Synthesis, crystal structure and Hirshfeld surface analysis of bromido-tetra-kis-[5-(prop-2-en-1-yl-sulf-an-yl)-1,3,4-thia-diazol-2-amine-κ<i>N</i><sup>3</sup>]copper(II) bromide.
Atashov, Aziz; Azamova, Mukhlisakhon; Ziyatov, Daminbek; Uzakbergenova, Zamira; Torambetov, Batirbay; Holczbauer, Tamas; Ashurov, Jamshid; Kadirova, Shakhnoza; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 408–412; doi:10.1107/S2056989024002652

data_2023069
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 bromido-tetra-kis-[5-(prop-2-en-1-yl-sulf-an-yl)-1,3,4-thia-diazol-2-amine-&#x3ba;<i>N</i><sup>3</sup>]copper(II)
 bromide.
;
_journal_coeditor_code           NY2003
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              408
_journal_page_last               412
_journal_paper_doi               10.1107/S2056989024002652
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu Br (C5 H7 N3 S2)4] Br'
_chemical_formula_moiety         'C20 H28 Br Cu N12 S8 +, Br -'
_chemical_formula_sum            'C20 H28 Br2 Cu N12 S8'
_chemical_formula_weight         916.38
_chemical_name_systematic
'Bromidotetrakis[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine-\k<i>N</i>^3^]copper(II) bromide'
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.69368(9)
_cell_length_b                   12.69368(9)
_cell_length_c                   11.35879(13)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8030
_cell_measurement_theta_min      3.4770
_cell_volume                     1830.24(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_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>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18450
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.941
_diffrn_reflns_theta_min         3.892
_exptl_absorpt_coefficient_mu    7.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.282
_refine_ls_extinction_coef       0.00018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0273P)^2^+0.9257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                1597
_reflns_number_total             1746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ny2003.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023069.cif.'
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               2023069
_shelx_hkl_checksum              62413
_shelx_res_checksum              39044