data_2000267
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1621
_journal_page_last  1624
loop_
_publ_author_name
 'Mathews, I.I.'
 'Manohar, H.'
_chemical_formula_moiety  'C10H9N4CuCl0.5H2O'
_chemical_formula_sum  'C10 H10 N4 Cu Cl O3.5'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P21/a'
_symmetry_space_group_name_Hall  ?
_cell_length_a  7.3820(10)
_cell_length_b  21.494(4)
_cell_length_c  8.0320(10)
_cell_angle_alpha  90
_cell_angle_beta  94.260(10)
_cell_angle_gamma  90
_cell_volume  1270.9
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.782
_exptl_crystal_density_meas  1.78
_exptl_crystal_F_000  688
_exptl_absorpt_coefficient_mu  2.02
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.7107
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Cu .01063(4) .805490(10)
   .77289(3) .01970(10)
 Cl -.20173(8) .73780(3) .65141(6) .0362(2)
 N(1) .0346(3) .75700(10)
   .9821(2) .0307(5)
 C(1) .0522(3) .69420(10)
   .9724(3) .0361(7)
 C(2) .0373(3) .65600(10)
   1.1067(3) .0439(8)
 C(3) -.0003(4) .6828(2) 1.2586(3) .0503(10)
 C(4) -.0123(4) .7455(2) 1.2708(3) .0461(8)
 C(5) .0102(3) .78280(10)
   1.1306(3) .0346(7)
 N(2) .0068(3) .84620(10)
   1.1480(3) .0428(7)
 C(6) .0954(3) .88980(10)
   1.0574(3) .0359(7)
 C(7) .1515(4) .94590(10)
   1.1366(3) .0456(8)
 C(8) .2429(4) .98850(10)
   1.0471(4) .0534(10)
 C(9) .2804(4) .97570(10)
   .8833(4) .0519(9)
 C(10) .2198(4) .92040(10)
    .8148(3) .0423(8)
 N(3) .1245(3) .87830(10)
   .8973(2) .0350(6)
 N(4) -.1563(3) .89330(10)
    .5550(3) .0431(7)
 O(1) -.0177(2) .85670(10)
    .5627(2) .0365(5)
 O(2) -.1908(4) .92180(10)
    .4245(3) .0761(9)
 O(3) -.2473(3) .89800(10)
    .6758(3) .0613(7)
 O(W) .0648(12) .4694(4) .5289(11) .162(4)
 H(1) .075(4) .6710(10)
    .871(4) .060(10)
 H(2) .043(4) .6050(10)
    1.098(4) .060(10)
 H(3) -.022(4) .6620(10)
  1.354(4) .050(10)
 H(4) -.038(5) .7670(10)
  1.373(4) .060(10)
 H(5) -.010(3) .857(2) 1.253(3) .050(10)
 H(6) .113(4) .9530(10)
    1.256(3) .050(10)
 H(7) .292(5) 1.027(2) 1.116(4) .060(10)
 H(8) .358(3) 1.0040(10)
  .816(3) .040(10)
 H(9) .237(4) .9150(10)
    .686(3) .050(10)