data_2000462
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  2021
_journal_page_last  2023
loop_
_publ_author_name
 'Hannan, S.S.'
 'Talukdar, A.N.'
_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_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  11.570(3)
_cell_length_b  12.725(3)
_cell_length_c  5.790(4)
_cell_angle_alpha  101.28(3)
_cell_angle_beta  102.35(4)
_cell_angle_gamma  70.01(3)
_cell_volume  775.6
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.44
_exptl_crystal_density_meas  1.46
_exptl_crystal_F_000  352
_exptl_absorpt_coefficient_mu  2.306
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.5418
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)  ?