data_2012752
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m330
_journal_page_last  m333
_publ_section_title
;
New structures in the bipyridine--copper(II) nitrate--methanol system
[(bpy)~2~Cu(NO~3~)](NO~3~)(CH~3~OH)
and [(bpy)~2~Cu(NO~3~)](NO~3~)
;
loop_
_publ_author_name
  'Zavalij, Peter Y.'
  'Burton, Benjamin L.'
  'Jones Jr, Wayne E.'
_chemical_name_common  II
_chemical_formula_moiety  'C20 H16 Cu N5 O3 1+, N1 O3 1-'
_chemical_formula_sum  'C20 H16 Cu N6 O6'
_chemical_formula_iupac  '[Cu (N O3) (C10 H8 N2)2] (N O3)'
_chemical_formula_weight  499.93
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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  12.347(3)
_cell_length_b  26.540(6)
_cell_length_c  7.1648(16)
_cell_angle_alpha  90.00
_cell_angle_beta  119.129(4)
_cell_angle_gamma  90.00
_cell_volume  2051.0(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.619
_diffrn_ambient_temperature  295(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
  Cu1 0.5000 0.87294(3) 0.2500 0.0599(4) Uani d S 1 . . Cu
  N1A 0.3827(4) 0.92935(14) 0.1088(7) 0.0461(10) Uani d . 1 . . N
  C1A 0.2654(5) 0.9258(2) -0.0477(9) 0.0578(15) Uani d . 1 . . C
  H1A 0.2310 0.8939 -0.0917 0.069 Uiso calc R 1 . . H
  C2A 0.1923(5) 0.9678(2) -0.1478(10) 0.0661(16) Uani d . 1 . . C
  H2A 0.1105 0.9641 -0.2554 0.079 Uiso calc R 1 . . H
  C3A 0.2438(7) 1.0146(2) -0.0837(11) 0.0689(17) Uani d . 1 . . C
  H3A 0.1965 1.0432 -0.1461 0.083 Uiso calc R 1 . . H
  C4A 0.3646(6) 1.01917(19) 0.0720(10) 0.0606(16) Uani d . 1 . . C
  H4A 0.3999 1.0510 0.1145 0.073 Uiso calc R 1 . . H
  C5A 0.4357(4) 0.97592(17) 0.1679(8) 0.0454(12) Uani d . 1 . . C
  N1B 0.6099(3) 0.81709(14) 0.2653(6) 0.0431(10) Uani d . 1 . . N
  C1B 0.7172(5) 0.8205(2) 0.2593(8) 0.0507(13) Uani d . 1 . . C
  H1B 0.7507 0.8523 0.2664 0.061 Uiso calc R 1 . . H
  C2B 0.7795(5) 0.7791(2) 0.2431(8) 0.0558(14) Uani d . 1 . . C
  H2B 0.8545 0.7827 0.2433 0.067 Uiso calc R 1 . . H
  C3B 0.7272(5) 0.7321(2) 0.2265(8) 0.0561(15) Uani d . 1 . . C
  H3B 0.7671 0.7034 0.2157 0.067 Uiso calc R 1 . . H
  C4B 0.6170(5) 0.72795(18) 0.2259(7) 0.0508(13) Uani d . 1 . . C
  H4B 0.5806 0.6965 0.2113 0.061 Uiso calc R 1 . . H
  C5B 0.5585(4) 0.77104(16) 0.2472(7) 0.0398(11) Uani d . 1 . . C
  N11 0.5000 0.8452(2) 0.7500 0.0464(14) Uani d S 1 . . N
  O11 0.5000 0.79903(18) 0.7500 0.0608(14) Uani d S 1 . . O
  O12 0.4504(4) 0.86910(14) 0.8399(6) 0.0697(11) Uani d . 1 . . O
