#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2001845
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 441
_journal_page_last 445
loop_
_publ_author_name
'Brooker, S.'
'Mckee, V.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C15 H19 Mn1 N5 O2 S2'
_chemical_formula_weight 420
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'I 2/a'
_symmetry_space_group_name_Hall ?
_cell_length_a 9.902(2)
_cell_length_b 12.581(2)
_cell_length_c 15.203(3)
_cell_angle_alpha  90
_cell_angle_beta 101.46(2)
_cell_angle_gamma  90
_cell_volume 1856.2(6)
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.504
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 868
_exptl_absorpt_coefficient_mu 0.917
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn .2500 .77110(10)
  0 .0370(10)
N(1) .2500 .5886(2) 0 .0320(10)
C(3) .2500 .3702(3) 0 .056(2)
C(4) .1857(3) .4248(2) .0584(2) .0500(10)
C(5) .1877(2) .5351(2) .0567(2) .0350(10)
C(6) .1216(2) .6042(2) .1168(2) .0380(10)
C(7) .0536(4) .5517(3) .1858(2) .0610(10)
N(2) .1289(2) .7034(2) .10390(10)
.0380(10)
C(8) .0705(3) .7820(3) .1582(2) .0540(10)
C(9) .0409(3) .8820(2) .1043(3) .0600(10)
O(1) .1576(3) .9102(2) .0683(2) .0900(10)
N(20) .4428(3) .7817(3) .1017(2) .0610(10)
C(21) .5525(3) .8156(2) .1259(2) .0430(10)
S(22) .70730(10)
   .86110(10)
.16010(10)
 .0580(10)
H(3) .2500 .2939 0 .050
H(4) .1410 .3873 .0997 .050
H(7A) .0621 .4760 .1816 .050
H(7B) -.0421 .5708 .1751 .050
H(7C) .0978 .5749 .2447 .050
H(8A) -.0131 .7546 .1725 .050
H(8B) .1354 .7966 .2127 .050
H(9A) .0196 .9383 .1419 .050
H(9B) -.0361 .8704 .0559 .050
H(1) .1964 .9756 .0522 .050