#------------------------------------------------------------------------------
#$Date: 2021-04-28 08:03:11 +0300 (Wed, 28 Apr 2021) $
#$Revision: 264612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022368.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_2022368
loop_
_publ_author_name
'Slyvka, Yurii'
'Kinzhybalo, Vasyl'
'Shyyka, Olga'
'Mys'kiv, Marian'
_publ_section_title
;
Synthesis, structure and computational study of
5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (Pesta) and
its heterometallic \p,\s-complex [Cu~2~FeCl~2~(Pesta)~4~][FeCl~4~]
;
_journal_coeditor_code VP3015
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_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'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 79.80(3)
_cell_angle_beta 72.96(3)
_cell_angle_gamma 80.62(3)
_cell_formula_units_Z 2
_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)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_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
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 11
_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
_exptl_crystal_F_000 180
_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
_refine_ls_goodness_of_fit_ref 1.055
_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_database_code 2022368
_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 0.607
_shelx_estimated_absorpt_t_max 0.857
_shelx_hkl_file
;
0 0 2 235.01 2.80
0 0 -2 229.24 2.87
0 0 -3 1363.68 9.94
0 0 -3 1379.41 11.43
0 0 -4 44.30 1.51
0 0 -4 46.14 1.24
0 0 5 351.85 6.16
0 0 -5 515.33 5.52
0 0 5 502.91 4.38
0 0 -5 378.69 4.79
0 0 -5 354.73 5.05
0 0 -6 61.54 1.91
0 0 6 60.27 2.69
0 0 -6 97.98 2.52
0 0 -6 110.58 1.91
0 0 -6 75.54 1.91
0 0 -7 363.79 3.85
0 0 -7 323.28 5.00
0 0 -7 214.08 4.21
0 0 -7 224.88 4.24
0 0 7 196.20 5.44
0 0 -8 85.88 2.55
0 0 -8 94.85 2.86
0 0 -9 1.02 0.42
0 0 9 1.26 0.46
0 0 -9 0.44 0.28
0 0 -10 10.15 1.26
0 0 10 4.68 1.23
0 -1 9 2.53 0.67
0 1 -9 2.85 0.64
0 1 -8 25.49 1.73
0 -1 8 26.28 1.82
0 1 -8 24.66 1.58
0 1 -7 173.03 4.24
0 -1 7 175.88 4.40
0 1 -7 165.45 3.89
0 1 -7 167.97 3.91
0 1 -6 377.99 5.70
0 -1 6 396.71 6.33
0 1 -6 390.48 6.19
0 1 -6 376.69 5.72
0 1 -5 268.89 4.45
0 -1 5 312.24 5.06
0 1 -5 307.00 4.99
0 1 -5 286.51 4.54
0 1 -5 281.70 4.45
0 1 -4 116.91 2.45
0 1 -4 125.03 2.71
0 -1 4 121.84 2.72
0 1 -4 118.11 2.47
0 1 -3 7.11 0.55
0 1 -3 6.99 0.51
0 -1 3 7.05 0.55
0 1 -3 7.02 0.52
0 1 -3 7.70 0.56
0 -1 2 5.48 0.42
0 1 -2 5.26 0.44
0 1 -2 4.90 0.38
0 1 -2 5.08 0.39
0 1 -1 94.67 1.48
0 -1 1 96.05 1.43
0 1 -1 90.76 1.36
0 -1 -1 23.14 0.66
0 -1 -1 24.07 0.66
0 1 1 24.17 0.67
0 -1 -2 16.83 0.74
0 1 2 15.09 0.69
0 -1 -2 17.84 0.69
0 -1 -3 112.99 2.33
0 -1 -3 113.90 2.15
0 -1 -3 117.69 2.17
0 1 3 109.77 2.32
0 -1 -4 11.43 0.83
0 -1 -4 10.05 0.70
0 1 4 13.09 0.99
0 -1 -4 10.73 0.73
0 -1 -5 236.29 4.06
0 1 5 245.32 4.64
0 -1 -5 238.56 4.52
0 -1 -5 231.14 4.47
0 1 6 281.93 5.55
0 -1 -6 250.40 4.92
0 1 6 237.87 3.94
0 -1 -6 243.81 4.35
0 -1 -6 228.19 4.25
0 -1 -6 259.77 5.10
0 1 6 259.02 5.07
0 -1 -7 256.08 5.33
0 -1 -7 231.28 4.55
0 -1 -7 227.34 4.31
0 1 7 261.90 5.50
0 -1 -8 114.65 3.65
0 -1 -8 102.84 3.01
0 1 9 19.12 1.71
0 -1 -9 19.27 1.68
0 -1 -9 17.11 1.30
0 1 10 1.53 0.55
0 -1 -10 1.42 0.48
0 2 -8 1.05 0.40
0 2 -8 0.18 0.39
0 -2 8 0.69 0.36
0 2 -8 0.90 0.42
0 2 -7 158.47 3.91
0 -2 7 163.65 4.20
0 2 -7 158.84 4.05
0 2 -7 159.81 3.92
0 2 -6 346.32 5.66
0 2 -6 328.84 5.43
0 2 -6 328.44 5.60
0 -2 6 336.82 5.77
0 2 -5 171.88 3.54
0 -2 5 170.78 3.61
0 2 -5 163.18 3.45
0 2 -5 163.98 3.39
0 2 -4 680.95 7.45
0 2 -4 685.26 7.49
0 -2 4 701.61 7.72
0 2 -4 698.01 7.61
0 2 -3 6.81 0.56
0 -2 3 8.03 0.62
0 2 -3 7.33 0.56
0 2 -3 7.87 0.63
0 2 -3 6.92 0.55
0 2 -2 1023.07 9.31
0 2 -2 1041.16 9.51
0 2 -2 1039.81 9.04
0 2 -1 189.39 2.75
