#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202159.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_2202159 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first m17 _journal_page_last m19 _publ_section_title ; Aquadichloro(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N')copper(II) ; loop_ _publ_author_name 'Lemoine, Pascale' 'Viossat, Bernard' 'Daran, Jean-Claude' _chemical_formula_moiety 'C14 H14 Cl2 Cu1 N2 O1' _chemical_formula_sum 'C14 H14 Cl2 Cu1 N2 O1' _chemical_formula_iupac '[Cu Cl2 (C14 H12 N2) (H2O)]' _chemical_formula_weight 360.71 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.4620(10) _cell_length_b 8.0930(10) _cell_length_c 9.8230(10) _cell_angle_alpha 90.00 _cell_angle_beta 105.380(10) _cell_angle_gamma 90.00 _cell_volume 725.30(10) _cell_formula_units_Z 2 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.652 _exptl_crystal_density_meas 1.63(2) _diffrn_ambient_temperature 180(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 0.15881(2) 0.220674(18) 0.19145(2) 0.01179(7) Uani d . 1 . . Cu Cl1 0.05817(6) -0.02625(6) 0.23519(5) 0.01767(12) Uani d . 1 . . Cl Cl2 0.18241(6) 0.50374(6) 0.19125(5) 0.01946(12) Uani d . 1 . . Cl OW1 -0.00771(18) 0.2446(2) 0.02469(15) 0.0195(3) Uani d . 1 . . O N1 0.31411(17) 0.2231(2) 0.37350(15) 0.0128(3) Uani d . 1 . . N C2 0.2898(3) 0.2593(2) 0.4977(2) 0.0158(4) Uani d . 1 . . C C3 0.4097(3) 0.2829(3) 0.6175(2) 0.0189(5) Uani d . 1 . . C C4 0.5498(3) 0.2745(3) 0.6073(2) 0.0195(5) Uani d . 1 . . C C5 0.7203(2) 0.2218(3) 0.4567(2) 0.0235(4) Uani d . 1 . . C C6 0.7400(3) 0.1813(3) 0.3303(3) 0.0234(5) Uani d . 1 . . C C7 0.6322(3) 0.1035(3) 0.0778(3) 0.0237(5) Uani d . 1 . . C C8 0.5093(3) 0.0765(3) -0.0298(3) 0.0220(5) Uani d . 1 . . C C9 0.3682(3) 0.0996(3) -0.0091(2) 0.0174(4) Uani d . 1 . . C N10 0.3519(2) 0.1454(2) 0.11619(18) 0.0138(4) Uani d . 1 . . N C11 0.4741(3) 0.1697(2) 0.2252(2) 0.0145(4) Uani d . 1 . . C C12 0.6164(3) 0.1528(3) 0.2105(2) 0.0181(5) Uani d . 1 . . C C13 0.5768(2) 0.2363(3) 0.47618(19) 0.0176(4) Uani d . 1 . . C C14 0.4533(2) 0.2103(3) 0.36087(18) 0.0136(4) Uani d . 1 . . C C15 0.1362(3) 0.2746(3) 0.5066(2) 0.0222(5) Uani d . 1 . . C C16 0.2336(3) 0.0715(3) -0.1262(2) 0.0244(5) Uani d . 1 . . C HW1 -0.013(4) 0.320(4) -0.024(4) 0.037(2) Uiso d . 1 . . H HW2 -0.037(4) 0.171(4) -0.020(4) 0.037(2) Uiso d . 1 . . H H3 0.388(4) 0.311(4) 0.709(3) 0.037(2) Uiso d . 1 . . H H4 0.629(4) 0.291(4) 0.686(3) 0.037(2) Uiso d . 