data_2006510
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1215
_journal_page_last   1218
_publ_section_title
;
Bis(2,2'-bipyridine-N,N')(tricyanomethanido-N)copper(II) Tricyanomethanide
;
loop_
_publ_author_name
  "Poto\<c\<n\'ak, Ivan"
  'Dunaj-Jur\<co, Michal'
  'Miklo\<s, Du\<san'
  'J\"ager, Lothar'
_chemical_formula_moiety   '{Cu(C10 H8 N2)2[C(CN)3]} + [C(CN)3] -'
_chemical_formula_sum   'C28 H16 Cu N10'
_chemical_formula_structural   '{Cu(C10 H8 N2)2[C(CN)3]} + [C(CN)3] -'
_chemical_formula_weight   556.05
_symmetry_cell_setting   monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
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   14.530(6)
_cell_length_b   13.290(6)
_cell_length_c   14.231(6)
_cell_angle_alpha   90.00
_cell_angle_beta   110.31(3)
_cell_angle_gamma   90.00
_cell_volume   2577.2(19)
_cell_formula_units_Z   4
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.433
_exptl_crystal_density_meas   1.406
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0360
_refine_ls_wR_factor_obs  .0882
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cu  .24315(3)  .07695(3)  .88069(3)  .04867(15) Uani d . 1 . Cu
  N10  .3424(2)  .1612(2)  .9804(2)  .0517(7) Uani d . 1 . N
  N20  .3705(2)  .0367(2)  .8511(2)  .0483(6) Uani d . 1 . N
  N40  .1791(2)  .1926(2)  .7859(2)  .0502(7) Uani d . 1 . N
  N30  .1437(2)  .0022(2)  .7753(2)  .0499(6) Uani d . 1 . N
  C1  .1693(2)  -.1139(3) 1.1070(2)  .0546(8) Uani d . 1 . C
  C2  .2376(3)  -.1829(3) 1.1659(3)  .0698(10) Uani d . 1 . C
  N2  .2929(3)  -.2391(3) 1.2130(3)  .1129(15) Uani d . 1 . N
  C3  .0751(3)  -.1084(3) 1.1109(3)  .0608(9) Uani d . 1 . C
  N3  -.0014(3)  -.1056(3) 1.1149(3)  .0962(12) Uani d . 1 . N
  C4  .1954(2)  -.0523(3) 1.0411(2)  .0517(8) Uani d . 1 . C
  N4  .2174(2)  -.0002(2)  .9891(2)  .0630(8) Uani d . 1 . N
  C11  .4334(2)  .1596(2)  .9779(2)  .0521(8) Uani d . 1 . C
  C12  .3227(3)  .2172(3) 1.0488(3)  .0671(10) Uani d . 1 . C
  C13  .3924(4)  .2756(4) 1.1151(3)  .0832(13) Uani d . 1 . C
  C14  .4844(4)  .2762(4) 1.1126(4)  .0907(15) Uani d . 1 . C
  C15  .5048(3)  .2173(3) 1.0443(3)  .0737(12) Uani d . 1 . C
  C21  .4484(2)  .0936(2)  .9022(2)  .0485(8) Uani d . 1 . C
  C22  .3782(3)  -.0264(3)  .7819(3)  .0572(9) Uani d . 1 . C
  C23  .4628(3)  -.0344(3)  .7601(3)  .0664(10) Uani d . 1 . C
  C24  .5416(3)  .0230(3)  .8116(3)  .0692(11) Uani d . 1 . C
  C25  .5347(3)  .0874(3)  .8831(3)  .0652(10) Uani d . 1 . C
  C31  .0801(2)  .0565(3)  .7018(2)  .0512(8) Uani d . 1 . C
  C32  .1325(3)  -.0976(3)  .7754(3)  .0641(10) Uani d . 1 . C
  C33  .0571(4)  -.1446(4)  .7020(4)  .0769(13) Uani d . 1 . C