0 2 -1 191.29 2.62
0 2 -1 194.68 2.62
0 -2 1 192.81 2.64
0 -2 0 1547.75 12.05
0 2 0 1544.08 12.01
0 -2 -1 9999.00 66.80
0 -2 -2 509.76 5.33
0 2 2 498.61 5.39
0 2 3 3.06 0.41
0 -2 -3 3.24 0.42
0 -2 -3 3.26 0.39
0 -2 -4 233.28 4.05
0 -2 -4 231.66 3.82
0 -2 -5 28.88 1.36
0 -2 -5 29.16 1.53
0 2 5 30.80 1.65
0 -2 -5 26.64 1.31
0 -2 -6 56.09 2.09
0 -2 -6 57.63 2.14
0 -2 -6 58.12 2.41
0 -2 -7 17.18 1.43
0 -2 -7 14.78 1.34
0 -2 -7 14.79 1.14
0 2 7 17.40 1.60
0 2 7 17.17 1.43
0 2 7 15.08 1.08
0 -2 -7 14.52 1.16
0 -2 -8 78.83 3.21
0 2 8 79.44 3.24
0 -2 -8 86.66 3.57
0 2 8 83.08 3.52
0 -2 -8 73.23 2.72
0 -2 -9 11.01 1.28
0 2 9 11.31 1.32
0 -2 -9 9.19 1.02
0 2 10 1.03 0.53
0 -2 -10 0.05 0.38
0 3 -9 6.38 0.96
0 3 -8 0.98 0.37
0 3 -8 1.73 0.49
0 3 -7 12.34 1.07
0 3 -7 12.61 1.14
0 3 -7 11.78 1.08
0 -3 7 12.55 1.20
0 3 -7 10.99 1.08
0 3 -6 101.25 3.21
0 3 -6 107.35 3.07
0 3 -6 104.11 2.97
0 3 -6 107.99 3.20
0 3 -5 263.58 5.10
0 -3 5 284.17 5.00
0 3 -5 272.67 4.74
0 3 -5 269.87 4.73
0 3 -5 273.04 4.93
0 -3 4 156.69 3.34
0 3 -4 148.49 3.31
0 3 -4 131.73 2.84
0 3 -4 146.08 3.44
0 3 -4 141.57 3.06
0 3 -3 30.89 1.28
0 3 -3 29.96 1.25
0 -3 3 32.47 1.35
0 3 -3 33.19 1.47
0 3 -2 4.05 0.44
0 -3 2 4.28 0.47
0 3 -2 4.05 0.43
0 3 -2 4.40 0.51
0 -3 1 1.14 0.25
0 3 -1 1.26 0.24
0 3 -1 1.22 0.28
0 3 -1 1.01 0.21
0 3 0 295.61 3.57
0 3 0 290.90 3.79
0 -3 0 297.60 3.90
0 3 0 303.39 3.92
0 -3 -1 584.02 6.39
0 3 1 594.72 5.80
0 3 1 577.86 6.15
0 3 2 44.16 1.47
0 -3 -2 39.75 1.41
0 -3 -2 41.96 1.45
0 3 2 44.87 1.24
0 3 3 1.66 0.26
0 -3 -3 1.53 0.32
0 3 3 1.54 0.33
0 -3 -3 1.53 0.31
0 -3 -4 154.64 3.50
0 3 4 155.32 3.45
0 3 5 9.16 0.86
0 -3 -5 12.06 0.95
0 -3 -5 11.49 0.93
0 -3 -5 11.05 0.97
0 -3 -6 146.03 3.62
0 3 6 154.06 4.10
0 -3 -6 151.90 4.04
0 -3 -6 159.62 3.77
0 3 6 138.38 3.47
0 -3 -7 105.37 3.23
0 3 7 113.22 4.10
0 -3 -7 105.32 3.62
0 -3 -7 101.44 3.25
0 -3 -8 92.13 3.31
0 -3 -8 94.12 3.72
0 -3 -8 96.44 3.76
0 3 8 98.52 3.87
0 -3 -9 47.12 2.76
0 -3 -9 46.40 2.71
0 3 9 45.77 2.75
0 -3 -9 48.08 2.44
0 3 9 49.37 2.98
0 -3 -10 5.42 0.84
0 4 -9 0.75 0.51
0 4 -8 7.48 1.05
0 4 -7 7.26 0.98
0 4 -7 7.94 0.93
0 4 -6 187.43 4.34
0 4 -6 180.51 4.62
0 4 -6 184.49 4.31
0 -4 5 266.61 5.05
0 4 -5 248.78 5.25
0 4 -5 254.62 4.84
0 4 -5 253.25 4.80
0 4 -4 186.10 4.15
0 4 -4 181.22 3.76
0 -4 3 461.51 6.14
0 4 -3 446.83 6.46
0 4 -3 444.11 5.91
0 4 -2 3.34 0.46
0 4 -2 3.75 0.52
0 -4 2 3.38 0.45
0 4 -2 3.70 0.46
0 4 -1 161.50 2.94
0 -4 1 182.28 3.26
0 4 -1 173.96 3.23
0 4 -1 172.43 3.32
0 4 -1 162.67 2.47
0 4 0 -0.01 0.16
0 4 0 0.33 0.16
0 4 0 -0.04 0.17
0 -4 0 0.12 0.14
0 -4 -1 561.76 6.95
0 4 1 577.79 6.76
0 -4 -1 565.25 6.68
0 4 1 553.05 6.23
0 4 1 551.07 6.46
0 -4 -2 1545.25 14.03
0 -4 -2 1552.46 13.95
0 4 2 1560.07 13.07
0 4 2 1540.01 13.90
0 4 3 131.52 3.16
0 -4 -3 128.68 3.14
0 -4 -3 140.94 3.27
0 4 3 135.37 2.60
0 4 3 121.80 3.05
0 -4 -4 18.83 1.23
0 4 4 16.12 1.12
0 4 4 18.84 0.95
0 -4 -4 17.32 1.23
0 4 4 15.37 1.09
0 4 5 17.65 1.25
0 -4 -5 20.43 1.41
0 -4 -5 21.89 1.41
0 4 5 21.09 1.41
0 -4 -6 5.95 0.81
0 -4 -6 6.11 0.77
0 4 6 5.92 0.83
0 4 6 5.22 0.75
0 -4 -6 6.22 0.80
0 -4 -7 0.99 0.43
0 4 7 0.82 0.46
0 4 7 1.09 0.42
0 -4 -7 0.93 0.40
0 -4 -7 0.33 0.26
0 4 8 2.44 0.76
0 -4 -8 2.55 0.68
0 -4 -8 2.43 0.61
0 4 8 2.07 0.53
0 -4 -9 12.44 1.55
0 -4 -9 12.39 1.49
0 4 9 15.62 1.95
0 -4 -9 12.04 1.37
0 4 9 13.92 1.68
0 -4 -10 0.29 0.42
0 5 -9 19.44 1.77
0 5 -8 3.79 0.77
0 5 -7 0.54 0.40
0 5 -7 1.33 0.48
0 5 -6 2.04 0.57
0 5 -6 1.76 0.45
0 5 -5 29.09 1.66
0 5 -5 30.17 1.87
0 5 -4 75.64 2.79
0 5 -4 73.66 2.48
0 5 -4 73.88 2.54
0 -5 4 76.37 2.52
0 -5 3 28.26 1.46
0 5 -3 29.12 1.63
0 5 -3 27.17 1.41
0 5 -3 26.60 1.43
0 5 -2 14.45 1.07
0 -5 2 15.01 1.03
0 5 -2 14.59 0.99
0 5 -2 14.97 1.04
0 5 -1 0.08 0.12
0 5 -1 -0.17 0.29
0 -5 1 0.23 0.18
0 5 -1 0.19 0.25
