#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012700.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_2012700
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m280
_journal_page_last  m282
_publ_section_title
;
A three-dimensional Cu^II^-W^IV^ bimetallic porous assembly containing a zigzag
ladder structure
;
loop_
_publ_author_name
  'Li, Dong-Feng'
  'Okamura, Taka-aki'
  'Sun, Wei-Yin'
  'Ueyama, Norikazu'
  'Tang, Wen-Xia'
_chemical_formula_moiety  'C14 H24 Cu2 N14 W , 4H2 O'
_chemical_formula_sum  'C14 H32 Cu2 N14 O4 W'
_chemical_formula_iupac  '[Cu2 W (CN)8 (C2 H8 N2)3] , 4H2 O'
_chemical_formula_weight  771.48
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  -p_1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.0072(7)
_cell_length_b  9.7391(6)
_cell_length_c  15.5818(11)
_cell_angle_alpha  75.407(3)
_cell_angle_beta  85.574(3)
_cell_angle_gamma  81.367(4)
_cell_volume  1306.68(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.961
_diffrn_ambient_temperature  150(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
  W1 -0.263486(19) -0.253509(17) 0.308533(11) 0.01522(7) Uani d . 1 . . W
  Cu1 -0.73106(6) -0.54370(5) 0.34559(3) 0.01567(12) Uani d . 1 . . Cu
  Cu2 0.0000 0.0000 0.5000 0.02014(17) Uani d S 1 . . Cu
  Cu3 0.0000 0.0000 0.0000 0.0546(3) Uani d S 1 . . Cu
  C1 -0.4764(5) -0.3370(5) 0.3430(3) 0.0212(10) Uani d . 1 . . C
  C2 -0.2763(5) -0.3161(4) 0.4517(3) 0.0165(9) Uani d . 1 . . C
  C3 -0.0528(5) -0.3845(4) 0.3509(3) 0.0196(9) Uani d . 1 . . C
  C4 -0.2534(5) -0.4436(5) 0.2602(3) 0.0263(11) Uani d . 1 . . C
  C5 -0.3927(6) -0.1556(6) 0.1920(4) 0.0330(12) Uani d . 1 . . C
  C6 -0.4156(5) -0.0768(5) 0.3409(3) 0.0231(10) Uani d . 1 . . C
  C7 -0.1267(5) -0.0993(5) 0.3281(3) 0.0254(11) Uani d . 1 . . C
  C8 -0.1095(6) -0.2174(5) 0.1942(3) 0.0324(12) Uani d . 1 . . C
  C9 -0.6225(8) -0.5070(7) 0.1642(4) 0.0548(19) Uani d . 1 . . C
  H9A -0.5482 -0.4421 0.1650 0.066 Uiso calc R 1 . . H
  H9B -0.6441 -0.4993 0.1017 0.066 Uiso calc R 1 . . H
  C10 -0.5623(6) -0.6587(6) 0.2087(3) 0.0370(13) Uani d . 1 . . C
  H10A -0.6299 -0.7251 0.2002 0.044 Uiso calc R 1 . . H
  H10B -0.4615 -0.6857 0.1829 0.044 Uiso calc R 1 . . H
  C11 0.2867(6) -0.1700(5) 0.5308(4) 0.0388(13) Uani d . 1 . . C
