Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (<i>Pesta</i>) and its heterometallic π,σ-complex [Cu~2~FeCl~2~(<i>Pesta</i>)~4~][FeCl~4~]
Slyvka, Yurii; Kinzhybalo, Vasyl; Shyyka, Olga; Mys'kiv, Marian; Acta Crystallographica Section C 77 (2021) 249–256; doi:10.1107/S2053229621004198

data_2022368
_publ_section_title
;
 Synthesis, structure and computational study of
 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (<i>Pesta</i>) and
 its heterometallic \p,\s-complex [Cu~2~FeCl~2~(<i>Pesta</i>)~4~][FeCl~4~]
;
_journal_coeditor_code           VP3015
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              249
_journal_page_last               256
_journal_paper_doi               10.1107/S2053229621004198
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C5 H7 N3 S2'
_chemical_formula_moiety         'C5 H7 N3 S2'
_chemical_formula_sum            'C5 H7 N3 S2'
_chemical_formula_weight         173.26
_chemical_name_systematic
;
5-[(Prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_angle_gamma                80.62(3)
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_cell_length_a                   6.088(3)
_cell_length_b                   7.826(3)
_cell_length_c                   8.623(3)
_cell_measurement_reflns_used    2650
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      29.6830
_cell_measurement_theta_min      3.3590
_cell_volume                     383.9(3)
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;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      160.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5125
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.564
_diffrn_reflns_theta_min         3.391
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.257
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0684P)^2^+0.0481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                1648
_reflns_number_total             1923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3015sup1.cif
_cod_data_source_block           Pesta
_cod_depositor_comments
'Adding full bibliography for 2022368--2022369.cif.'
_cod_database_code               2022368
_cod_database_fobs_code          2022368
_shelx_estimated_absorpt_t_min   0.607
_shelx_estimated_absorpt_t_max   0.857
_shelx_hkl_checksum              78774
_shelx_res_checksum              67832