#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012165.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_2012165
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  911
_journal_page_last  913
_publ_section_title
;
Mixed-valence manganese(III)-manganese(IV) bis(\m-oxo)complex,
[(cyclam)MnO]~2~(ClO~4~)~2~(NO~3~)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Lu, Ying-Hong'
  'Fun, Hoong-Kun'
  'Chantrapromma, Suchada'
  'Razak, Ibrahim Abdul'
  'Shen, Zhen'
  'Zuo, Jing-Lin'
  'You, Xiao-Zeng'
_chemical_formula_moiety  'C20 H48 Mn2 N8 O2 3+ , 2Cl O4 - , N O3 -'
_chemical_formula_sum  'C20 H48 Cl2 Mn2 N9 O13'
_chemical_formula_iupac  '[Mn2 O2 (C10 H24 N4 )2 ](ClO4 )2(NO3 )'
_chemical_formula_weight  803.45
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  19.9616(4)
_cell_length_b  13.8047(4)
_cell_length_c  12.1531(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.5080(10)
_cell_angle_gamma  90.00
_cell_volume  3348.80(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.594
_diffrn_ambient_temperature  293(2)
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  .189880(18)  .22114(2)  .54249(3)  .02750(15) Uani d . 1 . . Mn
  Cl1  .13098(5)  -.32042(7)  .60477(7)  .0610(3) Uani d . 1 . . Cl
  O1  .25052(10)  .17943(12)  .44098(15)  .0353(4) Uani d . 1 . . O
  O2  .1745(2)  -.3858(3)  .5522(4)  .1151(15) Uani d . 1 . . O
  O3  .0783(3)  -.3726(3)  .6643(4)  .1291(17) Uani d . 1 . . O
  O4  .0985(2)  -.2570(4)  .5316(3)  .1083(13) Uani d . 1 . . O
  O5  .16517(19)  -.2648(2)  .6878(3)  .0834(9) Uani d . 1 . . O
  O6  .0258(3)  .0677(5)  .6761(5)  .181(3) Uani d . 1 . . O
  O7  .0000  .1880(7)  .7500  .209(5) Uani d S 1 . . O
  N1  .12741(13)  .10071(17)  .5098(2)  .0428(5) Uani d . 1 . . N
  H1N1  .0958  .0997  .5645  .051 Uiso d R 1 . . H
  N2  .22631(13)  .1378(2)  .6836(3)  .0515(6) Uani d . 1 . . N
  H1N2  .2623  .1727  .7073  .062 Uiso d R 1 . . H
  N3  .12711(12)  .27825(16)  .6671(2)  .0372(5) Uani d . 1 . . N
  H1N3  .0885  .2415  .6774  .045 Uiso d R 1 . . H
  N4  .11726(14)  .28913(19)  .4270(2)  .0459(6) Uani d . 1 . . N
  H1N4  .1400  .2868  .3617  .055 Uiso d R 1 . . H
  N5  .0000  .1047(3)  .7500  .0468(8) Uani d S 1 . . N
  C1  .1615(2)  .0048(2)  .5111(3)  .0621(10) Uani d . 1 . . C
  H1A  .2001  .0075  .4632  .075 Uiso calc R 1 . . H
  H1B  .1311  -.0438  .4820  .075 Uiso calc R 1 . . H
  C2  .1842(3)  -.0251(3)  .6245(4)  .0787(13) Uani d . 1 . . C
  H2A  .1465  -.0203  .6739  .094 Uiso calc R 1 . . H
  H2B  .1977  -.0926  .6222  .094 Uiso calc R 1 . . H
  C3  .2409(3)  .0331(3)  .6710(6)  .0955(17) Uani d . 1 . . C
  H3A  .2530  .0068  .7425  .115 Uiso calc R 1 . . H
  H3B  .2793  .0258  .6235  .115 Uiso calc R 1 . . H
  C4  .18229(18)  .1583(3)  .7791(3)  .0542(8) Uani d . 1 . . C
  H4A  .2063  .1461  .8474  .065 Uiso calc R 1 . . H
  H4B  .1432  .1166  .7765  .065 Uiso calc R 1 . . H
  C5  .16138(18)  .2623(3)  .7731(2)  .0516(8) Uani d . 1 . . C
  H5A  .1314  .2773  .8332  .062 Uiso calc R 1 . . H
  H5B  .2003  .3040  .7791  .062 Uiso calc R 1 . . H
  C6  .10758(17)  .3812(2)  .6551(3)  .0517(8) Uani d . 1 . . C
  H6A  .1475  .4198  .6435  .062 Uiso calc R 1 . . H
  H6B  .0871  .4029  .7229  .062 Uiso calc R 1 . . H
  C7  .05933(19)  .3977(3)  .5610(3)  .0611(9) Uani d . 1 . . C
  H7A  .0226  .3520  .5671  .073 Uiso calc R 1 . . H
