#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008470.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_2008470
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  715
_journal_page_last  717
_publ_section_title
;
(2,2'-Bipyridine-N,N')(7-oxabicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylato-
\k^3^O^2,3,7^)manganese(II)--7-oxabicyclo[2.2.1]heptane-2-exo,3-exo-
dicarboxylic acid--water (1/1/1)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Baumeister, Ute'
  'Hartung, Helmut'
  'Kaplonek, Roland'
_chemical_formula_moiety  'C18 H16 Mn1 N2 O5, C8 H10 O5, H2 O'
_chemical_formula_sum  'C26 H28 Mn N2 O11'
_chemical_formula_iupac  '[Mn (C8 H8 O5) (C10 H8 N2)], C8 H10 O5, H2 O'
_chemical_formula_weight  599.44
_chemical_temperature_decomposition_gt  500
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  12.0311(16)
_cell_length_b  24.574(3)
_cell_length_c  8.9357(11)
_cell_angle_alpha  90.00
_cell_angle_beta  99.245(14)
_cell_angle_gamma  90.00
_cell_volume  2607.6(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.527
_diffrn_ambient_temperature  293(2)
_cod_depositor_comments
;
'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value had been
'decomposition > 500 K'. The value 'decomposition > 500 K' was changed 
to '500' - the value should be numeric and without a unit designator.

Adriana Da\<skevi\<c, 2011-06-17
;
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  .93970(3)  .832588(14)  .01113(4)  .02566(10) Uani d . 1 . . Mn
  O1  .78681(15)  .79705(8)  -.08748(19)  .0352(4) Uani d . 1 . . O
  O2  .66344(17)  .75459(8)  -.2569(2)  .0426(5) Uani d . 1 . . O
  O3 1.02393(15)  .77796(7)  -.11797(18)  .0309(4) Uani d . 1 . . O
  O4  .97450(16)  .71108(6)  -.28193(19)  .0339(4) Uani d . 1 . . O
  O5  .90871(14)  .88334(6)  -.23281(18)  .0282(4) Uani d . 1 . . O
  O1a  .55089(18)  .56814(9)  -.9720(3)  .0606(7) Uani d . 1 . . O
  O2a  .37937(16)  .53114(7)  -.9938(2)  .0433(5) Uani d . 1 . . O
  O3a  .5064(2)  .63967(11)  -.5347(3)  .0559(6) Uani d . 1 . . O
  O4a  .4724(2)  .56749(9)  -.6784(3)  .0729(8) Uani d . 1 . . O
  O5a  .24358(16)  .63269(8)  -.8356(2)  .0447(5) Uani d . 1 . . O
  O1w  .53543(19)  .74384(10)  -.5324(3)  .0471(6) Uani d . 1 . . O
  N1  .86669(18)  .90729(8)  .1003(2)  .0309(5) Uani d . 1 . . N
  N2 1.08276(18)  .89068(8)  .0802(2)  .0311(5) Uani d . 1 . . N
  C1  .7459(2)  .78560(9)  -.2231(3)  .0272(5) Uani d . 1 . . C
  C2  .97704(19)  .76077(9)  -.2457(3)  .0242(5) Uani d . 1 . . C
  C3  .92081(19)  .80163(9)  -.3624(2)  .0236(5) Uani d . 1 . . C
  H3  .9263  .7886  -.4646  .028 Uiso calc R 1 . . H
  C4  .79371(19)  .81384(9)  -.3508(3)  .0253(5) Uani d . 1 . . C
  H4  .7463  .8057  -.4480  .030 Uiso calc R 1 . . H
  C5  .7990(2)  .87595(10)  -.3255(3)  .0289(5) Uani d . 1 . . C
  H5  .7367  .8902  -.2788  .035 Uiso calc R 1 . . H
  C6  .8125(2)  .90457(11)  -.4737(3)  .0387(6) Uani d . 1 . . C
  H6a  .7992  .9434  -.4681  .046 Uiso calc R 1 . . H
  H6b  .7622  .8894  -.5592  .046 Uiso calc R 1 . . H
  C7  .9373(2)  .89220(10)  -.4843(3)  .0348(6) Uani d . 1 . . C
  H7a  .9441  .8714  -.5745  .042 Uiso calc R 1 . . H
  H7b  .9812  .9253  -.4835  .042 Uiso calc R 1 . . H
