#------------------------------------------------------------------------------
#$Date: 2023-08-17 04:47:18 +0300 (Thu, 17 Aug 2023) $
#$Revision: 285800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022838
loop_
_publ_author_name
'Huseynov, Elnur Z.'
'Akkurt, Mehmet'
'Brito, Ivan'
'Bhattarai, Ajaya'
'Naghiyev, Farid N.'
'Asadov, Khammed A.'
'Maharramov, Abel M.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium
chloride monohydrate
;
_journal_coeditor_code WM5691
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023007090
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C7 H12 N5 S2 +, Cl -, H2 O'
_chemical_formula_moiety 'C7 H12 N5 S2 +, Cl -, H2 O'
_chemical_formula_sum 'C7 H14 Cl N5 O S2'
_chemical_formula_weight 283.80
_chemical_name_systematic
'2-Amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate'
_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 mixed
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 77.191(3)
_cell_angle_beta 83.660(3)
_cell_angle_gamma 67.860(2)
_cell_formula_units_Z 2
_cell_length_a 6.3279(4)
_cell_length_b 7.7816(6)
_cell_length_c 14.1342(10)
_cell_measurement_reflns_used 9921
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 36.298
_cell_measurement_theta_min 2.957
_cell_volume 628.35(8)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0532
_diffrn_reflns_av_unetI/netI 0.0406
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 34019
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 36.298
_diffrn_reflns_theta_min 2.957
_exptl_absorpt_coefficient_mu 0.624
_exptl_absorpt_correction_T_max 0.7471
_exptl_absorpt_correction_T_min 0.5703
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015).
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.500
_exptl_crystal_description prism
_exptl_crystal_F_000 296
_exptl_crystal_size_max 0.040
_exptl_crystal_size_mid 0.030
_exptl_crystal_size_min 0.030
_refine_diff_density_max 0.498
_refine_diff_density_min -0.289
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.046
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 171
_refine_ls_number_reflns 6058
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.046
_refine_ls_R_factor_all 0.0524
_refine_ls_R_factor_gt 0.0357
_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^)+(0.0567P)^2^+0.0995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1016
_refine_ls_wR_factor_ref 0.1146
_reflns_number_gt 4589
_reflns_number_total 6058
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5691sup1.cif
_cod_data_source_block I
_cod_database_code 2022838
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.975
_shelx_estimated_absorpt_t_max 0.982
_shelx_hkl_file
;
-1 0 0 1354.46 67.89
1 0 0 1382.76 67.89
