#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200541.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_2200541 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m380 _journal_page_last m381 _publ_section_title ; Bis(pyridine-2,4-dicarboxylato)copper(II) dihydrate ; loop_ _publ_author_name 'Liang, Yucang' 'Hong, Maochun' 'Cao, Rong' 'Shi, Qian' _chemical_name_common 'C14 H12 Cu N2 O10' _chemical_formula_moiety 'C14 H8 Cu N2 O8, 2H2 O' _chemical_formula_sum 'C14 H12 Cu N2 O10' _chemical_formula_iupac '[Cu (C7 H4 N O4)2], 2H2 O' _chemical_formula_weight 431.80 _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 7.212(3) _cell_length_b 10.139(3) _cell_length_c 11.337(5) _cell_angle_alpha 73.67(3) _cell_angle_beta 82.67(3) _cell_angle_gamma 85.04(3) _cell_volume 787.8(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.820 _diffrn_ambient_temperature 293(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 1.27541(5) 1.49224(3) .25191(3) .03307(15) Uani d . 1 . . Cu O1 1.2538(3) 1.4647(2) .43016(17) .0368(5) Uani d . 1 . . O O2 1.2721(3) 1.5772(2) .56913(18) .0444(5) Uani d . 1 . . O O3 1.6457(4) 2.0310(2) .3902(2) .0534(6) Uani d . 1 . . O O4 1.5974(4) 2.1257(2) .1930(2) .0534(6) Uani d D 1 . . O H4A 1.607(6) 2.211(3) .208(4) .081(14) Uiso d D 1 . . H O5 1.2745(3) 1.5269(2) .07431(17) .0355(5) Uani d . 1 . . O O6 1.1984(3) 1.4340(2) -.06682(18) .0394(5) Uani d . 1 . . O O7 .9924(4) .8422(2) .3087(2) .0517(6) Uani d D 1 . . O H7A .979(6) .760(3) .291(4) .079(14) Uiso d D 1 . . H O8 1.0782(5) .9119(3) .1063(3) .0798(10) Uani d . 1 . . O O01 .9524(3) 1.6088(2) .26439(19) .0358(5) Uani d D 1 . . O H01A .907(5) 1.615(4) .193(2) .062(12) Uiso d D 1 . . H H01B .869(4) 1.555(3) .322(3) .064(12) Uiso d D 1 . . H O02 1.6122(3) 1.3612(2) .2347(2) .0435(5) Uani d D 1 . . O H02A 1.646(5) 1.362(4) .309(2) .063(12) Uiso d D 1 . . H H02B 1.686(5) 1.423(3) .176(3) .064(12) Uiso d D 1 . . H N1 1.3952(3) 1.6618(2) .2473(2) .0288(5) Uani d . 1 . . N N2 1.1834(3) 1.3128(2) .2575(2) .0300(5) Uani d . 1 . . N C11 1.2989(4) 1.5657(3) .4626(2) .0307(6) Uani d . 1 . . C C12 1.3909(4) 1.6795(3) .3611(2) .0280(6) Uani d . 1 . . C C13 1.4613(4) 1.7935(3) .3799(3) .0312(6) Uani d . 1 . . C H13A 1.4584 1.8035 .4592 .037 Uiso calc R 1 . . H C14 1.5364(4) 1.8928(3) .2778(3) .0301(6) Uani d . 1 . . C C15 1.5437(4) 1.8727(3) .1610(3) .0345(6) Uani d . 1 . . C H15A 1.5969 1.9368 .0918 .041 Uiso calc R 1 . . H C16 1.4709(4) 1.7564(3) .1490(2) .0323(6) Uani d . 1 . . C H16A 1.4744 1.7433 .0708 .039 Uiso calc R 1 . . H C17 1.6002(4) 2.0233(3) .2941(3) .0359(7) Uani d . 1 . . C C21 1.2142(4) 1.4312(3) .0412(2) .0306(6) Uani d . 1 . . C C22 1.1656(4) 1.3025(3) .1436(2) .0280(6) Uani d . 1 . . C C23 1.1163(4) 1.1824(3) .1244(3) .0327(6) Uani d . 1 . . C H23A 1.1007 1.1779 .0455 .039 Uiso calc R 1 . . H C24 1.0903(4) 1.0683(3) .2259(3) .0340(6) Uani d . 1 . . C C25 1.1122(4) 1.0791(3) .3419(3) .0364(7) Uani d . 1 . . C H25A 1.0970 1.0032 .4104 .044 Uiso calc R 1 . . H C26 1.1566(5) 1.2032(3) .3555(3) .0378(7) Uani d . 