#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/38/2003818.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_2003818
loop_
_publ_author_name
'Kubiak, M.'
'Glowiak, T.'
'Raper, E. S.'
_publ_section_title
;
 (2-Oxo-1,3-thiazolidin-3-yl)carbonylthioethylammonium Nitrate,
 C₆H₁₁N₂O₂S₂⁺.NO₃^{-^}
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1691
_journal_page_last               1693
_journal_paper_doi               10.1107/S010827019500148X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H11 N2 O2 S2 , N O3'
_chemical_formula_sum            'C6 H11 N3 O5 S2'
_chemical_formula_weight         269.3
_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                 95.42(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.567(3)
_cell_length_b                   11.156(3)
_cell_length_c                   9.540(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     1119.6(5)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2615
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        +-2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      1.60
_exptl_crystal_density_method    'flotation in CCl~4~/CH~2~Cl~2~'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.81
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1961
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1961
_reflns_number_total             2580
_reflns_observed_criterion       F>7\s(F)
_cod_data_source_file            mu1166.cif
_cod_data_source_block           mu1166a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003818
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
S(1) .3107(1) .7407(1) .3218(1) 5.6(1)
S(2) .4174(1) .3229(1) .3771(1) 3.6(1)
O(1) .4432(2) .5481(2) .2703(2) 6.6(2)
O(2) .2350(2) .3645(2) .5402(2) 4.6(1)
O(3) .0991(2) .5367(2) .1148(2) 4.9(2)
O(4) .1228(2) .3480(2) .1582(2) 4.6(1)
O(5) -.0202(2) .4490(2) .2535(2) 5.2(2)
N(1) .2858(2) .5264(2) .4191(2) 3.3(1)
N(2) .1696(2) .1501(2) .3619(2) 3.8(2)
N(3) .0673(2) .4447(2) .1758(2) 3.3(1)
C(1) .3577(3) .5905(2) .3307(3) 4.3(2)
C(3) .1920(3) .5968(2) .4884(3) 4.5(2)
C(2) .1733(4) .7139(3) .4158(4) 6.3(3)
C(4) .3007(2) .4072(2) .4557(2) 3.3(2)
C(5) .3931(2) .1798(2) .4618(3) 3.8(2)
C(6) .2991(3) .0986(2) .3813(3) 4.1(2)
H(1) .09374(380) .72287(380) .34046(424) 12.73(130)
H(2) .17195(279) .77362(274) .47264(309) 6.96(80)
H(3) .11501(289) .55159(278) .49348(331) 7.86(88)
H(4) .22852(268) .61022(248) .58228(275) 5.89(70)
H(5) .36981(228) .19627(221) .55386(249) 4.30(57)
H(6) .47160(230) .14573(212) .46352(242) 4.40(59)
H(7) .29584(226) .02038(217) .43580(242) 4.27(57)
H(8) .32562(229) .07595(210) .28413(250) 4.43(59)
H(9) .10676(264) .09004(243) .32958(287) 6.21(74)
H(10) .14142(296) .17300(280) .44746(320) 7.67(85)
H(11) .15735(243) .21894(234) .29607(269) 5.40(66)
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
O(1) C(1) S(1) 124.9(2) yes
O(1) C(1) N(1) 124.3(2) yes
S(1) C(1) N(1) 110.8(2) yes
C(1) S(1) C(2) 93.20(10) yes
S(1) C(2) C(3) 107.5(2) yes
C(2) C(3) N(1) 109.1(2) yes
C(3) N(1) C(1) 115.5(2) yes
O(3) N(3) O(4) 120.2(2) yes
C(3) N(1) C(4) 117.8(2) yes
C(1) N(1) C(4) 126.5(2) yes
N(1) C(4) O(2) 119.2(2) yes
N(1) C(4) S(2) 118.1(2) yes
C(4) S(2) C(5) 98.30(10) yes
S(2) C(5) C(6) 114.6(2) yes
C(5) C(6) N(2) 112.9(2) yes
O(3) N(3) O(5) 119.9(2) yes
O(4) N(3) O(5) 120.1(2) yes
O(2) C(4) S(2) 122.6(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) O(1) 1.213(4) yes
C(1) S(1) 1.748(3) yes
C(1) N(1) 1.386(3) yes
S(1) C(2) 1.803(4) yes
C(2) C(3) 1.483(4) yes
N(1) C(3) 1.470(3) yes
N(3) O(3) 1.242(3) yes
N(1) C(4) 1.380(3) yes
C(4) O(2) 1.209(3) yes
C(4) S(2) 1.773(2) yes
S(2) C(5) 1.818(3) yes
C(5) C(6) 1.501(4) yes
C(6) N(2) 1.480(4) yes
N(3) O(4) 1.246(3) yes
N(3) O(5) 1.240(3) yes
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
O(1) C(1) S(1) C(2) 172.3(3) yes
O(1) C(1) N(1) C(4) 1.7(5) yes
C(1) S(1) C(2) C(3) 17.4(3) yes
C(3) N(1) C(1) S(1) -2.2(3) yes
C(1) N(1) C(4) O(2) 176.1(4) yes
C(1) N(1) C(4) S(2) -3.3(3) yes
C(3) N(1) C(4) O(2) 1.5(3) yes
O(2) C(4) S(2) C(5) 0.7(3) yes
C(4) S(2) C(5) C(6) 91.5(3) yes
S(2) C(5) C(6) N(2) -62.2(3) yes
