#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007252.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_2007252 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 606 _journal_page_last 608 _publ_section_title ; Diaquachlorobis(4-pyridinioacetate)copper(II) Perchlorate ; loop_ _publ_author_name 'Wu, Yu-Luan' 'Tong, Ye-Xiang' 'Chen, Xiao-Ming' 'Mak, Thomas C. W.' _chemical_formula_sum 'C14 H18 Cl2 Cu N2 O10' _chemical_formula_iupac '[CuCl(C7 H7 N O2)2 (H2 O)2](ClO4)' _chemical_formula_weight 508.74 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 13.186(6) _cell_length_b 5.2790(10) _cell_length_c 27.288(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1899.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.779 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0346 _refine_ls_wR_factor_obs .0773 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cu1 .32258(4) .87436(12) .3612 .0329(2) Uani d . 1 . Cu Cl1 .47474(8) 1.0686(2) .36302(7) .0329(3) Uani d . 1 . Cl O1w .1875(3) .7412(11) .3491(2) .062(2) Uani d . 1 . O H1wA .2070(3) .5836(11) .3299(2) .080 Uiso d R 1 . H H1wB .1368(3) .7550(11) .3681(2) .080 Uiso d R 1 . H O2w .3767(3) .5666(8) .4186(2) .0412(11) Uani d . 1 . O H2wA .3527(3) .4132(8) .4153(2) .080 Uiso d R 1 . H H2wB .4317(3) .6025(8) .4109(2) .080 Uiso d R 1 . H O11 .2658(3) 1.1081(8) .4116(2) .0356(9) Uani d . 1 . O O12 .1136(3) .9418(7) .4303(2) .0385(10) Uani d . 1 . O C11 .1811(4) 1.1022(9) .4338(2) .0268(11) Uani d . 1 . C C12 .1686(4) 1.3235(10) .4688(2) .0364(14) Uani d . 1 . C H12A .1724(4) 1.4783(10) .4505(2) .080 Uiso d R 1 . H H12B .2239(4) 1.3224(10) .4918(2) .080 Uiso d R 1 . H N1 .0722(3) 1.3197(8) .4963(2) .0280(10) Uani d . 1 . N C13 .0023(4) 1.4975(10) .4871(2) .0352(13) Uani d . 1 . C H13A .0144(4) 1.6220(10) .4621(2) .080 Uiso d R 1 . H C14 -.0856(4) 1.5035(11) .5133(2) .0394(14) Uani d . 1 . C H14A -.1365(4) 1.6284(11) .5062(2) .080 Uiso d R 1 . H C15 -.1021(5) 1.3286(11) .5499(2) .042(2) Uani d . 1 . C H15A -.1618(5) 1.3374(11) .5699(2) .080 Uiso d R 1 . H C16 -.0314(5) 1.1451(12) .5572(2) .045(2) Uani d . 1 . C H16A -.0443(5) 1.0142(12) .5808(2) .080 Uiso d R 1 . H C17 .0569(5) 1.1418(11) .5308(2) .0366(13) Uani d . 1 . C H17A .1075(5) 1.0150(11) .5370(2) .080 Uiso d R 1 . H O21 .3665(3) .6765(7) .3022(2) .0377(10) Uani d . 1 . O O22 .2598(3) .3440(8) .3032(2) .0477(11) Uani d . 1 . O C21 .3347(4) .4615(11) .2891(2) .0336(12) Uani d . 1 . C C22 .3979(4) .3297(11) .2495(2) .0349(13) Uani d . 1 . C H22A .3546(4) .2896(11) .2222(2) .080 Uiso d R 1 . H H22B .4240(4) .1735(11) .2623(2) .080 Uiso d R 1 . H N2 .4827(3) .4839(9) .2320(2) .0292(9) Uani d . 1 . N C23 .4662(5) .6610(12) .1975(2) .0382(14) Uani d . 1 . C H23A .4006(5) .6737(12) .1824(2) .080 Uiso d R 1 . H C24 .5428(5) .8192(12) .1833(2) .047(2) Uani d . 1 . C H24A .5308(5) .9485(12) .1592(2) .080 Uiso d R 1 . H C25 .6373(5) .7937(13) .2036(3) .048(2) Uani d . 