#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/81/2008169.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_2008169
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  186
_journal_page_last  188
_publ_section_title
;
Aquabis(2,2'-bipyridine-N,N')(perchlorato-O)manganese(II) perchlorate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  "Rodr\'iguez-Mart\'in, Yolanda"
  "Gonz\'alez-Platas, Javier"
  "Ruiz-P\'erez, Catalina"
_chemical_formula_sum  'C20 H18 Cl2 Mn N4 O9'
_chemical_formula_iupac  '[Mn (C10 H8 N2)2 (Cl O4) (H2 O)] Cl O4'
_chemical_formula_weight  584.22
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  8.744(4)
_cell_length_b  14.219(7)
_cell_length_c  19.552(9)
_cell_angle_alpha  90.00
_cell_angle_beta  98.63(4)
_cell_angle_gamma  90.00
_cell_volume  2403(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  1.615
_diffrn_ambient_temperature  293.0(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 0.11738(10) 0.21458(7) 0.09848(4) 0.0665(3) Uani d . 1 . . Mn
  Cl1 0.20005(16) 0.11338(11) -0.05019(7) 0.0731(4) Uani d . 1 . . Cl
  Cl2 0.0032(2) 0.01093(14) 0.30597(8) 0.0887(5) Uani d . 1 . . Cl
  N1 0.0745(5) 0.2894(3) 0.1939(2) 0.0677(11) Uani d . 1 . . N
  N2 0.3397(5) 0.2117(3) 0.1704(2) 0.0691(12) Uani d . 1 . . N
  N3 -0.1139(5) 0.2329(3) 0.0345(2) 0.0684(12) Uani d . 1 . . N
  N4 0.1354(5) 0.3377(3) 0.0301(2) 0.0655(11) Uani d . 1 . . N
  C1 -0.0591(7) 0.3272(5) 0.2033(3) 0.0809(16) Uani d . 1 . . C
  H1 -0.1449 0.3171 0.1697 0.097 Uiso calc R 1 . . H
  C2 -0.0777(9) 0.3806(5) 0.2600(4) 0.097(2) Uani d . 1 . . C
  H2 -0.1736 0.4055 0.2652 0.116 Uiso calc R 1 . . H
  C3 0.0481(10) 0.3958(6) 0.3083(4) 0.099(2) Uani d . 1 . . C
  H3 0.0401 0.4328 0.3469 0.118 Uiso calc R 1 . . H
  C4 0.1871(9) 0.3566(5) 0.3001(3) 0.0857(19) Uani d . 1 . . C
  H4 0.2737 0.3666 0.3332 0.103 Uiso calc R 1 . . H
  C5 0.1986(7) 0.3023(4) 0.2428(3) 0.0647(13) Uani d . 1 . . C
  C6 0.3416(6) 0.2543(4) 0.2315(3) 0.0633(13) Uani d . 1 . . C
  C7 0.4720(7) 0.2491(5) 0.2816(3) 0.0810(17) Uani d . 1 . . C
  H7 0.4735 0.2801 0.3236 0.097 Uiso calc R 1 . . H
  C8 0.5959(8) 0.1996(5) 0.2695(3) 0.0852(19) Uani d . 1 . . C
  H8 0.6827 0.1958 0.3033 0.102 Uiso calc R 1 . . H
  C9 0.5947(8) 0.1549(5) 0.2078(4) 0.0897(19) Uani d . 1 . . C
  H9 0.6795 0.1202 0.1986 0.108 Uiso calc R 1 . . H
  C10 0.4638(7) 0.1627(5) 0.1596(3) 0.0851(18) Uani d . 1 . . C
  H10 0.4616 0.1323 0.1173 0.102 Uiso calc R 1 . . H
  C11 -0.2354(7) 0.1778(5) 0.0382(3) 0.0882(19) Uani d . 1 . . C
  H11 -0.2253 0.1291 0.0702 0.106 Uiso calc R 1 . . H
  C12 -0.3758(8) 0.1900(6) -0.0036(4) 0.096(2) Uani d . 1 . . C
