#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014359.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_2014359
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  m70
_journal_page_last  m73
_publ_section_title
;
Cadmium nitrate coordination polymers with substituted
pyridazino[4,5-<i>d</i>]pyridazines
;
loop_
_publ_author_name
  'Domasevitch, Konstantin V.'
  'Solntsev, Pavlo V.'
  'Sieler, Joachim'
_chemical_formula_moiety  'C16 H20 Cd N6 O6 , C H Cl3'
_chemical_formula_sum  'C17 H21 Cd Cl3 N6 O6'
_chemical_formula_iupac  '[Cd (N O3)2 (C12 H12 N4)] , C H Cl3'
_chemical_formula_weight  624.15
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  12.2570(12)
_cell_length_b  12.5085(11)
_cell_length_c  15.8471(14)
_cell_angle_alpha  90.00
_cell_angle_beta  102.687(2)
_cell_angle_gamma  90.00
_cell_volume  2370.3(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  223(2)
_exptl_crystal_density_diffrn  1.749
_diffrn_ambient_temperature  223(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
  Cd1 0.617147(11) 0.245492(10) 0.314046(8) 0.02334(6) Uani d . 1 . . Cd
  O1 0.78544(17) 0.14100(16) 0.31820(15) 0.0609(5) Uani d . 1 . . O
  O2 0.79300(15) 0.31157(15) 0.31705(14) 0.0541(5) Uani d . 1 . . O
  O3 0.94516(16) 0.2186(2) 0.32920(15) 0.0746(7) Uani d . 1 . . O
  O4 0.52995(18) 0.33058(14) 0.18542(10) 0.0515(5) Uani d . 1 . . O
  O5 0.5455(2) 0.16176(15) 0.17805(11) 0.0607(6) Uani d . 1 . . O
  O6 0.47635(17) 0.25102(13) 0.06161(10) 0.0454(4) Uani d . 1 . . O
  N1 0.55571(13) 0.37252(13) 0.39847(10) 0.0246(3) Uani d . 1 . . N
  N2 0.55714(13) 0.60995(13) 0.63385(10) 0.0259(3) Uani d . 1 . . N
  N3 0.34128(14) -0.10920(13) 0.52729(10) 0.0273(3) Uani d . 1 . . N
  N4 0.57061(13) 0.12034(13) 0.40202(10) 0.0254(3) Uani d . 1 . . N
  N5 0.84418(16) 0.22297(19) 0.32131(12) 0.0413(5) Uani d . 1 . . N
  N6 0.51607(15) 0.24771(13) 0.13927(11) 0.0303(4) Uani d . 1 . . N
  C1 0.55577(15) 0.48943(14) 0.51646(11) 0.0224(3) Uani d . 1 . . C
  C2 0.61033(15) 0.41647(15) 0.47098(12) 0.0243(4) Uani d . 1 . . C
  C3 0.73074(16) 0.38999(17) 0.50792(14) 0.0320(4) Uani d . 1 . . C
  H3A 0.7663 0.3702 0.4619 0.038 Uiso d R 1 . . H
  H3B 0.7347 0.3299 0.5462 0.038 Uiso d R 1 . . H
  C4 0.79402(16) 0.48500(17) 0.55837(13) 0.0301(4) Uani d . 1 . . C
  C5 0.73251(16) 0.52066(17) 0.62878(12) 0.0287(4) Uani d . 1 . . C
  H5A 0.7674 0.5843 0.6561 0.034 Uiso d R 1 . . H
  H5B 0.7398 0.4659 0.6721 0.034 Uiso d R 1 . . H
  C6 0.61067(15) 0.54288(15) 0.59334(11) 0.0233(3) Uani d . 1 . . C
  C7 0.91183(18) 0.4470(2) 0.60193(17) 0.0468(6) Uani d . 1 . . C
  H7A 0.9478 0.4166 0.5595 0.070 Uiso d R 1 . . H
  H7B 0.9071 0.3943 0.6450 0.070 Uiso d R 1 . . H
