#------------------------------------------------------------------------------
#$Date: 2019-03-12 04:31:30 +0100 (mar 12 de mar de 2019) $
#$Revision: 214085 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/28/2242865.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_2242865
loop_
_publ_author_name
'Muthukumar, Manickam'
'Karthikeyan, Ammasai'
'Poovarasan, Madehswaran'
'Ruckmani, Vadivel'
'Rajaram, Dhanakotti'
'Jegan Jeniferc, Simson'
'Abdul Razak, Ibrahim'
_publ_section_title
;
 Redetermination of the crystal structure of
 2-oxo-1,3-thiazolidin-4-iminium chloride
;
_journal_coeditor_code           JJ2207
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              443
_journal_page_last               446
_journal_paper_doi               10.1107/S2056989019003189
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C3 H5 N2 O S +, Cl -'
_chemical_formula_moiety         'C3 H5 N2 O S +, Cl -'
_chemical_formula_sum            'C3 H5 Cl N2 O S'
_chemical_formula_weight         152.60
_chemical_name_systematic
;
2-Oxo-1,3-thiazolidin-4-iminium chloride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5106(11)
_cell_length_b                   9.3140(13)
_cell_length_c                   17.343(3)
_cell_measurement_reflns_used    1800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.35
_cell_volume                     1213.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7517
_diffrn_reflns_theta_full        30.20
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0384P)²+0.4007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                1554
_reflns_number_total             1798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jj2207sup1.cif
_cod_data_source_block           I
_cod_database_code               2242865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
S S1 0.37439(5) -0.01239(4) 0.86421(2) 0.03155(11) Uani d . 1 1
O O1 0.67766(16) 0.25652(11) 0.75866(7) 0.0389(2) Uani d . 1 1
N N1 0.3380(2) 0.18329(15) 0.97467(7) 0.0409(3) Uani d . 1 1
H H1 0.3567 0.2663 0.9949 0.049 Uiso calc R 1 1
H H3 0.2747 0.1209 0.9988 0.049 Uiso calc R 1 1
C C3 0.40497(18) 0.15240(14) 0.90803(7) 0.0270(3) Uani d . 1 1
C C2 0.51618(18) 0.03829(13) 0.78499(7) 0.0272(3) Uani d . 1 1
H H5 0.6172 -0.0263 0.7817 0.033 Uiso calc R 1 1
H H2 0.4507 0.0336 0.7368 0.033 Uiso calc R 1 1
C C1 0.57886(18) 0.18932(13) 0.79961(7) 0.0264(3) Uani d . 1 1
N N2 0.50511(14) 0.24392(11) 0.86677(6) 0.0268(2) Uani d . 1 1
H H4 0.5224 0.3312 0.8812 0.032 Uiso calc R 1 1
Cl Cl1 0.63837(5) 0.54422(4) 0.91839(2) 0.03440(11) Uani d . 1 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 0.0393(2) 0.02303(17) 0.03232(19) -0.00807(13) 0.00667(13) -0.00457(12)
O1 0.0438(6) 0.0310(5) 0.0418(6) -0.0042(5) 0.0099(5) 0.0066(4)
N1 0.0593(9) 0.0310(6) 0.0325(6) -0.0057(6) 0.0111(6) -0.0077(5)
C3 0.0311(6) 0.0224(5) 0.0275(6) -0.0007(5) -0.0013(5) -0.0025(4)
C2 0.0301(6) 0.0255(6) 0.0261(6) -0.0020(5) 0.0015(5) -0.0030(4)
C1 0.0281(6) 0.0223(5) 0.0289(6) 0.0021(5) -0.0022(5) 0.0028(4)
N2 0.0312(5) 0.0188(5) 0.0304(5) -0.0014(4) -0.0018(4) -0.0022(4)
Cl1 0.0453(2) 0.02841(18) 0.02950(18) -0.00821(13) 0.00436(13) -0.00460(12)
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'
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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 S1 C2 91.38(6)
C3 N1 H1 120.0
C3 N1 H3 120.0
H1 N1 H3 120.0
N1 C3 N2 123.56(12)
N1 C3 S1 122.62(11)
N2 C3 S1 113.82(9)
C1 C2 S1 107.55(9)
C1 C2 H5 110.2
S1 C2 H5 110.2
C1 C2 H2 110.2
S1 C2 H2 110.2
H5 C2 H2 108.5
O1 C1 N2 123.48(12)
O1 C1 C2 125.45(12)
N2 C1 C2 111.06(11)
C3 N2 C1 116.00(11)
C3 N2 H4 122.0
C1 N2 H4 122.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C3 1.7280(13)
S1 C2 1.8013(14)
O1 C1 1.2027(17)
N1 C3 1.2930(17)
N1 H1 0.8600
N1 H3 0.8600
C3 N2 1.3432(16)
C2 C1 1.5049(18)
C2 H5 0.9700
C2 H2 0.9700
C1 N2 1.3865(17)
N2 H4 0.8600
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
N1 H1 Cl1 5_667 0.86 2.32 3.1484(15) 162
N1 H3 Cl1 2_457 0.86 2.34 3.1903(15) 170
N2 H4 Cl1 . 0.86 2.26 3.1026(12) 166
C2 H2 Cl1 3_646 0.97 2.78 3.7137(14) 163
C2 H5 O1 6_755 0.97 2.57 3.5190(18) 165
C1 O1 Cg1 8_657 1.2027(17) 3.1296(14) 3.9430(15) 124.89(9)
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
C2 S1 C3 N1 -176.63(14)
C2 S1 C3 N2 2.92(11)
C3 S1 C2 C1 -0.44(10)
S1 C2 C1 O1 179.02(12)
S1 C2 C1 N2 -2.00(13)
N1 C3 N2 C1 174.68(14)
S1 C3 N2 C1 -4.87(15)
O1 C1 N2 C3 -176.60(14)
C2 C1 N2 C3 4.40(16)

_cod_database_fobs_code 2242865