  C8  .9732(2)  .85864(9)  -.3397(3)  .0272(5) Uani d . 1 . . C
  H8 1.0546  .8584  -.3046  .033 Uiso calc R 1 . . H
  C1a  .4425(2)  .57039(11)  -.9716(3)  .0359(6) Uani d . 1 . . C
  C2a  .4732(2)  .61622(12)  -.6679(3)  .0432(7) Uani d . 1 . . C
  C3a  .4319(2)  .65471(10)  -.7982(3)  .0311(5) Uani d . 1 . . C
  H3a  .4856  .6845  -.8015  .037 Uiso calc R 1 . . H
  C4a  .4013(2)  .62778(10)  -.9566(3)  .0310(5) Uani d . 1 . . C
  H4a  .4318  .6506 -1.0304  .037 Uiso calc R 1 . . H
  C5a  .2723(2)  .63340(11)  -.9858(3)  .0407(7) Uani d . 1 . . C
  H5a  .2340  .6053 -1.0528  .049 Uiso calc R 1 . . H
  C6a  .2422(3)  .69142(13) -1.0394(4)  .0528(8) Uani d . 1 . . C
  H6c  .1623  .6953 -1.0763  .063 Uiso calc R 1 . . H
  H6d  .2845  .7028 -1.1177  .063 Uiso calc R 1 . . H
  C7a  .2783(3)  .72317(11)  -.8900(4)  .0455(7) Uani d . 1 . . C
  H7c  .3399  .7479  -.8979  .055 Uiso calc R 1 . . H
  H7d  .2158  .7435  -.8614  .055 Uiso calc R 1 . . H
  C8a  .3153(2)  .67714(11)  -.7780(3)  .0384(6) Uani d . 1 . . C
  H8a  .3101  .6866  -.6728  .046 Uiso calc R 1 . . H
  C9  .7570(2)  .91364(12)  .1059(3)  .0419(6) Uani d . 1 . . C
  H9  .7081  .8853  .0719  .050 Uiso calc R 1 . . H
  C10  .7131(3)  .96006(14)  .1593(4)  .0517(8) Uani d . 1 . . C
  H10  .6362  .9631  .1606  .062 Uiso calc R 1 . . H
  C11  .7846(3) 1.00189(13)  .2108(3)  .0526(9) Uani d . 1 . . C
  H11  .7570 1.0336  .2484  .063 Uiso calc R 1 . . H
  C12  .8979(3)  .99621(11)  .2058(3)  .0429(7) Uani d . 1 . . C
  H12  .9477 1.0241  .2405  .051 Uiso calc R 1 . . H
  C13  .9376(2)  .94843(10)  .1486(3)  .0314(5) Uani d . 1 . . C
  C14 1.0574(2)  .93918(9)  .1374(3)  .0305(5) Uani d . 1 . . C
  C15 1.1418(3)  .97777(12)  .1795(3)  .0444(7) Uani d . 1 . . C
  H15 1.1236 1.0114  .2169  .053 Uiso calc R 1 . . H
  C16 1.2515(3)  .96632(13)  .1661(3)  .0516(8) Uani d . 1 . . C
  H16 1.3079  .9919  .1947  .062 Uiso calc R 1 . . H
  C17 1.2768(3)  .91685(14)  .1101(4)  .0519(8) Uani d . 1 . . C
  H17 1.3504  .9080  .1003  .062 Uiso calc R 1 . . H
  C18 1.1899(2)  .88029(12)  .0682(3)  .0413(6) Uani d . 1 . . C
  H18 1.2071  .8467  .0297  .050 Uiso calc R 1 . . H
  H1Oa  .567(4)  .5375(19)  -.995(5)  .106(17) Uiso d . 1 . . H
  H3Oa  .518(4)  .6741(17)  -.539(5)  .086(15) Uiso d . 1 . . H
  H1w  .575(3)  .7485(14)  -.599(4)  .055(11) Uiso d . 1 . . H
  H2w  .576(3)  .7449(16)  -.462(5)  .069(14) 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  .0345(2)  .01947(16)  .02208(17)  -.00061(15)  .00170(13)  -.00203(14)
  O1  .0378(10)  .0441(10)  .0231(8)  -.0114(8)  .0029(7)  .0022(7)
  O2  .0425(11)  .0508(12)  .0350(10)  -.0222(9)  .0083(8)  -.0064(9)
  O3  .0392(10)  .0264(8)  .0248(8)  .0072(7)  -.0015(7)  -.0041(7)
  O4  .0524(12)  .0209(8)  .0264(9)  .0051(8)  .0004(8)  -.0018(7)
  O5  .0355(9)  .0220(8)  .0263(8)  -.0010(7)  .0032(7)  -.0018(6)
  O1a  .0335(11)  .0347(12)  .116(2)  -.0003(9)  .0208(12)  -.0153(13)
  O2a  .0321(10)  .0300(10)  .0666(13)  .0006(8)  .0041(9)  -.0107(9)
  O3a  .0625(15)  .0573(15)  .0417(12)  -.0102(12)  -.0105(10)  .0027(11)
  O4a  .108(2)  .0357(12)  .0647(16)  -.0028(13)  -.0184(15)  .0115(11)
  O5a  .0317(10)  .0390(11)  .0654(14)  -.0011(8)  .0137(9)  .0030(10)
