(2-Oxo-1,3-thiazolidin-3-yl)carbonylthioethylammonium Nitrate, C~6~H~11~N~2~O~2~S~2~^+^.NO~3~^{-^}
Kubiak, M.; Glowiak, T.; Raper, E. S.; Acta Crystallographica Section C 51 (1995) 1691–1693; doi:10.1107/S010827019500148X

data_2003818
_publ_section_title
;
 (2-Oxo-1,3-thiazolidin-3-yl)carbonylthioethylammonium Nitrate,
 C~6~H~11~N~2~O~2~S~2~^+^.NO~3~^{-^}
;
_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 P2~1~'
_diffrn_measurement_method       \q-2\q
_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/\s^2^(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