data_2006935
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  33
_journal_page_last  36
_publ_section_title
;
Aqua(dicyanonitrosomethanido-O)bis(1,10-phenanthroline-N,N')copper(II)
Dicyanonitrosomethanide
;
loop_
_publ_author_name
  'Miklo\<s, Du\<san'
  "Poto\<c\<n\'ak, Ivan"
  'Dunaj-Jur\<co, Michal'
  'J\"ager, Lothar'
_chemical_formula_moiety  '[Cu(dcnm)H~2~O(phen)~2~]^+^[dcnm]^-^'
_chemical_formula_sum  'C30 H18 Cu N10 O3'
_chemical_formula_structural  '[Cu(dcnm)H~2~O(phen)~2~]^+^[dcnm]^-^'
_chemical_formula_analytical
  '[Cu(C~12~H~8~N~2~)~2~H~2~O(ONC(CN)~2~)]^+^[ONC(CN)~2~]^-^'
_chemical_formula_iupac  '[Cu (C3 N3 O1)(C12 H8 N2)2 (H2 O1)] (C3 N3 O1)'
_chemical_formula_weight  630.08
_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  9.291(5)
_cell_length_b  11.773(5)
_cell_length_c  13.079(9)
_cell_angle_alpha  108.10(5)
_cell_angle_beta  92.96(5)
_cell_angle_gamma  96.01(4)
_cell_volume  1347.0(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.554
_exptl_crystal_density_meas  1.500(10)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .040
_refine_ls_wR_factor_obs  .084
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
  Cu1  -.29343(5)  .16997(4)  -.22869(4)  .0512(2) Uani d . 1 . Cu
  N11  -.1608(3)  .0434(2)  -.2515(2)  .0532(8) Uani d . 1 . N
  N12  -.1481(3)  .2364(3)  -.3152(2)  .0542(8) Uani d . 1 . N
  N13  -.2002(3)  .2976(2)  -.0639(2)  .0492(7) Uani d . 1 . N
  N14  -.4056(3)  .3091(2)  -.2105(2)  .0455(7) Uani d . 1 . N
  C111  -.0481(4)  .0635(3)  -.3065(3)  .0548(9) Uani d . 1 . C
  C112  -.1722(5)  -.0535(4)  -.2224(4)  .0712(12) Uani d . 1 . C
  C113  -.0722(6)  -.1363(4)  -.2472(4)  .0829(14) Uani d . 1 . C
  C114  .0408(6)  -.1146(5)  -.3009(4)  .090(2) Uani d . 1 . C
  C115  .0580(4)  -.0134(4)  -.3330(3)  .0705(12) Uani d . 1 . C
  C116  .1722(5)  .0173(7)  -.3953(4)  .092(2) Uani d . 1 . C
  C121  -.0408(4)  .1668(3)  -.3410(3)  .0564(9) Uani d . 1 . C
  C122  -.1485(5)  .3295(4)  -.3502(3)  .0676(11) Uani d . 1 . C
  C123  -.0430(6)  .3589(5)  -.4100(4)  .086(2) Uani d . 1 . C
  C124  .0649(6)  .2903(6)  -.4356(4)  .088(2) Uani d . 1 . C
  C125  .0694(4)  .1916(5)  -.4019(3)  .0711(12) Uani d . 1 . C
  C126  .1754(6)  .1134(6)  -.4284(4)  .095(2) Uani d . 1 . C
  C131  -.2517(3)  .4039(3)  -.0494(3)  .0426(8) Uani d . 1 . C
  C132  -.1048(5)  .2932(4)  .0124(4)  .0661(12) Uani d . 1 . C
  C133  -.0583(5)  .3885(5)  .1026(4)  .0768(14) Uani d . 1 . C
  C134  -.1061(5)  .4938(4)  .1160(4)  .0676(11) Uani d . 1 . C
  C135  -.2059(4)  .5061(3)  .0389(3)  .0528(9) Uani d . 1 . C
  C136  -.2647(5)  .6144(3)  .0460(4)  .0613(11) Uani d . 1 . C
  C141  -.3599(3)  .4101(3)  -.1274(3)  .0416(8) Uani d . 1 . C
  C142  -.5104(4)  .3127(3)  -.2800(3)  .0552(10) Uani d . 1 . C
  C143  -.5724(4)  .4164(4)  -.2729(4)  .0595(10) Uani d . 1 . C
  C144  -.5255(4)  .5181(4)  -.1927(3)  .0577(10) Uani d . 1 . C
  C145  -.4166(4)  .5176(3)  -.1164(3)  .0468(8) Uani d . 1 . C
  C146  -.3643(4)  .6200(3)  -.0282(3)  .0596(10) Uani d . 1 . C
  O1  -.4207(4)  .0629(3)  -.4014(3)  .1430(14) Uani d . 1 . O