  O1w  .0364(12)  .0639(15)  .0412(13)  -.0052(10)  .0067(11)  -.0168(11)
  N1  .0399(12)  .0256(10)  .0269(10)  .0031(9)  .0046(9)  .0001(8)
  N2  .0374(12)  .0247(10)  .0312(11)  -.0012(9)  .0052(9)  -.0010(8)
  C1  .0275(12)  .0256(11)  .0282(11)  .0017(9)  .0034(9)  -.0001(9)
  C2  .0256(12)  .0241(11)  .0233(11)  .0035(9)  .0057(9)  -.0009(9)
  C3  .0303(12)  .0239(11)  .0173(10)  .0021(9)  .0054(9)  -.0005(8)
  C4  .0277(12)  .0263(11)  .0209(10)  -.0007(9)  .0008(9)  .0013(9)
  C5  .0304(13)  .0274(12)  .0282(12)  .0062(10)  .0026(10)  .0039(9)
  C6  .0490(17)  .0301(13)  .0346(14)  .0047(12)  -.0003(12)  .0090(11)
  C7  .0484(16)  .0282(12)  .0291(12)  -.0013(12)  .0098(11)  .0052(10)
  C8  .0275(12)  .0261(12)  .0292(12)  -.0025(10)  .0079(10)  .0022(9)
  C1a  .0303(13)  .0315(13)  .0457(15)  .0048(11)  .0053(11)  -.0039(11)
  C2a  .0431(16)  .0408(16)  .0423(16)  -.0060(13)  -.0032(13)  .0050(13)
  C3a  .0302(13)  .0260(12)  .0368(13)  -.0031(10)  .0044(10)  .0001(10)
  C4a  .0304(13)  .0264(12)  .0362(13)  .0020(10)  .0057(10)  .0017(10)
  C5a  .0356(14)  .0330(14)  .0505(17)  .0069(12)  -.0026(12)  -.0085(12)
  C6a  .056(2)  .0465(17)  .0529(18)  .0222(15)  -.0019(15)  .0057(15)
  C7a  .0491(18)  .0308(14)  .0578(18)  .0109(13)  .0126(14)  .0000(13)
  C8a  .0407(15)  .0378(15)  .0385(14)  .0034(12)  .0117(12)  -.0031(11)
  C9  .0415(16)  .0445(16)  .0398(15)  .0060(13)  .0066(12)  .0001(12)
  C10  .0510(19)  .057(2)  .0492(18)  .0187(16)  .0150(15)  .0056(15)
  C11  .080(2)  .0401(16)  .0414(17)  .0274(17)  .0200(16)  .0014(13)
  C12  .066(2)  .0263(13)  .0361(14)  .0060(13)  .0074(13)  -.0043(11)
  C13  .0492(15)  .0240(11)  .0202(11)  .0027(11)  .0031(10)  .0002(9)
  C14  .0444(14)  .0225(11)  .0227(11)  -.0040(10)  -.0007(10)  .0024(9)
  C15  .062(2)  .0322(14)  .0353(14)  -.0126(13)  -.0019(13)  -.0039(12)
  C16  .056(2)  .0523(19)  .0430(17)  -.0207(16)  -.0041(14)  .0047(14)
  C17  .0382(17)  .068(2)  .0487(18)  -.0072(15)  .0047(14)  .0068(16)
  C18  .0417(16)  .0410(15)  .0418(15)  .0045(13)  .0088(12)  -.0001(12)
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 . 2.0980(18) yes
  Mn1 O4 4_576 2.1208(17) yes
  Mn1 O3 . 2.1297(17) yes
  Mn1 N1 . 2.236(2) yes
  Mn1 N2 . 2.245(2) yes
  Mn1 O5 . 2.4868(16) yes
  O1 C1 . 1.264(3) yes
  O2 C1 . 1.249(3) yes
  O3 C2 . 1.262(3) yes
  O4 C2 . 1.262(3) yes
  O4 Mn1 4_575 2.1208(17) ?
  O5 C5 . 1.452(3) ?
  O5 C8 . 1.456(3) ?
  O1a C1a . 1.306(3) yes
  O2a C1a . 1.224(3) yes
  O3a C2a . 1.325(4) yes
  O4a C2a . 1.201(4) yes
  O5a C8a . 1.435(3) ?
  O5a C5a . 1.439(4) ?
  N1 C9 . 1.338(3) ?
  N1 C13 . 1.348(3) ?
  N2 C18 . 1.336(3) ?
  N2 C14 . 1.351(3) ?
  C1 C4 . 1.525(3) ?
  C2 C3 . 1.525(3) ?
  C3 C8 . 1.536(3) ?
  C3 C4 . 1.578(3) ?
  C4 C5 . 1.543(3) ?
  C5 C6 . 1.531(3) ?
  C6 C7 . 1.549(4) ?
  C7 C8 . 1.535(3) ?
  C1a C4a . 1.508(3) ?
  C2a C3a . 1.520(4) ?
  C3a C8a . 1.544(4) ?
  C3a C4a . 1.552(3) ?
  C4a C5a . 1.539(4) ?
  C5a C6a . 1.529(4) ?
  C6a C7a . 1.547(4) ?
  C7a C8a . 1.529(4) ?
  C9 C10 . 1.375(4) ?
  C10 C11 . 1.371(5) ?
  C11 C12 . 1.379(5) ?
  C12 C13 . 1.395(3) ?
  C13 C14 . 1.478(4) ?
  C14 C15 . 1.396(4) ?
  C15 C16 . 1.374(5) ?
  C16 C17 . 1.367(5) ?
  C17 C18 . 1.383(4) ?
_cod_database_code 2008470