-2 0 0 655.23 35.70
2 0 0 673.23 35.80
-3 0 0 69.39 3.80
-3 0 0 77.39 8.60
-3 0 0 71.49 3.50
-3 0 0 68.49 3.70
-3 0 0 61.69 3.90
-3 0 0 69.09 4.10
3 0 0 87.69 9.00
3 0 0 68.39 3.90
3 0 0 68.09 3.50
3 0 0 69.79 3.80
3 0 0 63.09 3.80
3 0 0 70.99 3.40
3 0 0 71.89 3.80
-4 0 0 608.74 29.70
-4 0 0 610.94 36.40
4 0 0 586.14 29.70
4 0 0 558.94 29.60
4 0 0 639.24 37.20
4 0 0 629.74 29.70
-5 0 0 1264.67 69.89
5 0 0 1226.68 60.59
5 0 0 1238.58 69.99
-6 0 0 242.78 12.70
-6 0 0 256.47 13.90
-6 0 0 270.27 24.80
6 0 0 258.97 13.20
6 0 0 262.77 25.30
6 0 0 252.07 13.20
6 0 0 243.38 13.10
-7 0 0 138.49 8.90
-7 0 0 157.48 22.20
-7 0 0 129.39 7.20
7 0 0 127.59 7.80
7 0 0 141.69 8.00
7 0 0 137.89 7.90
-8 0 0 17.70 5.10
8 0 0 11.90 2.30
8 0 0 10.70 2.30
-9 0 0 46.50 5.50
9 0 0 41.90 4.30
9 0 0 37.60 4.10
9 -1 0 25.60 3.20
9 -1 0 23.80 4.00
9 -1 0 27.50 3.50
-9 1 0 28.40 4.50
8 -1 0 17.10 2.70
8 -1 0 18.30 2.70
-8 1 0 22.60 3.90
7 -1 0 57.49 4.60
7 -1 0 63.39 4.50
-7 1 0 51.29 5.50
6 -1 0 151.88 8.00
6 -1 0 133.79 7.70
6 -1 0 124.39 7.70
6 -1 0 156.18 22.10
-6 1 0 174.88 23.20
-6 1 0 129.69 8.50
5 -1 0 96.09 5.50
5 -1 0 91.79 5.40
5 -1 0 97.19 5.40
5 -1 0 79.39 14.10
-5 1 0 84.69 5.10
-5 1 0 86.49 6.10
-5 1 0 116.59 16.80
4 -1 0 3550.04 179.28
-4 1 0 3480.65 178.78
3 -1 0 1206.88 63.59
-3 1 0 1118.89 62.89
2 -1 0 2623.14 126.09
-2 1 0 2371.86 125.49
1 -1 0 6.30 0.70
1 -1 0 6.30 0.60
1 -1 0 4.80 0.70
1 -1 0 3.00 2.20
1 -1 0 6.80 0.70
1 -1 0 6.70 0.80
1 -1 0 7.00 0.70
-1 1 0 4.20 0.70
-1 1 0 6.10 0.70
-1 1 0 4.50 0.60
-1 1 0 7.10 0.60
-1 1 0 3.90 2.30
-1 1 0 4.70 0.70
-1 1 0 6.60 0.70
-1 -1 0 202.78 11.50
1 1 0 201.48 11.50
-2 -1 0 357.46 19.90
2 1 0 341.17 19.70
-3 -1 0 2106.79 110.59
3 1 0 2285.97 110.89
-4 -1 0 89.49 4.70
-4 -1 0 97.89 5.20
-4 -1 0 85.99 5.30
-4 -1 0 86.29 5.00
-4 -1 0 99.49 10.50
-4 -1 0 94.29 4.70
4 1 0 91.99 4.70
4 1 0 110.59 10.80
4 1 0 82.09 5.00
4 1 0 88.69 4.90
4 1 0 91.09 4.90
4 1 0 87.99 4.90
4 1 0 90.59 5.20
-5 -1 0 355.36 17.20
-5 -1 0 344.17 25.00
-5 -1 0 339.57 17.20
-5 -1 0 330.27 17.90
5 1 0 338.77 17.50
5 1 0 381.26 25.80
5 1 0 354.26 17.20
5 1 0 354.66 17.50
5 1 0 348.57 17.60
5 1 0 347.77 17.50
-6 -1 0 101.69 15.70
-6 -1 0 95.79 5.70
-6 -1 0 95.29 6.30
6 1 0 89.39 4.90
6 1 0 89.49 5.50
6 1 0 95.79 6.10
6 1 0 91.39 5.40
-7 -1 0 97.69 17.80
-7 -1 0 78.49 6.00
-7 -1 0 75.09 4.40
7 1 0 79.99 5.10
7 1 0 82.39 17.70
7 1 0 84.49 5.50
7 1 0 89.09 5.50
-8 -1 0 75.39 6.30
8 1 0 74.39 5.80
8 1 0 58.99 5.00
-9 -1 0 61.49 6.10
9 1 0 52.89 4.70
9 1 0 51.29 4.70
-10 -1 0 64.99 7.10
10 1 0 52.59 5.00
10 1 0 49.90 4.90
9 -2 0 26.90 3.60
9 -2 0 27.50 3.30
-9 2 0 29.40 4.90
8 -2 0 220.98 13.20
8 -2 0 217.58 12.60
8 -2 0 210.38 12.40
-8 2 0 234.38 13.90
7 -2 0 32.60 4.10
7 -2 0 27.60 5.00