1 . C H25A .6923(5) .8997(13) .1930(3) .080 Uiso d R 1 . H C26 .6518(5) .6119(14) .2394(3) .049(2) Uani d . 1 . C H26A .7169(5) .5952(14) .2548(3) .080 Uiso d R 1 . H C27 .5747(5) .4625(11) .2526(2) .0392(14) Uani d . 1 . C H27A .5854(5) .3354(11) .2772(2) .080 Uiso d R 1 . H Cl2 .20312(12) .6343(3) .61007(6) .0378(3) Uani d . 1 . Cl O1 .2016(4) .3687(8) .6184(2) .0593(13) Uani d . 1 . O O2 .2845(6) .7403(14) .6368(3) .108(3) Uani d . 1 . O O3 .2194(4) .6869(10) .5595(2) .0566(13) Uani d . 1 . O O4 .1090(5) .7398(12) .6242(2) .092(2) Uani d . 1 . O 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 .0261(3) .0389(3) .0336(3) -.0073(3) .0094(3) -.0138(4) Cl1 .0252(5) .0347(6) .0388(6) -.0025(4) .0043(7) -.0028(8) O1w .036(2) .091(4) .059(3) -.024(2) .019(2) -.036(3) O2w .045(2) .029(2) .049(3) -.008(2) .011(2) -.005(2) O11 .027(2) .038(2) .042(2) -.004(2) .013(2) -.012(2) O12 .041(2) .033(2) .042(2) -.011(2) .021(2) -.011(2) C11 .031(3) .021(2) .029(3) .002(2) .005(2) -.001(2) C12 .032(3) .032(3) .045(3) -.005(2) .015(2) -.012(3) N1 .034(2) .026(2) .024(2) .003(2) .006(2) -.006(2) C13 .037(3) .031(3) .037(3) .003(3) .006(3) .004(3) C14 .032(3) .039(3) .047(4) .005(3) .005(3) -.004(3) C15 .040(3) .048(4) .038(3) -.006(3) .016(3) -.015(3) C16 .065(4) .039(3) .032(3) .001(3) .012(3) .006(3) C17 .046(3) .032(3) .031(3) .011(3) .000(3) -.003(3) O21 .031(2) .040(2) .042(2) -.004(2) .011(2) -.015(2) O22 .043(2) .052(3) .049(3) -.017(2) .013(2) -.019(2) C21 .032(3) .040(3) .029(3) .001(3) .002(2) -.007(2) C22 .036(3) .039(3) .029(3) -.002(3) .001(2) -.011(2) N2 .034(2) .030(2) .023(2) .006(2) .002(2) -.005(2) C23 .040(3) .052(4) .023(3) .012(3) -.003(2) -.003(3) C24 .056(4) .045(4) .039(3) .012(3) .009(3) .009(3) C25 .049(4) .044(4) .051(4) -.007(3) .011(3) -.002(3) C26 .030(3) .067(4) .049(4) .004(3) -.005(3) -.002(4) C27 .041(3) .042(3) .034(3) .010(3) -.006(3) .002(3) Cl2 .0509(8) .0314(7) .0312(7) -.0020(6) .0058(6) -.0032(6) O1 .066(3) .034(2) .078(4) -.001(2) .016(3) .007(2) O2 .144(6) .083(4) .098(5) -.045(5) -.067(5) .011(4) O3 .067(3) .067(3) .036(2) .002(3) .014(2) .000(2) O4 .108(5) .072(3) .095(4) .044(4) .063(4) .021(4) 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 O1w . 1.944(4) yes Cu1 O11 . 1.994(4) yes Cu1 O21 . 2.004(4) yes Cu1 Cl1 . 2.2538(15) yes Cu1 O2w . 2.367(4) yes O1w O22 . 2.623(7) yes O1w O12 . 2.642(6) yes O2w O11 1_545 2.834(6) yes O2w Cl1 1_545 3.299(4) yes O11 C11 . 1.271(6) yes O12 C11 . 1.231(6) yes C11 C12 . 1.519(7) ? C12 N1 . 1.475(7) ? N1 C13 . 1.339(7) ? N1 C17 . 1.346(7) ? C13 C14 . 1.362(8) ? C14 C15 . 1.377(9) ? C15 C16 . 1.359(9) ? C16 C17 . 1.369(9) ? O21 C21 . 1.262(7) yes O22 C21 . 1.228(7) yes C21 C22 . 1.532(7) ? C22 N2 . 1.463(7) ? N2 C27 . 1.342(7) ? N2 C23 . 1.345(7) ? C23 C24 . 1.367(9) ? C24 C25 . 1.371(9) ? C25 C26 . 1.383(10) ? C26 C27 . 1.336(9) ? Cl2 O2 . 1.413(6) ? Cl2 O4 . 1.414(6) ? Cl2 O1 . 1.421(4) ? Cl2 O3 . 1.424(5) ? _cod_database_code 2007252