  H12 -0.4588 0.1505 0.0002 0.115 Uiso calc R 1 . . H
  C13 -0.3901(8) 0.2608(6) -0.0503(4) 0.093(2) Uani d . 1 . . C
  H13 -0.4841 0.2712 -0.0785 0.112 Uiso calc R 1 . . H
  C14 -0.2657(7) 0.3171(5) -0.0558(3) 0.0806(17) Uani d . 1 . . C
  H14 -0.2745 0.3659 -0.0878 0.097 Uiso calc R 1 . . H
  C15 -0.1285(6) 0.3012(4) -0.0139(3) 0.0623(13) Uani d . 1 . . C
  C16 0.0123(6) 0.3561(4) -0.0189(3) 0.0609(13) Uani d . 1 . . C
  C17 0.0215(8) 0.4211(4) -0.0705(3) 0.0748(15) Uani d . 1 . . C
  H17 -0.0647 0.4346 -0.1030 0.090 Uiso calc R 1 . . H
  C18 0.1581(8) 0.4652(5) -0.0732(4) 0.0858(18) Uani d . 1 . . C
  H18 0.1668 0.5080 -0.1084 0.103 Uiso calc R 1 . . H
  C19 0.2817(8) 0.4467(5) -0.0245(4) 0.0875(19) Uani d . 1 . . C
  H19 0.3754 0.4771 -0.0258 0.105 Uiso calc R 1 . . H
  C20 0.2676(7) 0.3833(5) 0.0266(3) 0.0809(17) Uani d . 1 . . C
  H20 0.3528 0.3714 0.0600 0.097 Uiso calc R 1 . . H
  O1W 0.0588(6) 0.0765(3) 0.1299(2) 0.0969(14) Uani d . 1 . . O
  O1 -0.0602(8) -0.0609(5) 0.3461(3) 0.143(2) Uani d . 1 . . O
  O2 0.1623(7) 0.0054(6) 0.3175(4) 0.154(3) Uani d . 1 . . O
  O3 -0.0567(8) -0.0071(5) 0.2362(3) 0.148(3) Uani d . 1 . . O
  O4 -0.0477(8) 0.0961(5) 0.3257(5) 0.167(3) Uani d . 1 . . O
  O5 0.2388(6) 0.1301(3) 0.0226(2) 0.0919(13) Uani d . 1 . . O
  O6 0.2926(6) 0.0399(3) -0.0702(3) 0.0971(14) Uani d . 1 . . O
  O7 0.2307(6) 0.1984(4) -0.0851(3) 0.1061(16) Uani d . 1 . . O
  O8 0.0397(5) 0.0935(4) -0.0662(3) 0.1090(17) Uani d . 1 . . O
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 0.0649(5) 0.0800(6) 0.0503(4) -0.0091(4) -0.0051(4) 0.0064(4)
  Cl1 0.0688(8) 0.0875(10) 0.0599(7) -0.0109(7) -0.0005(6) -0.0076(7)
  Cl2 0.0839(11) 0.1146(13) 0.0644(8) 0.0066(9) 0.0005(7) -0.0142(8)
  N1 0.066(3) 0.074(3) 0.062(3) 0.001(2) 0.004(2) 0.004(2)
  N2 0.063(3) 0.084(3) 0.056(2) -0.003(2) -0.004(2) 0.000(2)
  N3 0.058(3) 0.085(3) 0.059(3) -0.013(2) -0.001(2) 0.006(2)
  N4 0.065(3) 0.071(3) 0.058(2) -0.015(2) -0.001(2) 0.003(2)
  C1 0.075(4) 0.095(4) 0.072(4) 0.005(3) 0.007(3) 0.005(3)
  C2 0.089(5) 0.105(5) 0.097(5) 0.022(4) 0.019(4) 0.012(4)
  C3 0.113(6) 0.105(5) 0.077(4) 0.020(5) 0.012(4) -0.012(4)
  C4 0.097(5) 0.094(5) 0.064(3) 0.006(4) 0.002(3) -0.008(3)
  C5 0.078(4) 0.065(3) 0.049(3) -0.006(3) 0.001(2) 0.002(2)
  C6 0.070(3) 0.068(3) 0.047(3) -0.007(3) -0.007(2) 0.001(2)
  C7 0.075(4) 0.101(4) 0.063(3) -0.002(3) -0.007(3) 0.000(3)
  C8 0.078(4) 0.113(5) 0.058(3) 0.002(4) -0.012(3) 0.004(3)
  C9 0.074(4) 0.110(5) 0.082(4) 0.012(4) 0.002(3) 0.007(4)
  C10 0.072(4) 0.115(5) 0.064(3) 0.012(4) -0.004(3) -0.005(3)
  C11 0.072(4) 0.108(5) 0.081(4) -0.026(4) -0.002(3) 0.018(4)
