#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012626.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_2012626
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m207
_journal_page_last  m209
_publ_section_title
;
(2,2'-Bipyridine\K^2^N,N')(dichromato-\kO)copper(II)
;
loop_
_publ_author_name
  'Maggard, Paul A.'
  'Kopf, Amy L.'
  'Stern, Charlotte L.'
  'Poeppelmeier, Kenneth R.'
_chemical_formula_moiety  'C20 H16 Cr2 Cu1 N4 O7'
_chemical_formula_sum            'C20 H16 Cr2 Cu N4 O7'
_[local]_cod_chemical_formula_sum_orig 'C20 H16 Cr2 Cu1 N4 O7'
_chemical_formula_iupac  '[Cu (C10 H8 N2)2 (Cr2 O7)]'
_chemical_formula_weight  591.907
_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  7.7958(11)
_cell_length_b  9.9319(14)
_cell_length_c  14.849(2)
_cell_angle_alpha  74.673(2)
_cell_angle_beta  81.960(2)
_cell_angle_gamma  79.617(2)
_cell_volume  1085.5(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.811
_exptl_crystal_density_meas  1.840(3)
_diffrn_ambient_temperature  153(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
  Cu 0.03393(4) 0.37189(3) 0.739826(19) 0.02157(10) Uani d . 1 . . Cu
  Cr1 -0.39668(5) 0.27925(4) 0.76763(3) 0.01993(11) Uani d . 1 . . Cr
  Cr2 -0.25412(6) -0.03790(4) 0.73794(3) 0.02643(12) Uani d . 1 . . Cr
  N1 -0.0723(3) 0.4270(2) 0.85717(14) 0.0220(4) Uani d . 1 . . N
  N2 0.1283(3) 0.1927(2) 0.83570(14) 0.0210(4) Uani d . 1 . . N
  N3 0.1163(3) 0.3188(2) 0.62001(14) 0.0230(4) Uani d . 1 . . N
  N4 0.1358(3) 0.5488(2) 0.66879(14) 0.0217(4) Uani d . 1 . . N
  O1 -0.4659(3) 0.3287(2) 0.86307(15) 0.0372(5) Uani d . 1 . . O
  O2 -0.2188(2) 0.3457(2) 0.71715(12) 0.0258(4) Uani d . 1 . . O
  O3 -0.5431(3) 0.3272(2) 0.69445(15) 0.0403(5) Uani d . 1 . . O
  O4 -0.3504(3) 0.09246(19) 0.80063(13) 0.0294(4) Uani d . 1 . . O
  O5 -0.3799(3) -0.1574(2) 0.75802(15) 0.0415(5) Uani d . 1 . . O
  O6 -0.2244(3) 0.0326(2) 0.62719(14) 0.0425(5) Uani d . 1 . . O
  O7 -0.0658(3) -0.1068(3) 0.77798(16) 0.0477(6) Uani d . 1 . . O
  C1 -0.1923(3) 0.5424(3) 0.86063(19) 0.0259(5) Uani d . 1 . . C
  H1 -0.2164 0.6090 0.8050 0.039 Uiso calc R 1 . . H
  C2 -0.2805(3) 0.5648(3) 0.9442(2) 0.0287(6) Uani d . 1 . . C
  H2 -0.3622 0.6454 0.9448 0.043 Uiso calc R 1 . . H
  C3 -0.2452(3) 0.4653(3) 1.02677(19) 0.0281(6) Uani d . 1 . . C
  H3 -0.3025 0.4787 1.0837 0.042 Uiso calc R 1 . . H
  C4 -0.1237(3) 0.3454(3) 1.02414(18) 0.0252(5) Uani d . 1 . . C
  H4 -0.0992 0.2772 1.0790 0.038 Uiso calc R 1 . . H
  C5 -0.0392(3) 0.3290(3) 0.93786(17) 0.0208(5) Uani d . 1 . . C
  C6 0.0874(3) 0.2025(3) 0.92594(17) 0.0209(5) Uani d . 1 . . C
  C7 0.1591(4) 0.1005(3) 1.00012(18) 0.0275(5) Uani d . 1 . . C