0 -5 0 3.45 0.49
0 5 0 4.28 0.47
0 5 0 4.08 0.53
0 5 0 4.06 0.52
0 -5 -1 196.77 4.13
0 5 1 185.43 3.61
0 -5 -1 197.34 3.92
0 5 1 199.78 3.94
0 5 1 188.59 3.58
0 -5 -2 225.24 4.47
0 -5 -2 233.03 4.42
0 5 2 223.18 4.29
0 5 2 233.55 4.44
0 -5 -3 3.90 0.61
0 5 3 3.91 0.58
0 5 3 4.17 0.51
0 5 3 3.44 0.62
0 -5 -3 3.22 0.55
0 -5 -4 8.20 0.91
0 -5 -4 8.97 0.95
0 5 4 7.21 0.88
0 5 4 7.78 0.88
0 -5 -5 68.66 2.81
0 5 5 63.27 2.64
0 -5 -5 67.58 2.67
0 5 6 5.10 0.82
0 -5 -6 5.72 0.89
0 -5 -6 7.03 0.94
0 5 6 5.85 0.86
0 5 7 47.25 2.56
0 -5 -7 50.76 2.69
0 -5 -7 53.37 2.59
0 5 7 43.38 2.26
0 -5 -7 49.89 2.49
0 5 8 24.09 2.13
0 -5 -8 23.40 1.99
0 5 8 20.13 1.59
0 -5 -8 22.41 1.77
0 5 9 27.20 2.57
0 -5 -9 22.91 1.91
0 5 9 19.23 1.65
0 -5 -9 23.59 2.17
0 -5 -10 7.94 1.24
0 6 -8 0.13 0.34
0 6 -7 1.39 0.52
0 6 -6 11.23 1.16
0 6 -6 11.71 1.31
0 6 -5 113.58 3.87
0 6 -5 109.25 3.47
0 6 -4 115.79 3.76
0 6 -4 115.05 3.45
0 -6 3 87.88 2.79
0 6 -3 90.99 2.92
0 6 -3 85.40 2.70
0 6 -3 89.98 3.11
0 -6 2 127.93 3.38
0 6 -2 123.91 3.48
0 6 -2 127.25 3.30
0 6 -1 2.73 0.54
0 -6 1 3.54 0.57
0 6 -1 3.86 0.59
0 6 0 17.75 1.22
0 6 0 19.10 1.24
0 6 0 15.80 0.97
0 -6 0 18.37 1.24
0 6 1 6.46 0.71
0 -6 -1 6.75 0.84
0 6 1 5.75 0.65
0 -6 -1 6.53 0.77
0 6 1 6.84 0.77
0 6 2 110.91 3.19
0 6 2 115.51 3.27
0 6 2 120.07 3.09
0 -6 -2 119.44 3.48
0 -6 -2 115.47 3.32
0 6 3 182.79 4.49
0 -6 -3 177.10 4.42
0 6 3 172.11 4.26
0 6 4 25.31 1.72
0 -6 -4 26.29 1.72
0 -6 -4 28.80 1.85
0 6 4 24.93 1.71
0 6 5 5.25 0.83
0 -6 -5 6.45 0.97
0 -6 -5 5.59 0.89
0 6 5 6.20 0.88
0 6 6 0.72 0.38
0 -6 -6 0.40 0.31
0 6 6 0.25 0.25
0 -6 -6 -0.27 0.38
0 -6 -7 0.08 0.31
0 -6 -7 -0.17 0.32
0 6 7 0.31 0.41
0 -6 -7 0.28 0.37
0 6 7 0.30 0.27
0 -6 -8 0.51 0.38
0 6 8 -0.04 0.32
0 -6 -8 0.98 0.57
0 6 8 0.23 0.27
0 6 9 0.86 0.47
0 -6 -9 0.00 0.32
0 -6 -10 0.38 0.33
0 7 -7 0.79 0.34
0 7 -6 0.12 0.34
0 7 -6 -0.09 0.30
0 7 -5 -0.22 0.29
0 7 -5 -0.09 0.29
0 7 -4 2.56 0.58
0 7 -4 3.30 0.71
0 7 -3 2.99 0.60
0 7 -2 1.40 0.43
0 -7 1 5.75 0.80
0 7 -1 6.23 0.77
0 7 -1 6.70 0.87
0 7 0 0.76 0.35
0 -7 0 0.45 0.27
0 -7 0 1.20 0.45
0 7 0 0.39 0.24
0 7 1 0.65 0.30
0 7 1 0.54 0.25
0 -7 -1 0.65 0.31
0 7 1 0.40 0.33
0 -7 -1 0.65 0.34
0 7 2 69.44 2.65
0 7 2 74.35 2.84
0 -7 -2 74.51 3.03
0 7 2 78.30 2.73
0 -7 -2 75.75 2.91
0 -7 -3 59.66 2.69
0 -7 -3 63.92 2.89
0 7 3 59.84 2.75
0 7 4 0.43 0.36
0 7 4 0.63 0.40
0 -7 -4 0.94 0.52
0 -7 -4 0.43 0.32
0 7 5 3.19 0.75
0 -7 -5 3.59 0.78
0 7 5 3.53 0.74
0 -7 -5 5.13 0.92
0 -7 -6 13.61 1.46
0 7 6 10.52 1.29
0 7 6 12.38 1.46
0 -7 -6 12.74 1.48
0 -7 -7 2.19 0.71
0 -7 -7 2.04 0.74
0 7 7 1.89 0.60
0 7 7 1.77 0.65
0 7 8 4.54 0.93
0 -7 -8 6.33 1.11
0 7 9 1.77 0.59
0 -7 -9 3.39 0.92
0 8 -5 3.80 0.89
0 8 -4 37.01 2.31
0 8 -3 39.44 2.28
0 8 -2 26.28 1.82
0 -8 1 25.29 1.97
0 8 -1 24.78 1.70
0 -8 0 2.00 0.53
0 -8 0 3.15 0.64
0 8 0 2.04 0.53
0 8 0 1.78 0.48
0 -8 -1 1.69 0.37
0 8 1 1.12 0.38
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5 2 6 20.50 1.39
5 2 6 20.26 1.42
-5 -2 -6 18.09 1.27
-5 -2 -6 17.71 1.37
5 2 7 4.24 0.70
5 2 7 5.42 0.83
5 2 7 4.62 0.71
-5 -2 -7 3.39 0.54
-5 -2 -7 3.43 0.64
5 2 8 5.37 0.86
5 2 8 6.04 0.92
-5 -2 -8 5.35 0.79
-5 -2 -8 5.61 0.86
5 2 9 17.67 1.65
5 2 9 16.97 1.69
-5 -2 -9 14.54 1.43
-5 -2 -9 13.83 1.43
5 2 10 36.56 2.53
5 3 -6 1.33 0.60
5 3 -6 1.73 0.73
5 3 -5 5.22 0.97
5 3 -5 6.67 1.12
5 3 -4 14.31 1.52
5 3 -4 16.05 1.62
5 3 -3 74.58 3.18
5 3 -3 82.43 3.53
5 3 -2 197.55 4.92
5 3 -2 187.34 4.77
5 3 -2 186.96 5.03
5 3 -1 273.25 5.57
5 3 -1 287.41 5.57
5 3 -1 290.59 6.10
5 3 0 15.12 1.13
5 3 0 15.60 1.26
5 3 0 13.81 1.21
5 3 1 0.71 0.33
5 3 1 0.53 0.26
5 3 1 0.91 0.34
5 3 2 48.22 2.10
5 3 2 45.62 2.09
5 3 2 47.79 2.08
5 3 3 63.89 2.49
5 3 3 71.34 2.58
5 3 4 304.55 5.81
5 3 4 319.72 5.68
5 3 5 60.00 2.30
5 3 5 59.91 2.55
-5 -3 -5 64.21 2.69
5 3 6 35.20 1.92
