#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008590.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_2008590 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 899 _journal_page_last 901 _publ_section_title ; Chloro(di-2-pyridylamine-N,N')(propionato-O,O')copper(II) monohydrate ; loop_ _publ_author_name 'Sujittra Youngme' 'Kandasamy Chinnakali' 'Suchada Chantrapromma' 'Hoong-Kun Fun' _chemical_formula_moiety 'C13 H14 ClCuN3 O2 , H2 O' _chemical_formula_sum 'C13 H16 Cl Cu N3 O3' _chemical_formula_iupac '[CuCl(C3 H5 O2 )(C10 H9 N3 )] , H2 O' _chemical_formula_weight 361.28 _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 7.3993(2) _cell_length_b 8.9006(2) _cell_length_c 11.7469(3) _cell_angle_alpha 101.6510(10) _cell_angle_beta 100.5400(10) _cell_angle_gamma 93.4480(10) _cell_volume 741.11(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.619 _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 Cu1 .12304(3) .06190(2) -.182616(19) .03271(10) Uani d . 1 . . Cu Cl1 .40234(7) .16227(6) -.24478(4) .03983(13) Uani d . 1 . . Cl O1 -.0390(2) -.00529(18) -.34492(13) .0469(4) Uani d . 1 . . O O2 -.0481(2) .21850(18) -.23494(13) .0464(4) Uani d . 1 . . O O1W -.2239(4) -.2762(3) -.5125(2) .0821(8) Uani d . 1 . . O H1W -.277(6) -.251(4) -.571(4) .094(13) Uiso d . 1 . . H H2W -.163(6) -.197(4) -.467(3) .095(13) Uiso d . 1 . . H N1 .1958(2) -.14258(18) -.16381(14) .0332(3) Uani d . 1 . . N N2 .1852(2) .15275(17) -.01117(13) .0305(3) Uani d . 1 . . N N3 .3087(2) -.06774(17) .04333(14) .0357(4) Uani d . 1 . . N H3A .3671 -.0998 .1027 .043 Uiso calc R 1 . . H C1 .1688(3) -.2561(2) -.26414(19) .0428(5) Uani d . 1 . . C H1 .1139 -.2334 -.3356 .051 Uiso calc R 1 . . H C2 .2186(3) -.4015(2) -.2648(2) .0483(5) Uani d . 1 . . C H2 .1990 -.4756 -.3352 .058 Uiso calc R 1 . . H C3 .2987(3) -.4362(2) -.1585(2) .0457(5) Uani d . 1 . . C H3B .3331 -.5345 -.1565 .055 Uiso calc R 1 . . H C4 .3270(3) -.3247(2) -.05645(19) .0400(4) Uani d . 1 . . C H4 .3804 -.3468 .0156 .048 Uiso calc R 1 . . H C5 .2747(3) -.1765(2) -.06113(17) .0316(4) Uani d . 1 . . C C6 .2680(2) .0826(2) .07193(16) .0296(4) Uani d . 1 . . C C7 .3180(3) .1585(2) .19142(17) .0371(4) Uani d . 1 . . C H7 .3764 .1078 .2476 .045 Uiso calc R 1 . . H C8 .2803(3) .3073(3) .22474(18) .0435(5) Uani d . 1 . . C H8 .3115 .3588 .3039 .052 Uiso calc R 1 . . H C9 .1943(3) .3816(2) .13840(19) .0430(5) Uani d . 1 . . C H9 .1683 .4834 .1587 .052 Uiso calc R 1 . . H C10 .1499(3) .3011(2) .02423(18) .0377(4) Uani d . 