  H7 0.1307 0.1097 1.0614 0.041 Uiso calc R 1 . . H
  C8 0.2740(3) -0.0157(3) 0.98151(19) 0.0293(6) Uani d . 1 . . C
  H8 0.3240 -0.0848 1.0301 0.044 Uiso calc R 1 . . H
  C9 0.3125(3) -0.0269(3) 0.89005(19) 0.0276(5) Uani d . 1 . . C
  H9 0.3866 -0.1049 0.8762 0.041 Uiso calc R 1 . . H
  C10 0.2391(3) 0.0798(3) 0.81918(18) 0.0250(5) Uani d . 1 . . C
  H10 0.2678 0.0729 0.7575 0.037 Uiso calc R 1 . . H
  C11 0.0930(3) 0.1991(3) 0.60100(19) 0.0282(5) Uani d . 1 . . C
  H11 0.0382 0.1335 0.6475 0.042 Uiso calc R 1 . . H
  C12 0.1479(4) 0.1695(3) 0.5143(2) 0.0311(6) Uani d . 1 . . C
  H12 0.1306 0.0856 0.5028 0.047 Uiso calc R 1 . . H
  C13 0.2294(4) 0.2683(3) 0.44541(19) 0.0331(6) Uani d . 1 . . C
  H13 0.2692 0.2506 0.3870 0.050 Uiso calc R 1 . . H
  C14 0.2509(4) 0.3933(3) 0.46399(18) 0.0290(6) Uani d . 1 . . C
  H14 0.3031 0.4611 0.4179 0.043 Uiso calc R 1 . . H
  C15 0.1938(3) 0.4163(3) 0.55237(17) 0.0228(5) Uani d . 1 . . C
  C16 0.2105(3) 0.5442(3) 0.58097(17) 0.0232(5) Uani d . 1 . . C
  C17 0.2971(3) 0.6519(3) 0.52504(19) 0.0301(6) Uani d . 1 . . C
  H17 0.3437 0.6490 0.4643 0.045 Uiso calc R 1 . . H
  C18 0.3133(4) 0.7642(3) 0.5611(2) 0.0336(6) Uani d . 1 . . C
  H18 0.3720 0.8368 0.5248 0.050 Uiso calc R 1 . . H
  C19 0.2418(4) 0.7672(3) 0.6511(2) 0.0349(6) Uani d . 1 . . C
  H19 0.2530 0.8406 0.6768 0.052 Uiso calc R 1 . . H
  C20 0.1522(4) 0.6575(3) 0.70253(19) 0.0290(6) Uani d . 1 . . C
  H20 0.1018 0.6600 0.7628 0.044 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
  Cu 0.02684(18) 0.02115(17) 0.01666(16) -0.00319(12) 0.00047(11) -0.00616(12)
  Cr1 0.0198(2) 0.0185(2) 0.0202(2) -0.00031(15) -0.00126(14) -0.00448(15)
  Cr2 0.0345(2) 0.0222(2) 0.0213(2) -0.00266(17) 0.00296(17) -0.00712(17)
  N1 0.0248(10) 0.0217(10) 0.0208(10) -0.0043(8) -0.0011(8) -0.0074(8)
  N2 0.0208(10) 0.0204(10) 0.0220(10) -0.0040(8) -0.0017(8) -0.0049(8)
  N3 0.0211(10) 0.0284(11) 0.0207(10) -0.0031(8) -0.0018(8) -0.0087(9)
  N4 0.0233(10) 0.0206(10) 0.0190(10) 0.0007(8) -0.0027(8) -0.0032(8)
  O1 0.0487(13) 0.0288(10) 0.0328(11) -0.0057(9) 0.0123(9) -0.0139(9)
  O2 0.0230(9) 0.0303(10) 0.0242(9) -0.0070(7) -0.0001(7) -0.0062(7)
  O3 0.0289(10) 0.0440(13) 0.0439(12) -0.0045(9) -0.0167(9) 0.0023(10)
  O4 0.0419(11) 0.0202(9) 0.0259(9) -0.0017(8) -0.0023(8) -0.0080(7)
  O5 0.0561(14) 0.0291(11) 0.0417(13) -0.0141(10) 0.0107(10) -0.0156(10)
  O6 0.0697(16) 0.0363(12) 0.0231(10) -0.0161(11) 0.0002(10) -0.0072(9)
  O7 0.0408(13) 0.0617(16) 0.0390(12) 0.0147(11) -0.0050(10) -0.0236(11)
  C1 0.0284(13) 0.0231(12) 0.0264(13) -0.0005(10) -0.0041(10) -0.0079(10)
  C2 0.0265(13) 0.0263(13) 0.0371(15) -0.0021(10) -0.0001(10) -0.0169(11)
