data_2012408
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m21
_journal_page_last  m22
_publ_section_title
;
  Sodium p-nitrobenzoxasulfamate monohydrate
;
loop_
_publ_author_name
  'Yazicilar, Turan K.'
  'Andac, Omer'
  'Bekdemir, Yunus'
  'Kutuk, Halil'
  'Yilmaz^*^, Veysel T.'
  'Harrison, William T. A.'
_chemical_formula_moiety  'Na +, C6 H3 N2 O5 S -, H2 O'
_chemical_formula_sum  'C6 H5 N2 Na O6 S'
_chemical_formula_weight  256.17
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.0610(7)
_cell_length_b  6.8155(4)
_cell_length_c  20.7293(11)
_cell_angle_alpha  90.00
_cell_angle_beta  99.6770(10)
_cell_angle_gamma  90.00
_cell_volume  1819.01(17)
_cell_formula_units_Z  8
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.871
_diffrn_ambient_temperature  298(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1  .92560(3)  .19080(6)  .15613(2)  .02760(13) Uani d . 1 . . S
  Na1  .70264(6)  -.03018(10)  .23785(3)  .0414(2) Uani d . 1 . . Na
  O1W  .63443(9)  .28414(18)  .24050(6)  .0342(3) Uani d D 1 . . O
  H1W1  .5972(14)  .342(3)  .2114(7)  .051 Uiso d D 1 . . H
  H2W1  .6116(16)  .310(3)  .2741(6)  .051 Uiso d D 1 . . H
  O1 1.00939(10)  .32593(19)  .17193(6)  .0422(3) Uani d . 1 . . O
  O2  .84291(10)  .21684(19)  .19272(6)  .0392(3) Uani d . 1 . . O
  O3  .87654(10)  .22657(17)  .07865(5)  .0352(3) Uani d . 1 . . O
  O4  .80116(11)  -.3934(2)  -.12360(6)  .0473(3) Uani d . 1 . . O
  O5  .78181(12)  -.0843(2)  -.14476(6)  .0538(4) Uani d . 1 . . O
  N1  .95956(10)  -.0322(2)  .15242(6)  .0296(3) Uani d . 1 . . N
  N2  .80933(11)  -.2208(2)  -.10668(7)  .0363(3) Uani d . 1 . . N
  C1  .92845(11)  -.0968(2)  .08939(7)  .0250(3) Uani d . 1 . . C
  C2  .93669(13)  -.2855(2)  .06555(8)  .0305(3) Uani d . 1 . . C
  H2  .9683  -.3844  .0928  .037 Uiso calc R 1 . . H
  C3  .89724(12)  -.3238(2)  .00093(8)  .0321(4) Uani d . 1 . . C
  H3  .9007  -.4502  -.0155  .039 Uiso calc R 1 . . H
  C4  .85239(11)  -.1745(2)  -.03979(7)  .0285(3) Uani d . 1 . . C
  C5  .84363(12)  .0177(2)  -.01812(8)  .0292(3) Uani d . 1 . . C
  H5  .8140  .1174  -.0458  .035 Uiso calc R 1 . . H
  C6  .88135(11)  .0492(2)  .04626(7)  .0256(3) Uani d . 1 . . C
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  .0309(2)  .0266(2)  .0252(2)  .00165(14)  .00442(14)  .00046(14)
  Na1  .0607(5)  .0303(4)  .0351(4)  .0110(3)  .0134(3)  .0036(3)
  O1W  .0378(6)  .0358(7)  .0285(6)  .0107(5)  .0043(5)  .0011(5)
  O1  .0434(7)  .0390(7)  .0429(7)  -.0107(5)  .0035(6)  .0000(6)
  O2  .0408(7)  .0391(7)  .0403(7)  .0035(5)  .0145(5)  -.0063(5)
  O3  .0498(7)  .0265(6)  .0268(6)  .0116(5)  -.0011(5)  .0016(5)
  O4  .0503(8)  .0527(9)  .0404(7)  -.0163(7)  .0115(6)  -.0160(6)
  O5  .0641(9)  .0653(10)  .0276(6)  .0019(8)  -.0052(6)  .0035(6)
  N1  .0360(7)  .0281(7)  .0239(6)  .0069(6)  .0031(5)  .0035(5)
  N2  .0306(7)  .0504(9)  .0290(7)  -.0083(6)  .0080(6)  -.0063(6)
  C1  .0227(7)  .0277(8)  .0252(7)  .0025(6)  .0058(5)  .0038(6)
  C2  .0344(8)  .0251(8)  .0324(8)  .0059(6)  .0068(6)  .0053(6)
  C3  .0332(8)  .0275(8)  .0371(9)  .0007(6)  .0100(7)  -.0037(6)
  C4  .0250(7)  .0370(9)  .0240(7)  -.0026(6)  .0059(6)  -.0017(6)
  C5  .0274(7)  .0329(8)  .0268(8)  .0034(6)  .0029(6)  .0060(6)
  C6  .0267(7)  .0237(7)  .0270(7)  .0029(6)  .0058(6)  .0016(6)
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 . 1.4257(13) y
  S1 O2 . 1.4312(12) y
  S1 O3 . 1.6442(11) y
  S1 N1 . 1.5889(13) y
  Na1 O1W . 2.3244(14) y
  Na1 O1W 4_645 2.4516(15) y
  Na1 O1 3_445 2.8355(15) y
  Na1 O2 4_645 2.3846(14) y
  Na1 O2 . 2.7644(15) y
  Na1 O4 7_645 2.4173(14) y
  Na1 O5 6_556 2.5988(15) y
  Na1 Na1 4_655 3.6314(6) y
  O1W H1W1 .  .811(9) n
  O1W H2W1 .  .821(9) n
  O3 C6 . 1.3893(18) y
  N1 C1 . 1.374(2) y
  O4 N2 . 1.227(2) y
  O5 N2 . 1.234(2) y
  N2 C4 . 1.441(2) y
  C1 C6 . 1.408(2) y
  C1 C2 . 1.388(2) y
  C2 C3 . 1.377(2) y
  C2 H2 .  .9300 n
  C3 C4 . 1.387(2) y
  C3 H3 .  .9300 n
  C4 C5 . 1.396(2) y
  C5 C6 . 1.360(2) y
  C5 H5 .  .9300 n