#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/25/2012551.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_2012551 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m179 _journal_page_last m181 _publ_section_title ; Aqua[bis(pyrimidin-2-yl-\kN)amine](carbonato-\k^2^O,O')copper(II) dihydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Albada, Gerard A. van' 'Mutikainen, Ilpo' 'Turpeinen, Urho' 'Reedijk, Jan' _chemical_formula_moiety 'C9 H9 Cu N5 O4 , 2H2 O' _chemical_formula_sum 'C9 H13 Cu N5 O6' _chemical_formula_iupac '[Cu (C8 H7 N5) (C O3) (H2 O)] , 2H2 O' _chemical_formula_weight 350.78 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.8520(12) _cell_length_b 12.897(3) _cell_length_c 16.801(3) _cell_angle_alpha 90 _cell_angle_beta 90.87(3) _cell_angle_gamma 90 _cell_volume 1267.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.838 _diffrn_ambient_temperature 193(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 Cu1 .35416(5) .38080(2) .171674(18) .01520(17) Uani d . 1 . . Cu N111 .3810(3) .32871(15) .06179(11) .0171(4) Uani d . 1 . . N C112 .5540(4) .35070(18) .01255(13) .0165(5) Uani d . 1 . . C N113 .5843(4) .30800(16) -.05875(12) .0211(4) Uani d . 1 . . N C114 .4333(4) .2366(2) -.08194(15) .0237(5) Uani d . 1 . . C H11B .4515 .2043 -.1323 .028 Uiso calc R 1 . . H C115 .2501(4) .2076(2) -.03531(15) .0240(5) Uani d . 1 . . C H11C .1441 .1562 -.0526 .029 Uiso calc R 1 . . H C116 .2290(4) .25626(19) .03647(15) .0214(5) Uani d . 1 . . C H11D .1044 .2388 .0695 .026 Uiso calc R 1 . . H N1 .7196(3) .42252(15) .03229(11) .0181(4) Uani d . 1 . . N H1 .8218 .4320 -.0049 .022 Uiso calc R 1 . . H N121 .6128(3) .47737(14) .16102(11) .0152(4) Uani d . 1 . . N C122 .7550(4) .48205(17) .09914(13) .0155(5) Uani d . 1 . . C N123 .9398(3) .54366(15) .09508(11) .0176(4) Uani d . 1 . . N C124 .9850(4) .60329(18) .15832(15) .0199(5) Uani d . 1 . . C H12C 1.1149 .6474 .1574 .024 Uiso calc R 1 . . H C125 .8504(4) .60323(19) .22492(15) .0208(5) Uani d . 1 . . C H12D .8853 .6457 .2697 .025 Uiso calc R 1 . . H C126 .6630(4) .53878(18) .22355(13) .0183(5) Uani d . 1 . . C H12E .5658 .5376 .2683 .022 Uiso calc R 1 . . H C1 .0550(4) .36856(17) .26314(14) .0174(5) Uani d . 1 . . C O4 .2387(3) .42356(13) .27722(9) .0196(4) Uani d . 1 . . O O5 .0527(3) .32572(13) .19326(10) .0191(4) Uani d . 1 . . O O6 -.1036(3) .35672(14) .31162(10) .0235(4) Uani d . 1 . . O O1 .5747(3) .24475(14) .21689(11) .0253(4) Uani d D 1 . . O H11 .685(3) .275(2) .2393(16) .030 Uiso d D 1 . . H H12 .623(5) .210(2) .1792(13) .030 Uiso d D 1 . . H O2 .6791(4) .07989(17) .10284(12) .0367(5) Uani d D 1 . . O H21 .729(6) .076(3) .0569(9) .044 Uiso d D 1 . . H H22 .733(6) .0297(19) .1281(16) .044 Uiso d D 1 . . H O3 .7592(4) .0221(2) -.06045(14) .0507(6) Uani d D 1 . . O H32 .803(6) .060(3) -.0975(16) .061 Uiso d D 1 . . H H31 .643(5) -.008(3) -.077(2) .061 Uiso d 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 .0142(2) .0161(2) .0153(2) -.00217(11) .00032(15) -.00093(11) N111 .0173(10) .0168(10) .0173(9) -.0025(7) -.0021(7) .0000(8) C112 .0176(11) .0130(10) .0187(11) .0009(9) -.0010(9) .0026(9) N113 .0246(11) .0206(11) .0180(10) -.0042(8) .0007(8) -.0036(8) C114 .0302(13) .0230(13) .0179(12) -.0040(10) -.0019(10) -.0034(10) C115 .0275(13) .0221(13) .0224(12) -.0084(10) -.0044(10) -.0032(10) C116 .0197(12) .0215(12) .0231(12) -.0050(9) -.0007(9) .0007(10) N1 .0190(10) .0197(11) .0156(10) -.0057(8) .0040(7) -.0038(8) N121 .0167(9) .0122(9) .0168(9) .0019(7) -.0006(7) .0001(7) C122 .0163(11) .0117(10) .0185(11) .0019(8) -.0014(9) .0000(8) N123 .0198(10) .0134(9) .0197(10) -.0031(8) .0010(8) -.0024(8) C124 .0219(12) .0162(11) .0216(12) -.0027(9) -.0010(9) -.0012(9) C125 .0246(13) .0164(12) .0214(13) -.0012(9) -.0002(10) -.0034(9) C126 .0211(12) .0165(12) .0173(11) .0021(9) .0021(9) -.0010(9) C1 .0157(12) .0127(11) .0237(12) .0045(8) -.0019(9) .0040(9) O4 .0172(8) .0219(9) .0196(8) -.0010(7) .0015(6) -.0014(7) O5 .0155(8) .0214(9) .0203(8) -.0023(6) -.0003(6) .0002(7) O6 .0200(9) .0261(9) .0245(9) .0010(7) .0049(7) .0039(7) O1 .0191(9) .0217(9) .0348(11) -.0022(7) -.0050(7) .0032(7) O2 .0438(12) .0353(12) .0311(11) .0082(9) .0018(9) .0030(9) O3 .0495(14) .0605(16) .0421(13) -.0113(12) -.0032(10) .0212(11) 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 O1 . 2.3004(18) yes Cu1 O4 . 1.9852(17) yes Cu1 O5 . 1.9410(16) yes Cu1 N111 . 1.973(2) yes Cu1 N121 . 1.971(2) yes Cu1 C1 . 2.352(3) ? N111 C112 . 1.347(3) ? N111 C116 . 1.354(3) ? C112 N113 . 1.333(3) ? C112 N1 . 1.377(3) ? N113 C114 . 1.330(3) ? C114 C115 . 1.389(4) ? C114 H11B . .9500 ? C115 C116 . 1.367(4) ? C115 H11C . .9500 ? C116 H11D . .9500 ? N1 C122 . 1.373(3) ? N1 H1 . .8800 ? N121 C126 . 1.345(3) ? N121 C122 . 1.343(3) ? C122 N123 . 1.345(3) ? N123 C124 . 1.335(3) ? C124 C125 . 1.378(4) ? C124 H12C . .9500 ? C125 C126 . 1.376(4) ? C125 H12D . .9500 ? C126 H12E . .9500 ? C1 O6 . 1.253(3) ? C1 O5 . 1.298(3) ? C1 O4 . 1.307(3) ? O1 H11 . .836(10) ? O1 H12 . .832(10) ? O2 H21 . .830(10) ? O2 H22 . .833(10) ? O3 H32 . .834(10) ? O3 H31 . .831(10) ? _cod_database_code 2012551