  H7C 0.9552 0.5061 0.6299 0.070 Uiso d R 1 . . H
  C8 0.8016(2) 0.5774(2) 0.49697(15) 0.0408(5) Uani d . 1 . . C
  H8A 0.7279 0.6003 0.4687 0.061 Uiso d R 1 . . H
  H8B 0.8421 0.5548 0.4547 0.061 Uiso d R 1 . . H
  H8C 0.8417 0.6357 0.5291 0.061 Uiso d R 1 . . H
  C9 0.45689(15) 0.00535(15) 0.46400(11) 0.0230(3) Uani d . 1 . . C
  C10 0.35404(15) -0.04789(15) 0.46286(12) 0.0250(4) Uani d . 1 . . C
  C11 0.25895(17) -0.03449(17) 0.38570(13) 0.0307(4) Uani d . 1 . . C
  H11A 0.1896 -0.0360 0.4045 0.037 Uiso d R 1 . . H
  H11B 0.2589 -0.0934 0.3468 0.037 Uiso d R 1 . . H
  C12 0.26635(16) 0.07163(16) 0.33704(12) 0.0279(4) Uani d . 1 . . C
  C13 0.38291(16) 0.08173(16) 0.31594(12) 0.0282(4) Uani d . 1 . . C
  H13A 0.3889 0.1500 0.2896 0.034 Uiso d R 1 . . H
  H13B 0.3912 0.0273 0.2751 0.034 Uiso d R 1 . . H
  C14 0.47503(16) 0.07063(14) 0.39536(11) 0.0236(4) Uani d . 1 . . C
  C15 0.17769(19) 0.07073(19) 0.25234(14) 0.0397(5) Uani d . 1 . . C
  H15A 0.1822 0.1360 0.2214 0.060 Uiso d R 1 . . H
  H15B 0.1045 0.0643 0.2644 0.060 Uiso d R 1 . . H
  H15C 0.1895 0.0110 0.2174 0.060 Uiso d R 1 . . H
  C16 0.24593(19) 0.16734(18) 0.39150(15) 0.0377(5) Uani d . 1 . . C
  H16A 0.2604 0.2326 0.3640 0.056 Uiso d R 1 . . H
  H16B 0.2954 0.1641 0.4475 0.056 Uiso d R 1 . . H
  H16C 0.1696 0.1659 0.3974 0.056 Uiso d R 1 . . H
  C17 0.9000(2) -0.0960(2) 0.37863(16) 0.0463(6) Uani d . 1 . . C
  H17A 0.9052 -0.0195 0.3777 0.056 Uiso d R 1 . . H
  Cl1 0.97537(8) -0.14221(8) 0.47974(5) 0.0721(2) Uani d . 1 . . Cl
  Cl2 0.96080(6) -0.14790(6) 0.29642(4) 0.05471(17) Uani d . 1 . . Cl
  Cl3 0.75834(6) -0.13170(7) 0.36125(5) 0.06374(19) Uani d . 1 . . Cl
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
  Cd1 0.02752(8) 0.02425(8) 0.01994(8) 0.00113(5) 0.00887(5) 0.00110(5)
  O1 0.0534(11) 0.0489(11) 0.0872(15) 0.0083(9) 0.0303(11) 0.0043(10)
  O2 0.0414(10) 0.0480(11) 0.0771(13) -0.0022(8) 0.0219(9) 0.0064(10)
  O3 0.0296(9) 0.127(2) 0.0707(14) 0.0156(11) 0.0184(9) 0.0237(14)
  O4 0.0848(14) 0.0347(9) 0.0290(8) 0.0023(9) -0.0004(8) -0.0015(7)
  O5 0.1085(17) 0.0371(9) 0.0308(8) 0.0205(10) 0.0031(9) 0.0020(7)
  O6 0.0580(11) 0.0512(11) 0.0225(7) 0.0031(8) -0.0012(7) 0.0015(6)
  N1 0.0244(7) 0.0265(8) 0.0234(7) 0.0008(6) 0.0063(6) -0.0027(6)
  N2 0.0242(8) 0.0299(8) 0.0230(7) 0.0001(6) 0.0038(6) -0.0032(6)
  N3 0.0260(8) 0.0302(8) 0.0252(8) -0.0028(6) 0.0043(6) 0.0025(6)
  N4 0.0273(8) 0.0265(8) 0.0223(7) 0.0001(6) 0.0058(6) 0.0032(6)
  N5 0.0316(10) 0.0634(13) 0.0317(9) 0.0069(9) 0.0127(8) 0.0092(9)
  N6 0.0324(9) 0.0356(9) 0.0235(8) 0.0027(7) 0.0074(7) 0.0013(7)
  C1 0.0230(9) 0.0239(8) 0.0202(8) 0.0004(7) 0.0042(7) 0.0000(7)
  C2 0.0248(9) 0.0246(8) 0.0240(8) 0.0005(7) 0.0062(7) -0.0018(7)
