#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004334.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_2004334
loop_
_publ_author_name
'Laknifli, A.'
'Pierrot, M.'
'Chanon, F.'
'Chanon, M.'
_publ_section_title
;
 5-tert-Butylthiazolidine-2-thione and
 5-Phenylthiazolidine-2-thione
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              215
_journal_page_last               218
_journal_paper_doi               10.1107/S0108270195010699
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H13 N S2'
_chemical_formula_weight         175.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 113.48(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.848(4)
_cell_length_b                   6.356(3)
_cell_length_c                   12.391(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     928.1(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1877
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    none
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1068
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0486
_reflns_number_observed          1068
_reflns_number_total             1408
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1284.cif
_cod_data_source_block           I
_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        928.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004334
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-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
S1 0.2574(1) 0.1576(2) 0.1137(1) 5.75(3)
S2 0.4161(1) 0.2956(2) 0.0082(1) 4.90(3)
C4 0.3570(3) -0.2151(7) 0.1599(4) 4.1(1)
C51 0.1801(3) -0.1793(7) 0.2091(3) 3.84(9)
C511 0.2179(4) -0.3585(8) 0.2977(4) 5.8(1)
N3 0.4152(3) -0.0745(6) 0.1099(3) 3.79(8)
C2 0.3719(3) 0.1145(7) 0.0768(3) 3.52(9)
C5 0.2873(3) -0.0788(7) 0.2068(3) 3.66(9)
C512 0.1187(4) -0.0151(9) 0.2523(4) 6.1(1)
C513 0.0998(4) -0.262(1) 0.0907(5) 6.4(2)
H5 0.3320 -0.0429 0.3046 4
H3 0.4804 -0.1250 0.0839 4
H11 0.1533 -0.4282 0.3029 4
H12 0.2603 -0.4606 0.2760 4
H13 0.2642 -0.3068 0.3748 4
H21 0.0518 -0.0679 0.2566 4
H22 0.1685 0.0323 0.3316 4
H23 0.1008 0.1077 0.2034 4
H31 0.0327 -0.3253 0.0932 4
H32 0.0748 -0.1526 0.0317 4
H33 0.1356 -0.3689 0.0608 4
H41 0.4097 -0.3001 0.2206 4
H42 0.3072 -0.3095 0.0999 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 S1 C5 92.8(2) no
S1 C2 S2 121.8(2) no
S2 C2 N3 127.1(4) no
C2 N3 C4 117.9(4) no
N3 C4 C5 107.1(4) no
C4 C5 S1 103.5(3) no
C511 C51 C5 107.1(3) no
C511 C51 C512 108.6(4) no
C511 C51 C513 109.8(4) no
C5 C51 C512 108.4(4) no
C5 C51 C513 113.5(4) no
C512 C51 C513 109.2(4) no
S1 C2 N3 111.1(3) no
S1 C5 C51 112.8(3) no
C4 C5 C51 116.2(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 1.727(5) no
S1 C5 1.839(4) no
S2 C2 1.660(5) no
N3 C2 1.319(5) no
N3 C4 1.452(6) no
C4 C5 1.518(7) no
C51 C511 1.521(7) no
C51 C5 1.530(6) no
C51 C512 1.528(8) no
C51 C513 1.512(6) no
