
;
_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   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90.5220(10)
_cell_angle_beta                 98.8180(10)
_cell_angle_gamma                99.4780(10)
_cell_formula_units_Z            1
_cell_length_a                   6.3100(2)
_cell_length_b                   9.8179(2)
_cell_length_c                   13.3493(4)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.57
_cell_volume                     805.57(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28717
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.515
_diffrn_reflns_theta_min         2.566
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       Block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0476P)^2^+0.4379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2937
_reflns_number_total             3315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2099.cif
_cod_data_source_block           I
_cod_database_code               2023532
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.933
_shelx_hkl_checksum              46301
_shelx_res_checksum              65194