  H7B  .0408  .4624  .5673  .073 Uiso calc R 1 . . H
  C8  .0900(3)  .3871(3)  .4497(4)  .0741(12) Uani d . 1 . . C
  H8A  .0564  .4023  .3942  .089 Uiso calc R 1 . . H
  H8B  .1259  .4340  .4428  .089 Uiso calc R 1 . . H
  C9  .06320(17)  .2175(3)  .4059(3)  .0570(9) Uani d . 1 . . C
  H9A  .0412  .2312  .3362  .068 Uiso calc R 1 . . H
  H9B  .0300  .2209  .4636  .068 Uiso calc R 1 . . H
  C10  .09397(18)  .1185(3)  .4034(3)  .0585(9) Uani d . 1 . . C
  H10A  .0596  .0701  .3905  .070 Uiso calc R 1 . . H
  H10B  .1262  .1145  .3443  .070 Uiso calc R 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  .0311(2)  .0274(2)  .0241(2)  .00018(13)  .00365(14)  -.00031(12)
  Cl1  .0706(6)  .0650(5)  .0471(5)  -.0029(4)  -.0096(4)  -.0052(4)
  O1  .0455(10)  .0300(8)  .0305(9)  .0002(7)  .0051(8)  -.0048(7)
  O2  .105(3)  .118(3)  .122(3)  .022(2)  -.005(2)  -.050(3)
  O3  .158(4)  .111(3)  .119(3)  -.053(3)  .037(3)  -.010(3)
  O4  .094(3)  .167(4)  .064(2)  .032(3)  -.0111(19)  .019(2)
  O5  .100(2)  .079(2)  .071(2)  -.0031(17)  -.0210(18)  -.0056(15)
  O6  .135(4)  .266(7)  .145(4)  -.097(5)  .100(4)  -.102(5)
  O7  .072(4)  .126(6)  .431(18)  .000  .059(7)  .000
  N1  .0480(13)  .0393(12)  .0415(13)  -.0120(10)  .0130(10)  -.0095(10)
  N2  .0401(13)  .0494(14)  .0651(18)  .0004(11)  .0018(12)  .0016(12)
  N3  .0351(11)  .0426(12)  .0342(12)  .0011(9)  .0059(9)  -.0061(9)
  N4  .0423(13)  .0575(15)  .0381(13)  -.0016(11)  .0060(10)  .0007(11)
  N5  .0282(16)  .057(2)  .056(2)  .000  .0168(15)  .000
  C1  .075(2)  .0346(15)  .077(2)  -.0119(15)  .028(2)  -.0136(15)
  C2  .100(3)  .0345(16)  .102(3)  -.0002(19)  .011(3)  .0141(18)
  C3  .081(3)  .058(2)  .147(5)  .027(2)  -.021(3)  .000(3)
  C4  .0532(18)  .071(2)  .0388(16)  -.0067(16)  .0022(13)  .0216(15)
  C5  .0561(18)  .073(2)  .0263(13)  -.0011(16)  .0069(13)  -.0059(13)
  C6  .0516(17)  .0452(16)  .0584(19)  .0084(13)  .0060(15)  -.0147(14)
  C7  .0547(19)  .0537(18)  .075(2)  .0235(16)  .0002(17)  -.0033(17)
  C8  .098(3)  .058(2)  .066(2)  .017(2)  .004(2)  .0180(18)
  C9  .0379(16)  .085(3)  .0476(18)  -.0066(15)  -.0090(14)  -.0048(16)
  C10  .058(2)  .069(2)  .0478(18)  -.0215(17)  -.0015(15)  -.0198(16)
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 7_556 1.8263(19) yes
  Mn1 O1 . 1.8291(18) yes
  Mn1 N1 . 2.114(2) yes
  Mn1 N3 . 2.125(2) yes
  Mn1 N2 . 2.185(3) yes
  Mn1 N4 . 2.217(3) yes
  Mn1 Mn1 7_556 2.7398(7) yes
  Cl1 O4 . 1.403(4) ?
  Cl1 O2 . 1.410(4) ?
  Cl1 O5 . 1.436(3) ?
  Cl1 O3 . 1.469(4) ?
  O1 Mn1 7_556 1.8263(18) no
  O6 N5 . 1.158(5) ?
  O7 N5 . 1.150(9) ?
  N1 C10 . 1.471(4) ?
  N1 C1 . 1.489(4) ?
  N1 H1N1 .  .9213 ?
  N2 C3 . 1.482(5) ?
  N2 C4 . 1.488(4) ?
  N2 H1N2 .  .9095 ?
  N3 C5 . 1.471(4) ?
  N3 C6 . 1.480(4) ?
  N3 H1N3 .  .9311 ?
  N4 C8 . 1.484(5) ?
  N4 C9 . 1.485(4) ?
  N4 H1N4 .  .9182 ?
  N5 O6 2_556 1.158(5) ?
  C1 C2 . 1.505(6) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.494(7) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C4 C5 . 1.497(5) ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 H5A .  .9700 ?
  C5 H5B .  .9700 ?
  C6 C7 . 1.506(5) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 C8 . 1.497(6) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 C10 . 1.498(6) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?