  C3 0.0258(9) 0.0343(10) 0.0338(10) 0.0067(8) 0.0022(8) -0.0074(8)
  C4 0.0216(9) 0.0379(11) 0.0296(9) 0.0020(8) 0.0034(7) -0.0055(8)
  C5 0.0241(9) 0.0349(10) 0.0248(9) 0.0019(8) 0.0003(7) -0.0036(8)
  C6 0.0238(8) 0.0257(9) 0.0201(8) -0.0012(7) 0.0042(7) -0.0008(7)
  C7 0.0249(10) 0.0644(16) 0.0465(13) 0.0082(10) -0.0024(9) -0.0141(12)
  C8 0.0368(12) 0.0481(13) 0.0407(12) -0.0056(10) 0.0157(10) -0.0012(10)
  C9 0.0245(8) 0.0228(8) 0.0207(8) -0.0002(7) 0.0031(7) 0.0008(7)
  C10 0.0251(9) 0.0253(9) 0.0236(8) -0.0018(7) 0.0033(7) 0.0007(7)
  C11 0.0270(9) 0.0329(10) 0.0288(9) -0.0053(8) -0.0011(8) 0.0031(8)
  C12 0.0270(9) 0.0277(9) 0.0255(9) 0.0001(7) -0.0022(7) 0.0019(7)
  C13 0.0306(10) 0.0308(10) 0.0217(9) 0.0008(8) 0.0026(7) 0.0039(7)
  C14 0.0269(9) 0.0237(8) 0.0202(8) 0.0016(7) 0.0052(7) 0.0006(7)
  C15 0.0383(12) 0.0413(12) 0.0318(11) -0.0006(9) -0.0091(9) 0.0043(9)
  C16 0.0340(11) 0.0379(11) 0.0388(11) 0.0062(9) 0.0031(9) -0.0040(9)
  C17 0.0482(14) 0.0458(13) 0.0429(13) -0.0040(11) 0.0059(11) 0.0021(11)
  Cl1 0.0784(5) 0.0897(6) 0.0425(4) -0.0018(4) 0.0011(3) 0.0090(4)
  Cl2 0.0457(3) 0.0738(5) 0.0444(3) -0.0008(3) 0.0092(3) 0.0036(3)
  Cl3 0.0494(4) 0.0773(5) 0.0670(5) -0.0063(3) 0.0184(3) -0.0036(4)
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
  Cd1 N4 . 2.2515(15) y
  Cd1 O2 . 2.2991(18) y
  Cd1 N1 . 2.3074(15) y
  Cd1 O4 . 2.3394(16) y
  Cd1 O5 . 2.3836(18) y
  Cd1 O1 . 2.4307(19) y
  O1 N5 . 1.248(3) y
  O2 N5 . 1.268(3) y
  O3 N5 . 1.218(3) y
  O4 N6 . 1.258(2) y
  O5 N6 . 1.252(2) y
  O6 N6 . 1.221(2) y
  N1 C2 . 1.316(2) y
  N1 N2 3_666 1.383(2) y
  N2 C6 . 1.316(2) y
  N2 N1 3_666 1.383(2) n
  N3 C10 . 1.314(2) y
  N3 N4 3_656 1.382(2) y
  N4 C14 . 1.310(2) y
  N4 N3 3_656 1.382(2) n
  C1 C1 3_666 1.378(3) y
  C1 C2 . 1.418(2) y
  C1 C6 . 1.423(2) y
  C2 C3 . 1.500(3) n
  C3 C4 . 1.543(3) n
  C3 H3A . 0.9599 n
  C3 H3B . 0.9600 n
  C4 C8 . 1.527(3) n
  C4 C7 . 1.533(3) n
  C4 C5 . 1.543(3) n
  C5 C6 . 1.502(2) n
  C5 H5A . 0.9600 n
  C5 H5B . 0.9598 n
  C7 H7A . 0.9599 n
  C7 H7B . 0.9600 n
  C7 H7C . 0.9600 n
  C8 H8A . 0.9599 n
  C8 H8B . 0.9600 n
  C8 H8C . 0.9600 n
  C9 C9 3_656 1.381(3) y
  C9 C14 . 1.416(2) y
  C9 C10 . 1.422(3) y
  C10 C11 . 1.502(3) n
  C11 C12 . 1.548(3) n
  C11 H11A . 0.9600 n
  C11 H11B . 0.9599 n
  C12 C16 . 1.528(3) n
  C12 C15 . 1.530(3) n
  C12 C13 . 1.542(3) n
  C13 C14 . 1.501(3) n
  C13 H13A . 0.9600 n
  C13 H13B . 0.9600 n
  C15 H15A . 0.9600 n
  C15 H15B . 0.9601 n
  C15 H15C . 0.9600 n
  C16 H16A . 0.9600 n
  C16 H16B . 0.9599 n
  C16 H16C . 0.9600 n
  C17 Cl3 . 1.755(3) y
  C17 Cl2 . 1.760(3) y
  C17 Cl1 . 1.762(3) y
  C17 H17A . 0.9600 y