5 3 6 32.89 1.93
-5 -3 -6 31.10 1.97
5 3 7 17.44 1.38
5 3 7 20.35 1.60
-5 -3 -7 17.83 1.54
-5 -3 -8 3.61 0.79
5 3 8 4.49 0.82
5 3 8 3.82 0.73
-5 -3 -8 4.09 0.72
-5 -3 -9 0.07 0.29
5 3 9 0.89 0.57
-5 -3 -9 0.00 0.30
5 4 -5 -0.08 0.31
5 4 -5 0.33 0.45
5 4 -4 0.91 0.55
5 4 -4 0.84 0.41
5 4 -3 25.38 1.87
5 4 -3 27.93 2.05
5 4 -2 4.73 0.75
5 4 -2 6.29 0.97
5 4 -1 15.06 1.30
5 4 -1 14.00 1.24
5 4 -1 15.75 1.35
5 4 0 21.41 1.48
5 4 0 19.32 1.40
5 4 0 20.85 1.42
5 4 0 20.75 1.49
5 4 1 60.76 2.47
5 4 1 56.83 2.41
5 4 1 61.91 2.48
5 4 2 25.99 1.64
5 4 2 23.85 1.54
5 4 2 28.40 1.68
5 4 3 56.64 2.48
5 4 3 54.71 2.40
5 4 3 56.32 2.20
5 4 4 16.30 1.37
-5 -4 -4 16.43 1.36
5 4 5 21.99 1.64
-5 -4 -5 22.29 1.67
5 4 6 76.23 3.15
-5 -4 -6 71.23 3.12
5 4 7 30.85 2.09
-5 -4 -7 28.62 2.04
5 4 8 8.40 1.19
-5 -4 -8 8.18 1.15
-5 -4 -9 0.18 0.43
5 5 -5 1.70 0.64
5 5 -4 2.59 0.71
5 5 -4 2.36 0.71
5 5 -3 18.62 1.68
5 5 -3 19.28 1.71
5 5 -2 49.59 2.57
5 5 -2 53.42 2.70
5 5 -1 132.35 4.14
5 5 -1 130.11 4.03
5 5 -1 131.34 4.11
5 5 0 170.64 4.61
5 5 0 156.19 4.26
5 5 0 165.00 4.35
5 5 0 163.77 4.29
5 5 1 4.40 0.75
5 5 1 3.59 0.64
5 5 2 0.18 0.28
5 5 2 -0.07 0.27
5 5 3 19.11 1.51
5 5 3 17.42 1.43
5 5 4 33.20 2.04
5 5 4 32.70 2.04
-5 -5 -4 34.15 2.04
5 5 5 80.54 3.32
-5 -5 -5 74.47 3.12
5 5 6 8.26 1.13
-5 -5 -6 6.22 0.95
5 5 7 11.72 1.41
-5 -5 -7 11.07 1.37
-5 -5 -8 1.06 0.50
5 5 8 1.49 0.59
5 5 9 4.84 1.05
5 6 -4 -0.46 0.53
5 6 -3 -0.09 0.39
5 6 -2 3.60 0.78
5 6 -2 3.10 0.75
5 6 -1 0.49 0.46
5 6 -1 -0.21 0.39
5 6 0 2.71 0.64
5 6 0 2.70 0.62
5 6 0 2.16 0.50
5 6 1 1.30 0.51
5 6 1 0.75 0.28
5 6 2 44.93 2.46
5 6 2 42.62 2.26
5 6 3 15.27 1.45
5 6 3 14.39 1.36
5 6 4 25.48 1.88
5 6 4 23.74 1.84
-5 -6 -4 24.38 1.82
5 6 5 17.82 1.62
5 6 5 19.58 1.74
-5 -6 -5 19.19 1.69
5 6 6 7.37 1.10
-5 -6 -6 6.75 1.07
5 6 7 17.90 1.84
-5 -6 -7 13.73 1.55
5 6 8 17.90 2.02
-5 -6 -8 16.30 1.77
5 6 9 3.98 1.00
5 6 10 -0.33 0.60
5 7 -3 0.43 0.53
5 7 -2 11.52 1.49
5 7 -2 12.18 1.46
5 7 -1 19.38 1.84
5 7 -1 15.92 1.55
5 7 0 47.76 2.80
5 7 0 42.48 2.45
5 7 1 42.93 2.44
5 7 1 38.72 2.20
5 7 2 0.14 0.24
5 7 2 -0.02 0.31
5 7 3 0.44 0.36
5 7 3 0.20 0.27
-5 -7 -4 2.84 0.72
5 7 4 3.82 0.79
5 7 4 3.17 0.75
5 7 5 10.12 1.34
5 7 5 9.24 1.31
-5 -7 -5 8.03 1.21
5 7 6 7.23 1.21
-5 -7 -6 6.96 1.14
-5 -7 -7 0.29 0.55
5 7 7 0.09 0.40
5 7 8 2.13 0.91
5 7 9 1.18 0.80
5 8 -2 -0.15 0.47
5 8 -1 0.61 0.53
5 8 -1 -0.48 0.57
5 8 0 0.59 0.47
5 8 0 1.94 0.59
5 8 1 -0.18 0.37
5 8 2 -0.07 0.33
5 8 2 0.48 0.34
5 8 3 17.36 1.67
5 8 3 15.68 1.47
5 8 4 7.59 1.07
5 8 4 6.77 1.02
-5 -8 -5 5.04 1.01
5 8 5 6.07 1.04
5 8 5 5.83 1.02
5 8 6 6.79 1.10
5 8 6 7.82 1.23
5 8 7 1.40 0.64
5 9 1 9.11 1.42
5 9 2 3.74 0.96
5 9 3 -0.20 0.35
5 9 3 -0.13 0.29
5 9 4 -0.21 0.31
5 9 4 0.44 0.47
5 9 5 0.92 0.72
5 9 5 0.12 0.46
6 -5 4 -0.28 0.37
6 -5 5 1.04 0.47
6 -5 6 0.86 0.71
6 -4 0 9.22 1.18
6 -4 1 0.05 0.28
6 -4 1 0.12 0.23
-6 4 -1 0.57 0.38
6 -4 2 3.21 0.69
6 -4 2 3.35 0.77
-6 4 -2 2.32 0.64
6 -4 3 0.36 0.21
6 -4 3 0.43 0.35
6 -4 4 40.90 2.40
6 -4 4 41.71 2.50
-6 4 -4 35.44 2.17
6 -4 5 47.22 2.70
6 -4 6 48.49 2.95
6 -4 7 21.19 1.93
-6 4 -7 20.76 1.85
6 -3 -3 12.02 1.44
6 -3 -2 24.50 1.98
6 -3 -1 13.64 1.53
6 -3 0 42.76 2.48
6 -3 1 28.25 2.00
6 -3 2 3.12 0.72
6 -3 2 4.03 0.72
-6 3 -2 4.03 0.74
6 -3 3 2.99 0.64
-6 3 -3 1.87 0.50
6 -3 3 2.93 0.65
6 -3 4 2.07 0.55
-6 3 -4 1.03 0.37
6 -3 4 1.88 0.49
6 -3 5 -0.21 0.28
6 -3 5 0.07 0.35
-6 3 -5 0.17 0.36
-6 3 -6 0.32 0.26
-6 3 -6 0.22 0.26
6 -3 7 0.42 0.29
-6 3 -7 2.01 0.71
-6 3 -8 4.96 0.97
6 -2 -5 0.19 0.47
6 -2 -5 0.69 0.51
6 -2 -4 1.13 0.55
6 -2 -3 -0.44 0.54
6 -2 -2 2.43 0.63
6 -2 -1 26.86 2.07
6 -2 0 126.86 4.27
6 -2 1 49.86 2.60
6 -2 2 1.76 0.50
6 -2 3 1.68 0.46
6 -2 4 2.66 0.55
6 -2 4 3.28 0.63
-6 2 -4 2.30 0.51
-6 2 -5 92.56 3.34
6 -2 5 96.44 3.45
-6 2 -6 98.12 3.57