  H11A 0.3904 -0.1948 0.5081 0.047 Uiso calc R 1 . . H
  H11B 0.2892 -0.1791 0.5954 0.047 Uiso calc R 1 . . H
  C12 0.1884(6) -0.2679(5) 0.5138(4) 0.0373(13) Uani d . 1 . . C
  H12A 0.2178 -0.3661 0.5503 0.045 Uiso calc R 1 . . H
  H12B 0.1985 -0.2706 0.4505 0.045 Uiso calc R 1 . . H
  C13 0.2516(10) -0.1985(7) -0.0292(4) 0.073(3) Uani d . 1 . . C
  H13A 0.2244 -0.2815 0.0176 0.088 Uiso calc R 1 . . H
  H13B 0.3595 -0.2178 -0.0462 0.088 Uiso calc R 1 . . H
  C14 0.1590(9) -0.1759(7) -0.1075(4) 0.065(2) Uani d . 1 . . C
  H14A 0.1670 -0.2655 -0.1276 0.078 Uiso calc R 1 . . H
  H14B 0.1944 -0.1006 -0.1570 0.078 Uiso calc R 1 . . H
  N1 -0.5884(4) -0.3819(4) 0.3564(3) 0.0250(9) Uani d . 1 . . N
  N2 -0.2802(4) -0.3474(4) 0.5278(3) 0.0193(8) Uani d . 1 . . N
  N3 0.0622(4) -0.4495(4) 0.3667(3) 0.0219(8) Uani d . 1 . . N
  N4 -0.2440(6) -0.5449(5) 0.2331(3) 0.0443(12) Uani d . 1 . . N
  N5 -0.4646(7) -0.1025(7) 0.1321(3) 0.0611(17) Uani d . 1 . . N
  N6 -0.4976(5) 0.0144(4) 0.3585(3) 0.0362(11) Uani d . 1 . . N
  N7 -0.0487(5) -0.0229(5) 0.3393(4) 0.0383(11) Uani d . 1 . . N
  N8 -0.0273(6) -0.2016(5) 0.1334(3) 0.0584(17) Uani d . 1 . . N
  N9 -0.7624(6) -0.4682(6) 0.2146(3) 0.0479(14) Uani d . 1 . . N
  H9C -0.8403 -0.5068 0.1987 0.057 Uiso calc R 1 . . H
  H9D -0.7871 -0.3702 0.2015 0.057 Uiso calc R 1 . . H
  N10 -0.5533(4) -0.6671(4) 0.3038(2) 0.0206(8) Uani d . 1 . . N
  H10C -0.4656 -0.6365 0.3133 0.025 Uiso calc R 1 . . H
  H10D -0.5523 -0.7606 0.3357 0.025 Uiso calc R 1 . . H
  N11 0.2269(4) -0.0204(4) 0.4852(3) 0.0264(9) Uani d . 1 . . N
  H11C 0.2557 -0.0020 0.4259 0.032 Uiso calc R 1 . . H
  H11D 0.2635 0.0435 0.5098 0.032 Uiso calc R 1 . . H
  N12 0.0312(4) -0.2161(4) 0.5368(3) 0.0264(9) Uani d . 1 . . N
  H12C 0.0120 -0.2468 0.5969 0.032 Uiso calc R 1 . . H
  H12D -0.0336 -0.2518 0.5078 0.032 Uiso calc R 1 . . H
  N13 0.2223(8) -0.0669(6) 0.0038(3) 0.0647(19) Uani d . 1 . . N
  H13C 0.2742 0.0027 -0.0313 0.078 Uiso calc R 1 . . H
  H13D 0.2532 -0.0857 0.0610 0.078 Uiso calc R 1 . . H
  N14 0.0008(8) -0.1317(6) -0.0810(4) 0.0692(19) Uani d . 1 . . N
  H14C -0.0434 -0.2109 -0.0521 0.083 Uiso calc R 1 . . H
  H14D -0.0527 -0.0853 -0.1304 0.083 Uiso calc R 1 . . H
  O1A -1.051(3) -1.2703(14) 0.7317(5) 0.061(4) Uani d P 0.81(5) A 1 O