7 -2 0 27.40 2.90
-7 2 0 22.80 4.20
6 -2 0 -1.10 1.30
6 -2 0 4.70 13.30
6 -2 0 -4.80 1.70
6 -2 0 0.00 1.30
-6 2 0 -1.00 0.80
-6 2 0 -4.70 13.50
-6 2 0 -3.70 1.90
5 -2 0 6.70 1.00
5 -2 0 10.40 1.60
5 -2 0 10.40 2.80
5 -2 0 6.80 1.60
-5 2 0 9.60 1.10
-5 2 0 13.70 11.10
-5 2 0 5.50 2.00
-5 2 0 9.80 1.40
4 -2 0 181.38 9.90
4 -2 0 166.18 19.00
4 -2 0 178.88 9.50
4 -2 0 194.18 9.80
4 -2 0 196.08 10.00
-4 2 0 183.68 20.30
-4 2 0 187.38 9.80
-4 2 0 196.88 9.60
-4 2 0 179.98 10.40
3 -2 0 228.78 11.50
3 -2 0 222.08 11.20
3 -2 0 215.28 11.40
3 -2 0 231.48 11.50
3 -2 0 218.38 19.40
-3 2 0 226.68 11.80
-3 2 0 215.88 11.40
-3 2 0 202.28 18.20
-3 2 0 213.98 11.30
-3 2 0 236.68 10.90
-3 2 0 233.88 11.70
2 -2 0 57.99 3.30
2 -2 0 53.19 3.10
2 -2 0 50.69 3.10
2 -2 0 57.29 9.00
2 -2 0 52.39 3.30
2 -2 0 55.99 3.20
-2 2 0 55.89 3.50
-2 2 0 54.49 8.80
-2 2 0 58.09 3.40
-2 2 0 49.99 3.20
-2 2 0 55.29 3.10
-2 2 0 51.89 3.10
1 -2 0 2690.33 133.59
-1 2 0 2344.97 128.69
0 -2 0 3093.99 149.39
0 2 0 2924.01 149.09
-1 -2 0 5658.53 276.37
-2 -2 0 272.37 13.30
-2 -2 0 270.57 13.40
-2 -2 0 261.97 13.30
-2 -2 0 280.47 13.30
-2 -2 0 278.07 13.40
-2 -2 0 273.27 16.50
2 2 0 275.87 13.30
2 2 0 267.27 13.40
2 2 0 283.47 13.60
2 2 0 252.17 13.50
2 2 0 271.87 16.50
2 2 0 275.07 13.40
-3 -2 0 1826.52 92.89
3 2 0 1825.52 92.69
-4 -2 0 427.46 21.10
-4 -2 0 441.66 26.80
-4 -2 0 377.96 21.30
-4 -2 0 433.26 21.00
-4 -2 0 445.66 21.00
4 2 0 411.96 21.30
4 2 0 426.86 21.40
4 2 0 460.25 21.20
4 2 0 436.06 21.00
4 2 0 437.16 26.60
4 2 0 426.36 21.20
4 2 0 430.56 21.10
-5 -2 0 198.58 17.10
-5 -2 0 189.28 10.30
-5 -2 0 188.58 10.70
5 2 0 214.08 10.30
5 2 0 202.78 10.60
5 2 0 206.68 10.40
5 2 0 201.28 10.20
5 2 0 208.28 10.40
5 2 0 183.28 16.80
-6 -2 0 1289.67 66.69
-6 -2 0 1380.16 65.89
-6 -2 0 1456.65 76.09
6 2 0 1372.46 66.29
6 2 0 1370.46 66.59
6 2 0 1307.47 66.29
-7 -2 0 7.20 10.80
-7 -2 0 12.90 2.60
7 2 0 14.50 1.60
7 2 0 13.20 2.20
7 2 0 15.90 2.00
7 2 0 26.70 12.10
7 2 0 16.10 2.10
-8 -2 0 13.00 2.90
8 2 0 16.60 2.40
8 2 0 15.80 1.60
8 2 0 17.40 2.70
-9 -2 0 3.00 2.30
9 2 0 4.50 1.90
9 2 0 0.60 1.80
-10 -2 0 7.30 2.80
10 2 0 8.60 2.50
8 -3 0 4.50 2.20
8 -3 0 -1.40 2.30
8 -3 0 2.40 1.70
-8 3 0 1.10 2.80
7 -3 0 55.99 5.20
7 -3 0 60.59 4.60
7 -3 0 67.79 5.80
-7 3 0 63.09 6.20
6 -3 0 -1.70 1.50
6 -3 0 -4.20 1.70
6 -3 0 0.00 1.30
-6 3 0 -2.00 1.00
5 -3 0 42.40 3.50
5 -3 0 23.60 15.40
5 -3 0 35.50 3.90
5 -3 0 36.30 3.60
-5 3 0 38.50 4.10
-5 3 0 25.00 14.20
-5 3 0 39.20 2.70
-5 3 0 33.50 3.20
4 -3 0 139.29 7.60
4 -3 0 151.58 7.80
4 -3 0 138.99 19.90
4 -3 0 144.19 8.10
4 -3 0 134.99 7.90
4 -3 0 142.59 8.30
-4 3 0 137.39 8.50
-4 3 0 151.78 7.70
-4 3 0 136.99 8.10
-4 3 0 181.88 19.90
3 -3 0 541.65 26.60
3 -3 0 529.85 26.30