  C12 0.069(4) 0.127(6) 0.087(4) -0.028(4) -0.002(3) 0.006(4)
  C13 0.062(4) 0.123(6) 0.087(5) -0.003(4) -0.011(3) -0.006(4)
  C14 0.070(4) 0.093(4) 0.074(4) 0.000(3) -0.004(3) 0.006(3)
  C15 0.057(3) 0.071(3) 0.056(3) -0.003(2) 0.002(2) -0.002(2)
  C16 0.064(3) 0.066(3) 0.051(3) 0.001(2) 0.003(2) 0.000(2)
  C17 0.084(4) 0.074(4) 0.066(3) 0.001(3) 0.008(3) 0.007(3)
  C18 0.098(5) 0.081(4) 0.080(4) -0.007(4) 0.017(4) 0.017(3)
  C19 0.082(4) 0.087(4) 0.093(5) -0.026(4) 0.012(4) 0.006(4)
  C20 0.071(4) 0.088(4) 0.079(4) -0.022(3) -0.003(3) -0.005(3)
  O1W 0.129(4) 0.086(3) 0.071(3) -0.032(3) -0.002(3) 0.009(2)
  O1 0.144(5) 0.190(6) 0.097(4) 0.024(5) 0.026(4) 0.050(4)
  O2 0.085(4) 0.208(7) 0.169(6) -0.004(4) 0.014(4) -0.078(5)
  O3 0.170(6) 0.205(7) 0.063(3) -0.080(5) -0.006(3) -0.011(4)
  O4 0.139(5) 0.131(5) 0.215(8) 0.031(4) -0.028(5) -0.058(5)
  O5 0.106(3) 0.117(3) 0.048(2) 0.011(3) -0.005(2) -0.012(2)
  O6 0.098(3) 0.096(3) 0.097(3) 0.006(3) 0.016(3) -0.014(3)
  O7 0.124(4) 0.103(4) 0.088(3) -0.014(3) 0.003(3) 0.030(3)
  O8 0.070(3) 0.145(4) 0.110(4) -0.024(3) 0.007(3) -0.041(3)
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 O1W . 2.142(4) yes
  Mn1 N2 . 2.222(5) yes
  Mn1 N4 . 2.223(5) yes
  Mn1 N1 . 2.227(5) yes
  Mn1 N3 . 2.228(5) yes
  Mn1 O5 . 2.289(5) yes
  Cl1 O6 . 1.412(5) ?
  Cl1 O8 . 1.418(5) ?
  Cl1 O5 . 1.433(4) ?
  Cl1 O7 . 1.433(5) ?
  Cl2 O4 . 1.366(7) ?
  Cl2 O2 . 1.378(6) ?
  Cl2 O3 . 1.409(5) ?
  Cl2 O1 . 1.448(7) ?
  N1 C1 . 1.324(8) n
  N1 C5 . 1.346(7) n
  N2 C10 . 1.333(8) n
  N2 C6 . 1.338(7) n
  N3 C11 . 1.330(7) n
  N3 C15 . 1.349(7) n
  N4 C20 . 1.337(7) n
  N4 C16 . 1.353(6) n
  C1 C2 . 1.375(10) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.355(11) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.368(10) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.378(8) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.470(8) ?
  C6 C7 . 1.389(7) ?
  C7 C8 . 1.343(9) ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.362(9) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.374(8) ?
  C9 H9 . 0.9300 ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.380(9) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.351(10) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.367(10) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.366(8) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.474(7) ?
  C16 C17 . 1.380(8) ?
  C17 C18 . 1.356(9) ?
  C17 H17 . 0.9300 ?
  C18 C19 . 1.355(9) ?
  C18 H18 . 0.9300 ?
  C19 C20 . 1.364(9) ?
  C19 H19 . 0.9300 ?
  C20 H20 . 0.9300 ?
_cod_database_code 2008169