6 -2 6 97.04 3.58
-6 2 -6 92.00 3.56
-6 2 -7 75.37 3.25
6 -2 7 82.63 3.43
-6 2 -7 78.92 3.47
6 -2 8 33.96 2.42
6 -1 -5 9.44 1.25
6 -1 -5 11.49 1.57
6 -1 -4 5.25 1.04
6 -1 -4 3.49 0.72
6 -1 -3 2.70 0.69
6 -1 -2 28.88 2.15
6 -1 -1 31.44 2.19
6 -1 0 32.85 2.16
6 -1 1 86.17 3.39
6 -1 2 22.56 1.73
6 -1 3 11.85 1.16
6 -1 3 9.72 1.09
6 -1 4 -0.13 0.23
6 -1 4 0.48 0.34
6 -1 5 11.84 1.24
-6 1 -5 10.69 1.08
6 -1 5 11.48 1.10
-6 1 -6 3.41 0.74
6 -1 6 2.85 0.59
-6 1 -6 2.63 0.57
6 -1 7 12.80 1.38
-6 1 -7 10.60 1.16
6 -1 7 11.55 1.30
-6 1 -7 9.70 1.17
6 -1 8 5.13 0.98
-6 1 -8 2.44 0.55
6 -1 9 1.32 0.65
6 0 -5 0.84 0.56
6 0 -5 -0.34 0.41
6 0 -4 1.99 0.82
6 0 -4 1.70 0.57
6 0 -3 3.07 0.83
6 0 -2 4.04 0.98
6 0 -1 14.93 1.73
6 0 0 58.77 3.18
6 0 1 229.56 6.70
6 0 1 221.36 6.31
6 0 2 84.81 4.06
6 0 2 92.81 3.89
6 0 3 4.27 0.86
6 0 3 4.71 0.82
6 0 4 1.63 0.55
6 0 4 2.03 0.55
6 0 5 4.30 0.82
6 0 5 4.94 0.77
-6 0 -6 174.74 3.94
6 0 6 116.40 4.82
6 0 7 96.42 4.37
6 0 7 116.80 4.13
-6 0 -8 116.12 3.74
6 0 8 81.59 4.07
6 0 8 90.60 3.86
-6 0 -8 117.60 3.53
6 0 9 23.95 2.37
6 1 -5 29.17 2.29
6 1 -5 24.06 2.75
6 1 -4 23.07 1.94
6 1 -4 27.48 2.34
6 1 -3 3.88 0.89
6 1 -2 11.43 1.34
6 1 -1 25.56 1.94
6 1 0 19.04 1.58
6 1 0 22.56 1.80
6 1 1 36.33 2.12
6 1 1 37.61 2.18
6 1 2 69.57 2.87
6 1 2 77.92 3.09
6 1 3 7.43 0.93
6 1 3 7.54 0.97
6 1 4 12.53 1.23
6 1 4 12.22 1.18
6 1 5 2.73 0.56
6 1 5 3.25 0.61
6 1 6 33.13 2.08
6 1 6 29.39 1.81
6 1 7 23.16 1.90
-6 -1 -7 14.80 1.32
6 1 8 22.17 1.79
6 1 8 24.61 1.91
-6 -1 -8 21.15 1.68
-6 -1 -8 19.06 1.60
6 1 9 7.21 1.14
-6 -1 -9 5.88 1.01
6 1 10 0.07 0.33
6 2 -5 3.09 0.90
6 2 -4 6.39 1.18
6 2 -4 5.26 1.02
6 2 -3 14.23 1.43
6 2 -3 13.73 1.59
6 2 -2 3.68 0.78
6 2 -1 24.91 1.83
6 2 -1 27.50 2.08
6 2 0 40.80 2.28
6 2 0 42.37 2.42
6 2 1 96.03 3.42
6 2 1 112.67 3.90
6 2 2 414.40 7.50
6 2 2 426.80 7.60
6 2 3 105.47 3.52
6 2 3 118.73 3.79
6 2 4 3.08 0.62
6 2 4 2.25 0.52
6 2 5 4.65 0.75
6 2 5 4.88 0.78
6 2 6 6.92 0.89
6 2 6 7.85 0.96
-6 -2 -6 8.18 0.97
6 2 7 88.17 3.34
-6 -2 -7 75.32 3.14
6 2 8 64.06 3.01
-6 -2 -8 47.31 2.52
6 2 9 63.06 3.11
6 2 10 16.93 1.75
6 3 -4 40.00 2.62
6 3 -4 41.89 2.90
6 3 -3 30.31 2.12
6 3 -3 31.66 2.42
6 3 -2 1.08 0.44
6 3 -2 1.24 0.54
6 3 -1 12.11 1.27
6 3 -1 13.32 1.42
6 3 0 7.78 0.97
6 3 0 8.63 1.09
6 3 1 3.73 0.73
6 3 1 2.62 0.63
6 3 2 10.18 1.09
6 3 2 11.07 1.15
6 3 3 24.89 1.73
6 3 3 28.46 1.81
6 3 4 0.35 0.31
6 3 4 0.87 0.34
6 3 5 9.75 1.11
6 3 5 9.91 1.07
-6 -3 -6 2.64 0.62
6 3 6 2.77 0.58
6 3 6 2.33 0.58
6 3 7 41.71 2.22
6 3 7 42.70 2.42
-6 -3 -7 38.74 2.30
6 3 8 33.94 2.21
-6 -3 -8 29.74 2.07
6 4 -4 7.78 1.26
6 4 -4 8.03 1.26
6 4 -3 11.05 1.34
6 4 -3 10.98 1.47
6 4 -2 23.92 2.05
6 4 -1 2.97 0.71
6 4 -1 2.80 0.64
6 4 0 27.53 1.91
6 4 0 29.84 2.03
6 4 1 34.20 2.07
6 4 1 37.25 2.17
6 4 2 111.42 3.68
6 4 2 103.72 3.63
6 4 2 115.40 3.76
6 4 3 256.70 5.87
6 4 3 268.81 5.66
6 4 4 44.24 2.35
6 4 4 48.29 2.30
6 4 5 0.12 0.24
6 4 6 7.13 1.02
-6 -4 -6 6.89 0.98
-6 -4 -7 5.92 0.96
6 4 7 7.42 1.10
6 4 8 26.75 2.13
-6 -4 -8 24.12 2.04
6 5 -3 21.03 1.91
6 5 -3 22.25 2.01
6 5 -2 15.79 1.56
6 5 -2 16.86 1.66
6 5 -1 0.82 0.56
6 5 0 6.11 0.91
6 5 0 6.52 0.96
6 5 1 1.49 0.55
6 5 1 1.55 0.54
6 5 2 1.04 0.43
6 5 2 0.71 0.39
6 5 3 0.76 0.51
6 5 3 0.87 0.43
6 5 4 3.00 0.70
6 5 5 0.47 0.37
6 5 6 8.57 1.16
-6 -5 -6 7.47 1.08
-6 -5 -7 0.30 0.35
6 5 7 0.85 0.43
6 5 8 33.92 2.59
6 5 9 24.78 2.35
6 6 -2 10.77 1.41
6 6 0 0.49 0.32
6 6 1 10.76 1.28
6 6 1 10.77 1.24
6 6 2 21.21 1.81
6 6 2 18.44 1.57
6 6 3 68.71 3.26
6 6 3 57.91 2.88
6 6 4 88.17 3.75
6 6 4 85.52 3.58
6 6 5 9.54 1.26
6 6 6 3.33 0.86
-6 -6 -7 3.25 0.80
6 6 7 4.43 0.97
6 6 8 1.82 0.70
6 6 9 2.83 0.89
6 7 0 0.22 0.26
6 7 1 0.63 0.44
6 7 1 0.61 0.31
6 7 2 -0.13 0.37
6 7 2 0.54 0.33
6 7 3 4.19 0.90
6 7 3 3.28 0.73
6 7 4 7.91 1.24
6 7 4 6.78 1.08
6 7 5 -0.03 0.30
