#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013034.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_2013034
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m542
_journal_page_last  m544
_publ_section_title
;
Acetonitrile[2,6-bis(pyrazol-1-yl)pyridine](isonicotinamide)copper(II)--
tetrafluoroborate--acetonitrile (1/2/2)
;
loop_
_publ_author_name
  'Baum, Gerhard'
  'Blake, Alexander J.'
  'Fenske, Dieter'
  'Hubberstey, Peter'
  'Julio, Carine'
  'Withersby, Matthew A.'
_chemical_formula_moiety  'C19 H18 Cu N8 O 2+, 2B F4 1-, 2C2 H3 N'
_chemical_formula_sum  'C23 H24 B2 Cu F8 N10 O'
_chemical_formula_iupac
  '[Cu (C2 H3 N) (C11 H9 N5) (C6 H6 N2 O)] (B F4)2, 2C2 H3 N'
_chemical_formula_weight  693.68
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  8.1790(16)
_cell_length_b  22.747(5)
_cell_length_c  31.752(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  5907(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.560
_diffrn_ambient_temperature  193(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 0.52637(6) 0.308975(16) 0.103332(14) 0.02755(15) Uani d . 1 . . Cu
  N1 0.4945(4) 0.39363(12) 0.10617(9) 0.0261(6) Uani d . 1 . . N
  C2 0.6115(5) 0.42767(14) 0.12180(11) 0.0285(7) Uani d . 1 . . C
  C3 0.5956(5) 0.48748(15) 0.12475(12) 0.0351(8) Uani d . 1 . . C
  H3 0.6795 0.5113 0.1364 0.042 Uiso calc R 1 . . H
  C4 0.4513(5) 0.51138(15) 0.10985(14) 0.0383(9) Uani d . 1 . . C
  H4 0.4363 0.5527 0.1113 0.046 Uiso calc R 1 . . H
  C5 0.3278(5) 0.47697(15) 0.09290(13) 0.0370(9) Uani d . 1 . . C
  H5 0.2285 0.4934 0.0828 0.044 Uiso calc R 1 . . H
  C6 0.3583(5) 0.41722(13) 0.09158(11) 0.0261(7) Uani d . 1 . . C
  N61 0.2532(4) 0.37461(11) 0.07436(9) 0.0270(6) Uani d . 1 . . N
  N62 0.3070(4) 0.31766(11) 0.07441(10) 0.0304(7) Uani d . 1 . . N
  C63 0.1926(5) 0.28783(15) 0.05390(13) 0.0345(8) Uani d . 1 . . C
  H63 0.1958 0.2467 0.0489 0.041 Uiso calc R 1 . . H
  C64 0.0666(5) 0.32513(16) 0.04063(13) 0.0358(8) Uani d . 1 . . C
  H64 -0.0287 0.3144 0.0254 0.043 Uiso calc R 1 . . H
  C65 0.1085(5) 0.37984(15) 0.05404(12) 0.0316(7) Uani d . 1 . . C
  H65 0.0479 0.4150 0.0499 0.038 Uiso calc R 1 . . H
  N21 0.7485(4) 0.39461(11) 0.13394(9) 0.0294(6) Uani d . 1 . . N
  N22 0.7431(4) 0.33528(12) 0.12769(9) 0.0299(6) Uani d . 1 . . N
  C23 0.8842(5) 0.31541(15) 0.14199(12) 0.0353(8) Uani d . 1 . . C
  H23 0.9161 0.2753 0.1417 0.042 Uiso calc R 1 . . H
  C24 0.9804(6) 0.36112(18) 0.15765(14) 0.0406(9) Uani d . 1 . . C
  H24 1.0862 0.3580 0.1698 0.049 Uiso calc R 1 . . H
  C25 0.8912(6) 0.41119(16) 0.15190(13) 0.0380(9) Uani d . 1 . . C
