#------------------------------------------------------------------------------
#$Date: 2011-09-07 12:03:26 +0300 (Wed, 07 Sep 2011) $
#$Revision: 1726 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2004198-no-cell-angles.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_2004198
loop_
_publ_author_name
'Laknifli, A.'
'Pierrot, M.'
'Chanon, F.'
'Chanon, M.'
_publ_section_title
;
 Six Substituted Thiazolidine-2-thiones
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2661
_journal_page_last               2665
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C4 H7 N S2'
_chemical_formula_weight         133.24
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_formula_units_Z            8
_cell_length_a                   8.583(3)
_cell_length_b                   8.710(3)
_cell_length_c                   17.030(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     1273.1(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1346
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.025
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.209
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1057
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '     w = 1/[\s^2^(F)/4F^2^ + 0.0016F^2^]'
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1027
_reflns_number_total             1221
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    ab1269.cif
_[local]_cod_data_source_block   4
_cod_original_cell_volume        1273.0(10)
_cod_database_code               2004198
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S2 .4718(2) .0298(3) .93190(10)
S2' .2363(3) -.2678(2) 1.24950(10)
S1 .7085(3) .0869(3) 1.05460(10)
S1' .3321(3) -.0434(3) 1.12870(10)
N3 .7692(7) -.0636(7) .9316(3)
N3' .1818(8) .0329(7) 1.2493(4)
C2 .6524(9) .0084(9) .9648(4)
C2' .2430(10) -.0878(9) 1.2167(4)
C4 .9149(9) -.0890(10) .9765(5)
C4' .1890(10) .1803(9) 1.2073(5)
C5 .9100(10) .0400(10) 1.0392(5)
C5' .3150(10) .1600(10) 1.1453(6)
C41 1.0530(10) -.0820(10) .9253(7)
C41' .2200(10) .3090(10) 1.2619(6)
H3 .7599 -.1020 .8753
H3' .1298 .0255 1.3030
H4 .9227 -.1952 1.0015
H4' .0855 .2082 1.1816
H51 .9586 .0023 1.0904
H52 .9691 .1340 1.0197
H51' .2836 .2144 1.0946
H52' .4182 .2035 1.1649
H411 1.0488 -.1696 .8856
H412 1.0543 .0203 .8962
H413 1.1513 -.0918 .9585
H411' .1317 .3164 1.3019
H412' .322 .2901 1.2905
H413' .2269 .4090 1.2310
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 S1 C5 92.8(4) yes
C2' S1' C5' 92.7(4) yes
C2 N3 C4 119.7(6) yes
C2' N3' C4' 118.9(6) yes
S2 C2 S1 120.6(4) yes
S2 C2 N3 128.6(6) yes
S1 C2 N3 110.7(5) yes
S2' C2' S1' 121.1(5) yes
S2' C2' N3' 127.3(6) yes
S1' C2' N3' 111.6(6) yes
N3 C4 C5 102.9(6) yes
N3 C4 C41 111.5(7) yes
C5 C4 C41 113.6(8) yes
N3' C4' C5' 105.4(7) yes
N3' C4' C41' 111.3(7) yes
C5' C4' C41' 113.4(8) yes
S1' C5' C4' 106.4(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S2 C2 1.659(8) yes
S2' C2' 1.665(8) yes
S1 C2 1.743(7) yes
S1 C5 1.795(9) yes
S1' C2' 1.728(7) yes
S1' C5' 1.800(9) yes
N3 C2 1.309(10) yes
N3 C4 1.482(10) yes
N3' C2' 1.299(10) yes
N3' C4' 1.470(10) yes
C4 C5 1.551(13) yes
C4 C41 1.474(13) yes
C4' C5' 1.523(14) yes
C4' C41' 1.481(13) yes