  C3 0.0287(13) 0.0311(14) 0.0279(13) -0.0077(11) 0.0041(10) -0.0147(11)
  C4 0.0279(13) 0.0290(13) 0.0211(12) -0.0086(10) 0.0012(9) -0.0091(10)
  C5 0.0211(11) 0.0225(12) 0.0208(11) -0.0054(9) -0.0019(9) -0.0072(9)
  C6 0.0213(11) 0.0217(12) 0.0204(11) -0.0055(9) -0.0004(9) -0.0057(9)
  C7 0.0289(13) 0.0310(14) 0.0212(12) -0.0045(11) -0.0017(10) -0.0042(10)
  C8 0.0284(13) 0.0259(13) 0.0287(14) -0.0016(11) -0.0050(10) 0.0012(11)
  C9 0.0254(13) 0.0213(12) 0.0326(14) -0.0013(10) 0.0019(10) -0.0046(10)
  C10 0.0253(12) 0.0252(13) 0.0239(12) -0.0030(10) 0.0018(9) -0.0079(10)
  C11 0.0262(13) 0.0333(14) 0.0282(13) -0.0062(11) -0.0014(10) -0.0121(11)
  C12 0.0285(14) 0.0367(15) 0.0329(14) 0.0002(11) -0.0058(11) -0.0188(12)
  C13 0.0303(14) 0.0459(17) 0.0232(13) 0.0070(12) -0.0067(10) -0.0150(12)
  C14 0.0275(13) 0.0366(15) 0.0180(12) 0.0037(11) -0.0019(9) -0.0043(10)
  C15 0.0187(11) 0.0288(13) 0.0190(11) 0.0018(9) -0.0050(9) -0.0046(10)
  C16 0.0218(11) 0.0231(12) 0.0205(12) 0.0027(9) -0.0038(9) -0.0013(9)
  C17 0.0261(13) 0.0307(14) 0.0259(13) 0.0002(11) -0.0002(10) 0.0019(11)
  C18 0.0308(14) 0.0244(13) 0.0389(16) -0.0048(11) -0.0003(12) 0.0026(12)
  C19 0.0384(16) 0.0219(13) 0.0431(17) -0.0049(11) -0.0002(12) -0.0073(12)
  C20 0.0352(14) 0.0234(13) 0.0272(13) -0.0029(11) 0.0005(10) -0.0069(10)
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
  Cu N3 . 1.977(2) yes
  Cu N1 . 1.990(2) yes
  Cu N4 . 2.030(2) yes
  Cu N2 . 2.054(2) yes
  Cu O2 . 2.1161(18) yes
  Cr1 O3 . 1.609(2) yes
  Cr1 O1 . 1.612(2) yes
  Cr1 O2 . 1.6429(18) yes
  Cr1 O4 . 1.7720(19) yes
  Cr2 O6 . 1.610(2) yes
  Cr2 O5 . 1.615(2) yes
  Cr2 O7 . 1.626(2) yes
  Cr2 O4 . 1.7880(18) yes
  N1 C1 . 1.349(3) no
  N1 C5 . 1.353(3) no
  N2 C10 . 1.341(3) no
  N2 C6 . 1.358(3) no
  N3 C11 . 1.340(3) no
  N3 C15 . 1.356(3) no
  N4 C20 . 1.336(3) no
  N4 C16 . 1.361(3) no
  O4 Cr2 . 1.7880(18) no
  C1 C2 . 1.384(4) no
  C1 H1 . 0.9300 no
  C2 C3 . 1.382(4) no
  C2 H2 . 0.9300 no
  C3 C4 . 1.387(4) no
  C3 H3 . 0.9300 no
  C4 C5 . 1.392(3) no
  C4 H4 . 0.9300 no
  C5 C6 . 1.485(3) no
  C6 C7 . 1.390(4) no
  C7 C8 . 1.391(4) no
  C7 H7 . 0.9300 no
  C8 C9 . 1.379(4) no
  C8 H8 . 0.9300 no
  C9 C10 . 1.386(4) no
  C9 H9 . 0.9300 no
  C10 H10 . 0.9300 no
  C11 C12 . 1.388(4) no
  C11 H11 . 0.9300 no
  C12 C13 . 1.388(4) no
  C12 H12 . 0.9300 no
  C13 C14 . 1.384(4) no
  C13 H13 . 0.9300 no
  C14 C15 . 1.390(3) no
  C14 H14 . 0.9300 no
  C15 C16 . 1.474(4) no
  C16 C17 . 1.386(4) no
  C17 C18 . 1.390(4) no
  C17 H17 . 0.9300 no
  C18 C19 . 1.380(4) no
  C18 H18 . 0.9300 no
  C19 C20 . 1.394(4) no
  C19 H19 . 0.9300 no
  C20 H20 . 0.9300 no
_cod_database_code 2012626