#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200509.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_2200509
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m344
_journal_page_last  m345
_publ_section_title
;
trans-Diaquatetrakis(4,4'-methylenediphenylamine-N)cadmium(II) dinitrate
dihydrate
;
loop_
_publ_author_name
  'Wang, Ruihu'
  'Hong, Maochun'
  'Weng, Jiabao'
  'Cao, Rong'
  'Liang, Yucang'
  'Zhao, Yingjun'
_chemical_name_common  'C26 H32 Cd0.50 N5 O5'
_chemical_formula_moiety  'C52 H60 Cd N8 O2 2+, 2NO3 1-, 2H2 O'
_chemical_formula_sum  'C52 H64 Cd N10 O10'
_chemical_formula_iupac  '[Cd (C13 H14 N2)4 (H2 O)2] (N O3)2, 2H2O'
_chemical_formula_weight  1101.53
_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  9.3189(2)
_cell_length_b  11.6565(3)
_cell_length_c  12.05900(10)
_cell_angle_alpha  80.8450(10)
_cell_angle_beta  86.6380(10)
_cell_angle_gamma  89.0510(10)
_cell_volume  1290.97(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.417
_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
  Cd  .0000 1.0000 -1.0000  .04167(16) Uani d S 1 . . Cd
  N1  -.1200(4) 1.0018(3) -1.1675(3)  .0483(8) Uani d . 1 . . N
  H1A  -.0616  .9688 -1.2157  .058 Uiso calc R 1 . . H
  H1B  -.1982  .9566 -1.1512  .058 Uiso calc R 1 . . H
  N2  -.3687(4) 1.4780(3) -1.8633(3)  .0691(11) Uani d . 1 . . N
  H2A  -.3470 1.5406 -1.9088  .083 Uiso calc R 1 . . H
  H2B  -.4035 1.4198 -1.8884  .083 Uiso calc R 1 . . H
  N3  -.2305(3) 1.0432(3)  -.9152(3)  .0498(8) Uani d . 1 . . N
  H3A  -.2478 1.1196  -.9357  .060 Uiso calc R 1 . . H
  H3C  -.2973 1.0048  -.9456  .060 Uiso calc R 1 . . H
  N4  -.0190(5)  .5567(4)  -.1891(3)  .0826(13) Uani d . 1 . . N
  H4A  .0643  .5362  -.2139  .099 Uiso calc R 1 . . H
  H4B  -.0561  .5214  -.1261  .099 Uiso calc R 1 . . H
  N11  .4370(4)  .2080(3)  .0127(3)  .0472(8) Uani d . 1 . . N
  O1  -.0595(4)  .8070(3)  -.9609(3)  .0680(9) Uani d D 1 . . O
  HOA  -.154(3)  .782(4)  -.964(4)  .091(17) Uiso d D 1 . . H
  HOB  .003(4)  .748(3)  -.977(4)  .072(15) Uiso d D 1 . . H
  O11  .5437(3)  .2591(3)  .0373(3)  .0685(9) Uani d . 1 . . O
  O12  .3452(3)  .2646(3)  -.0461(2)  .0648(8) Uani d . 1 . . O
  O13  .4202(4)  .1032(3)  .0446(3)  .0665(8) Uani d . 1 . . O
  O101  -.1389(6)  .3519(4)  .0065(6)  .1286(19) Uani d D 1 . . O
  H02  -.236(4)  .376(8)  .017(8)  .21(4) Uiso d D 1 . . H
  H01  -.083(4)  .401(3)  .031(3)  .039(11) Uiso d D 1 . . H
  C1  -.1652(4) 1.1132(3) -1.2244(3)  .0413(8) Uani d . 1 . . C
  C2  -.3022(4) 1.1539(4) -1.2066(3)  .0482(9) Uani d . 1 . . C
  H2D  -.3684 1.1080 -1.1592  .058 Uiso calc R 1 . . H
