#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000462.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_2000462
loop_
_publ_author_name
'Hannan, S. S.'
'Talukdar, A. N.'
_publ_section_title
;
 Structure of monosodium
 <i>N</i>^1^-(4,6-dimethyl-2-pyrimidyl)sulfanilamidate dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2021
_journal_page_last               2023
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C12 H13 N4 O2 S1,Na1,2(H2 O1)'
_chemical_formula_sum            'C12 H17 N4 Na1 O4 S1'
_chemical_formula_weight         336.34
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.28(3)
_cell_angle_beta                 102.35(4)
_cell_angle_gamma                70.01(3)
_cell_formula_units_Z            2
_cell_length_a                   11.570(3)
_cell_length_b                   12.725(3)
_cell_length_c                   5.790(4)
_cell_volume                     775.6
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.306
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_meas      1.46
_exptl_crystal_F_000             352
_[local]_cod_data_source_file    as0507.cif
_[local]_cod_data_source_block   as0507a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na -.0557(2) .6382(2) .3803(4) .0390(10)
S .18670(10) .39280(10) .2182(2) .0240(10)
O(1) .1273(3) .4849(3) .3955(7) .0320(10)
O(4) .1552(4) .4227(3) -.0212(7) .0320(10)
N(1) .1484(4) .2897(4) .2497(8) .0260(10)
N(2) .1543(4) .1073(4) .1849(8) .032(2)
C(1) .1931(5) .1847(5) .1276(10) .028(2)
C(3) .1984(6) .0017(5) .0772(13) .044(3)
C(4) .2761(7) -.0244(5) -.0855(13) .050(3)
C(5) .3106(6) .0598(5) -.1374(11) .039(2)
N(6) .2703(5) .1661(4) -.0326(9) .035(2)
C(7) .3983(8) .0386(7) -.3133(13) .063(3)
C(8) .1553(9) -.0857(7) .1504(17) .075(4)
C(9) .3477(5) .3657(5) .2997(9) .024(2)
C(10) .4083(5) .3218(5) .5107(10) .035(2)
C(11) .5338(6) .3057(6) .5792(11) .040(2)
C(12) .6030(5) .3367(5) .4510(10) .031(2)
C(13) .5410(6) .3787(5) .2356(11) .037(3)
C(14) .4147(6) .3921(5) .1588(10) .033(2)
N(14) .7281(5) .3238(5) .5255(10) .047(2)
OW(1) -.0052(5) .8041(4) .4508(10) .060(2)
OW(2) -.1499(5) .3546(4) 1.0692(10) .065(2)
H11 .5679 .2781 .7172 ?
H14 .374(8) .412(7) .036(16) ?
H13 .579(9) .397(8) .109(16) ?
H10 .355(5) .314(4) .627(9) ?
H4 .304(9) -.110(8) -.185(17) ?
H42 .754(7) .318(6) .667(14) ?
H41 .775(9) .336(7) .415(16) ?
H71 .453(5) .095(5) -.250(9) ?
H72 .423(11) -.035(10) -.342(19) ?
H73 .364(9) .077(8) -.442(18) ?
H81 .0633 -.0770 .0840 ?
H82 .200(7) -.093(6) .349(12) ?
H83 .228(11) -.158(9) .146(19) ?
H1W2 .1890 -.3920 -.1520 ?
H1W1 -.03(2) .862(17) .60(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S O(1) 1.476(3)
S N(1) 1.573(6)
S C(9) 1.749(5)
S O(4) 1.447(4)
N(1) C(1) 1.366(6)
N(2) C(1) 1.332(9)
N(2) C(3) 1.339(7)
C(1) N(6) 1.355(8)
N(6) C(5) 1.335(7)
C(3) C(4) 1.357(11)
C(4) C(5) 1.366(11)
C(3) C(8) 1.522(14)
C(5) C(7) 1.512(12)
C(9) C(10) 1.389(7)
C(10) C(11) 1.374(8)
C(11) C(12) 1.389(11)
C(12) C(13) 1.404(8)
C(13) C(14) 1.393(9)
C(9) C(14) 1.391(10)
C(12) N(14) 1.380(7)