3 -3 0 533.55 26.60
3 -3 0 495.25 35.80
3 -3 0 522.15 26.20
3 -3 0 549.95 26.50
-3 3 0 539.85 25.80
-3 3 0 539.85 26.40
-3 3 0 524.65 26.70
-3 3 0 547.25 26.30
-3 3 0 486.05 26.20
-3 3 0 498.75 35.60
-3 3 0 534.15 25.90
-3 3 0 556.94 26.70
2 -3 0 1312.57 73.09
-2 3 0 1340.07 73.19
1 -3 0 1109.69 61.19
-1 3 0 1122.09 61.09
0 -3 0 -0.10 0.60
0 -3 0 0.80 0.60
0 -3 0 -0.70 0.60
0 -3 0 0.30 0.60
0 -3 0 4.40 3.70
0 3 0 0.10 0.60
0 3 0 -0.60 0.70
0 3 0 1.00 0.60
0 3 0 0.70 0.60
0 3 0 -0.60 0.50
0 3 0 -1.70 3.10
0 3 0 2.80 0.80
0 3 0 0.00 0.70
-1 -3 0 1004.20 52.69
1 3 0 964.00 52.39
-2 -3 0 1328.67 69.09
-3 -3 0 -0.40 0.60
-3 -3 0 -1.90 3.00
-3 -3 0 0.30 0.50
-3 -3 0 0.00 0.50
-3 -3 0 0.30 0.40
3 3 0 0.60 0.70
3 3 0 1.10 0.60
3 3 0 1.00 0.50
3 3 0 1.10 0.80
3 3 0 0.20 0.60
3 3 0 -0.10 3.30
3 3 0 0.30 0.70
-4 -3 0 4.30 4.10
-4 -3 0 2.50 0.60
-4 -3 0 0.10 0.90
-4 -3 0 2.90 0.60
4 3 0 2.50 0.80
4 3 0 2.20 0.80
4 3 0 3.10 0.50
4 3 0 5.90 4.80
4 3 0 -1.10 1.10
4 3 0 1.20 0.80
-5 -3 0 0.60 1.00
-5 -3 0 4.10 5.60
5 3 0 2.00 1.40
5 3 0 2.80 0.90
5 3 0 1.40 1.00
5 3 0 1.30 1.00
5 3 0 0.80 5.60
-6 -3 0 51.39 3.00
-6 -3 0 56.59 4.10
-6 -3 0 66.39 12.40
6 3 0 51.89 3.00
6 3 0 57.69 4.20
6 3 0 55.29 3.50
6 3 0 56.09 3.80
6 3 0 49.10 3.60
-7 -3 0 7.20 2.10
7 3 0 10.20 1.70
7 3 0 4.90 1.90
7 3 0 7.20 11.00
7 3 0 5.90 1.40
7 3 0 5.80 1.40
7 3 0 5.60 0.90
-8 -3 0 -2.20 1.70
8 3 0 -0.30 1.60
8 3 0 -0.30 1.50
8 3 0 -1.10 0.90
-9 -3 0 10.10 2.80
9 3 0 8.10 1.30
9 3 0 8.30 2.40
9 3 0 8.90 2.10
-10 -3 0 15.60 3.50
10 3 0 14.50 2.60
10 3 0 17.10 3.10
8 -4 0 51.09 7.50
8 -4 0 37.30 4.40
-8 4 0 31.70 5.10
7 -4 0 74.69 6.40
7 -4 0 67.19 5.00
7 -4 0 61.69 5.70
-7 4 0 70.99 6.90
6 -4 0 74.39 5.20
6 -4 0 79.39 6.30
5 -4 0 283.67 15.20
5 -4 0 299.67 15.70
5 -4 0 306.07 15.90
5 -4 0 254.17 32.50
-5 4 0 301.77 15.00
-5 4 0 284.27 32.50
-5 4 0 292.37 16.20
-5 4 0 277.17 15.20
4 -4 0 27.50 2.60
4 -4 0 29.90 3.20
4 -4 0 30.00 3.10
-4 4 0 26.50 12.00
-4 4 0 29.50 2.70
-4 4 0 28.80 2.90
-4 4 0 24.70 3.10
3 -4 0 74.59 5.10
3 -4 0 77.69 4.60
3 -4 0 81.89 5.10
-3 4 0 78.89 4.00
-3 4 0 73.29 5.30
-3 4 0 70.89 4.80
-3 4 0 74.79 4.70
-3 4 0 47.20 23.10
2 -4 0 197.18 19.70
2 -4 0 201.48 10.40
2 -4 0 189.98 10.40
2 -4 0 201.78 10.30
-2 4 0 194.88 19.10
-2 4 0 203.78 10.50
-2 4 0 186.28 10.20
-2 4 0 196.28 10.10
-2 4 0 197.68 10.60
-2 4 0 191.38 10.30
-2 4 0 194.58 9.80
1 -4 0 196.68 10.30
1 -4 0 188.98 17.60
1 -4 0 197.28 10.40
1 -4 0 195.68 10.30
1 -4 0 200.28 10.30
-1 4 0 212.18 10.40
-1 4 0 196.88 10.30
-1 4 0 198.78 10.30
-1 4 0 196.18 18.20
-1 4 0 211.68 10.50
-1 4 0 197.68 10.40
-1 4 0 182.38 10.00
-1 4 0 205.98 10.20
0 -4 0 -0.30 5.00
0 -4 0 2.90 1.00
0 -4 0 2.30 0.90
0 -4 0 2.50 1.00
0 -4 0 1.20 0.90
0 4 0 0.70 0.90