  H25 0.9231 0.4501 0.1591 0.046 Uiso calc R 1 . . H
  N11 0.5693(4) 0.22559(11) 0.09176(10) 0.0285(6) Uani d . 1 . . N
  C12 0.7079(5) 0.20804(13) 0.07385(12) 0.0311(8) Uani d . 1 . . C
  H12 0.7908 0.2365 0.0688 0.037 Uiso calc R 1 . . H
  C13 0.7373(5) 0.15040(14) 0.06217(12) 0.0329(8) Uani d . 1 . . C
  H13 0.8380 0.1394 0.0495 0.040 Uiso calc R 1 . . H
  C14 0.6156(5) 0.10920(13) 0.06944(11) 0.0276(7) Uani d . 1 . . C
  C15 0.4735(5) 0.12711(14) 0.08878(12) 0.0312(7) Uani d . 1 . . C
  H15 0.3896 0.0994 0.0947 0.037 Uiso calc R 1 . . H
  C16 0.4535(5) 0.18550(14) 0.09951(12) 0.0308(7) Uani d . 1 . . C
  H16 0.3549 0.1975 0.1127 0.037 Uiso calc R 1 . . H
  C17 0.6301(5) 0.04512(13) 0.05692(12) 0.0311(8) Uani d . 1 . . C
  O17 0.5367(4) 0.00906(11) 0.07204(10) 0.0437(7) Uani d . 1 . . O
  N17 0.7451(5) 0.03136(12) 0.02906(11) 0.0390(8) Uani d . 1 . . N
  H17A 0.7566 -0.0053 0.0207 0.047 Uiso calc R 1 . . H
  H17B 0.8098 0.0589 0.0190 0.047 Uiso calc R 1 . . H
  B1 0.1475(5) 0.12611(15) -0.00064(12) 0.0314(8) Uani d D 1 . . B
  F11A 0.0250(6) 0.0869(2) -0.01047(14) 0.0361(12) Uiso d PD 0.57 A 1 F
  F12A 0.2924(5) 0.09134(17) 0.00153(16) 0.0362(10) Uiso d PD 0.57 A 1 F
  F13A 0.1517(7) 0.1775(2) -0.02314(18) 0.0438(14) Uiso d PD 0.57 A 1 F
  F14A 0.1375(7) 0.1399(2) 0.04272(15) 0.0439(14) Uiso d PD 0.57 A 1 F
  F11B -0.0059(7) 0.1004(3) -0.01074(18) 0.0333(15) Uiso d PD 0.43 A 2 F
  F12B 0.2772(9) 0.0931(3) -0.0126(3) 0.055(2) Uiso d PD 0.43 A 2 F
  F13B 0.1690(9) 0.1678(3) -0.0328(2) 0.0413(18) Uiso d PD 0.43 A 2 F
  F14B 0.1282(9) 0.1545(3) 0.03640(18) 0.0418(17) Uiso d PD 0.43 A 2 F
  B2 1.0488(6) 0.16208(18) 0.17207(15) 0.0475(12) Uani d D 1 . . B
  F21A 0.9755(8) 0.2040(2) 0.19773(15) 0.0488(13) Uiso d PD 0.60 B 1 F
  F22A 1.0674(8) 0.1894(2) 0.13152(15) 0.0616(13) Uiso d PD 0.60 B 1 F
  F23A 1.2059(7) 0.1514(3) 0.1869(2) 0.0726(16) Uiso d PD 0.60 B 1 F
  F24A 0.9480(8) 0.1165(3) 0.1674(2) 0.0853(19) Uiso d PD 0.60 B 1 F
  F21B 1.0372(13) 0.2085(3) 0.1977(2) 0.059(2) Uiso d PD 0.40 B 2 F
  F22B 0.9892(17) 0.1684(6) 0.1329(3) 0.118(4) Uiso d PD 0.40 B 2 F
  F23B 1.1988(10) 0.1355(4) 0.1695(3) 0.080(3) Uiso d PD 0.40 B 2 F
  F24B 0.9687(11) 0.1112(3) 0.1900(3) 0.069(2) Uiso d PD 0.40 B 2 F
  N2 0.4097(5) 0.29291(14) 0.16880(11) 0.0400(8) Uani d . 1 . . N
  C21 0.3516(5) 0.29218(15) 0.20130(13) 0.0369(8) Uani d . 1 . . C
  C22 0.2758(7) 0.2915(2) 0.24242(13) 0.0510(11) Uani d . 1 . . C
  H22A 0.2420 0.3314 0.2500 0.076 Uiso calc R 1 . . H
  H22B 0.3542 0.2768 0.2633 0.076 Uiso calc R 1 . . H
  H22C 0.1798 0.2657 0.2418 0.076 Uiso calc R 1 . . H