6 7 5 0.35 0.50
6 7 6 0.24 0.29
6 7 7 3.99 0.94
6 8 1 0.57 0.40
6 8 2 2.51 0.66
6 8 2 0.20 0.35
6 8 3 5.62 1.05
6 8 3 5.00 0.87
6 8 4 24.64 2.11
6 8 4 24.75 1.96
6 8 5 17.05 1.75
6 8 5 16.70 1.69
7 -4 1 22.15 1.99
7 -4 2 28.01 2.19
7 -4 3 17.90 1.79
7 -4 4 12.34 1.41
7 -3 -2 -0.25 0.58
7 -3 -1 3.19 0.83
7 -3 0 0.42 0.29
7 -3 1 1.04 0.55
7 -3 2 9.78 1.32
7 -3 3 10.57 1.36
7 -3 4 6.22 0.98
7 -3 5 0.25 0.33
7 -2 -2 16.37 1.86
7 -2 -1 4.16 0.96
7 -2 0 7.26 1.19
7 -2 1 27.56 2.13
7 -2 2 51.02 2.88
7 -2 3 64.31 3.30
7 -2 4 46.42 2.65
7 -2 5 29.02 2.12
7 -2 6 4.62 0.87
7 -1 -2 1.69 0.68
7 -1 -1 0.88 0.62
7 -1 0 4.08 0.88
7 -1 1 3.30 0.77
7 -1 2 18.26 1.70
7 -1 3 45.14 2.71
7 -1 4 29.45 2.07
7 -1 4 28.89 2.08
7 -1 5 23.42 1.86
7 -1 6 1.63 0.53
7 -1 7 28.55 2.24
7 0 -2 42.91 3.33
7 0 -1 34.67 2.86
7 0 0 7.47 1.24
7 0 1 16.69 1.83
7 0 2 40.88 2.77
7 0 2 40.10 2.52
7 0 3 62.75 3.20
7 0 3 62.12 2.92
7 0 4 62.03 3.43
7 0 4 78.76 3.46
7 0 5 51.96 2.86
7 0 5 53.15 2.90
7 0 6 31.02 2.24
7 0 7 4.36 1.01
7 0 8 0.42 0.47
7 1 -2 3.15 0.82
7 1 -1 0.92 0.50
7 1 0 0.91 0.66
7 1 1 3.17 0.75
7 1 1 3.79 0.82
7 1 2 10.27 1.27
7 1 2 10.41 1.24
7 1 3 52.40 2.74
7 1 3 59.63 2.97
7 1 4 90.14 3.50
7 1 4 97.62 3.90
7 1 5 50.37 2.62
7 1 5 50.81 2.66
7 1 6 33.68 2.22
7 1 6 34.89 2.08
7 1 7 2.54 0.65
7 1 8 23.46 2.03
7 2 -2 122.74 4.88
7 2 -1 68.28 3.55
7 2 0 63.01 3.10
7 2 0 64.36 3.35
7 2 1 9.67 1.22
7 2 1 10.86 1.36
7 2 2 25.57 1.92
7 2 2 25.07 1.94
7 2 3 33.46 2.15
7 2 3 36.16 2.30
7 2 4 39.01 2.35
7 2 4 43.44 2.50
7 2 5 47.60 2.63
7 2 5 48.19 2.61
7 2 6 30.18 2.04
7 2 6 31.64 2.13
7 2 7 20.62 1.72
7 2 7 20.62 1.73
7 2 8 7.58 1.07
7 2 9 0.71 0.52
7 3 -2 9.06 1.37
7 3 -1 -0.03 0.45
7 3 -1 1.06 0.54
7 3 0 0.19 0.42
7 3 0 -0.07 0.38
7 3 1 1.50 0.73
7 3 1 0.66 0.40
7 3 2 5.21 0.88
7 3 2 5.66 1.00
7 3 3 13.56 1.44
7 3 3 13.76 1.37
7 3 4 58.09 2.92
7 3 4 63.11 2.97
7 3 5 104.38 3.90
7 3 5 112.52 4.05
7 3 6 52.16 2.82
7 3 6 55.64 2.81
7 3 7 22.29 1.75
7 3 7 22.22 1.90
7 3 8 1.67 0.51
7 4 -2 64.25 3.71
7 4 -1 99.13 4.22
7 4 -1 101.24 4.29
7 4 0 51.46 2.83
7 4 0 53.86 3.03
7 4 1 41.88 2.52
7 4 1 43.71 2.66
7 4 2 5.56 0.97
7 4 2 6.65 1.02
7 4 3 8.72 1.11
7 4 3 10.87 1.29
7 4 4 9.94 1.23
7 4 4 10.26 1.17
7 4 5 14.36 1.51
7 4 6 12.79 1.47
7 4 7 6.67 1.09
7 4 8 8.40 1.25
7 5 -1 15.99 1.86
7 5 0 2.13 0.63
7 5 0 1.07 0.41
7 5 1 5.16 0.94
7 5 2 0.02 0.31
7 5 3 5.59 0.96
7 5 4 6.86 1.07
7 5 5 32.00 2.28
7 5 6 69.52 3.46
7 5 7 29.53 2.34
7 5 8 8.49 1.32
7 6 1 25.17 2.04
7 6 2 12.41 1.50
7 6 2 10.94 1.32
7 6 3 0.86 0.33
7 6 3 0.98 0.46
7 6 4 0.71 0.44
7 6 5 0.56 0.40
7 6 6 1.97 0.63
7 7 2 7.33 1.25
7 7 2 6.82 1.09
7 7 3 0.57 0.59
7 7 3 -0.66 0.52
7 7 4 3.49 0.83
8 0 2 0.15 0.46
8 0 3 2.16 0.67
8 0 4 9.01 1.36
8 0 4 9.27 1.29
8 0 5 2.67 0.75
8 1 2 31.66 2.31
8 1 2 33.64 2.57
8 1 3 14.06 1.56
8 1 3 11.00 1.46
8 1 4 2.02 0.58
8 1 4 2.90 0.80
8 1 5 35.81 2.47
8 1 5 36.98 2.58
8 1 6 36.43 2.55
8 2 1 6.90 1.27
8 2 2 2.00 0.72
8 2 2 2.91 0.82
8 2 3 -0.09 0.35
8 2 3 -0.02 0.34
8 2 4 2.39 0.57
8 2 4 3.20 0.80
8 2 5 12.22 1.43
8 2 5 12.03 1.42
8 2 6 0.56 0.33
8 2 6 0.07 0.29
8 2 7 1.69 0.56
8 3 2 71.60 3.56
8 3 2 75.53 3.74
8 3 3 28.74 2.23
8 3 3 31.82 2.40
8 3 4 14.06 1.55
8 3 4 13.86 1.52
8 3 5 0.24 0.45
8 3 5 0.81 0.41
8 3 6 27.55 2.19
8 3 6 26.37 2.13
8 4 2 -0.20 0.45
8 4 3 0.27 0.34
8 4 4 1.90 0.54
0 0 0 0.00 0.00
TITL thiadiazole in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 6.088 7.826 8.623 79.8 72.96 80.62
ZERR 2 0.003 0.003 0.003 0.03 0.03 0.03
LATT 1
SFAC C H N S
UNIT 12.00 16.00 4.00 4.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2015 (Sheldrick, 2015)'
;
_shelx_hkl_checksum 78774
_shelx_res_file
;
TITL thiadiazole_a.res in P-1
slythiadiazole.res
created by SHELXL-2018/3 at 13:46:16 on 02-Feb-2021
REM Old TITL thiadiazole in P-1 #2
