#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200260.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_2200260
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m183
_journal_page_last  m185
_publ_section_title
;
Diaquabis(2,4'-bipyridyl-N')dichloromanganese(II)
;
loop_
_publ_author_name
  'Kruszynski, Rafal'
  'Bartczak, Tadeusz J.'
  'Adamczyk, Anna'
  'Czakis-Sulikowska, Danuta'
  'Ka\/lu\.zna, Joanna' .
_chemical_formula_moiety  'C20 H20 Cl2 Mn N4 O2'
_chemical_formula_sum  'C20 H20 Cl2 Mn N4 O2'
_chemical_formula_iupac  '[Mn Cl2 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_weight  474.24
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.8000(7)
_cell_length_b  8.6443(8)
_cell_length_c  8.9244(9)
_cell_angle_alpha  84.512(10)
_cell_angle_beta  79.866(9)
_cell_angle_gamma  77.834(9)
_cell_volume  503.87(9)
_cell_formula_units_Z  1
_cell_measurement_temperature  291.0(10)
_exptl_crystal_density_diffrn  1.563
_diffrn_ambient_temperature  291.0(10)
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
  Mn1  .0000  .0000  .0000  .0364(3) Uani d S 1 . . Mn
  Cl1  .28164(19)  .13807(13)  -.12855(13)  .0461(4) Uani d . 1 . . Cl
  O1  .2329(6)  -.1442(5)  .1325(5)  .0496(9) Uani d . 1 . . O
  N1  .0842(6)  -.1715(4)  -.1880(4)  .0365(8) Uani d . 1 . . N
  C1  .1239(8)  -.1236(5)  -.3357(5)  .0424(11) Uani d . 1 . . C
  C2  .1782(8)  -.2232(5)  -.4523(6)  .0435(11) Uani d . 1 . . C
  C3  .1998(7)  -.3864(5)  -.4208(5)  .0346(9) Uani d . 1 . . C
  C4  .1605(8)  -.4368(5)  -.2684(5)  .0402(10) Uani d . 1 . . C
  C5  .1041(8)  -.3270(5)  -.1582(5)  .0408(11) Uani d . 1 . . C
  C6  .2593(7)  -.5000(5)  -.5434(5)  .0366(10) Uani d . 1 . . C
  N2  .2789(6)  -.4371(5)  -.6885(4)  .0421(9) Uani d . 1 . . N
  C7  .3369(9)  -.5385(7)  -.7990(6)  .0499(12) Uani d . 1 . . C
  C8  .3764(8)  -.7006(6)  -.7760(6)  .0494(13) Uani d . 1 . . C
  C9  .3540(9)  -.7622(6)  -.6308(7)  .0510(13) Uani d . 1 . . C
  C10  .2950(8)  -.6621(6)  -.5107(6)  .0439(11) Uani d . 1 . . C
  H1O  .333(10)  -.135(8)  .115(7)  .050 Uiso d . 1 . . H
  H4  .180(9)  -.526(7)  -.241(6)  .050 Uiso d . 1 . . H
  H10  .278(8)  -.710(6)  -.414(7)  .050 Uiso d . 1 . . H
  H8  .417(8)  -.756(7)  -.849(7)  .050 Uiso d . 1 . . H
  H7  .347(8)  -.498(7)  -.893(7)  .050 Uiso d . 1 . . H
  H5  .093(8)  -.354(7)  -.057(7)  .050 Uiso d . 1 . . H
  H9  .383(8)  -.861(7)  -.604(6)  .050 Uiso d . 1 . . H
  H2  .207(8)  -.181(6)  -.543(7)  .050 Uiso d . 1 . . H
  H1  .111(8)  -.032(7)  -.360(6)  .050 Uiso d . 1 . . H
  H1P  .258(9)  -.210(7)  .194(7)  .050 Uiso d . 1 . . H
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
  Mn1  .0523(6)  .0263(5)  .0314(5)  -.0092(4)  -.0063(4)  -.0030(4)
  Cl1  .0608(8)  .0392(6)  .0407(7)  -.0184(5)  -.0070(5)  .0024(5)
  O1  .057(2)  .042(2)  .049(2)  -.0098(18)  -.0143(19)  .0092(16)
  N1  .045(2)  .0290(18)  .0354(19)  -.0075(15)  -.0069(16)  -.0030(15)
  C1  .065(3)  .024(2)  .038(2)  -.009(2)  -.009(2)  .0004(18)
  C2  .064(3)  .033(2)  .033(2)  -.010(2)  -.010(2)  .0037(19)
  C3  .040(2)  .031(2)  .036(2)  -.0083(17)  -.0104(18)  -.0047(17)
  C4  .054(3)  .026(2)  .041(3)  -.008(2)  -.007(2)  -.0034(19)
  C5  .059(3)  .033(2)  .032(2)  -.013(2)  -.008(2)  -.0003(18)
  C6  .040(2)  .034(2)  .037(2)  -.0062(18)  -.0081(18)  -.0030(18)
  N2  .053(2)  .039(2)  .034(2)  -.0073(17)  -.0060(17)  -.0050(16)
  C7  .059(3)  .055(3)  .033(2)  -.007(2)  -.004(2)  -.008(2)
  C8  .054(3)  .047(3)  .049(3)  -.007(2)  -.003(2)  -.025(2)
  C9  .064(3)  .032(2)  .059(3)  -.007(2)  -.013(3)  -.012(2)
  C10  .059(3)  .033(2)  .042(3)  -.013(2)  -.009(2)  -.004(2)
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
  Mn1 O1 2 2.237(4) no
  Mn1 O1 . 2.237(4) yes
  Mn1 N1 2 2.263(4) no
  Mn1 N1 . 2.263(4) yes
  Mn1 Cl1 . 2.5173(12) yes
  Mn1 Cl1 2 2.5173(12) no
  O1 H1O .  .69(6) no
  O1 H1P .  .77(6) no
  N1 C5 . 1.328(6) no
  N1 C1 . 1.341(6) no
  C1 C2 . 1.365(7) no
  C1 H1 .  .79(6) no
  C2 C3 . 1.393(6) no
  C2 H2 .  .87(6) no
  C3 C4 . 1.386(7) no
  C3 C6 . 1.486(6) no
  C4 C5 . 1.381(7) no
  C4 H4 .  .78(6) no
  C5 H5 .  .91(6) no
  C6 N2 . 1.351(6) no
  C6 C10 . 1.382(6) no
  N2 C7 . 1.334(6) no
  C7 C8 . 1.373(8) no
  C7 H7 .  .87(6) no
  C8 C9 . 1.348(8) no
  C8 H8 .  .82(6) no
  C9 C10 . 1.392(7) no
  C9 H9 .  .85(6) no
  C10 H10 .  .92(6) no
_cod_database_code 2200260