  C34  -.0072(4)  -.0888(4)  .6290(4)  .0828(14) Uani d . 1 . C
  C35  .0037(3)  .0119(4)  .6286(3)  .0690(11) Uani d . 1 . C
  C41  .1020(2)  .1642(3)  .7065(2)  .0521(8) Uani d . 1 . C
  C42  .2077(3)  .2877(3)  .7925(3)  .0658(10) Uani d . 1 . C
  C43  .1617(4)  .3586(3)  .7233(3)  .0786(12) Uani d . 1 . C
  C44  .0829(4)  .3311(4)  .6446(4)  .0878(14) Uani d . 1 . C
  C45  .0519(3)  .2339(4)  .6350(3)  .0725(11) Uani d . 1 . C
  C5  .2849(3)  -.0473(3)  .4678(3)  .0662(10) Uani d . 1 . C
  C6  .2650(4)  -.1496(4)  .4585(3)  .0900(13) Uani d . 1 . C
  N6  .2499(4)  -.2338(4)  .4516(4)  .144(2) Uani d . 1 . N
  C7  .3419(3)  -.0026(3)  .4185(3)  .0763(11) Uani d . 1 . C
  N7  .3867(4)  .0365(3)  .3775(3)  .117(2) Uani d . 1 . N
  C8  .2473(3)  .0112(3)  .5265(3)  .0631(9) Uani d . 1 . C
  N8  .2151(3)  .0601(3)  .5724(3)  .0912(11) Uani d . 1 . N
  H12  .255(3)  .207(2)   1.042(2)  .059(10) Uiso d . 1 . H
  H13  .376(3)  .308(4)   1.160(3)  .115(18) Uiso d . 1 . H
  H14  .532(3)  .319(4)   1.158(3)  .111(16) Uiso d . 1 . H
  H15  .558(2)  .214(2)   1.040(2)  .046(10) Uiso d . 1 . H
  H22  .321(2)  -.064(2)  .748(2)  .054(9) Uiso d . 1 . H
  H23  .459(3)  -.073(3)  .710(3)  .063(11) Uiso d . 1 . H
  H24  .600(2)  .022(2)  .800(2)  .056(10) Uiso d . 1 . H
  H25  .585(3)  .131(3)  .917(3)  .076(12) Uiso d . 1 . H
  H32  .180(2)  -.128(2)  .829(2)  .054(10) Uiso d . 1 . H
  H33  .057(3)  -.208(3)  .711(3)  .068(12) Uiso d . 1 . H
  H34  -.059(3)  -.124(3)  .583(3)  .091(13) Uiso d . 1 . H
  H35  -.041(3)  .058(3)  .580(3)  .102(15) Uiso d . 1 . H
  H42  .260(3)  .304(3)  .846(2)  .061(11) Uiso d . 1 . H
  H43  .188(3)  .427(3)  .734(3)  .083(12) Uiso d . 1 . H
  H44  .044(3)  .379(3)  .595(3)  .099(14) Uiso d . 1 . H
  H45  -.001(3)  .215(3)  .579(3)  .081(13) Uiso d . 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  .0513(2)  .0439(2)  .0520(2)  .0003(2)  .0195(2)  .0021(2)
  N10  .059(2)  .045(2)  .050(2)  .0011(13)  .0175(13)  -.0017(13)
  N20  .049(2)  .0476(15)  .050(2)  .0030(13)  .0201(13)  .0031(13)
  N40  .053(2)  .046(2)  .054(2)  .0021(13)  .0228(14)  .0085(13)
  N30  .052(2)  .048(2)  .057(2)  -.0034(13)  .0277(14)  -.0038(14)
  C1  .060(2)  .050(2)  .057(2)  .003(2)  .025(2)  .008(2)
  C2  .063(2)  .068(3)  .075(3)  -.001(2)  .021(2)  .028(2)
  N2  .079(3)  .113(3)  .135(4)  .012(2)  .024(2)  .064(3)
  C3  .076(3)  .053(2)  .061(2)  .012(2)  .034(2)  .012(2)
  N3  .091(3)  .107(3)  .113(3)  .032(2)  .063(2)  .038(2)
  C4  .049(2)  .050(2)  .052(2)  .002(2)  .013(2)  .000(2)
  N4  .055(2)  .069(2)  .066(2)  .005(2)  .022(2)  .022(2)
  C11  .053(2)  .048(2)  .050(2)  .001(2)  .011(2)  .007(2)