REM SHELXT solution in P-1
REM R1 0.225, Rweak 0.006, Alpha 0.050, Orientation as input
REM Formula found by SHELXT: C5 N3 S2
CELL 0.71073 6.088 7.826 8.623 79.8 72.96 80.62
ZERR 2 0.003 0.003 0.003 0.03 0.03 0.03
LATT 1
SFAC C H N S
UNIT 10 14 6 4
EQIV $1 1-X,-Y,2-Z
EQIV $2 -1+X,+Y,+Z
L.S. 12
PLAN 10
SIZE 0.257 0.48 0.9
TEMP -113
HTAB N2 N4_$1
HTAB N2 N3_$2
HTAB
BOND $H
list 4
CONF
fmap 2
acta
REM
REM
REM
WGHT 0.068400 0.048100
FVAR 0.94119 0.71514
S1 4 0.600036 0.207294 0.551875 11.00000 0.03178 0.07531 =
0.03348 0.00996 -0.01391 -0.01344
S2 4 1.107478 0.280041 0.401856 11.00000 0.03170 0.07481 =
0.04206 0.00633 -0.00866 -0.01375
N4 3 0.709174 0.103288 0.820739 11.00000 0.03445 0.06261 =
0.03299 0.00519 -0.01334 -0.01246
N3 3 0.907148 0.155268 0.706666 11.00000 0.03522 0.06243 =
0.03745 0.00469 -0.01469 -0.01334
C2 1 0.877918 0.212475 0.563782 11.00000 0.03006 0.04828 =
0.03694 0.00106 -0.01197 -0.00790
N2 3 0.322007 0.086623 0.843179 11.00000 0.03498 0.09800 =
0.03914 0.01914 -0.01391 -0.01953
C5 1 0.533859 0.123733 0.758207 11.00000 0.03408 0.05149 =
0.03196 0.00368 -0.01086 -0.00748
PART 1
C9A 1 0.656518 0.381776 0.149307 21.00000 0.06802 0.07637 =
0.05181 -0.00227 -0.02282 -0.01831
AFIX 93
H9AA 2 0.555951 0.474766 0.199455 21.00000 -1.20000
H9AB 2 0.605956 0.317994 0.084768 21.00000 -1.20000
AFIX 0
C8A 1 0.862422 0.341982 0.168915 21.00000 0.06021 0.07011 =
0.03752 -0.00372 -0.01110 -0.01067
AFIX 43
H8A 2 0.956270 0.248015 0.116280 21.00000 -1.20000
AFIX 0
C7A 1 0.966361 0.428525 0.265395 21.00000 0.05160 0.05908 =
0.04537 0.00911 -0.01544 -0.01863
AFIX 23
H7AA 2 0.843221 0.506879 0.330691 21.00000 -1.20000
H7AB 2 1.080732 0.502135 0.188683 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C7B 1 1.009615 0.300436 0.219350 -21.00000 0.03944 0.05717 =
0.03046 -0.00054 -0.00752 -0.00748
AFIX 23
H7BA 2 1.144285 0.314457 0.122215 -21.00000 -1.20000
H7BB 2 0.949535 0.190437 0.218771 -21.00000 -1.20000
AFIX 0
C8B 1 0.827474 0.448403 0.203568 -21.00000 0.05660 0.04148 =
0.03971 0.00528 -0.01042 -0.00709
AFIX 43
H8B 2 0.851636 0.560141 0.219669 -21.00000 -1.20000
AFIX 0
C9B 1 0.638636 0.435667 0.169491 -21.00000 0.04872 0.06003 =
0.03952 -0.00295 -0.01677 0.00119
AFIX 93
H9BA 2 0.608843 0.325900 0.152624 -21.00000 -1.20000
H9BB 2 0.529345 0.536054 0.161258 -21.00000 -1.20000
AFIX 0
PART 0
H2A 2 0.298959 0.032277 0.936386 11.00000 0.06196
H2B 2 0.211606 0.101292 0.798365 11.00000 0.06325
HKLF 4
REM thiadiazole_a.res in P-1
REM wR2 = 0.1128, GooF = S = 1.055, Restrained GooF = 1.055 for all data
REM R1 = 0.0406 for 1648 Fo > 4sig(Fo) and 0.0462 for all 1923 data
REM 127 parameters refined using 0 restraints
END
WGHT 0.0684 0.0481
REM Instructions for potential hydrogen bonds
HTAB N2 N4_$1
HTAB N2 N3_$2
REM Highest difference peak 0.399, deepest hole -0.296, 1-sigma level 0.079
Q1 1 1.0062 0.2269 0.4827 11.00000 0.05 0.40
Q2 1 1.0039 0.0275 0.5046 11.00000 0.05 0.29
Q3 1 1.1910 0.1406 0.4000 11.00000 0.05 0.28
Q4 1 0.4309 0.0976 0.8152 11.00000 0.05 0.27
Q5 1 0.8714 0.2078 0.6136 11.00000 0.05 0.27
Q6 1 0.6139 0.1436 0.7877 11.00000 0.05 0.27
Q7 1 0.6215 0.0672 0.7676 11.00000 0.05 0.27
Q8 1 1.0627 0.4168 0.4287 11.00000 0.05 0.26
Q9 1 0.8789 0.1260 0.5977 11.00000 0.05 0.26
Q10 1 1.0472 0.3012 0.3174 11.00000 0.05 0.24
;
_shelx_res_checksum 67832
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
S S1 0.60004(7) 0.20729(6) 0.55188(5) 0.04715(18) Uani d 1 . .
S S2 1.10748(7) 0.28004(7) 0.40186(5) 0.05078(18) Uani d 1 . .
N N4 0.7092(2) 0.10329(19) 0.82074(17) 0.0432(3) Uani d 1 . .
N N3 0.9071(2) 0.1553(2) 0.70667(18) 0.0446(3) Uani d 1 . .
C C2 0.8779(3) 0.2125(2) 0.56378(19) 0.0383(3) Uani d 1 . .
N N2 0.3220(3) 0.0866(3) 0.8432(2) 0.0588(5) Uani d 1 . .
C C5 0.5339(3) 0.1237(2) 0.75821(19) 0.0397(3) Uani d 1 . .