  C3  -.3420(4) 1.2635(4) -1.2592(3)  .0525(10) Uani d . 1 . . C
  H3B  -.4350 1.2902 -1.2459  .063 Uiso calc R 1 . . H
  C4  -.2483(4) 1.3335(3) -1.3303(3)  .0463(9) Uani d . 1 . . C
  C5  -.2930(5) 1.4507(3) -1.3919(3)  .0577(11) Uani d . 1 . . C
  H5B  -.3847 1.4725 -1.3586  .069 Uiso calc R 1 . . H
  H5C  -.2230 1.5079 -1.3809  .069 Uiso calc R 1 . . H
  C6  -.3067(4) 1.4549(3) -1.5161(3)  .0445(9) Uani d . 1 . . C
  C7  -.3587(4) 1.3630(3) -1.5607(4)  .0508(10) Uani d . 1 . . C
  H7B  -.3803 1.2940 -1.5129  .061 Uiso calc R 1 . . H
  C8  -.3797(4) 1.3698(3) -1.6735(4)  .0535(10) Uani d . 1 . . C
  H8C  -.4158 1.3060 -1.6999  .064 Uiso calc R 1 . . H
  C9  -.3477(4) 1.4707(3) -1.7488(3)  .0497(10) Uani d . 1 . . C
  C10  -.2919(5) 1.5628(3) -1.7058(4)  .0542(10) Uani d . 1 . . C
  H10A  -.2674 1.6309 -1.7540  .065 Uiso calc R 1 . . H
  C11  -.2724(4) 1.5546(3) -1.5920(3)  .0510(10) Uani d . 1 . . C
  H11A  -.2350 1.6178 -1.5654  .061 Uiso calc R 1 . . H
  C12  -.1107(5) 1.2918(4) -1.3469(3)  .0581(11) Uani d . 1 . . C
  H12A  -.0448 1.3377 -1.3945  .070 Uiso calc R 1 . . H
  C13  -.0684(4) 1.1833(4) -1.2946(3)  .0572(11) Uani d . 1 . . C
  H13A  .0253 1.1575 -1.3065  .069 Uiso calc R 1 . . H
  C14  -.2535(4) 1.0169(3)  -.7946(3)  .0417(9) Uani d . 1 . . C
  C15  -.3160(4)  .9136(3)  -.7447(3)  .0451(9) Uani d . 1 . . C
  H15A  -.3449  .8610  -.7893  .054 Uiso calc R 1 . . H
  C16  -.3360(4)  .8876(4)  -.6295(3)  .0470(9) Uani d . 1 . . C
  H16A  -.3783  .8175  -.5975  .056 Uiso calc R 1 . . H
  C17  -.2943(4)  .9639(4)  -.5603(3)  .0474(9) Uani d . 1 . . C
  C18  -.3232(5)  .9370(4)  -.4336(3)  .0626(12) Uani d . 1 . . C
  H18A  -.3003 1.0054  -.4018  .075 Uiso calc R 1 . . H
  H18B  -.4252  .9228  -.4180  .075 Uiso calc R 1 . . H
  C19  -.2418(4)  .8349(4)  -.3737(3)  .0483(10) Uani d . 1 . . C
  C20  -.2991(5)  .7752(4)  -.2711(3)  .0529(10) Uani d . 1 . . C
  H20A  -.3882  .7978  -.2426  .064 Uiso calc R 1 . . H
  C21  -.2268(5)  .6840(4)  -.2113(4)  .0618(12) Uani d . 1 . . C
  H21A  -.2677  .6464  -.1433  .074 Uiso calc R 1 . . H
  C22  -.0941(5)  .6472(4)  -.2509(3)  .0560(11) Uani d . 1 . . C
  C23  -.0366(4)  .7052(4)  -.3523(3)  .0572(11) Uani d . 1 . . C
  H23A  .0521  .6821  -.3810  .069 Uiso calc R 1 . . H
  C24  -.1098(4)  .7971(4)  -.4113(3)  .0544(10) Uani d . 1 . . C
  H24A  -.0682  .8349  -.4790  .065 Uiso calc R 1 . . H
  C25  -.2316(5) 1.0660(4)  -.6112(4)  .0547(11) Uani d . 1 . . C
  H25A  -.2022 1.1184  -.5666  .066 Uiso calc R 1 . . H
  C26  -.2106(5) 1.0933(4)  -.7269(4)  .0530(10) Uani d . 1 . . C
