#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239749.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239749
loop_
_publ_author_name
'Al-Zaqri, Nabil'
'Khatib, Tamer'
'Alsalme, Ali'
'Alharthi, Fahad A.'
'Zarrouk, Abdelkader'
'Warad, Ismail'
_publ_section_title
;
 Synthesis and amide imidic prototropic tautomerization in
 thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and
 isoconversional kinetics via FWO and KAS models
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2037
_journal_page_last               2048
_journal_paper_doi               10.1039/C9RA09831C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C5 H6 N2 O S'
_chemical_formula_sum            'C5 H6 N2 O S'
_chemical_formula_weight         142.18
_chemical_name_systematic
; 
 thiophene.... 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-29 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.00(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.069(4)
_cell_length_b                   8.501(2)
_cell_length_c                   12.518(3)
_cell_measurement_reflns_used    682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1306
_cell_measurement_theta_min      3.2858
_cell_volume                     639.6(5)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0534
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00  -11.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -      -17.9289  -77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00  -55.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -      -17.9289  -77.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega   67.00   93.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -       18.7101 -162.0000  -16.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00   48.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -       18.7101  -77.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega   -9.00   47.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -       18.7101   25.0000  -30.0000 56

;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2455
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.7141
_exptl_crystal_size_mid          0.1180
_exptl_crystal_size_min          0.0820
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+0.2299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                911
_reflns_number_total             1131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra09831c1.cif
_cod_data_source_block           exp_621
_cod_depositor_comments
;
       Adding full bibliography for 7239749.cif.

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C10 H12 N4 O2 S2'
_cod_original_formula_weight         284.36
_cod_original_formula_moiety         'C10 H12 N4 O2 S2'
_cod_original_formula_units_Z            2
_cod_database_code               7239749
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.55067(11) 0.14083(9) 0.31221(5) 0.0551(3) Uani 1 1 d .
C5 C 0.2043(4) 0.3364(3) 0.33878(17) 0.0360(5) Uani 1 1 d .
O1 O 0.1257(3) 0.3118(2) 0.24394(12) 0.0515(5) Uani 1 1 d .
N1 N 0.1118(3) 0.4358(3) 0.40113(16) 0.0448(5) Uani 1 1 d .
C4 C 0.4087(4) 0.2585(3) 0.39040(17) 0.0380(6) Uani 1 1 d .
C3 C 0.5107(4) 0.2619(3) 0.49563(19) 0.0465(6) Uani 1 1 d .
H3 H 0.4578 0.3186 0.5503 0.056 Uiso 1 1 calc R
N2 N -0.0996(4) 0.5029(3) 0.36864(17) 0.0478(6) Uani 1 1 d .
C2 C 0.7048(4) 0.1691(3) 0.5107(2) 0.0550(7) Uani 1 1 d .
H2 H 0.7954 0.1583 0.5766 0.066 Uiso 1 1 calc R
C1 C 0.7452(4) 0.0977(3) 0.4193(2) 0.0572(7) Uani 1 1 d .
H1 H 0.8662 0.0319 0.4153 0.069 Uiso 1 1 calc R
H2A H -0.079(4) 0.584(3) 0.328(2) 0.057(9) Uiso 1 1 d .
H2B H -0.176(4) 0.435(3) 0.324(2) 0.052(8) Uiso 1 1 d .
H1A H 0.153(4) 0.442(3) 0.4682(19) 0.045(7) Uiso 1 1 d .
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'
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
C1 S1 C4 91.43(12)
O1 C5 N1 122.3(2)
O1 C5 C4 122.4(2)
N1 C5 C4 115.32(19)
C5 N1 N2 122.0(2)
C5 N1 H1A 122.1(17)
N2 N1 H1A 113.2(17)
C3 C4 C5 130.5(2)
C3 C4 S1 111.35(19)
C5 C4 S1 118.13(16)
C4 C3 C2 111.9(2)
C4 C3 H3 124.0
C2 C3 H3 124.0
N1 N2 H2A 106.8(18)
N1 N2 H2B 107.0(17)
H2A N2 H2B 105(2)
C1 C2 C3 112.7(2)
C1 C2 H2 123.7
C3 C2 H2 123.7
C2 C1 S1 112.6(2)
C2 C1 H1 123.7
S1 C1 H1 123.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.698(3)
S1 C4 1.714(2)
C5 O1 1.234(3)
C5 N1 1.327(3)
C5 C4 1.473(3)
N1 N2 1.411(3)
N1 H1A 0.84(2)
C4 C3 1.376(3)
C3 C2 1.409(4)
C3 H3 0.9300
N2 H2A 0.87(3)
N2 H2B 0.89(3)
C2 C1 1.348(4)
C2 H2 0.9300
C1 H1 0.9300
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
O1 C5 N1 N2 9.4(4)
C4 C5 N1 N2 -171.1(2)
O1 C5 C4 C3 -174.6(2)
N1 C5 C4 C3 6.0(4)
O1 C5 C4 S1 4.7(3)
N1 C5 C4 S1 -174.75(17)
C1 S1 C4 C3 -0.3(2)
C1 S1 C4 C5 -179.70(19)
C5 C4 C3 C2 179.8(2)
S1 C4 C3 C2 0.5(3)
C4 C3 C2 C1 -0.5(3)
C3 C2 C1 S1 0.2(3)
C4 S1 C1 C2 0.0(2)
