#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/25/2012582.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_2012582 loop_ _publ_author_name 'Aller, Cristina' 'Castro, Jes\'us' 'P\'erez-Lourido, Paulo' 'Labisbal, Elena' 'Garc\'ia-V\'azquez, Jos\'e Arturo' _publ_section_title ; Aquachloro(p-toluenesulfonato-\kO)(1,10-phenanthroline-\k^2^N,N')copper(II) ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m155 _journal_page_last m157 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Cu Cl (C7 H7 O3 S) (C12 H8 N2) (H2 O)]' _chemical_formula_moiety 'C19 H17 Cl Cu N2 O4 S' _chemical_formula_sum 'C19 H17 Cl Cu N2 O4 S' _chemical_formula_weight 468.40 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.773(2) _cell_angle_beta 78.629(2) _cell_angle_gamma 77.153(2) _cell_formula_units_Z 2 _cell_length_a 7.0887(7) _cell_length_b 9.9723(9) _cell_length_c 14.4170(13) _cell_measurement_temperature 293(2) _cell_volume 971.90(16) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.601 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2012582 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 .20979(6) .77450(4) .84191(3) .03153(17) Uani d . 1 . . Cu Cl .10985(17) .57819(9) .84060(8) .0571(3) Uani d . 1 . . Cl O1W .1351(4) .8465(3) .71753(18) .0388(6) Uani d D 1 . . O H1 .238(5) .829(5) .682(3) .082(18) Uiso d D 1 . . H H2 .044(5) .819(5) .709(3) .075(16) Uiso d D 1 . . H O2 .5005(4) .8066(3) .61529(17) .0446(6) Uani d . 1 . . O O3 .5350(3) .7226(2) .77580(16) .0390(6) Uani d . 1 . . O O1 .8077(4) .7975(3) .6680(2) .0516(7) Uani d . 1 . . O S1 .63699(12) .73579(8) .67733(6) .0343(2) Uani d . 1 . . S C11 .7225(5) .5667(4) .6395(2) .0402(8) Uani d . 1 . . C C12 .9144(6) .5009(4) .6355(3) .0554(10) Uani d . 1 . . C H12 1.0045 .5454 .6515 .066 Uiso calc R 1 . . H C13 .9736(8) .3667(5) .6071(3) .0698(14) Uani d . 1 . . C H13 1.1042 .3218 .6046 .084 Uiso calc R 1 . . H C14 .8424(9) .2990(5) .5827(3) .0677(14) Uani d . 1 . . C C15 .6507(8) .3672(5) .5867(3) .0702(13) Uani d . 1 . . C H15 .5612 .3232 .5696 .084 Uiso calc R 1 . . H C16 .5878(7) .4992(4) .6155(3) .0566(11) Uani d . 1 . . C H16 .4566 .5433 .6190 .068 Uiso calc R 1 . . H C17 .9096(11) .1523(5) .5542(4) .102(2) Uani d . 1 . . C H17A .8252 .1341 .5146 .153 Uiso calc R 1 . . H H17B .9042 .0901 .6099 .153 Uiso calc R 1 . . H H17C 1.0422 .1393 .5198 .153 Uiso calc R 1 . . H N21 .2159(4) .9688(3) .86886(19) .0310(6) Uani d . 1 . . N N22 .2595(4) .7371(3) .97547(19) .0310(6) Uani d . 1 . . N C21 .1970(5) 1.0840(3) .8123(3) .0403(8) Uani d . 1 . . C H21 .1836 1.0791 .7499 .048 Uiso calc R 1 . . H C22 .1964(5) 1.2117(3) .8433(3) .0447(9) Uani d . 1 . . C H22 .1840 1.2900 .8018 .054 Uiso calc R 1 . . H C23 .2143(5) 1.2217(3) .9352(3) .0445(9) Uani d . 1 . . C H23 .2097 1.3072 .9567 .053 Uiso calc R 1 . . H C24 .2393(5) 1.1029(3) .9965(3) .0373(8) Uani d . 1 . . C C25 .2396(5) .9785(3) .9583(2) .0308(7) Uani d . 1 . . C C26 .2646(4) .8516(3) 1.0169(2) .0309(7) Uani d . 1 . . C C27 .2920(5) .8527(4) 1.1103(2) .0378(8) Uani d . 1 . . C C28 .3201(5) .7218(4) 1.1615(2) .0491(10) Uani d . 1 . . C H28 .3407 .7149 1.2237 .059 Uiso calc R 1 . . H C29 .3169(6) .6069(4) 1.1197(3) .0496(9) Uani d . 