  C12  .067(3)  .065(2)  .063(2)  .003(2)  .016(2)  -.010(2)
  C13  .091(4)  .078(3)  .071(3)  .013(3)  .016(3)  -.019(2)
  C14  .090(4)  .077(3)  .084(3)  -.002(3)  .003(3)  -.030(3)
  C15  .050(2)  .078(3)  .082(3)  -.003(2)  .010(2)  -.004(2)
  C21  .043(2)  .049(2)  .050(2)  .0020(15)  .0117(15)  .012(2)
  C22  .056(2)  .057(2)  .059(2)  .004(2)  .020(2)  -.002(2)
  C23  .070(3)  .075(3)  .060(2)  .012(2)  .029(2)  -.002(2)
  C24  .054(2)  .093(3)  .067(3)  .010(2)  .029(2)  .014(2)
  C25  .052(2)  .078(3)  .066(2)  -.008(2)  .020(2)  .003(2)
  C31  .049(2)  .063(2)  .047(2)  .002(2)  .024(2)  -.004(2)
  C32  .067(3)  .053(3)  .076(3)  -.003(2)  .030(2)  -.007(2)
  C33  .087(3)  .058(3)  .102(4)  -.020(3)  .052(3)  -.022(3)
  C34  .070(3)  .101(4)  .078(3)  -.027(3)  .027(2)  -.029(3)
  C35  .063(2)  .081(3)  .063(3)  -.008(2)  .022(2)  -.009(2)
  C41  .054(2)  .062(2)  .047(2)  .004(2)  .025(2)  .001(2)
  C42  .071(3)  .056(2)  .066(3)  -.001(2)  .019(2)  .014(2)
  C43  .098(3)  .052(3)  .084(3)  .006(2)  .030(3)  .022(2)
  C44  .116(4)  .068(3)  .074(3)  .022(3)  .027(3)  .024(3)
  C45  .076(3)  .084(3)  .049(2)  .014(2)  .011(2)  .008(2)
  C5  .074(3)  .066(3)  .065(2)  .005(2)  .033(2)  .000(2)
  C6  .106(4)  .079(3)  .097(3)  -.016(3)  .051(3)  -.018(3)
  N6  .211(6)  .092(3)  .163(5)  -.041(4)  .107(4)  -.034(3)
  C7  .096(3)  .067(3)  .084(3)  .018(2)  .054(3)  .007(2)
  N7  .158(4)  .099(3)  .139(4)  .024(3)  .107(4)  .024(3)
  C8  .058(2)  .071(3)  .063(2)  .001(2)  .025(2)  .001(2)
  N8  .097(3)  .101(3)  .094(3)  .000(2)  .055(2)  -.012(2)
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 N30 . 1.954(3) yes
  Cu N10 . 1.982(3) yes
  Cu N4 . 1.993(3) yes
  Cu N40 . 2.043(3) yes
  Cu N20 . 2.104(3) yes
  N10 C12 . 1.333(4) ?
  N10 C11 . 1.335(4) ?
  N20 C22 . 1.327(4) ?
  N20 C21 . 1.346(4) ?
  N40 C42 . 1.324(4) ?
  N40 C41 . 1.340(4) ?
  N30 C31 . 1.341(4) ?
  N30 C32 . 1.336(4) ?
  C1 C4 . 1.393(5) yes
  C1 C2 . 1.397(5) yes
  C1 C3 . 1.391(5) yes
  C2 N2 . 1.131(5) yes
  C3 N3 . 1.132(5) yes
  C4 N4 . 1.138(4) yes
  C11 C15 . 1.370(5) ?
  C11 C21 . 1.463(4) ?
  C12 C13 . 1.361(6) ?
  C13 C14 . 1.349(7) ?
  C14 C15 . 1.359(6) ?
  C21 C25 . 1.373(5) ?
  C22 C23 . 1.372(5) ?
  C23 C24 . 1.358(6) ?
  C24 C25 . 1.361(6) ?
  C31 C35 . 1.366(5) ?
  C31 C41 . 1.463(5) ?
  C32 C33 . 1.374(6) ?
  C33 C34 . 1.352(6) ?
  C34 C35 . 1.348(6) ?
  C41 C45 . 1.381(5) ?
  C42 C43 . 1.359(5) ?
  C43 C44 . 1.345(6) ?
  C44 C45 . 1.360(6) ?
  C5 C6 . 1.387(6) yes
  C5 C8 . 1.384(5) yes
  C5 C7 . 1.392(5) yes
  C6 N6 . 1.139(6) yes
  C7 N7 . 1.138(5) yes
  C8 N8 . 1.131(4) yes