#------------------------------------------------------------------------------
#$Date: 2009-12-10 16:47:15 +0000 (Thu, 10 Dec 2009) $
#$Revision: 936 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012346.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_2012346
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2001
_journal_volume                  57
_journal_page_first              1242
_journal_page_last               1244
_publ_section_title
;
A three-dimensional porous framework complex,
poly{[bis(ethylenediamine)copper(II)] [potassium hexacyanocobalt(III)]}
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
'Li, Baolong'
'Shen, Xiaoping'
'Zou, Jianzhong'
'Xu, Zheng'
'Yu, Kaibei'
_chemical_formula_moiety         'C4 H16 Cu N4 2+ , C6 Co N6 3- , K +'
_chemical_formula_sum            'C10 H16 Co Cu K N10'
_chemical_formula_iupac          '[Cu (C2 H8 N2)2] [K Co (CN)6]'
_chemical_formula_weight         437.90
_symmetry_cell_setting           Monoclinic
_cell_length_a                   8.391(2)
_cell_length_b                   16.866(3)
_cell_length_c                   11.791(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.91(2)
_cell_angle_gamma                90
_cell_volume                     1648.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_exptl_crystal_density_diffrn    1.764
_diffrn_ambient_temperature      295(2)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0 0 0 .03702(13) Uani d S 1 . . Cu
Co -0.5 -.11561(2) -0.25 .01809(11) Uani d S 1 . . Co
K -0.5 .14220(4) -0.25 .02579(14) Uani d S 1 . . K
N1 0.1150(2) .08553(11) -0.07137(15) .0381(5) Uani d P 1 A 1 N
H1A 0.2174 .0898 -0.0355 .046 Uiso calc PR .535(4) A 1 H
H1B 0.1164 .0748 -0.1460 .046 Uiso calc PR .535(4) A 1 H
N2 -0.1205(2) .08848(12) 0.05931(17) .0472(6) Uani d P 1 A 1 N
H2A -0.2240 .0876 0.0247 .057 Uiso calc PR .535(4) A 1 H
H2B -0.1192 .0824 0.1353 .057 Uiso calc PR .535(4) A 1 H
C1 0.0287(10) .1575(5) -0.0597(9) .055(2) Uani d P .535(4) A 1 C
H1C 0.1037 .2015 -0.0559 .066 Uiso calc PR .535(4) A 1 H
H1D -0.0509 .1647 -0.1279 .066 Uiso calc PR .535(4) A 1 H
C2 -0.0510(12) .1605(6) 0.0384(7) .056(2) Uani d P .535(4) A 1 C
H2C 0.0261 .1754 0.1050 .068 Uiso calc PR .535(4) A 1 H
H2D -0.1341 .2010 0.0268 .068 Uiso calc PR .535(4) A 1 H
H1A' 0.2219 .0765 -0.0563 .046 Uiso calc PR .465(4) A 2 H
H1B' 0.0853 .0840 -0.1480 .046 Uiso calc PR .465(4) A 2 H
H2A' -0.2265 .0769 0.0496 .057 Uiso calc PR .465(4) A 2 H
H2B' -0.0861 .0951 0.1349 .057 Uiso calc PR .465(4) A 2 H
C1' 0.0804(10) .1669(7) -0.0284(9) .044(2) Uani d P .465(4) A 2 C
H1'1 0.0912 .2067 -0.0860 .053 Uiso calc PR .465(4) A 2 H
H1'2 0.1542 .1795 0.0409 .053 Uiso calc PR .465(4) A 2 H
C2' -0.0944(12) .1636(7) -0.0039(7) .0413(18) Uani d P .465(4) A 2 C
H2'1 -0.1154 .2090 0.0420 .050 Uiso calc PR .465(4) A 2 H
H2'2 -0.1686 .1655 -0.0756 .050 Uiso calc PR .465(4) A 2 H
N3 -0.2401(2) -.24183(11) -0.24466(15) .0451(5) Uani d . 1 . . N
N4 -0.49330(19) -.11768(12) 0.00952(13) .0366(4) Uani d . 1 . . N
N5 -0.2312(2) .00773(11) -0.20865(17) .0384(4) Uani d . 1 . . N
C3 -0.3384(2) -.19515(11) -0.24350(15) .0267(4) Uani d . 1 . . C
C4 -0.4945(2) -.11660(11) -0.08784(15) .0241(4) Uani d . 1 . . C
C5 -0.3349(2) -.03750(11) -0.22782(14) .0234(4) Uani d . 1 . . C
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 .0317(2) .0334(2) .0518(2) .00252(15) .02479(17) .00547(16)
Co .01755(18) .01938(18) .01787(17) 0 .00438(12) 0
K .0281(3) .0260(3) .0241(3) 0 .0067(2) 0
N1 .0324(10) .0466(12) .0372(9) -.0069(8) .0115(7) .0009(8)
N2 .0463(12) .0492(13) .0516(12) .0145(10) .0249(9) .0086(10)
C1 .053(5) .030(4) .086(6) -.005(3) .023(4) .014(4)
C2 .066(6) .044(4) .063(6) -.003(4) .022(4) -.011(5)
C1' .035(5) .039(4) .061(5) -.018(3) .012(3) -.007(3)
C2' .047(5) .034(3) .043(5) .012(3) .008(3) .011(4)
N3 .0456(11) .0461(11) .0437(11) .0194(10) .0077(9) -.0019(10)
N4 .0382(10) .0498(12) .0227(9) .0014(8) .0072(7) .0024(7)
N5 .0351(10) .0367(10) .0448(11) -.0108(8) .0112(8) -.0062(8)
C3 .0270(9) .0283(10) .0248(9) .0028(8) .0042(7) -.0005(8)
C4 .0200(8) .0262(9) .0262(10) .0020(7) .0042(7) .0004(7)
C5 .0249(9) .0248(9) .0215(8) .0013(8) .0068(7) -.0013(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
Cu N2 5 1.9895(19) yes
Cu N2 . 1.9895(19) yes
Cu N1 . 1.9928(18) yes
Cu N1 5 1.9928(18) yes
Co C5 2_454 1.9001(19) yes
Co C5 . 1.9001(19) yes
Co C3 . 1.9004(19) yes
Co C3 2_454 1.9004(19) yes
Co C4 . 1.9056(18) yes
Co C4 2_454 1.9056(18) yes
K N3 4_454 2.8158(18) yes
K N3 3_455 2.8158(18) yes
K N4 6 2.8746(16) yes
K N4 5_455 2.8746(16) yes
K N5 2_454 3.183(2) yes
K N5 . 3.183(2) yes
K C5 . 3.326(2) yes
K C5 2_454 3.326(2) yes
N1 C1 . 1.431(10) no
N1 H1A . .9000 no
N1 H1B . .9000 no
N2 C2 . 1.386(11) no
N2 H2A . .9000 no
N2 H2B . .9000 no
C1 C2 . 1.424(15) no
C1 H1C . .9700 no
C1 H1D . .9700 no
C2 H2C . .9700 no
C2 H2D . .9700 no
C1' C2' . 1.539(15) no
C1' H1'1 . .9700 no
C1' H1'2 . .9700 no
C2' H2'1 . .9700 no
C2' H2'2 . .9700 no
N3 C3 . 1.142(2) no
N3 K 3_545 2.8158(18) no
N4 C4 . 1.147(2) no
N4 K 5_455 2.8746(16) no
N5 C5 . 1.153(2) no