  O2  -.4322(3)  .0672(2)  -.1812(2)  .0639(7) Uani d . 1 . O
  N2  -.5495(3)  .1050(2)  -.1446(2)  .0541(8) Uani d . 1 . N
  C1  -.6328(4)  .0273(3)  -.1154(3)  .0487(9) Uani d . 1 . C
  C3  -.7613(4)  .0641(3)  -.0688(3)  .0610(10) Uani d . 1 . C
  N3  -.8618(4)  .0948(3)  -.0304(3)  .0909(12) Uani d . 1 . N
  C4  -.5964(4)  -.0888(3)  -.1226(3)  .0550(9) Uani d . 1 . C
  N4  -.5661(4)  -.1801(3)  -.1277(3)  .0906(12) Uani d . 1 . N
  O6  .5723(5)  -.8230(4)  .4489(3)  .1380(15) Uani d . 1 . O
  N6  .4657(6)  -.7866(5)  .4380(4)  .129(2) Uani d . 1 . N
  C5  .5101(8)  -.6850(4)  .4008(3)  .098(2) Uani d . 1 . C
  C7  .6535(8)  -.6465(4)  .3824(4)  .093(2) Uani d . 1 . C
  N7  .7673(5)  -.6109(4)  .3661(4)  .115(2) Uani d . 1 . N
  C8  .3884(8)  -.6307(5)  .3829(5)  .102(2) Uani d . 1 . C
  N8  .2951(6)  -.5862(5)  .3676(6)  .158(2) Uani d . 1 . N
  H112  -.249(3)  -.069(3)  -.186(2)  .054(11) Uiso d . 1 . H
  H113  -.102(4)  -.200(3)  -.216(3)  .096(15) Uiso d . 1 . H
  H114  .101(5)  -.160(4)  -.319(3)  .103(17) Uiso d . 1 . H
  H116  .224(5)  -.039(4)  -.398(3)  .091(16) Uiso d . 1 . H
  H122  -.231(4)  .375(3)  -.331(3)  .068(12) Uiso d . 1 . H
  H123  -.056(4)  .423(3)  -.432(3)  .085(14) Uiso d . 1 . H
  H124  .133(4)  .308(3)  -.471(3)  .081(14) Uiso d . 1 . H
  H126  .248(6)  .139(4)  -.481(4)  .17(2)  Uiso d . 1 . H
  H132  -.078(3)  .229(3)  -.002(2)  .039(10) Uiso d . 1 . H
  H133  -.000(4)  .382(3)  .143(3)  .049(12) Uiso d . 1 . H
  H134  -.068(4)  .563(3)  .175(3)  .075(13) Uiso d . 1 . H
  H136  -.232(4)  .676(3)  .103(3)  .056(11) Uiso d . 1 . H
  H142  -.544(3)  .240(3)  -.333(2)  .040(9) Uiso d . 1 . H
  H143  -.641(4)  .403(3)  -.326(3)  .058(12) Uiso d . 1 . H
  H144  -.563(3)  .591(3)  -.188(2)  .065(10) Uiso d . 1 . H
  H146  -.402(3)  .697(3)  -.019(2)  .054(9) 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
  Cu1  .0521(3)  .0435(2)  .0665(3)  .0171(2)  .0208(2)  .0237(2)
  N11  .054(2)  .050(2)  .059(2)  .0193(15)  .012(2)  .017(2)
  N12  .050(2)  .059(2)  .055(2)  .003(2)  .006(2)  .021(2)
  N13  .045(2)  .054(2)  .059(2)  .0173(14)  .012(2)  .0273(15)
  N14  .045(2)  .044(2)  .054(2)  .0094(14)  .008(2)  .022(2)
  C111  .040(2)  .068(3)  .045(2)  .014(2)  .003(2)  .000(2)
  C112  .076(3)  .059(3)  .089(3)  .026(2)  .017(3)  .030(2)
  C113  .098(4)  .060(3)  .092(4)  .038(3)  -.002(3)  .020(3)
  C114  .074(4)  .091(4)  .083(4)  .049(3)  -.012(3)  -.014(3)
  C115  .059(3)  .079(3)  .059(3)  .026(2)  -.005(2)  -.004(2)
  C116  .043(3)  .146(6)  .056(3)  .034(4)  .003(2)  -.018(3)
  C121  .044(2)  .072(3)  .044(2)  .001(2)  .005(2)  .007(2)
  C122  .064(3)  .077(3)  .070(3)  -.006(2)  .007(2)  .041(2)
  C123  .079(4)  .108(4)  .075(3)  -.031(3)  -.011(3)  .051(3)
  C124  .059(3)  .143(5)  .052(3)  -.035(3)  .004(3)  .030(3)
  C125  .043(3)  .107(4)  .052(3)  -.005(2)  .006(2)  .014(3)
  C126  .058(3)  .144(5)  .060(3)  .000(4)  .005(3)  .006(3)
  C131  .041(2)  .043(2)  .049(2)  .008(2)  .013(2)  .020(2)
  C132  .061(3)  .067(3)  .083(4)  .028(3)  .018(3)  .036(3)
  C133  .063(3)  .101(4)  .077(4)  .021(3)  -.003(3)  .041(3)