1 . . C H29 .3373 .5211 1.1529 .060 Uiso calc R 1 . . H C210 .2833(5) .6179(4) 1.0276(3) .0407(8) Uani d . 1 . . C H210 .2769 .5386 1.0009 .049 Uiso calc R 1 . . H C211 .2912(5) .9792(4) 1.1465(3) .0453(9) Uani d . 1 . . C H211 .3076 .9800 1.2088 .054 Uiso calc R 1 . . H C212 .2672(5) 1.0995(4) 1.0921(3) .0465(9) Uani d . 1 . . C H212 .2689 1.1809 1.1175 .056 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 Cu .0400(3) .0215(2) .0344(3) -.00610(17) -.00978(18) -.00269(16) Cl .0880(8) .0293(5) .0664(7) -.0232(5) -.0324(6) .0002(4) O1W .0387(15) .0390(14) .0415(14) -.0102(12) -.0122(12) -.0012(11) O2 .0453(15) .0458(15) .0419(14) -.0059(11) -.0149(11) .0067(11) O3 .0424(14) .0379(13) .0341(12) -.0002(10) -.0092(10) -.0031(10) O1 .0428(15) .0539(17) .0638(17) -.0178(13) -.0141(13) -.0036(13) S1 .0343(5) .0346(5) .0348(5) -.0058(3) -.0096(3) -.0019(3) C11 .050(2) .0381(19) .0295(17) -.0002(16) -.0082(15) -.0051(14) C12 .056(2) .055(2) .049(2) .0030(19) -.0069(19) -.0103(19) C13 .076(3) .062(3) .052(3) .019(2) .001(2) -.009(2) C14 .112(4) .047(2) .034(2) .000(3) -.005(2) -.0076(18) C15 .103(4) .054(3) .061(3) -.016(3) -.026(3) -.013(2) C16 .071(3) .045(2) .061(3) -.009(2) -.029(2) -.0078(19) C17 .181(7) .050(3) .056(3) .005(3) .000(4) -.013(2) N21 .0337(14) .0222(13) .0364(15) -.0041(11) -.0064(11) -.0021(11) N22 .0316(14) .0244(13) .0349(14) -.0039(11) -.0035(11) -.0017(11) C21 .042(2) .0310(18) .048(2) -.0090(15) -.0082(16) .0021(15) C22 .046(2) .0242(17) .062(2) -.0061(15) -.0098(18) .0035(15) C23 .0340(19) .0253(17) .075(3) -.0082(14) -.0054(17) -.0127(17) C24 .0267(17) .0345(18) .052(2) -.0091(14) -.0011(15) -.0144(15) C25 .0288(17) .0231(15) .0398(18) -.0045(12) -.0021(13) -.0074(13) C26 .0258(16) .0320(16) .0327(17) -.0030(13) -.0034(13) -.0025(13) C27 .0282(17) .047(2) .0374(18) -.0059(14) -.0041(14) -.0083(15) C28 .047(2) .067(3) .0316(19) -.0100(19) -.0084(16) .0049(18) C29 .054(2) .045(2) .043(2) -.0037(18) -.0094(17) .0127(17) C210 .045(2) .0305(17) .043(2) -.0060(15) -.0051(16) .0024(14) C211 .040(2) .066(3) .0343(18) -.0146(18) -.0050(15) -.0169(17) C212 .037(2) .052(2) .055(2) -.0136(17) -.0003(17) -.0282(19) 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 O1W . 1.984(3) y Cu N22 . 2.006(3) y Cu N21 . 2.028(3) y Cu Cl . 2.2282(9) y Cu O3 . 2.281(2) y O1W H1 . .80(2) ? O1W H2 . .792(19) ? O2 S1 . 1.461(3) y O3 S1 . 1.467(2) y O1 S1 . 1.453(3) y S1 C11 . 1.767(4) ? C11 C12 . 1.365(5) ? C11 C16 . 1.396(5) ? C12 C13 . 1.391(6) ? C12 H12 . .9300 ? C13 C14 . 1.381(8) ? C13 H13 . .9300 ? C14 C15 . 1.371(7) ? C14 C17 . 1.510(6) ? C15 C16 . 1.374(6) ? C15 H15 . .9300 ? C16 H16 . .9300 ? C17 H17A . .9600 ? C17 H17B . .9600 ? C17 H17C . .9600 ? N21 C21 . 1.332(4) ? N21 C25 . 1.349(4) ? N22 C210 . 1.331(4) ? N22 C26 . 1.355(4) ? C21 C22 . 1.393(5) ? C21 H21 . .9300 ? C22 C23 . 1.371(5) ? C22 H22 . .9300 ? C23 C24 . 1.399(5) ? C23 H23 . .9300 ? C24 C25 . 1.410(4) ? C24 C212 . 1.426(5) ? C25 C26 . 1.440(4) ? C26 C27 . 1.399(5) ? C27 C211 . 1.415(5) ? C27 C28 . 1.421(5) ? C28 C29 . 1.358(5) ? C28 H28 . .9300 ? C29 C210 . 1.384(5) ? C29 H29 . .9300 ? C210 H210 . .9300 ? C211 C212 . 1.356(6) ? C211 H211 . .9300 ? C212 H212 . .9300 ?