  O1B -1.124(4) -1.217(5) 0.7264(13) 0.025(11) Uani d P 0.19(5) A 2 O
  O2A -1.1425(18) -1.4289(11) 0.0200(6) 0.069(5) Uani d P 0.65(3) B 1 O
  O2B -1.259(5) -1.449(2) 0.0336(13) 0.100(13) Uani d P 0.35(3) B 2 O
  O3A -1.3779(10) -1.1912(9) 0.9672(6) 0.077(3) Uani d P 0.680(11) . . O
  O3B -1.0642(18) -1.4384(16) 0.8913(11) 0.066(6) Uani d P 0.320(11) . . O
  O4A -1.2286(10) -0.8958(15) 0.7896(6) 0.057(4) Uani d P 0.494(18) C 1 O
  O4B -1.2208(11) -1.0034(14) 0.7678(9) 0.077(5) Uani d P 0.506(18) C 2 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
  W1 0.01613(10) 0.01103(9) 0.01585(10) 0.00081(6) 0.00200(6) -0.00078(6)
  Cu1 0.0150(3) 0.0148(2) 0.0161(3) 0.0016(2) 0.0007(2) -0.0041(2)
  Cu2 0.0137(4) 0.0165(4) 0.0306(4) -0.0011(3) 0.0018(3) -0.0078(3)
  Cu3 0.0976(9) 0.0244(5) 0.0262(5) 0.0167(5) 0.0277(5) -0.0008(4)
  C1 0.027(3) 0.015(2) 0.021(2) 0.0027(19) 0.0013(19) -0.0060(17)
  C2 0.013(2) 0.0091(19) 0.026(3) -0.0001(16) 0.0030(17) -0.0032(17)
  C3 0.025(2) 0.012(2) 0.022(2) -0.0048(19) 0.0061(19) -0.0033(17)
  C4 0.026(3) 0.030(3) 0.023(2) -0.001(2) 0.002(2) -0.009(2)
  C5 0.034(3) 0.033(3) 0.031(3) -0.008(2) -0.001(2) -0.003(2)
  C6 0.022(2) 0.013(2) 0.033(3) -0.0017(19) -0.001(2) -0.0045(19)
  C7 0.014(2) 0.026(2) 0.031(3) 0.004(2) 0.0022(19) -0.001(2)
  C8 0.035(3) 0.025(2) 0.027(3) 0.009(2) 0.005(2) 0.004(2)
  C9 0.064(4) 0.066(4) 0.015(3) 0.035(3) 0.007(3) -0.002(3)
  C10 0.040(3) 0.047(3) 0.023(3) 0.012(3) 0.001(2) -0.020(2)
  C11 0.026(3) 0.027(3) 0.062(4) 0.002(2) 0.000(3) -0.013(3)
  C12 0.030(3) 0.022(2) 0.055(4) 0.003(2) 0.007(3) -0.008(2)
  C13 0.120(7) 0.043(4) 0.031(3) 0.045(4) 0.014(4) -0.001(3)
  C14 0.113(6) 0.038(3) 0.031(3) 0.021(4) 0.022(4) -0.009(3)
  N1 0.022(2) 0.025(2) 0.031(2) -0.0063(17) 0.0083(17) -0.0123(17)
  N2 0.0170(18) 0.0171(18) 0.021(2) 0.0017(15) 0.0010(15) -0.0030(15)
  N3 0.018(2) 0.0185(18) 0.027(2) 0.0020(16) 0.0018(16) -0.0050(16)
  N4 0.047(3) 0.037(3) 0.057(3) -0.006(2) 0.011(2) -0.029(2)
  N5 0.057(4) 0.084(4) 0.031(3) -0.012(3) -0.023(3) 0.015(3)
  N6 0.026(2) 0.017(2) 0.062(3) 0.0026(18) 0.007(2) -0.009(2)
  N7 0.022(2) 0.023(2) 0.071(3) -0.0082(19) -0.001(2) -0.012(2)
  N8 0.057(3) 0.043(3) 0.045(3) 0.020(3) 0.033(3) 0.017(2)
  N9 0.046(3) 0.066(3) 0.020(2) 0.034(3) -0.003(2) -0.012(2)