1 . . C H26A 1.1682 1.2109 .4340 .045 Uiso calc R 1 . . H C27 1.0492(5) .9338(3) .2068(3) .0409(7) 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 .0532(3) .0268(2) .0222(2) -.01591(16) -.00435(15) -.00754(14) O1 .0578(13) .0306(11) .0248(10) -.0177(9) -.0060(9) -.0068(8) O2 .0680(15) .0474(13) .0223(10) -.0271(11) -.0006(9) -.0114(9) O3 .0734(17) .0470(14) .0487(14) -.0196(12) -.0122(12) -.0202(11) O4 .0873(19) .0309(12) .0455(14) -.0212(12) -.0097(12) -.0100(11) O5 .0546(13) .0307(11) .0236(10) -.0155(9) -.0031(9) -.0079(8) O6 .0597(14) .0409(12) .0214(10) -.0145(10) -.0056(9) -.0108(9) O7 .0668(16) .0323(12) .0601(16) -.0182(11) .0061(12) -.0204(12) O8 .152(3) .0427(15) .0544(17) -.0150(17) -.0312(18) -.0180(13) O01 .0489(13) .0309(11) .0297(11) -.0141(9) -.0051(9) -.0076(9) O02 .0686(15) .0351(12) .0307(12) -.0225(11) -.0075(11) -.0083(10) N1 .0378(13) .0263(12) .0238(11) -.0054(10) -.0044(9) -.0077(9) N2 .0418(13) .0276(12) .0227(11) -.0091(10) -.0006(10) -.0092(10) C11 .0382(15) .0320(15) .0228(14) -.0086(12) -.0072(11) -.0050(12) C12 .0342(14) .0266(14) .0237(13) -.0042(11) -.0062(11) -.0055(11) C13 .0392(16) .0308(15) .0280(14) -.0063(12) -.0056(12) -.0129(12) C14 .0330(14) .0260(14) .0332(15) -.0049(11) -.0032(11) -.0103(12) C15 .0439(17) .0295(15) .0296(15) -.0092(13) .0005(12) -.0070(12) C16 .0452(16) .0292(15) .0242(14) -.0066(12) -.0023(12) -.0093(12) C17 .0359(16) .0357(16) .0394(17) -.0098(13) .0021(13) -.0158(14) C21 .0376(15) .0313(15) .0240(14) -.0059(12) -.0022(11) -.0086(12) C22 .0310(14) .0293(14) .0254(14) -.0060(11) -.0009(11) -.0098(11) C23 .0404(16) .0342(16) .0286(14) -.0057(12) -.0063(12) -.0149(12) C24 .0349(15) .0320(15) .0383(16) -.0035(12) -.0048(12) -.0139(13) C25 .0499(18) .0294(15) .0286(15) -.0104(13) .0038(12) -.0068(12) C26 .0553(19) .0353(16) .0251(14) -.0144(14) .0005(13) -.0105(13) C27 .0500(19) .0285(16) .0489(19) -.0008(14) -.0142(15) -.0144(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 O5 . 1.945(2) yes Cu O1 . 1.948(2) yes Cu N2 . 1.972(2) yes Cu N1 . 1.975(2) yes O1 C11 . 1.260(3) ? O2 C11 . 1.235(3) ? O2 O02 2_886 2.716(3) yes O2 O01 2_786 2.736(3) yes O3 C17 . 1.202(4) ? O4 C17 . 1.313(4) ? O4 O02 1_565 2.575(3) yes O4 H4A . .939(19) ? O5 C21 . 1.262(3) ? O6 C21 . 1.236(3) ? O6 O02 2_885 2.721(3) yes O6 O01 2_785 2.764(3) yes O7 C27 . 1.306(4) ? O7 O01 1_545 2.600(3) yes O7 H7A . .929(19) ? O8 C27 . 1.210(4) ? O01 H01A . .900(19) ? O01 H01B . .918(19) ? O02 H02A . .908(19) ? O02 H02B . .920(19) ? N1 C16 . 1.339(4) ? N1 C12 . 1.347(3) ? N2 C26 . 1.340(4) ? N2 C22 . 1.347(3) ? C11 C12 . 1.512(4) ? C12 C13 . 1.381(4) ? C13 C14 . 1.387(4) ? C13 H13A . .9300 ? C14 C15 . 1.390(4) ? C14 C17 . 1.504(4) ? C15 C16 . 1.379(4) ? C15 H15A . .9300 ? C16 H16A . .9300 ? C21 C22 . 1.516(4) ? C22 C23 . 1.378(4) ? C23 C24 . 1.390(4) ? C23 H23A . .9300 ? C24 C25 . 1.379(4) ? C24 C27 . 1.499(4) ? C25 C26 . 1.378(4) ? C25 H25A . .9300 ? C26 H26A . .9300 ? _cod_database_code 2200541