  H26A  -.1677 1.1631  -.7589  .064 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
  Cd  .0408(3)  .0429(3)  .0404(2)  -.00008(16)  -.00823(16)  -.00149(16)
  N1  .047(2)  .0497(19)  .0485(18)  .0075(15)  -.0138(15)  -.0061(15)
  N2  .086(3)  .058(2)  .065(2)  -.002(2)  -.020(2)  -.0080(19)
  N3  .045(2)  .057(2)  .0465(18)  .0061(15)  -.0084(15)  -.0038(15)
  N4  .087(3)  .081(3)  .073(3)  .020(2)  .005(2)  .003(2)
  N11  .048(2)  .052(2)  .0418(17)  -.0018(16)  .0006(15)  -.0100(15)
  O1  .055(2)  .0457(18)  .103(2)  -.0043(15)  -.0125(18)  -.0062(17)
  O11  .059(2)  .075(2)  .076(2)  -.0205(17)  -.0060(16)  -.0218(17)
  O12  .063(2)  .064(2)  .0632(18)  .0031(16)  -.0136(16)  .0041(15)
  O13  .077(2)  .0418(18)  .080(2)  -.0035(15)  -.0131(17)  -.0045(15)
  O101  .089(4)  .089(3)  .207(6)  .004(3)  .039(4)  -.039(3)
  C1  .042(2)  .049(2)  .0353(18)  .0070(17)  -.0134(16)  -.0085(16)
  C2  .035(2)  .058(3)  .047(2)  -.0034(18)  .0003(17)  .0037(18)
  C3  .036(2)  .062(3)  .057(2)  .0107(19)  .0034(18)  -.003(2)
  C4  .045(2)  .050(2)  .043(2)  .0067(18)  -.0050(17)  -.0041(17)
  C5  .068(3)  .045(2)  .058(2)  .010(2)  -.001(2)  -.0030(19)
  C6  .036(2)  .037(2)  .058(2)  .0046(16)  -.0044(17)  -.0019(17)
  C7  .045(2)  .036(2)  .068(3)  -.0001(17)  -.005(2)  .0033(18)
  C8  .047(2)  .040(2)  .075(3)  .0000(18)  -.012(2)  -.009(2)
  C9  .047(2)  .044(2)  .059(2)  .0062(18)  -.0114(19)  -.0082(19)
  C10  .057(3)  .040(2)  .062(3)  -.0031(19)  -.007(2)  .0050(19)
  C11  .052(3)  .035(2)  .066(3)  -.0027(17)  -.007(2)  -.0063(18)
  C12  .046(3)  .070(3)  .052(2)  -.001(2)  .0054(19)  .010(2)
  C13  .035(2)  .080(3)  .051(2)  .014(2)  .0034(18)  .005(2)
  C14  .033(2)  .046(2)  .046(2)  .0084(16)  -.0046(16)  -.0100(17)
  C15  .036(2)  .052(2)  .050(2)  -.0041(17)  -.0046(17)  -.0184(18)
  C16  .041(2)  .050(2)  .050(2)  -.0033(18)  .0000(17)  -.0092(18)
  C17  .038(2)  .061(3)  .045(2)  .0112(18)  -.0038(17)  -.0160(19)
  C18  .061(3)  .083(3)  .046(2)  .021(2)  .001(2)  -.018(2)
  C19  .039(2)  .070(3)  .040(2)  -.0021(19)  -.0022(17)  -.0210(19)
  C20  .044(2)  .072(3)  .047(2)  -.007(2)  .0060(18)  -.024(2)
  C21  .068(3)  .067(3)  .050(2)  -.009(2)  .013(2)  -.014(2)
  C22  .059(3)  .058(3)  .053(2)  -.004(2)  -.004(2)  -.016(2)
  C23  .038(2)  .075(3)  .059(3)  -.003(2)  .0044(19)  -.013(2)
  C24  .039(2)  .072(3)  .050(2)  .000(2)  .0032(18)  -.007(2)
  C25  .052(3)  .054(3)  .064(3)  .006(2)  -.008(2)  -.030(2)
  C26  .050(3)  .044(2)  .065(3)  -.0022(19)  -.004(2)  -.0084(19)
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
  Cd O1 2_573 2.295(3) ?