1 . . H H5 0.784(4) 0.249(4) 0.522(3) 0.037(2) Uiso d . 1 . . H H6 0.824(4) 0.173(4) 0.318(3) 0.037(2) Uiso d . 1 . . H H7 0.730(5) 0.094(4) 0.068(4) 0.037(2) Uiso d . 1 . . H H8 0.514(4) 0.037(4) -0.117(4) 0.037(2) Uiso d . 1 . . H H151 0.132(4) 0.314(4) 0.592(3) 0.037(2) Uiso d . 1 . . H H152 0.095(4) 0.180(5) 0.497(3) 0.037(2) Uiso d . 1 . . H H153 0.091(4) 0.344(4) 0.433(3) 0.037(2) Uiso d . 1 . . H H161 0.163(4) -0.012(4) -0.105(3) 0.037(2) Uiso d . 1 . . H H162 0.253(4) 0.027(4) -0.212(3) 0.037(2) Uiso d . 1 . . H H163 0.185(4) 0.175(4) -0.148(3) 0.037(2) Uiso 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 0.01057(13) 0.01366(12) 0.00996(11) 0.00022(10) 0.00064(7) 0.00025(9) Cl1 0.0217(3) 0.0154(2) 0.0154(2) -0.00353(19) 0.00407(18) 0.00025(18) Cl2 0.0223(3) 0.0131(2) 0.0182(2) -0.00076(19) -0.00300(19) 0.00130(17) OW1 0.0217(9) 0.0156(8) 0.0159(7) -0.0035(7) -0.0041(6) 0.0015(6) N1 0.0128(9) 0.0128(7) 0.0124(7) -0.0003(8) 0.0025(5) 0.0011(7) C2 0.0192(13) 0.0136(10) 0.0145(9) 0.0006(7) 0.0046(8) -0.0014(7) C3 0.0221(15) 0.0192(10) 0.0143(10) 0.0018(9) 0.0031(9) -0.0006(8) C4 0.0189(14) 0.0192(10) 0.0156(10) 0.0021(8) -0.0037(8) -0.0013(7) C5 0.0110(11) 0.0289(11) 0.0255(10) -0.0010(11) -0.0041(7) -0.0015(11) C6 0.0110(13) 0.0279(13) 0.0308(12) 0.0031(8) 0.0046(9) 0.0026(9) C7 0.0197(15) 0.0286(11) 0.0267(12) 0.0040(9) 0.0131(10) 0.0013(9) C8 0.0234(15) 0.0258(13) 0.0208(12) 0.0028(9) 0.0128(9) -0.0007(8) C9 0.0192(13) 0.0183(9) 0.0156(10) -0.0007(8) 0.0064(8) 0.0005(8) N10 0.0113(11) 0.0158(8) 0.0151(8) 0.0006(6) 0.0047(7) 0.0010(6) C11 0.0136(12) 0.0124(9) 0.0168(9) -0.0005(7) 0.0028(8) 0.0009(7) C12 0.0134(13) 0.0208(10) 0.0210(11) 0.0011(8) 0.0062(8) 0.0021(8) C13 0.0172(12) 0.0147(9) 0.0188(9) 0.0015(9) 0.0010(7) 0.0025(9) C14 0.0125(10) 0.0113(8) 0.0162(8) 0.0009(9) 0.0024(7) 0.0018(8) C15 0.0168(14) 0.0328(13) 0.0173(10) 0.0003(9) 0.0051(9) -0.0048(9) C16 0.0236(16) 0.0352(14) 0.0147(11) -0.0021(10) 0.0055(9) -0.0055(8) 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 OW1 . 1.9582(15) yes Cu1 N1 . 1.9911(15) yes Cu1 N10 . 2.230(2) yes Cu1 Cl2 . 2.3017(5) yes Cu1 Cl1 . 2.3026(6) yes N1 C2 . 1.333(3) no N1 C14 . 1.359(3) no C2 C3 . 1.415(3) no C2 C15 . 1.484(4) no C3 C4 . 1.357(4) no C4 C13 . 1.412(3) no C5 C6 . 1.344(3) no C5 C13 . 1.425(3) no C6 C12 . 1.441(3) no C7 C8 . 1.365(4) no C7 C12 . 1.409(3) no C8 C9 . 1.415(4) no C9 N10 . 1.332(3) no C9 C16 . 1.490(4) no N10 C11 . 1.366(3) no C11 C12 . 1.398(4) no C11 C14 . 1.436(3) no C13 C14 . 1.411(3) no