0 4 0 8.30 4.80
0 4 0 2.40 0.70
0 4 0 2.40 0.80
0 4 0 1.50 0.90
0 4 0 1.60 1.00
0 4 0 2.40 0.90
0 4 0 3.00 0.80
-1 -4 0 533.45 28.60
-1 -4 0 643.34 29.20
-1 -4 0 531.05 34.70
1 4 0 622.34 35.40
1 4 0 604.24 28.90
-2 -4 0 1528.25 83.79
-2 -4 0 1674.63 84.09
-3 -4 0 444.46 22.30
-3 -4 0 456.65 22.20
-3 -4 0 443.56 22.20
-3 -4 0 428.86 28.30
-3 -4 0 424.36 22.10
-3 -4 0 459.65 22.30
3 4 0 457.05 22.50
3 4 0 457.45 22.30
3 4 0 462.85 22.30
3 4 0 457.75 22.10
3 4 0 465.75 22.30
3 4 0 446.76 22.40
-4 -4 0 21.30 6.90
-4 -4 0 16.00 1.40
-4 -4 0 16.40 1.40
4 4 0 18.40 2.00
4 4 0 16.80 1.50
4 4 0 26.60 7.30
4 4 0 16.00 1.50
4 4 0 19.00 1.90
4 4 0 16.00 1.60
-5 -4 0 76.69 4.50
-5 -4 0 85.69 11.90
5 4 0 81.09 4.80
5 4 0 74.09 11.90
5 4 0 77.39 5.00
5 4 0 74.89 4.60
5 4 0 79.79 4.60
-6 -4 0 475.35 33.90
-6 -4 0 543.05 25.80
-6 -4 0 503.95 25.20
6 4 0 491.25 25.60
6 4 0 516.15 25.60
6 4 0 538.05 26.00
6 4 0 515.75 25.70
-7 -4 0 22.10 10.40
-7 -4 0 17.50 2.40
7 4 0 19.50 12.00
7 4 0 23.60 2.40
7 4 0 14.10 2.50
7 4 0 19.60 2.30
-8 -4 0 60.39 4.90
8 4 0 60.79 4.50
8 4 0 57.79 4.10
8 4 0 56.69 5.10
-9 -4 0 147.39 8.80
9 4 0 131.99 8.60
9 4 0 120.19 7.40
9 4 0 143.19 8.30
-10 -4 0 30.70 4.00
10 4 0 36.90 4.30
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TITL E-37 in P-1
shelx.res
created by SHELXL-2018/3 at 15:58:30 on 12-Jul-2023
CELL 0.71073 6.3279 7.7816 14.1342 77.191 83.660 67.860
ZERR 2.00 0.0004 0.0006 0.0010 0.003 0.003 0.002
LATT 1
SFAC C H CL N O S
UNIT 14 28 2 10 2 4
MERG 2
OMIT -2 2 2
OMIT -3 -2 1
OMIT 2 0 7
OMIT -1 1 0
OMIT 7 0 11
OMIT 1 -1 14
OMIT 3 -1 9
OMIT 4 3 0
OMIT -2 2 1
OMIT -2 -3 5
OMIT 2 0 17
FMAP 2
PLAN 5
SIZE 0.030 0.030 0.040
ACTA
HTAB 2.00000
BOND $H
CONF
L.S. 13
WGHT 0.056700 0.099500
FVAR 1.33312
C1 1 1.000524 0.665800 0.371138 11.00000 0.02903 0.03523 =
0.03511 -0.00296 -0.01183 -0.00916
C2 1 1.004248 0.583285 0.223869 11.00000 0.02409 0.03067 =
0.03254 -0.00425 -0.00397 -0.00641
C3 1 0.781197 0.695581 0.230698 11.00000 0.02298 0.03126 =
0.02834 -0.00616 -0.00523 -0.00649
C4 1 1.139127 0.482148 0.145879 11.00000 0.03411 0.04560 =
0.04292 -0.01516 0.00310 -0.00525
AFIX 137
H4A 2 1.053893 0.420248 0.123677 11.00000 -1.50000
H4B 2 1.281001 0.389685 0.171192 11.00000 -1.50000
H4C 2 1.169126 0.571545 0.092670 11.00000 -1.50000
AFIX 0
C5 1 0.595923 0.762475 0.163186 11.00000 0.02399 0.03243 =
0.02963 -0.00572 -0.00653 -0.00807
C6 1 0.643831 0.718899 0.063349 11.00000 0.03412 0.06378 =
0.03899 -0.02308 -0.00823 -0.00278
AFIX 137
H6A 2 0.648883 0.593175 0.065682 11.00000 -1.50000
H6B 2 0.788013 0.727617 0.039126 11.00000 -1.50000
H6C 2 0.525339 0.807944 0.021177 11.00000 -1.50000
AFIX 0
C7 1 0.017322 1.059909 0.171233 11.00000 0.02298 0.03265 =
