#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007241.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_2007241
loop_
_publ_author_name
'Ng, Seik Weng'
_publ_section_title
;
 Ammonium Saccharin
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              649
_journal_page_last               651
_journal_paper_doi               10.1107/S0108270197014868
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'N1 H4 1+, C7 H4 N1 O3 S1 1-'
_chemical_formula_moiety         '[NH~4~] (C~7~H~4~NO~3~S)'
_chemical_formula_sum            'C7 H8 N2 O3 S'
_chemical_formula_weight         200.21
_chemical_name_common            'Ammonium saccharin'
_chemical_name_systematic
;
 Ammonium o-sulfobenzoimide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                117.264(6)
_cell_angle_beta                 96.049(6)
_cell_angle_gamma                100.497(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1513(6)
_cell_length_b                   8.2054(6)
_cell_length_c                   8.3385(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     417.56(6)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.002
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2457
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Triangular block'
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.170(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    'H atoms were located and refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0642P)²+0.1022P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.101
_refine_ls_wR_factor_obs         .097
_reflns_number_observed          2180
_reflns_number_total             2421
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1255.cif
_cod_data_source_block           nsw8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.1022P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0642P)^2^+0.1022P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .0282(2) .0178(2) .0251(2) .00650(10) .00100(10) .00810(10)
O1 .0407(6) .0314(5) .0358(5) .0184(4) .0104(4) .0123(4)
O2 .0335(5) .0257(5) .0388(6) -.0011(4) -.0006(4) .0090(4)
O3 .0473(6) .0318(5) .0244(5) .0075(4) -.0065(4) .0127(4)
N1 .0379(6) .0227(5) .0286(5) .0079(4) -.0009(4) .0145(4)
N2 .0350(6) .0288(6) .0339(6) .0100(5) .0045(5) .0150(5)
C1 .0274(5) .0198(5) .0225(5) .0079(4) .0023(4) .0093(4)
C2 .0442(8) .0307(7) .0234(6) .0145(6) .0009(5) .0128(5)
C3 .0518(8) .0347(7) .0343(7) .0187(6) .0065(6) .0226(6)
C4 .0442(8) .0228(6) .0380(7) .0125(5) .0082(6) .0166(5)
C5 .0340(6) .0202(5) .0277(6) .0050(5) .0011(5) .0091(5)
C6 .0244(5) .0210(5) .0231(5) .0054(4) .0008(4) .0113(4)
C7 .0269(6) .0245(6) .0247(6) .0054(4) -.0006(4) .0132(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 .32646(4) .88875(4) .72255(4) .02500(10) Uani d . 1 . S
O1 .1997(2) .9679(2) .8467(2) .0361(2) Uani d . 1 . O
O2 .5205(2) 1.01110(10) .7804(2) .0374(3) Uani d . 1 . O
O3 .1153(2) .5528(2) .23790(10) .0365(3) Uani d . 1 . O
N1 .2299(2) .8264(2) .5143(2) .0296(2) Uani d . 1 . N
N2 .0621(2) .7913(2) .0936(2) .0327(3) Uani d . 1 . N
C1 .3287(2) .6613(2) .6904(2) .0236(2) Uani d . 1 . C
C2 .3968(2) .6046(2) .8126(2) .0327(3) Uani d . 1 . C
C3 .3770(3) .4107(2) .7418(2) .0370(3) Uani d . 1 . C
C4 .2957(2) .2818(2) .5572(2) .0338(3) Uani d . 1 . C
C5 .2315(2) .3432(2) .4365(2) .0291(3) Uani d . 1 . C
C6 .2479(2) .5349(2) .5055(2) .0230(2) Uani d . 1 . C
C7 .1913(2) .6372(2) .4059(2) .0256(3) Uani d . 1 . C
H2 .453(3) .701(3) .938(3) .045(5) Uiso d . 1 . H
H3 .422(4) .365(4) .829(4) .063(7) Uiso d . 1 . H
H4 .281(3) .156(3) .513(3) .049(6) Uiso d . 1 . H
H5 .177(3) .255(3) .311(3) .049(6) Uiso d . 1 . H
H21 -.014(3) .866(3) .127(3) .044(5) Uiso d . 1 . H
H22 .011(4) .704(4) -.021(4) .056(6) Uiso d . 1 . H
H23 .072(4) .727(4) .159(4) .057(6) Uiso d . 1 . H
H24 .173(4) .854(4) .102(4) .060(7) Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 S1 O2 113.40(10)
O1 S1 N1 111.10(10)
O1 S1 C1 110.00(10)
O2 S1 N1 111.80(10)
O2 S1 C1 111.70(10)
N1 S1 C1 97.90(10)
C7 N1 S1 111.00(10)
C2 C1 C6 122.60(10)
C2 C1 S1 131.00(10)
C6 C1 S1 106.40(10)
C1 C2 C3 116.60(10)
C4 C3 C2 121.60(10)
C3 C4 C5 120.60(10)
C6 C5 C4 118.40(10)
C5 C6 C1 120.20(10)
C5 C6 C7 129.00(10)
C1 C6 C7 110.80(10)
O3 C7 N1 123.60(10)
O3 C7 C6 122.50(10)
N1 C7 C6 113.90(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.4530(10) ?
S1 O2 . 1.4400(10) ?
S1 N1 . 1.6000(10) ?
S1 C1 . 1.7630(10) ?
O3 C7 . 1.245(2) ?
N1 C7 . 1.345(2) ?
C1 C2 . 1.380(2) ?
C1 C6 . 1.384(2) ?
C2 C3 . 1.393(2) ?
C3 C4 . 1.386(2) ?
C4 C5 . 1.390(2) ?
C5 C6 . 1.381(2) ?
C6 C7 . 1.500(2) ?
N2 O1 2_576 2.881(2) ?
N2 O2 2_676 2.942(2) ?
N2 O3 . 2.785(2) ?
N2 O3 2_565 2.834(2) ?