  N3 0.5626(8) 0.0452(2) 0.18208(18) 0.0770(16) Uani d . 1 . . N
  C31 0.5720(7) 0.0925(2) 0.19272(15) 0.0504(11) Uani d . 1 . . C
  C32 0.5849(8) 0.1528(2) 0.20617(19) 0.0633(14) Uani d . 1 . . C
  H32A 0.7005 0.1639 0.2080 0.095 Uiso calc R 1 . . H
  H32B 0.5337 0.1572 0.2339 0.095 Uiso calc R 1 . . H
  H32C 0.5293 0.1783 0.1858 0.095 Uiso calc R 1 . . H
  N4 0.5251(9) 0.4160(3) 0.2284(2) 0.0872(18) Uani d . 1 . . N
  C41 0.4310(9) 0.4523(3) 0.22369(18) 0.0673(17) Uani d . 1 . . C
  C42 0.3117(10) 0.4987(3) 0.2179(2) 0.083(2) Uani d . 1 . . C
  H42A 0.2559 0.5063 0.2447 0.125 Uiso calc R 1 . . H
  H42B 0.2313 0.4866 0.1968 0.125 Uiso calc R 1 . . H
  H42C 0.3671 0.5345 0.2085 0.125 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
  Cu1 0.0260(3) 0.0204(2) 0.0363(2) 0.00328(14) -0.00215(17) -0.00143(14)
  N1 0.0221(18) 0.0233(12) 0.0328(14) 0.0018(10) -0.0026(11) -0.0020(10)
  C2 0.026(2) 0.0270(14) 0.0321(17) -0.0006(12) -0.0015(14) -0.0005(12)
  C3 0.033(2) 0.0277(15) 0.044(2) 0.0008(14) -0.0046(16) -0.0042(14)
  C4 0.038(3) 0.0236(15) 0.054(2) 0.0038(14) -0.0081(17) -0.0062(14)
  C5 0.030(3) 0.0287(16) 0.052(2) 0.0051(14) -0.0053(16) -0.0030(15)
  C6 0.021(2) 0.0254(14) 0.0317(16) 0.0040(12) -0.0001(12) -0.0022(11)
  N61 0.0245(18) 0.0229(12) 0.0337(14) 0.0038(10) -0.0028(12) -0.0024(10)
  N62 0.0293(19) 0.0210(12) 0.0411(16) 0.0036(10) -0.0014(12) -0.0028(11)
  C63 0.030(2) 0.0284(15) 0.045(2) 0.0012(13) -0.0029(16) -0.0023(14)
  C64 0.028(2) 0.0351(17) 0.044(2) -0.0018(14) -0.0077(15) -0.0016(14)
  C65 0.024(2) 0.0316(15) 0.0390(19) 0.0051(13) -0.0010(14) 0.0016(13)
  N21 0.0271(19) 0.0262(13) 0.0348(15) 0.0011(11) -0.0052(12) -0.0009(11)
  N22 0.0303(19) 0.0251(12) 0.0343(15) 0.0037(11) -0.0033(12) 0.0017(10)
  C23 0.035(3) 0.0344(16) 0.0366(18) 0.0082(14) -0.0044(15) 0.0035(14)
  C24 0.031(3) 0.044(2) 0.047(2) 0.0036(16) -0.0115(17) 0.0000(16)
  C25 0.032(3) 0.0395(18) 0.042(2) -0.0011(15) -0.0093(16) -0.0010(15)
  N11 0.028(2) 0.0207(12) 0.0365(15) 0.0011(10) 0.0006(12) 0.0008(10)
  C12 0.026(2) 0.0202(13) 0.047(2) -0.0010(12) 0.0063(15) -0.0007(13)
  C13 0.027(2) 0.0242(14) 0.048(2) -0.0001(13) 0.0068(15) -0.0011(13)
  C14 0.029(2) 0.0217(13) 0.0318(17) 0.0018(12) 0.0017(13) 0.0010(11)
  C15 0.027(2) 0.0261(15) 0.0403(18) -0.0033(13) 0.0044(15) -0.0012(13)
  C16 0.027(2) 0.0250(15) 0.0400(18) 0.0005(12) 0.0056(14) -0.0012(13)
  C17 0.029(2) 0.0218(14) 0.043(2) -0.0007(12) 0.0022(15) -0.0024(12)
  O17 0.0410(19) 0.0244(11) 0.0657(19) -0.0079(11) 0.0194(14) -0.0041(11)
  N17 0.047(2) 0.0202(12) 0.0501(19) -0.0025(12) 0.0166(16) -0.0041(12)
