data_2012332
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1261
_journal_page_last  1264
_publ_section_title
;
Diaquabis(4,4'-bipyridine-N)bis(dihydrogenphosphato-O)copper(II),
a molecular complex with monodentate 4,4'-bipyridine ligands:
blocking of extended metal--ligand coordination by hydrogen bonding
;
loop_
_publ_author_name
  'Abu-Shandi, Khalid'
  'Janiak, Christoph'
  'Kersting, Berthold'
_chemical_name_common  [Cu(H~2~PO~4~)~2~(H~2~O)~2~(4,4'-bipy)~2~]
_chemical_formula_moiety  'C20 H24 Cu N4 O10 P2'
_chemical_formula_sum  'C20 H24 Cu N4 O10 P2'
_chemical_formula_iupac  '[Cu (H2 P O4)2 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_weight  605.91
_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  7.948(2)
_cell_length_b  10.208(2)
_cell_length_c  14.362(3)
_cell_angle_alpha  85.693(5)
_cell_angle_beta  82.008(5)
_cell_angle_gamma  89.172(5)
_cell_volume  1150.6(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  210(2)
_exptl_crystal_density_diffrn  1.750
_diffrn_ambient_temperature  210(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  .24669(6)  -.00412(4)  -.25266(3)  .02267(11) Uani d . 1 . . Cu
  O1  -.0633(3)  -.1516(2)  -.43557(16)  .0275(5) Uani d D 1 . . O
  H01  -.105(4)  -.084(2)  -.457(2)  .041 Uiso d D 1 . . H
  O2  .2209(3)  -.0425(2)  -.49030(15)  .0258(5) Uani d . 1 . . O
  O3  .1871(3)  -.2874(2)  -.44940(16)  .0303(6) Uani d D 1 . . O
  H03  .271(3)  -.319(3)  -.427(2)  .046 Uiso d D 1 . . H
  O4  .1455(3)  -.13335(19)  -.32069(14)  .0247(5) Uani d . 1 . . O
  O5  .2842(3)  .0415(2)  -.01461(15)  .0255(5) Uani d . 1 . . O
  O6  .3490(3)  .12572(19)  -.18587(14)  .0254(5) Uani d . 1 . . O
  O7  .5707(3)  .1408(2)  -.07926(16)  .0276(5) Uani d D 1 . . O
  H07  .612(4)  .081(3)  -.047(2)  .041 Uiso d D 1 . . H
  O8  .3272(3)  .2852(2)  -.06202(16)  .0279(5) Uani d D 1 . . O
  H08  .233(3)  .309(3)  -.072(3)  .042 Uiso d D 1 . . H
  O9  .4469(3)  .0994(2)  -.40621(16)  .0312(5) Uani d D 1 . . O
  H9A  .388(4)  .063(3)  -.439(2)  .047 Uiso d D 1 . . H
  H9B  .545(3)  .098(4)  -.431(2)  .047 Uiso d D 1 . . H
  O10  .0402(3)  -.0799(2)  -.10176(16)  .0309(6) Uani d D 1 . . O
  H10A  -.058(3)  -.076(4)  -.076(2)  .046 Uiso d D 1 . . H
  H10B  .087(4)  -.037(3)  -.065(2)  .046 Uiso d D 1 . . H
  P1  .12817(10)  -.14690(7)  -.42277(5)  .01881(18) Uani d . 1 . . P
  P2  .37670(10)  .14133(7)  -.08597(5)  .01842(18) Uani d . 1 . . P
  N1  .4186(3)  -.1405(2)  -.21717(17)  .0219(6) Uani d . 1 . . N
  N2 1.0355(3)  -.6089(2)  -.09874(18)  .0245(6) Uani d . 1 . . N
  N3  .0771(3)  .1324(2)  -.28698(17)  .0217(6) Uani d . 1 . . N
  N4  -.5286(3)  .6117(2)  -.40124(19)  .0268(6) Uani d . 1 . . N
  C1  .3787(4)  -.2359(3)  -.1480(2)  .0257(7) Uani d . 1 . . C
  H1  .2675  -.2389  -.1155  .031 Uiso calc R 1 . . H
  C2  .4943(4)  -.3295(3)  -.1230(2)  .0235(7) Uani d . 1 . . C
  H2  .4612  -.3943  -.0742  .028 Uiso calc R 1 . . H
  C3  .6587(4)  -.3284(3)  -.1695(2)  .0197(7) Uani d . 1 . . C