C C9A 0.6565(18) 0.3818(9) 0.1493(11) 0.0637(16) Uani d 0.715(6) A 1
H H9AA 0.555951 0.474766 0.199455 0.076 Uiso calc 0.715(6) A 1
H H9AB 0.605956 0.317994 0.084768 0.076 Uiso calc 0.715(6) A 1
C C8A 0.8624(6) 0.3420(5) 0.1689(3) 0.0565(9) Uani d 0.715(6) A 1
H H8A 0.956270 0.248015 0.116280 0.068 Uiso calc 0.715(6) A 1
C C7A 0.9664(5) 0.4285(4) 0.2654(3) 0.0522(8) Uani d 0.715(6) A 1
H H7AA 0.843221 0.506879 0.330691 0.063 Uiso calc 0.715(6) A 1
H H7AB 1.080732 0.502135 0.188683 0.063 Uiso calc 0.715(6) A 1
C C7B 1.0096(11) 0.3004(8) 0.2193(7) 0.0433(18) Uani d 0.285(6) A 2
H H7BA 1.144285 0.314457 0.122215 0.052 Uiso calc 0.285(6) A 2
H H7BB 0.949535 0.190437 0.218771 0.052 Uiso calc 0.285(6) A 2
C C8B 0.8275(13) 0.4484(10) 0.2036(8) 0.0477(19) Uani d 0.285(6) A 2
H H8B 0.851636 0.560141 0.219669 0.057 Uiso calc 0.285(6) A 2
C C9B 0.639(4) 0.436(2) 0.169(2) 0.050(3) Uani d 0.285(6) A 2
H H9BA 0.608843 0.325900 0.152624 0.060 Uiso calc 0.285(6) A 2
H H9BB 0.529345 0.536054 0.161258 0.060 Uiso calc 0.285(6) A 2
H H2A 0.299(4) 0.032(3) 0.936(3) 0.062(7) Uiso d 1 . .
H H2B 0.212(4) 0.101(3) 0.798(3) 0.063(6) 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
S1 0.0318(2) 0.0753(3) 0.0335(2) -0.0134(2) -0.01391(18) 0.00996(19)
S2 0.0317(3) 0.0748(3) 0.0421(3) -0.0137(2) -0.00866(19) 0.0063(2)
N4 0.0345(7) 0.0626(8) 0.0330(7) -0.0125(6) -0.0133(5) 0.0052(6)
N3 0.0352(7) 0.0624(8) 0.0374(7) -0.0133(6) -0.0147(6) 0.0047(6)
C2 0.0301(7) 0.0483(8) 0.0369(8) -0.0079(6) -0.0120(6) 0.0011(6)
N2 0.0350(8) 0.0980(13) 0.0391(8) -0.0195(8) -0.0139(7) 0.0191(8)
C5 0.0341(8) 0.0515(8) 0.0320(7) -0.0075(6) -0.0109(6) 0.0037(6)
C9A 0.068(4) 0.076(4) 0.052(3) -0.018(3) -0.023(3) -0.002(3)
C8A 0.0602(19) 0.070(2) 0.0375(13) -0.0107(15) -0.0111(12) -0.0037(12)
C7A 0.0516(15) 0.0591(17) 0.0454(14) -0.0186(12) -0.0154(12) 0.0091(11)
C7B 0.039(3) 0.057(4) 0.030(3) -0.007(3) -0.008(2) -0.001(2)
C8B 0.057(4) 0.041(4) 0.040(3) -0.007(3) -0.010(3) 0.005(2)
C9B 0.049(5) 0.060(7) 0.040(5) 0.001(6) -0.017(4) -0.003(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'
N N 0.0061 0.0033 '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
C2 S1 C5 . . 86.90(8) ?
C2 S2 C7A . . 103.27(11) ?
C2 S2 C7B . . 105.6(2) ?
C5 N4 N3 . . 112.12(13) ?
C2 N3 N4 . . 113.35(14) ?
S1 C2 S2 . . 125.49(10) ?
N3 C2 S1 . . 113.92(13) ?
N3 C2 S2 . . 120.56(13) ?
C5 N2 H2A . . 120.6(17) ?
C5 N2 H2B . . 121.6(16) ?
H2A N2 H2B . . 117(2) ?
N4 C5 S1 . . 113.70(13) ?
N4 C5 N2 . . 124.04(16) ?
N2 C5 S1 . . 122.26(13) ?
H9AA C9A H9AB . . 120.0 ?
C8A C9A H9AA . . 120.0 ?
C8A C9A H9AB . . 120.0 ?
C9A C8A H8A . . 116.8 ?
C9A C8A C7A . . 126.5(4) ?
C7A C8A H8A . . 116.8 ?
S2 C7A H7AA . . 108.6 ?
S2 C7A H7AB . . 108.6 ?
C8A C7A S2 . . 114.5(2) ?
C8A C7A H7AA . . 108.6 ?
C8A C7A H7AB . . 108.6 ?
H7AA C7A H7AB . . 107.6 ?
S2 C7B H7BA . . 108.6 ?
S2 C7B H7BB . . 108.6 ?
H7BA C7B H7BB . . 107.6 ?
C8B C7B S2 . . 114.8(5) ?
C8B C7B H7BA . . 108.6 ?
C8B C7B H7BB . . 108.6 ?
C7B C8B H8B . . 117.8 ?
C9B C8B C7B . . 124.5(9) ?
C9B C8B H8B . . 117.8 ?
C8B C9B H9BA . . 120.0 ?
C8B C9B H9BB . . 120.0 ?
H9BA C9B H9BB . . 120.0 ?
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
S1 C2 . 1.7320(18) ?
S1 C5 . 1.7347(17) ?
S2 C2 . 1.7373(18) ?
S2 C7A . 1.804(3) ?
S2 C7B . 1.813(6) ?
N4 N3 . 1.382(2) ?
N4 C5 . 1.306(2) ?
N3 C2 . 1.287(2) ?
N2 C5 . 1.333(2) ?
N2 H2A . 0.82(2) ?
N2 H2B . 0.85(3) ?
C9A H9AA . 0.9500 ?
C9A H9AB . 0.9500 ?
C9A C8A . 1.294(10) ?
C8A H8A . 0.9500 ?
C8A C7A . 1.483(5) ?
C7A H7AA . 0.9900 ?
C7A H7AB . 0.9900 ?
C7B H7BA . 0.9900 ?
C7B H7BB . 0.9900 ?
C7B C8B . 1.484(10) ?
C8B H8B . 0.9500 ?
C8B C9B . 1.29(2) ?
C9B H9BA . 0.9500 ?
C9B H9BB . 0.9500 ?
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
N2 H2A N4 2_657 0.82(2) 2.16(2) 2.981(3) 171(2) yes
N2 H2B N3 1_455 0.85(3) 2.17(3) 3.021(3) 173(2) 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
S2 C7B C8B C9B . . . . -131.4(12) ?
N4 N3 C2 S1 . . . . -0.56(19) ?
N4 N3 C2 S2 . . . . -178.65(11) ?
N3 N4 C5 S1 . . . . 0.58(18) ?
N3 N4 C5 N2 . . . . -178.68(18) ?
C2 S1 C5 N4 . . . . -0.73(13) ?
C2 S1 C5 N2 . . . . 178.54(17) ?
C2 S2 C7A C8A . . . . -76.7(2) ?
C2 S2 C7B C8B . . . . 70.0(5) ?
C5 S1 C2 S2 . . . . 178.70(12) ?
C5 S1 C2 N3 . . . . 0.73(14) ?
C5 N4 N3 C2 . . . . 0.0(2) ?
C9A C8A C7A S2 . . . . 132.6(6) ?
C7A S2 C2 S1 . . . . 26.03(15) ?
C7A S2 C2 N3 . . . . -156.12(17) ?
C7B S2 C2 S1 . . . . -10.7(2) ?
C7B S2 C2 N3 . . . . 167.1(2) ?
_cod_database_fobs_code 2022368