  N21 -0.0133(13) 0.8848(7) 0.162(3) 0.188(5) Uani d PD 0.50 . . N
  O21 -0.1257(10) 0.8732(5) 0.060(2) 0.119(4) Uani d PD 0.50 . . O
  O22 0.0374(14) 0.8857(9) 0.357(2) 0.188(5) Uani d PD 0.50 . . O
  O23 0.0404(11) 0.8941(5) 0.059(3) 0.180(7) Uani d PD 0.50 . . O
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
  Cu1 0.0474(6) 0.0286(5) 0.1049(9) 0.000 0.0380(6) 0.000
  N1A 0.052(3) 0.034(2) 0.065(3) 0.0029(19) 0.038(2) 0.000(2)
  C1A 0.057(4) 0.050(3) 0.080(4) 0.008(3) 0.044(3) 0.001(3)
  C2A 0.053(4) 0.087(4) 0.068(4) 0.020(3) 0.037(3) 0.021(4)
  C3A 0.090(5) 0.057(4) 0.085(5) 0.029(4) 0.062(4) 0.023(3)
  C4A 0.093(5) 0.036(3) 0.083(4) 0.009(3) 0.067(4) 0.010(3)
  C5A 0.066(3) 0.036(3) 0.056(3) 0.006(2) 0.047(3) 0.004(2)
  N1B 0.045(2) 0.039(2) 0.048(3) 0.0039(18) 0.025(2) 0.0044(19)
  C1B 0.051(3) 0.057(3) 0.050(3) 0.005(3) 0.029(3) 0.005(3)
  C2B 0.052(3) 0.076(4) 0.044(3) 0.017(3) 0.026(3) 0.004(3)
  C3B 0.065(4) 0.057(4) 0.046(3) 0.025(3) 0.028(3) 0.004(3)
  C4B 0.074(4) 0.034(3) 0.044(3) 0.010(3) 0.028(3) 0.002(2)
  C5B 0.048(3) 0.037(3) 0.034(3) 0.003(2) 0.020(2) 0.002(2)
  N11 0.048(4) 0.040(4) 0.050(4) 0.000 0.024(3) 0.000
  O11 0.070(4) 0.039(3) 0.081(4) 0.000 0.043(3) 0.000
  O12 0.097(3) 0.056(2) 0.088(3) 0.028(2) 0.070(3) 0.016(2)
  N21 0.111(13) 0.166(9) 0.205(13) -0.03(2) 0.013(11) 0.01(3)
  O21 0.076(7) 0.104(8) 0.187(13) -0.027(7) 0.071(8) -0.027(9)
  O22 0.111(13) 0.166(9) 0.205(13) -0.03(2) 0.013(11) 0.01(3)
  O23 0.077(8) 0.143(12) 0.31(2) 0.011(7) 0.085(10) 0.083(13)
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
  Cu1 N1B 2_655 1.977(4) yes
  Cu1 N1B . 1.977(4) yes
  Cu1 N1A 2_655 1.984(4) yes
  Cu1 N1A . 1.984(4) yes
  Cu1 O12 1_554 2.696(4) yes
  Cu1 O12 2_656 2.696(4) yes
  N1A C1A . 1.336(7) ?
  N1A C5A . 1.366(6) ?
  C1A C2A . 1.393(7) ?
  C1A H1A . 0.9300 ?
  C2A C3A . 1.370(8) ?
  C2A H2A . 0.9300 ?
  C3A C4A . 1.365(8) ?
  C3A H3A . 0.9300 ?
  C4A C5A . 1.405(7) ?
  C4A H4A . 0.9300 ?
  C5A C5A 2_655 1.444(10) ?
  N1B C1B . 1.349(6) ?
  N1B C5B . 1.354(6) ?
  C1B C2B . 1.377(7) ?
  C1B H1B . 0.9300 ?
  C2B C3B . 1.384(8) ?
  C2B H2B . 0.9300 ?
  C3B C4B . 1.364(7) ?
  C3B H3B . 0.9300 ?
  C4B C5B . 1.400(6) ?
  C4B H4B . 0.9300 ?
  C5B C5B 2_655 1.465(9) ?
  N11 O11 . 1.226(7) ?
  N11 O12 2_656 1.255(4) ?
  N11 O12 . 1.255(4) ?
  N21 O22 . 1.225(8) ?
  N21 O23 . 1.233(9) ?
  N21 O21 . 1.252(9) ?
  Cu1 Cu1 1_556 7.1648(16) yes
  Cu1 Cu1 1_554 7.1648(16) ?
  Cu1 Cu1 5_675 7.637(2) yes
  Cu1 Cu1 5_676 7.637(2) ?