  C4  .6992(4)  -.2292(3)  -.2406(2)  .0261(7) Uani d . 1 . . C
  H4  .8097  -.2232  -.2739  .031 Uiso calc R 1 . . H
  C5  .5765(4)  -.1399(3)  -.2618(2)  .0282(7) Uani d . 1 . . C
  H5  .6061  -.0746  -.3108  .034 Uiso calc R 1 . . H
  C6  .7878(4)  -.4263(3)  -.1447(2)  .0197(7) Uani d . 1 . . C
  C7  .7444(4)  -.5545(3)  -.1103(2)  .0223(7) Uani d . 1 . . C
  H7  .6305  -.5818  -.1021  .027 Uiso calc R 1 . . H
  C8  .8714(4)  -.6411(3)  -.0885(2)  .0259(7) Uani d . 1 . . C
  H8  .8404  -.7272  -.0651  .031 Uiso calc R 1 . . H
  C9 1.0756(4)  -.4863(3)  -.1329(2)  .0277(7) Uani d . 1 . . C
  H9 1.1908  -.4622  -.1413  .033 Uiso calc R 1 . . H
  C10  .9592(4)  -.3933(3)  -.1565(2)  .0267(7) Uani d . 1 . . C
  H10  .9948  -.3084  -.1803  .032 Uiso calc R 1 . . H
  C11  -.0890(4)  .1073(3)  -.2754(2)  .0252(7) Uani d . 1 . . C
  H11  -.1254  .0223  -.2524  .030 Uiso calc R 1 . . H
  C12  -.2105(4)  .1991(3)  -.2953(2)  .0232(7) Uani d . 1 . . C
  H12  -.3263  .1769  -.2851  .028 Uiso calc R 1 . . H
  C13  -.1595(4)  .3246(3)  -.33077(19)  .0201(7) Uani d . 1 . . C
  C14  .0128(4)  .3509(3)  -.3432(2)  .0238(7) Uani d . 1 . . C
  H14  .0525  .4348  -.3670  .029 Uiso calc R 1 . . H
  C15  .1269(4)  .2538(3)  -.3206(2)  .0236(7) Uani d . 1 . . C
  H15  .2434  .2738  -.3291  .028 Uiso calc R 1 . . H
  C16  -.2864(4)  .4263(3)  -.3536(2)  .0201(7) Uani d . 1 . . C
  C17  -.4547(4)  .4163(3)  -.3125(2)  .0265(7) Uani d . 1 . . C
  H17  -.4900  .3464  -.2680  .032 Uiso calc R 1 . . H
  C18  -.5696(4)  .5104(3)  -.3378(2)  .0281(7) Uani d . 1 . . C
  H18  -.6830  .5029  -.3089  .034 Uiso calc R 1 . . H
  C19  -.3660(4)  .6228(3)  -.4387(2)  .0294(8) Uani d . 1 . . C
  H19  -.3342  .6941  -.4826  .035 Uiso calc R 1 . . H
  C20  -.2419(4)  .5347(3)  -.4160(2)  .0252(7) Uani d . 1 . . C
  H20  -.1281  .5480  -.4427  .030 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  .0246(2)  .01727(17)  .0289(2)  .00607(13)  -.01192(15)  -.00526(14)
  O1  .0210(13)  .0258(12)  .0360(13)  .0009(10)  -.0093(10)  .0064(10)
  O2  .0166(12)  .0292(12)  .0311(12)  .0005(9)  -.0054(9)  .0039(10)
  O3  .0337(15)  .0260(12)  .0355(13)  .0125(10)  -.0165(11)  -.0105(10)
  O4  .0299(13)  .0195(11)  .0259(11)  .0011(9)  -.0077(10)  -.0030(9)
  O5  .0165(12)  .0281(12)  .0314(12)  .0010(9)  -.0055(9)  .0054(10)
  O6  .0349(14)  .0192(11)  .0241(11)  -.0019(9)  -.0102(10)  -.0028(9)
  O7  .0178(12)  .0262(12)  .0380(13)  .0003(10)  -.0085(10)  .0116(10)
  O8  .0297(14)  .0201(11)  .0372(13)  .0085(10)  -.0146(11)  -.0078(10)
  O9  .0255(14)  .0385(14)  .0296(13)  .0025(11)  -.0022(11)  -.0064(11)
  O10  .0257(14)  .0368(14)  .0305(13)  .0001(11)  -.0001(11)  -.0112(11)
  P1  .0169(4)  .0171(4)  .0232(4)  .0026(3)  -.0066(3)  -.0006(3)
  P2  .0168(4)  .0161(4)  .0232(4)  .0020(3)  -.0067(3)  .0001(3)
  N1  .0220(15)  .0176(13)  .0272(14)  .0023(11)  -.0069(11)  -.0022(11)
  N2  .0245(16)  .0213(14)  .0285(14)  .0062(11)  -.0065(12)  -.0022(11)
  N3  .0231(15)  .0182(13)  .0250(13)  .0025(11)  -.0066(11)  -.0033(11)