  N10 0.022(2) 0.0153(18) 0.023(2) 0.0011(15) 0.0029(16) -0.0060(15)
  N11 0.019(2) 0.023(2) 0.041(2) -0.0039(16) 0.0044(17) -0.0141(18)
  N12 0.021(2) 0.020(2) 0.039(2) -0.0023(16) -0.0009(18) -0.0106(17)
  N13 0.105(5) 0.048(3) 0.023(3) 0.029(3) 0.012(3) -0.004(2)
  N14 0.107(5) 0.042(3) 0.051(3) 0.013(3) 0.025(3) -0.019(3)
  O1A 0.080(11) 0.035(5) 0.063(4) -0.008(7) 0.019(4) -0.007(3)
  O1B 0.015(16) 0.029(18) 0.025(11) 0.004(13) 0.002(8) -0.004(8)
  O2A 0.078(10) 0.068(6) 0.053(5) 0.003(5) 0.008(5) -0.014(4)
  O2B 0.15(4) 0.083(13) 0.068(12) -0.023(14) 0.028(14) -0.024(10)
  O3A 0.088(6) 0.071(5) 0.075(6) -0.004(4) -0.027(5) -0.020(4)
  O3B 0.063(10) 0.056(9) 0.078(12) -0.019(8) -0.035(9) 0.004(8)
  O4A 0.036(5) 0.089(11) 0.050(6) -0.004(5) 0.008(4) -0.028(5)
  O4B 0.042(6) 0.066(9) 0.115(10) -0.006(5) -0.001(6) -0.010(7)
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
  W1 C1 . 2.172(5) ?
  W1 C2 . 2.158(5) ?
  W1 C3 . 2.169(5) ?
  W1 C4 . 2.156(5) ?
  W1 C5 . 2.164(5) ?
  W1 C6 . 2.172(4) ?
  W1 C7 . 2.171(5) ?
  W1 C8 . 2.161(5) ?
  Cu1 N1 . 2.222(4) yes
  Cu1 N2 2_446 1.992(4) yes
  Cu1 N3 1_455 1.990(4) yes
  Cu1 N9 . 2.014(4) yes
  Cu1 N10 . 2.022(4) yes
  Cu2 N7 . 2.644(5) yes
  Cu2 N11 . 2.024(4) yes
  Cu2 N12 . 2.019(4) yes
  Cu3 N8 . 2.500(4) yes
  Cu3 N13 . 2.011(6) yes
  Cu3 N14 . 2.012(6) yes
  C1 N1 . 1.142(6) ?
  C2 N2 . 1.147(6) ?
  C3 N3 . 1.140(6) ?
  C4 N4 . 1.156(6) ?
  C5 N5 . 1.143(7) ?
  C6 N6 . 1.142(6) ?
  C7 N7 . 1.148(6) ?
  C8 N8 . 1.150(7) ?
  C9 N9 . 1.484(7) ?
  C9 C10 . 1.504(8) ?
  C10 N10 . 1.471(6) ?
  C11 C12 . 1.476(8) ?
  C11 N11 . 1.490(6) ?
  C12 N12 . 1.479(6) ?
  C13 N13 . 1.479(8) ?
  C13 C14 . 1.483(11) ?
  C14 N14 . 1.484(9) ?
  N2 Cu1 2_446 1.992(4) ?
  N3 Cu1 1_655 1.990(4) ?
  C9 H9A . 0.9900 ?
  C9 H9B . 0.9900 ?
  C10 H10A . 0.9900 ?
  C10 H10B . 0.9900 ?
  C11 H11A . 0.9900 ?
  C11 H11B . 0.9900 ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  C13 H13A . 0.9900 ?
  C13 H13B . 0.9900 ?
  C14 H14A . 0.9900 ?
  C14 H14B . 0.9900 ?
  N9 H9C . 0.9200 ?
  N9 H9D . 0.9200 ?
  N10 H10C . 0.9200 ?
  N10 H10D . 0.9200 ?
  N11 H11C . 0.9200 ?
  N11 H11D . 0.9200 ?
  N12 H12C . 0.9200 ?
  N12 H12D . 0.9200 ?
  N13 H13C . 0.9200 ?
  N13 H13D . 0.9200 ?
  N14 H14C . 0.9200 ?
  N14 H14D . 0.9200 ?