1 . . C H10 .0921 .3504 -.0330 .045 Uiso calc R 1 . . H C11 -.1034(3) .1233(3) -.33252(17) .0388(4) Uani d . 1 . . C C12 -.2445(3) .1543(3) -.4330(2) .0492(5) Uani d . 1 . . C H12A -.2067 .1140 -.5071 .059 Uiso calc R 1 . . H H12B -.3619 .0985 -.4346 .059 Uiso calc R 1 . . H C13 -.2718(4) .3202(3) -.4256(3) .0658(8) Uani d . 1 . . C H13A -.3614 .3305 -.4932 .099 Uiso calc R 1 . . H H13B -.1566 .3767 -.4246 .099 Uiso calc R 1 . . H H13C -.3149 .3603 -.3543 .099 Uiso calc R 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 .03955(15) .03077(14) .02712(14) .00763(9) .00112(9) .00851(9) Cl1 .0393(3) .0463(3) .0381(3) .0084(2) .00660(19) .0188(2) O1 .0554(9) .0431(8) .0366(8) .0081(7) -.0052(7) .0074(6) O2 .0519(9) .0473(8) .0385(8) .0192(7) .0008(7) .0093(6) O1W .114(2) .0576(13) .0580(13) .0061(12) -.0232(13) .0104(10) N1 .0401(8) .0280(7) .0316(8) .0052(6) .0047(6) .0081(6) N2 .0345(8) .0313(8) .0269(7) .0069(6) .0055(6) .0085(6) N3 .0450(9) .0323(8) .0290(8) .0097(7) -.0003(7) .0103(6) C1 .0532(12) .0375(10) .0349(10) .0057(9) .0033(9) .0065(8) C2 .0567(13) .0353(11) .0474(12) .0049(9) .0085(10) -.0018(9) C3 .0517(12) .0289(10) .0574(13) .0083(9) .0108(10) .0103(9) C4 .0425(11) .0323(10) .0464(11) .0067(8) .0046(9) .0144(8) C5 .0309(8) .0303(9) .0344(9) .0043(7) .0044(7) .0102(7) C6 .0297(8) .0311(9) .0294(9) .0050(7) .0062(7) .0091(7) C7 .0425(10) .0396(10) .0303(9) .0087(8) .0045(8) .0112(8) C8 .0521(12) .0459(11) .0298(9) .0101(9) .0069(9) .0016(8) C9 .0529(12) .0358(10) .0403(11) .0136(9) .0100(9) .0052(8) C10 .0439(11) .0339(10) .0371(10) .0113(8) .0060(8) .0121(8) C11 .0354(10) .0511(12) .0300(9) .0047(8) .0029(8) .0125(8) C12 .0495(13) .0617(14) .0353(11) .0144(11) .0007(9) .0124(10) C13 .0747(19) .0609(16) .0582(16) .0187(14) -.0058(13) .0179(13) 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 N2 . 1.970(2) yes Cu1 N1 . 1.972(2) yes Cu1 O1 . 2.012(2) yes Cu1 O2 . 2.0490(10) yes Cu1 Cl1 . 2.4890(10) yes O1 C11 . 1.258(3) yes O2 C11 . 1.262(2) yes O1W H1W . .80(4) ? O1W H2W . .84(4) ? N1 C5 . 1.341(2) ? N1 C1 . 1.363(3) ? N2 C6 . 1.338(2) ? N2 C10 . 1.358(2) ? N3 C5 . 1.373(2) ? N3 C6 . 1.378(2) ? N3 H3A . .8600 ? C1 C2 . 1.366(3) ? C1 H1 . .9300 ? C2 C3 . 1.383(3) ? C2 H2 . .9300 ? C3 C4 . 1.367(3) ? C3 H3B . .9300 ? C4 C5 . 1.406(2) ? C4 H4 . .9300 ? C6 C7 . 1.400(3) ? C7 C8 . 1.364(3) ? C7 H7 . .9300 ? C8 C9 . 1.399(3) ? C8 H8 . .9300 ? C9 C10 . 1.357(3) ? C9 H9 . .9300 ? C10 H10 . .9300 ? C11 C12 . 1.508(3) ? C12 C13 . 1.490(3) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 H13A . .9600 ? C13 H13B . .9600 ? C13 H13C . .9600 ?