#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004041.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_2004041
loop_
_publ_author_name
'Laknifli, A.'
'Pierrot, M.'
'Chanon, F.'
'Chanon, M.'
_publ_section_title
;
 Five-, Six- and Seven-Membered-Ring Substituted Thiazolidine-2-thione
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2113
_journal_page_last               2116
_journal_paper_doi               10.1107/S010827019500432X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H13 N S2'
_chemical_formula_weight         187.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.49(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.359(2)
_cell_length_b                   10.433(5)
_cell_length_c                   16.812(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     939.6(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1622
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        0.92
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.637
_refine_diff_density_min         0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.793
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1331
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0431
_reflns_number_observed          1331
_reflns_number_total             1567
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            na1157.cif
_cod_data_source_block           na1157b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        939.7(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
C2 0.4821(6) 0.0849(3) 0.2986(2) 2.97(6)
C4 0.1835(5) 0.2366(3) 0.3401(2) 2.77(6)
C5 0.1584(6) 0.1352(2) 0.4048(2) 3.00(6)
C3 0.3069(7) 0.2271(4) 0.1965(2) 4.35(8)
C6 0.3253(6) 0.3562(3) 0.3665(2) 3.34(7)
C8 0.2567(7) 0.3065(4) 0.5091(2) 4.22(8)
N3 0.3166(5) 0.1723(3) 0.2759(1) 2.87(5)
C7 0.2277(7) 0.4076(4) 0.4446(2) 4.09(8)
S1 0.4534(2) 0.04754(8) 0.39948(5) 3.51(2)
S2 0.7001(2) 0.0169(1) 0.24372(6) 4.27(2)
C9 0.1039(6) 0.1885(4) 0.4869(2) 3.92(7)
H61 0.3064 0.4203 0.3265 4.3
H62 0.4976 0.3358 0.3733 4.3
H71 0.0558 0.4290 0.4376 5.3
H72 0.3189 0.4820 0.4598 5.3
H81 0.1997 0.3403 0.5579 5.5
H82 0.4274 0.2835 0.5149 5.5
H91 0.1402 0.1235 0.5253 5.1
H92 -0.0675 0.2101 0.4884 5.1
H31 0.4013 0.1744 0.1618 5.7
H32 0.1386 0.2301 0.1774 5.7
H33 0.3752 0.3106 0.1977 5.7
H41 0.0223 0.2672 0.3248 3.6
H51 0.0257 0.0791 0.3894 3.9
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 91.90(10) no
S1 C2 S2 121.5(2) no
S2 C2 N3 127.6(2) no
C2 N3 C4 116.0(2) no
N3 C4 C5 105.1(2) no
C4 C5 S1 102.7(2) no
N3 C2 S1 110.9(2) no
C5 C4 C6 114.4(2) no
C6 C4 N3 109.9(2) no
C4 C5 C9 114.5(3) no
S1 C5 C9 114.4(2) no
C4 C6 C7 111.1(3) no
C7 C8 C9 110.1(3) no
C2 N3 C3 123.0(3) no
C4 N3 C3 119.3(3) no
C6 C7 C8 109.9(3) no
C5 C9 C8 113.8(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 1.751(3) no
S1 C5 1.830(3) no
S2 C2 1.665(3) no
N3 C2 1.321(4) no
N3 C4 1.471(4) no
C4 C5 1.525(4) no
C4 C6 1.521(4) no
C5 C9 1.524(5) no
C3 N3 1.452(4) no
C6 C7 1.523(5) no
C8 C7 1.518(5) no
C8 C9 1.520(5) no
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
_geom_torsion_publ_flag
S1 C5 C4 N3 36.6(2) no