  C134  .063(3)  .074(3)  .063(3)  .006(2)  .002(2)  .020(3)
  C135  .049(2)  .054(2)  .059(2)  .008(2)  .012(2)  .022(2)
  C136  .070(3)  .046(2)  .060(3)  .003(2)  .008(2)  .007(2)
  C141  .042(2)  .039(2)  .050(2)  .008(2)  .011(2)  .019(2)
  C142  .054(3)  .042(2)  .068(3)  .001(2)  .000(2)  .019(2)
  C143  .052(3)  .060(3)  .074(3)  .011(2)  -.004(2)  .033(2)
  C144  .057(3)  .049(2)  .078(3)  .015(2)  .010(2)  .032(2)
  C145  .047(2)  .040(2)  .059(2)  .009(2)  .012(2)  .022(2)
  C146  .063(3)  .043(2)  .076(3)  .014(2)  .016(2)  .019(2)
  O1  .151(3)  .133(3)  .153(3)  .022(3)  .024(3)  .054(3)
  O2  .057(2)  .0474(14)  .099(2)  .0191(12)  .0342(15)  .0307(14)
  N2  .052(2)  .045(2)  .071(2)  .0148(15)  .019(2)  .022(2)
  C1  .047(2)  .042(2)  .060(2)  .010(2)  .010(2)  .019(2)
  C3  .058(3)  .051(2)  .082(3)  .008(2)  .019(2)  .029(2)
  N3  .074(3)  .080(2)  .134(3)  .027(2)  .047(2)  .045(2)
  C4  .059(2)  .051(2)  .058(2)  .006(2)  .008(2)  .021(2)
  N4  .117(3)  .056(2)  .112(3)  .031(2)  .020(2)  .038(2)
  O6  .168(4)  .125(3)  .127(3)  .050(3)  .006(3)  .040(2)
  N6  .137(5)  .152(5)  .086(3)  .066(4)  .009(3)  .006(3)
  C5  .179(6)  .053(3)  .065(3)  -.022(3)  .020(3)  .035(2)
  C7  .145(6)  .067(3)  .076(3)  .016(4)  -.012(4)  .038(3)
  N7  .112(4)  .109(4)  .138(4)  .020(3)  -.019(3)  .064(3)
  C8  .134(6)  .067(4)  .121(4)  .012(3)  .039(4)  .048(3)
  N8  .135(5)  .112(4)  .247(7)  .025(3)  .080(5)  .073(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
  Cu1 O2 . 1.933(2) yes
  Cu1 N14 . 1.991(3) yes
  Cu1 N11 . 1.993(3) yes
  Cu1 N12 . 2.049(3) yes
  Cu1 N13 . 2.275(3) yes
  Cu1 O1 . 2.394(4) yes
  N11 C112 . 1.306(4) ?
  N11 C111 . 1.342(4) ?
  N12 C122 . 1.313(4) ?
  N12 C121 . 1.347(4) ?
  N13 C132 . 1.317(5) ?
  N13 C131 . 1.349(4) ?
  N14 C142 . 1.311(4) ?
  N14 C141 . 1.349(4) ?
  C111 C115 . 1.392(5) ?
  C111 C121 . 1.420(5) ?
  C112 C113 . 1.394(5) ?
  C112 H112 .  .92(3) ?
  C113 C114 . 1.339(7) ?
  C113 H113 .  .98(4) ?
  C114 C115 . 1.378(6) ?
  C114 H114 .  .81(4) ?
  C115 C116 . 1.453(7) ?
  C116 C126 . 1.330(7) ?
  C116 H116 .  .85(4) ?
  C121 C125 . 1.390(5) ?
  C122 C123 . 1.367(6) ?
  C122 H122 .  .98(3) ?
  C123 C124 . 1.345(7) ?
  C123 H123 .  .90(3) ?
  C124 C125 . 1.368(6) ?
  C124 H124 .  .85(4) ?
  C125 C126 . 1.401(7) ?
  C126 H126 . 1.08(5) ?
  C131 C135 . 1.393(4) ?
  C131 C141 . 1.418(4) ?
  C132 C133 . 1.364(6) ?
  C132 H132 .  .79(3) ?
  C133 C134 . 1.324(6) ?
  C133 H133 .  .76(3) ?
  C134 C135 . 1.385(5) ?
  C134 H134 .  .95(3) ?
  C135 C136 . 1.419(5) ?
  C136 C146 . 1.327(5) ?
  C136 H136 .  .88(3) ?
  C141 C145 . 1.391(4) ?
  C142 C143 . 1.383(5) ?
  C142 H142 .  .93(3) ?
  C143 C144 . 1.337(5) ?
  C143 H143 .  .88(3) ?
  C144 C145 . 1.385(5) ?
  C144 H144 .  .94(3) ?
  C145 C146 . 1.406(5) ?
  C146 H146 .  .98(3) ?
  O2 N2 . 1.280(3) yes
  N2 C1 . 1.296(4) yes
  C1 C3 . 1.415(5) yes
  C1 C4 . 1.419(4) yes
  C3 N3 . 1.123(4) yes
  C4 N4 . 1.122(4) yes
  O6 N6 . 1.139(5) yes
  N6 C5 . 1.455(6) yes
  C5 C8 . 1.400(7) yes
  C5 C7 . 1.419(7) yes
  C7 N7 . 1.151(6) yes
  C8 N8 . 1.099(7) yes