  Cd O1 . 2.295(3) yes
  Cd N1 . 2.363(3) yes
  Cd N1 2_573 2.363(3) ?
  Cd N3 . 2.405(3) yes
  Cd N3 2_573 2.405(3) ?
  N1 C1 . 1.438(5) ?
  N1 H1A .  .9000 ?
  N1 H1B .  .9000 ?
  N2 C9 . 1.395(5) ?
  N2 H2A .  .8600 ?
  N2 H2B .  .8600 ?
  N3 C14 . 1.442(4) ?
  N3 H3A .  .9000 ?
  N3 H3C .  .9000 ?
  N4 C22 . 1.394(6) ?
  N4 H4A .  .8600 ?
  N4 H4B .  .8600 ?
  N11 O13 . 1.231(4) ?
  N11 O11 . 1.242(4) ?
  N11 O12 . 1.254(4) ?
  O1 O101 2_564 2.691(6) ?
  O1 O12 2_564 2.796(5) ?
  O1 HOA .  .94(2) ?
  O1 HOB .  .935(19) ?
  O101 N4 2_565 3.054(8) ?
  O101 N2 1_547 3.074(6) ?
  O101 H02 .  .95(2) ?
  O101 H01 .  .875(18) ?
  C1 C2 . 1.372(5) ?
  C1 C13 . 1.383(5) ?
  C2 C3 . 1.388(5) ?
  C2 H2D .  .9300 ?
  C3 C4 . 1.369(5) ?
  C3 H3B .  .9300 ?
  C4 C12 . 1.378(6) ?
  C4 C5 . 1.513(5) ?
  C5 C6 . 1.504(5) ?
  C5 H5B .  .9700 ?
  C5 H5C .  .9700 ?
  C6 C7 . 1.381(5) ?
  C6 C11 . 1.388(5) ?
  C7 C8 . 1.375(6) ?
  C7 H7B .  .9300 ?
  C8 C9 . 1.391(5) ?
  C8 H8C .  .9300 ?
  C9 C10 . 1.385(6) ?
  C10 C11 . 1.384(6) ?
  C10 H10A .  .9300 ?
  C11 H11A .  .9300 ?
  C12 C13 . 1.382(6) ?
  C12 H12A .  .9300 ?
  C13 H13A .  .9300 ?
  C14 C26 . 1.378(5) ?
  C14 C15 . 1.380(5) ?
  C15 C16 . 1.375(5) ?
  C15 H15A .  .9300 ?
  C16 C17 . 1.387(5) ?
  C16 H16A .  .9300 ?
  C17 C25 . 1.372(6) ?
  C17 C18 . 1.519(5) ?
  C18 C19 . 1.508(6) ?
  C18 H18A .  .9700 ?
  C18 H18B .  .9700 ?
  C19 C24 . 1.376(6) ?
  C19 C20 . 1.400(5) ?
  C20 C21 . 1.376(6) ?
  C20 H20A .  .9300 ?
  C21 C22 . 1.385(6) ?
  C21 H21A .  .9300 ?
  C22 C23 . 1.382(6) ?
  C23 C24 . 1.382(6) ?
  C23 H23A .  .9300 ?
  C24 H24A .  .9300 ?
  C25 C26 . 1.383(6) ?
  C25 H25A .  .9300 ?
  C26 H26A .  .9300 ?