#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:03:29 +0200 (vie 13 de oct de 2017) $
#$Revision: 201974 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/39/2213990.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_2213990
loop_
_publ_author_name
'Zhen-Feng Zhang'
'Jin-Ming Zhang'
'Jian-Ping Guo'
'Gui-Rong Qu'
_publ_section_title
;
 trans-4,5-Dihydroxyimidazolidine-2-thione
;
_journal_coeditor_code           WN2125
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2821
_journal_page_last               o2823
_journal_paper_doi               10.1107/S1600536807018429
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C3 H6 N2 O2 S'
_chemical_formula_moiety         'C3 H6 N2 O2 S'
_chemical_formula_sum            'C3 H6 N2 O2 S'
_chemical_formula_weight         134.16
_chemical_name_common            'trans-4, 5-dihydroxyimidazolidine-2-thione'
_chemical_name_systematic
;
trans-4,5-Dihydroxyimidazolidine-2-thione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.595(3)
_cell_angle_beta                 106.740(3)
_cell_angle_gamma                102.494(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8092(13)
_cell_length_b                   6.5152(13)
_cell_length_c                   7.9189(17)
_cell_measurement_reflns_used    1216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.7
_cell_volume                     272.93(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1137
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.028
_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)+(0.0266P)²+0.1391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                913
_reflns_number_total             938
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2125.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2213990
_cod_database_fobs_code          2213990
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
S S1 0.17083(9) 0.20558(7) 0.72371(6) 0.04000(19) Uani d . 1
O O1 0.9700(2) 0.7190(2) 0.90814(17) 0.0393(3) Uani d . 1
H H1 0.9312 0.7162 0.9996 0.059 Uiso calc R 1
O O2 0.4707(3) 0.8652(2) 0.62620(19) 0.0480(4) Uani d . 1
H H2 0.3942 0.9534 0.6447 0.072 Uiso calc R 1
N N1 0.6030(3) 0.4520(2) 0.7146(2) 0.0347(4) Uani d . 1
H H3 0.6452 0.3432 0.6696 0.042 Uiso calc R 1
N N2 0.3806(3) 0.6342(2) 0.8159(2) 0.0335(3) Uani d . 1
H H4 0.2756 0.6610 0.8677 0.040 Uiso calc R 1
C C1 0.3912(3) 0.4357(3) 0.7531(2) 0.0295(4) Uani d . 1
C C2 0.7535(3) 0.6738(3) 0.7572(2) 0.0327(4) Uani d . 1
H H5 0.7998 0.7047 0.6521 0.039 Uiso calc R 1
C C3 0.5665(3) 0.7984(3) 0.7863(2) 0.0323(4) Uani d . 1
H H6 0.6443 0.9208 0.8912 0.039 Uiso calc R 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 0.0405(3) 0.0344(3) 0.0428(3) 0.0047(2) 0.0178(2) 0.0021(2)
O1 0.0280(6) 0.0548(8) 0.0384(7) 0.0135(6) 0.0153(5) 0.0084(6)
O2 0.0641(9) 0.0502(8) 0.0483(8) 0.0352(7) 0.0259(7) 0.0231(7)
N1 0.0347(8) 0.0339(8) 0.0411(9) 0.0153(6) 0.0188(7) 0.0043(6)
N2 0.0304(8) 0.0337(8) 0.0434(9) 0.0133(6) 0.0202(7) 0.0068(6)
C1 0.0305(9) 0.0354(9) 0.0235(8) 0.0124(7) 0.0082(7) 0.0062(7)
C2 0.0313(9) 0.0374(9) 0.0344(9) 0.0119(7) 0.0157(7) 0.0093(7)
C3 0.0326(9) 0.0328(9) 0.0354(9) 0.0121(7) 0.0148(7) 0.0079(7)
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
_geom_angle_publ_flag
C2 O1 H1 109.5 no
C3 O2 H2 109.5 no
C1 N1 C2 112.43(14) no
C1 N1 H3 123.8 no
C2 N1 H3 123.8 no
C1 N2 C3 111.88(14) no
C1 N2 H4 124.1 no
C3 N2 H4 124.1 no
N2 C1 N1 108.41(15) no
N2 C1 S1 125.37(13) no
N1 C1 S1 126.21(13) no
O1 C2 N1 112.67(14) no
O1 C2 C3 113.75(14) no
N1 C2 C3 101.45(13) no
O1 C2 H5 109.6 no
N1 C2 H5 109.6 no
C3 C2 H5 109.6 no
O2 C3 N2 112.14(15) no
O2 C3 C2 107.41(14) no
N2 C3 C2 101.72(13) no
O2 C3 H6 111.7 no
N2 C3 H6 111.7 no
C2 C3 H6 111.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 1.684(2) no
O1 C2 1.402(2) no
O1 H1 0.8200 no
O2 C3 1.403(2) no
O2 H2 0.8200 no
N1 C1 1.336(2) no
N1 C2 1.451(2) no
N1 H3 0.8600 no
N2 C1 1.335(2) no
N2 C3 1.445(2) no
N2 H4 0.8600 no
C2 C3 1.537(2) no
C2 H5 0.9800 no
C3 H6 0.9800 no
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
O1 H1 S1 2_667 0.82 2.44 3.245(3) 167
O2 H2 S1 1_565 0.82 2.42 3.238(3) 175
N1 H3 O2 2_666 0.86 2.35 3.004(2) 133
N2 H4 O1 1_455 0.86 2.00 2.826(2) 162
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2052329