  N4  .0278(17)  .0198(14)  .0351(16)  .0072(12)  -.0104(13)  -.0062(12)
  C1  .0206(17)  .0256(17)  .0297(17)  .0025(13)  -.0011(14)  .0005(14)
  C2  .0220(17)  .0220(16)  .0251(16)  .0020(13)  -.0023(13)  .0045(13)
  C3  .0202(17)  .0171(15)  .0228(16)  .0020(13)  -.0053(13)  -.0041(13)
  C4  .0191(17)  .0270(17)  .0307(18)  .0035(13)  -.0018(14)  .0029(14)
  C5  .0289(19)  .0234(16)  .0308(18)  .0016(14)  -.0038(14)  .0059(14)
  C6  .0210(17)  .0182(15)  .0202(15)  .0029(13)  -.0038(13)  -.0024(12)
  C7  .0196(17)  .0222(15)  .0248(16)  .0001(12)  -.0029(13)  .0004(13)
  C8  .0280(19)  .0200(16)  .0299(17)  .0037(13)  -.0067(14)  .0008(13)
  C9  .0187(17)  .0238(17)  .0410(19)  .0035(13)  -.0062(14)  -.0024(15)
  C10  .0214(17)  .0186(15)  .0403(19)  -.0005(13)  -.0062(14)  .0003(14)
  C11  .0244(18)  .0192(15)  .0327(17)  -.0010(12)  -.0073(14)  -.0002(13)
  C12  .0209(17)  .0208(15)  .0288(17)  .0012(12)  -.0069(13)  -.0005(13)
  C13  .0222(17)  .0222(16)  .0167(15)  .0043(13)  -.0048(13)  -.0034(13)
  C14  .0233(17)  .0197(15)  .0281(17)  -.0012(12)  -.0046(13)  .0025(13)
  C15  .0186(16)  .0235(16)  .0282(17)  .0001(13)  -.0025(13)  -.0007(13)
  C16  .0228(18)  .0190(16)  .0203(15)  .0037(13)  -.0085(13)  -.0036(13)
  C17  .0218(18)  .0238(17)  .0335(18)  .0025(13)  -.0055(14)  .0029(14)
  C18  .0200(17)  .0271(17)  .0380(19)  .0023(13)  -.0064(14)  -.0028(15)
  C19  .034(2)  .0225(17)  .0304(18)  .0052(14)  -.0027(15)  .0046(14)
  C20  .0203(17)  .0250(17)  .0289(17)  .0049(13)  .0004(13)  -.0008(14)
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 O6 . 1.9435(19) y
  Cu O4 . 1.9452(19) y
  Cu N3 . 2.007(3) y
  Cu N1 . 2.024(3) y
  Cu O10 . 2.605(2) y
  Cu O9 . 2.690(3) y
  O1 P1 . 1.560(2) ?
  O1 H01 .  .822(18) ?
  O2 P1 . 1.513(2) ?
  O3 P1 . 1.561(2) ?
  O3 H03 .  .828(18) ?
  O4 P1 . 1.508(2) ?
  O5 P2 . 1.511(2) ?
  O6 P2 . 1.502(2) ?
  O7 P2 . 1.558(2) ?
  O7 H07 .  .827(18) ?
  O8 P2 . 1.565(2) ?
  O8 H08 .  .812(18) ?
  O9 H9A .  .819(18) ?
  O9 H9B .  .809(18) ?
  O10 H10A .  .815(18) ?
  O10 H10B .  .836(18) ?
  P1 O2 1 1.513(2) ?
  P2 O5 1 1.511(2) ?
  N1 C5 . 1.327(4) ?
  N1 C1 . 1.346(4) ?
  N2 C8 . 1.335(4) ?
  N2 C9 . 1.336(4) ?
  N3 C11 . 1.334(4) ?
  N3 C15 . 1.341(4) ?
  N4 C19 . 1.332(4) ?
  N4 C18 . 1.339(4) ?
  C1 C2 . 1.379(4) ?
  C1 H1 .  .9400 ?
  C2 C3 . 1.381(4) ?
  C2 H2 .  .9400 ?
  C3 C4 . 1.392(4) ?
  C3 C6 . 1.482(4) ?
  C4 C5 . 1.374(4) ?
  C4 H4 .  .9400 ?
  C5 H5 .  .9400 ?
  C6 C10 . 1.392(4) ?
  C6 C7 . 1.394(4) ?
  C7 C8 . 1.386(4) ?
  C7 H7 .  .9400 ?
  C8 H8 .  .9400 ?
  C9 C10 . 1.374(4) ?
  C9 H9 .  .9400 ?
  C10 H10 .  .9400 ?
  C11 C12 . 1.379(4) ?
  C11 H11 .  .9400 ?
  C12 C13 . 1.388(4) ?
  C12 H12 .  .9400 ?
  C13 C14 . 1.384(4) ?
  C13 C16 . 1.487(4) ?
  C14 C15 . 1.384(4) ?
  C14 H14 .  .9400 ?
  C15 H15 .  .9400 ?
  C16 C17 . 1.387(4) ?
  C16 C20 . 1.389(4) ?
  C17 C18 . 1.379(4) ?
  C17 H17 .  .9400 ?
  C18 H18 .  .9400 ?
  C19 C20 . 1.381(4) ?
  C19 H19 .  .9400 ?
  C20 H20 .  .9400 ?