0.03012 -0.00371 -0.00628 -0.00798
N1 4 1.086676 0.673642 0.450136 11.00000 0.04050 0.05523 =
0.04401 -0.01161 -0.02038 -0.00944
H11 2 1.215482 0.611157 0.460441 11.00000 -1.20000
H12 2 0.992493 0.756047 0.482742 11.00000 -1.20000
N2 4 1.121821 0.568200 0.304493 11.00000 0.02361 0.03612 =
0.03783 -0.00427 -0.00922 -0.00467
H2 2 1.261191 0.495796 0.313578 11.00000 -1.20000
N3 4 0.401590 0.863225 0.197047 11.00000 0.02247 0.03699 =
0.03034 -0.00538 -0.00714 -0.00708
N4 4 0.215755 0.941270 0.137821 11.00000 0.02355 0.04034 =
0.03089 -0.00864 -0.00755 -0.00504
H41 2 0.214329 0.927259 0.073351 11.00000 -1.20000
N5 4 0.012852 1.092588 0.259297 11.00000 0.02904 0.05250 =
0.03163 -0.01205 -0.00529 -0.00547
H51 2 -0.100790 1.159993 0.283552 11.00000 -1.20000
H52 2 0.117094 1.046189 0.295263 11.00000 -1.20000
S1 6 0.719816 0.780195 0.339755 11.00000 0.02593 0.04268 =
0.03359 -0.01324 -0.00727 -0.00389
S2 6 -0.210357 1.162551 0.099185 11.00000 0.02756 0.04546 =
0.03856 -0.00894 -0.01341 -0.00214
CL1 3 0.577474 0.304750 0.399356 11.00000 0.02891 0.04757 =
0.04456 -0.01183 -0.01143 -0.00184
OW1 5 0.235006 0.077713 0.438512 11.00000 0.04256 0.05486 =
0.05420 -0.00596 -0.01692 -0.01213
HW1 2 0.288313 -0.008640 0.480579 11.00000 -1.50000
HW2 2 0.307820 0.130767 0.430231 11.00000 -1.50000
HKLF 4
REM E-37 in P-1
REM wR2 = 0.1146, GooF = S = 1.046, Restrained GooF = 1.046 for all data
REM R1 = 0.0357 for 4589 Fo > 4sig(Fo) and 0.0524 for all 6058 data
REM 171 parameters refined using 0 restraints
END
WGHT 0.0567 0.0995
REM Instructions for potential hydrogen bonds
EQIV $1 -x, -y+2, -z
HTAB C6 S2_$1
EQIV $2 x+1, y, z
HTAB N1 Cl1_$2
EQIV $3 -x+2, -y+1, -z+1
HTAB N1 Cl1_$3
EQIV $4 -x+1, -y+1, -z+1
HTAB N1 OW1_$4
HTAB N2 Cl1_$2
HTAB N4 S2_$1
EQIV $5 x-1, y+1, z
HTAB N5 Cl1_$5
EQIV $6 x, y+1, z
HTAB N5 OW1_$6
EQIV $7 -x+1, -y, -z+1
HTAB OW1 Cl1_$7
HTAB OW1 Cl1
REM Highest difference peak 0.498, deepest hole -0.289, 1-sigma level 0.059
Q1 1 0.6945 0.7246 0.2002 11.00000 0.05 0.50
Q2 1 0.8940 0.6275 0.2238 11.00000 0.05 0.46
Q3 1 0.5484 0.2825 0.3739 11.00000 0.05 0.43
Q4 1 0.5166 0.3327 0.4227 11.00000 0.05 0.36
Q5 1 1.0240 0.5404 0.1289 11.00000 0.05 0.34
;
_shelx_res_checksum 90610
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.00052(18) 0.66580(16) 0.37114(8) 0.0336(2) Uani d 1 . .
C C2 1.00425(17) 0.58328(15) 0.22387(8) 0.03023(18) Uani d 1 . .
C C3 0.78120(16) 0.69558(14) 0.23070(7) 0.02811(17) Uani d 1 . .
C C4 1.1391(2) 0.4821(2) 0.14588(10) 0.0429(3) Uani d 1 . .
H H4A 1.053893 0.420248 0.123677 0.064 Uiso calc 1 . .
H H4B 1.281001 0.389685 0.171192 0.064 Uiso calc 1 . .
H H4C 1.169126 0.571545 0.092670 0.064 Uiso calc 1 . .
C C5 0.59592(16) 0.76248(15) 0.16319(7) 0.02893(17) Uani d 1 . .
