#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008562.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_2008562 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 921 _journal_page_last 923 _publ_section_title ; (C~2~H~10~N~2~)[Co(H~2~O)~6~](HPO~4~)~2~: a supramolecular three-dimensional hydrogen-bonding network ; loop_ _publ_author_name 'Yongkui Shan' 'Songping D. Huang' _chemical_formula_sum 'C2 H24 Co N2 O14 P2' _chemical_formula_iupac '(C2 H10 N2) [Co (H2 O)6] (H P O4)2' _chemical_formula_weight 421.10 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _cell_length_a 6.2578(5) _cell_length_b 16.3520(10) _cell_length_c 14.8190(10) _cell_angle_alpha 90 _cell_angle_beta 91.2550(10) _cell_angle_gamma 90 _cell_volume 1516.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296.0(10) _exptl_crystal_density_diffrn 1.85 _diffrn_ambient_temperature 296.0(10) 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_calc_attached_atom _atom_site_refinement_flags Co1 .5 .5 .5 .0186(2) Uani d ? S Co2 .5 .5 0 .0179(2) Uani d ? S P1 .0879(2) .24717(7) .00550(6) .0166(2) Uani d ? . P2 -.0857(2) .08181(6) .25161(6) .0146(2) Uani d ? . O1 -.0301(5) .2365(2) .0999(2) .0263(8) Uani d ? . O2 .3269(4) .2464(2) .0268(2) .0290(8) Uani d ? . O3 .0113(4) .3301(2) -.0299(2) .0196(7) Uani d ? . O4 .0171(5) .1774(2) -.0558(2) .0250(8) Uani d ? . O5 .0083(5) .1617(2) .2993(2) .0258(8) Uani d ? . O6 -.0040(4) .0067(2) .3018(2) .0215(8) Uani d ? . O7 -.3278(4) .0867(2) .2507(2) .0239(8) Uani d ? . O8 .0026(4) .0870(2) .1562(2) .0191(7) Uani d ? . O9 .2026(4) .4710(2) .4458(2) .0307(9) Uani d ? . O10 .6084(5) .5208(2) .3712(2) .0344(9) Uani d ? . O11 .4047(5) .6225(2) .5140(2) .0390(10) Uani d ? . O12 .2043(5) .4628(2) .0428(2) .0318(9) Uani d ? . O13 .5964(6) .3769(2) .0004(3) .0610(10) Uani d ? . O14 .5969(5) .5122(3) .1328(2) .0530(10) Uani d ? . N1 .1001(7) .3505(2) .2578(3) .0320(10) Uani d ? . N2 .4074(6) .2129(2) .2144(3) .0340(10) Uani d ? . C1 .3363(8) .3584(3) .2501(3) .0350(10) Uani d ? . C2 .4582(8) .2823(3) .2740(3) .0380(10) Uani d ? . H1 .0490 .3099 .2168 .038 Uiso c ? . H2 .0667 .3351 .3176 .038 Uiso c ? . H3 .0342 .4014 .2437 .038 Uiso c ? . H4 .3645 .4050 .2885 .045 Uiso c ? . H5 .3872 .3812 .1894 .045 Uiso c ? . H6 .6066 .2936 .2705 .045 Uiso c ? . H7 .4254 .2673 .3341 .045 Uiso c ? . H8 .5130 .1716 .2223 .041 Uiso c ? . H9 .4050 .2309 .1534 .041 Uiso c ? . H10 .2713 .1914 .2288 .041 Uiso c ? . H11 .1370 .4210 .4580 .045 Uiso c ? . H12 .0999 .5042 .4191 .045 Uiso c ? . H13 .5001 .5454 .3272 .045 Uiso c ? . H14 .7482 .5406 .3578 .045 Uiso c ? . H15 .4886 .6647 .5018 .045 Uiso c ? . H16 .2652 .6431 .5235 .045 Uiso c ? . H17 .1106 .4772 .0823 .045 Uiso c ? . H18 .1421 .4171 .0215 .045 Uiso c ? . H19 .4941 .3240 .0060 .045 Uiso c ? . H20 .7213 .3616 -.0225 .045 Uiso c ? . H21 .7284 .4988 .1650 .045 Uiso c ? . H22 .5040 .5360 .1794 .045 Uiso 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 Co1 .0155(5) .0183(4) .0219(4) -.0017(3) -.0006(3) .0047(4) Co2 .0149(4) .0200(4) .0188(4) -.0002(3) .0007(3) -.0034(3) P1 .0178(5) .0137(5) .0184(5) .0004(4) -.0004(4) .0021(5) P2 .0152(5) .0151(5) .0136(5) -.0008(4) -.0003(4) .0009(4) O1 .037(2) .020(2) .0220(10) .0000(10) .0060(10) .0020(10) O2 .018(2) .023(2) .045(2) .0000(10) -.0020(10) .003(2) O3 .026(2) .0150(10) .0190(10) .0030(10) .0000(10) .0020(10) O4 .033(2) .020(2) .023(2) .0000(10) -.0020(10) -.0030(10) O5 .040(2) .018(2) .019(2) -.0110(10) -.0010(10) -.0030(10) O6 .021(2) .0200(10) .024(2) -.0010(10) -.0020(10) .0070(10) O7 .0160(10) .032(2) .0240(10) .0030(10) .0000(10) .0020(10) O8 .022(2) .0210(10) .0140(10) .0000(10) .0030(10) .0000(10) O9 .021(2) .024(2) .046(2) -.0040(10) -.0110(10) .0130(10) O10 .021(2) .054(2) .028(2) -.0090(10) .0020(10) .015(2) O11 .022(2) .019(2) .077(3) .0010(10) .009(2) .006(2) O12 .022(2) .036(2) .038(2) -.0100(10) .0120(10) -.016(2) O13 .029(2) .022(2) .133(4) .004(2) .031(2) .004(2) O14 .022(2) .111(4) .024(2) .011(2) -.0050(10) -.026(2) N1 .042(2) .022(2) .032(2) .005(2) .002(2) .000(2) N2 .035(2) .031(2) .036(2) .006(2) -.005(2) -.002(2) C1 .036(3) .021(2) .048(3) -.005(2) .011(2) -.004(2) C2 .037(3) .038(3) .037(3) -.002(2) -.009(2) -.006(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 O9 . . 2.066(3) yes Co1 O9 . 3_666 2.066(3) no Co1 O10 . . 2.068(3) yes Co1 O10 . 3_666 2.068(3) no Co1 O11 . . 2.102(3) yes Co1 O11 . 3_666 2.102(3) no Co2 O12 . . 2.061(3) yes Co2 O12 . 3_665 2.061(3) no Co2 O13 . . 2.101(3) yes Co2 O13 . 3_665 2.101(3) no Co2 O14 . . 2.056(3) yes Co2 O14 . 3_665 2.056(3) no P1 O1 . . 1.605(3) yes P1 O2 . . 1.522(3) yes P1 O3 . . 1.528(3) yes P1 O4 . . 1.519(3) yes P2 O5 . . 1.591(3) no P2 O6 . . 1.519(3) no P2 O7 . . 1.517(3) no P2 O8 . . 1.532(3) no O9 H11 . . .94 no O9 H12 . . .92 no O10 H13 . . 1.01 no O10 H14 . . .96 no O11 H15 . . .89 no O11 H16 . . .95 no O12 H17 . . .87 no O12 H18 . . .90 no O13 H19 . . 1.08 no O13 H20 . . .89 no O14 H21 . . .97 no O14 H22 . . .99 no N1 C1 . . 1.491(6) yes N1 H1 . . .95 no N1 H2 . . .95 no N1 H3 . . .95 no N2 C2 . . 1.469(6) yes N2 H8 . . .95 no N2 H9 . . .95 no N2 H10 . . .95 no C1 C2 . . 1.499(7) yes C1 H4 . . .97 no C1 H5 . . 1.03 no C2 H6 . . .95 no C2 H7 . . .95 no