  B1 0.028(2) 0.0288(16) 0.038(2) -0.0047(14) 0.0027(16) -0.0054(14)
  B2 0.044(4) 0.042(2) 0.057(3) 0.009(2) -0.001(2) -0.007(2)
  N2 0.044(2) 0.0364(15) 0.0399(18) 0.0021(14) 0.0070(15) -0.0002(13)
  C21 0.034(2) 0.0343(17) 0.042(2) 0.0042(14) -0.0036(17) 0.0027(15)
  C22 0.055(3) 0.064(3) 0.034(2) 0.003(2) 0.0069(19) 0.0048(18)
  N3 0.100(5) 0.050(2) 0.081(4) 0.005(2) 0.022(3) -0.012(2)
  C31 0.052(3) 0.049(2) 0.050(3) 0.011(2) 0.008(2) -0.0031(19)
  C32 0.070(4) 0.054(3) 0.065(3) 0.008(2) -0.003(3) -0.016(2)
  N4 0.100(5) 0.065(3) 0.097(4) -0.002(3) -0.002(4) 0.000(3)
  C41 0.089(5) 0.056(3) 0.058(3) -0.023(3) 0.002(3) 0.004(2)
  C42 0.091(6) 0.083(4) 0.074(4) 0.001(4) 0.003(4) 0.015(3)
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 N1 . 1.945(3) y
  Cu1 N2 . 2.316(3) y
  Cu1 N11 . 1.964(3) y
  Cu1 N22 . 2.024(3) y
  Cu1 N62 . 2.026(3) y
  N1 C6 . 1.320(5) ?
  N1 C2 . 1.327(4) ?
  C2 C3 . 1.370(5) ?
  C2 N21 . 1.404(5) ?
  C3 C4 . 1.383(6) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.387(6) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.382(4) ?
  C5 H5 . 0.9500 ?
  C6 N61 . 1.406(4) ?
  N61 C65 . 1.353(5) ?
  N61 N62 . 1.368(3) ?
  N62 C63 . 1.326(5) ?
  C63 C64 . 1.400(5) ?
  C63 H63 . 0.9500 ?
  C64 C65 . 1.359(5) ?
  C64 H64 . 0.9500 ?
  C65 H65 . 0.9500 ?
  N21 C25 . 1.353(5) ?
  N21 N22 . 1.365(4) ?
  N22 C23 . 1.320(5) ?
  C23 C24 . 1.396(6) ?
  C23 H23 . 0.9500 ?
  C24 C25 . 1.365(6) ?
  C24 H24 . 0.9500 ?
  C25 H25 . 0.9500 ?
  N11 C12 . 1.329(5) ?
  N11 C16 . 1.338(5) ?
  C12 C13 . 1.384(4) ?
  C12 H12 . 0.9500 ?
  C13 C14 . 1.387(5) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.376(5) ?
  C14 C17 . 1.516(4) ?
  C15 C16 . 1.381(5) ?
  C15 H15 . 0.9500 ?
  C16 H16 . 0.9500 ?
  C17 O17 . 1.220(4) ?
  C17 N17 . 1.328(5) ?
  N17 H17A . 0.8800 ?
  N17 H17B . 0.8800 ?
  B1 F11A . 1.378(5) ?
  B1 F12A . 1.426(5) ?
  B1 F13A . 1.371(5) ?
  B1 F14A . 1.414(6) ?
  B1 F11B . 1.421(6) ?
  B1 F12B . 1.354(7) ?
  B1 F13B . 1.405(6) ?
  B1 F14B . 1.351(6) ?
  B2 F21A . 1.391(6) ?
  B2 F22A . 1.437(6) ?
  B2 F23A . 1.390(7) ?
  B2 F24A . 1.333(7) ?
  B2 F21B . 1.337(7) ?
  B2 F22B . 1.345(8) ?
  B2 F23B . 1.371(7) ?
  B2 F24B . 1.447(7) ?
  N2 C21 . 1.136(5) ?
  C21 C22 . 1.446(6) ?
  C22 H22A . 0.9800 ?
  C22 H22B . 0.9800 ?
  C22 H22C . 0.9800 ?
  N3 C31 . 1.129(6) ?
  C31 C32 . 1.440(6) ?
  C32 H32A . 0.9800 ?
  C32 H32B . 0.9800 ?
  C32 H32C . 0.9800 ?
  N4 C41 . 1.139(9) ?
  C41 C42 . 1.449(10) ?
  C42 H42A . 0.9800 ?
  C42 H42B . 0.9800 ?
  C42 H42C . 0.9800 ?
_cod_database_code 2013034