C C6 0.6438(2) 0.7189(2) 0.06335(10) 0.0474(3) Uani d 1 . .
H H6A 0.648883 0.593175 0.065682 0.071 Uiso calc 1 . .
H H6B 0.788013 0.727617 0.039126 0.071 Uiso calc 1 . .
H H6C 0.525339 0.807944 0.021177 0.071 Uiso calc 1 . .
C C7 0.01732(16) 1.05991(15) 0.17123(7) 0.02918(17) Uani d 1 . .
N N1 1.0867(2) 0.6736(2) 0.45014(10) 0.0471(3) Uani d 1 . .
H H11 1.215(4) 0.611(3) 0.4604(14) 0.057 Uiso d 1 . .
H H12 0.992(4) 0.756(3) 0.4827(15) 0.057 Uiso d 1 . .
N N2 1.12182(15) 0.56820(14) 0.30449(7) 0.03419(18) Uani d 1 . .
H H2 1.261(3) 0.496(2) 0.3136(12) 0.041 Uiso d 1 . .
N N3 0.40159(14) 0.86322(14) 0.19705(7) 0.03073(16) Uani d 1 . .
N N4 0.21575(15) 0.94127(14) 0.13782(7) 0.03273(18) Uani d 1 . .
H H41 0.214(3) 0.927(2) 0.0734(12) 0.039 Uiso d 1 . .
N N5 0.01285(18) 1.09259(17) 0.25930(8) 0.0395(2) Uani d 1 . .
H H51 -0.101(3) 1.160(3) 0.2836(13) 0.047 Uiso d 1 . .
H H52 0.117(3) 1.046(3) 0.2953(13) 0.047 Uiso d 1 . .
S S1 0.71982(4) 0.78020(4) 0.33975(2) 0.03514(7) Uani d 1 . .
S S2 -0.21036(5) 1.16255(5) 0.09918(2) 0.03939(8) Uani d 1 . .
Cl Cl1 0.57747(5) 0.30475(5) 0.39936(2) 0.04264(8) Uani d 1 . .
O OW1 0.23501(19) 0.07771(18) 0.43851(9) 0.0517(3) Uani d 1 . .
H HW1 0.288(4) -0.009(4) 0.4806(19) 0.078 Uiso d 1 . .
H HW2 0.308(4) 0.131(4) 0.4302(19) 0.078 Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0290(4) 0.0352(5) 0.0351(5) -0.0092(4) -0.0118(4) -0.0030(4)
C2 0.0241(4) 0.0307(4) 0.0325(4) -0.0064(3) -0.0040(3) -0.0042(3)
C3 0.0230(4) 0.0313(4) 0.0283(4) -0.0065(3) -0.0052(3) -0.0062(3)
C4 0.0341(5) 0.0456(6) 0.0429(6) -0.0052(5) 0.0031(4) -0.0152(5)
C5 0.0240(4) 0.0324(4) 0.0296(4) -0.0081(3) -0.0065(3) -0.0057(3)
C6 0.0341(5) 0.0638(8) 0.0390(6) -0.0028(5) -0.0082(4) -0.0231(6)
C7 0.0230(4) 0.0327(4) 0.0301(4) -0.0080(3) -0.0063(3) -0.0037(3)
N1 0.0405(5) 0.0552(7) 0.0440(6) -0.0094(5) -0.0204(4) -0.0116(5)
N2 0.0236(3) 0.0361(4) 0.0378(4) -0.0047(3) -0.0092(3) -0.0043(3)
N3 0.0225(3) 0.0370(4) 0.0303(4) -0.0071(3) -0.0071(3) -0.0054(3)
N4 0.0236(3) 0.0403(5) 0.0309(4) -0.0050(3) -0.0076(3) -0.0086(3)
N5 0.0290(4) 0.0525(6) 0.0316(4) -0.0055(4) -0.0053(3) -0.0121(4)
S1 0.02593(11) 0.04268(15) 0.03359(13) -0.00389(10) -0.00727(9) -0.01324(11)
S2 0.02756(12) 0.04546(16) 0.03856(14) -0.00214(10) -0.01341(10) -0.00894(12)
Cl1 0.02891(12) 0.04757(16) 0.04456(16) -0.00184(10) -0.01143(10) -0.01183(12)
OW1 0.0426(5) 0.0549(6) 0.0542(6) -0.0121(4) -0.0169(4) -0.0060(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 124.00(11) ?
N1 C1 S1 . . 124.99(10) ?
N2 C1 S1 . . 111.01(8) ?
C3 C2 N2 . . 111.36(9) ?
C3 C2 C4 . . 131.66(10) ?
N2 C2 C4 . . 116.95(9) ?
C2 C3 C5 . . 131.75(10) ?
C2 C3 S1 . . 111.21(8) ?
C5 C3 S1 . . 116.95(7) ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N3 C5 C3 . . 113.92(9) ?
N3 C5 C6 . . 126.22(10) ?
C3 C5 C6 . . 119.81(9) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N5 C7 N4 . . 117.81(9) ?
N5 C7 S2 . . 122.67(8) ?
N4 C7 S2 . . 119.51(8) ?
C1 N1 H11 . . 118.0(15) ?
C1 N1 H12 . . 113.9(14) ?
H11 N1 H12 . . 127.9(19) ?
C1 N2 C2 . . 115.94(9) ?
C1 N2 H2 . . 120.9(11) ?
C2 N2 H2 . . 123.1(11) ?
C5 N3 N4 . . 118.97(9) ?
C7 N4 N3 . . 118.45(9) ?
C7 N4 H41 . . 115.1(10) ?
N3 N4 H41 . . 126.3(10) ?
C7 N5 H51 . . 122.4(14) ?
C7 N5 H52 . . 125.2(13) ?
H51 N5 H52 . . 112.4(18) ?
C1 S1 C3 . . 90.43(5) ?
HW1 OW1 HW2 . . 106(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.3181(16) ?
C1 N2 . 1.3309(16) ?
C1 S1 . 1.7180(11) ?
C2 C3 . 1.3575(13) ?
C2 N2 . 1.3885(14) ?
C2 C4 . 1.4945(16) ?
C3 C5 . 1.4570(14) ?
C3 S1 . 1.7565(10) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 N3 . 1.2906(13) ?
C5 C6 . 1.4961(16) ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 N5 . 1.3198(15) ?
C7 N4 . 1.3567(14) ?
C7 S2 . 1.6872(10) ?
N1 H11 . 0.79(2) ?
N1 H12 . 0.87(2) ?
N2 H2 . 0.854(18) ?
N3 N4 . 1.3806(12) ?
N4 H41 . 0.943(17) ?
N5 H51 . 0.81(2) ?
N5 H52 . 0.80(2) ?
OW1 HW1 . 0.78(3) ?
OW1 HW2 . 0.71(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
OW1 HW1 Cl1 2_656 0.79(3) 2.45(3) 3.2298(13) 171(3) yes
N2 H2 Cl1 1_655 0.853(18) 2.277(18) 3.0812(11) 157.2(15) yes
OW1 HW2 Cl1 . 0.71(3) 2.50(3) 3.2111(14) 178(3) yes
N1 H11 Cl1 2_766 0.78(3) 2.81(2) 3.2398(15) 117.0(18) yes
N1 H12 OW1 2_666 0.87(2) 1.97(2) 2.8354(19) 174(2) yes
N4 H41 S2 2_575 0.943(16) 2.686(16) 3.6223(11) 172.0(14) yes
N5 H51 Cl1 1_465 0.81(2) 2.54(2) 3.3243(13) 164.9(18) yes
N5 H52 OW1 1_565 0.80(2) 2.326(19) 2.9899(17) 141.2(19) yes
N5 H52 N3 . 0.80(2) 2.36(2) 2.6306(16) 100.6(15) no
C6 H6C N4 . 0.96 2.48 2.8433(18) 102.00 no
C6 H6C S2 2_575 0.96 2.67 3.4923(15) 143.00 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C2 C3 C5 . . . . 175.76(11) ?
C4 C2 C3 C5 . . . . -2.4(2) ?
N2 C2 C3 S1 . . . . -0.57(12) ?
C4 C2 C3 S1 . . . . -178.69(11) ?
C2 C3 C5 N3 . . . . 177.59(11) ?
S1 C3 C5 N3 . . . . -6.25(13) ?
C2 C3 C5 C6 . . . . -4.92(19) ?
S1 C3 C5 C6 . . . . 171.25(10) ?
N1 C1 N2 C2 . . . . -177.21(12) ?
S1 C1 N2 C2 . . . . 2.34(13) ?
C3 C2 N2 C1 . . . . -1.15(14) ?
C4 C2 N2 C1 . . . . 177.27(11) ?
C3 C5 N3 N4 . . . . 177.15(9) ?
C6 C5 N3 N4 . . . . -0.16(18) ?
N5 C7 N4 N3 . . . . -0.63(16) ?
S2 C7 N4 N3 . . . . 178.17(8) ?
C5 N3 N4 C7 . . . . -174.48(10) ?
N1 C1 S1 C3 . . . . 177.38(12) ?
N2 C1 S1 C3 . . . . -2.17(9) ?
C2 C3 S1 C1 . . . . 1.55(9) ?
C5 C3 S1 C1 . . . . -175.38(9) ?
_cod_database_fobs_code 2022838