#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011221.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_2011221 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 950 _journal_page_last 951 _publ_section_title ; (Benzoylacetonato)chloro(1,10-phenanthroline)copper(II) ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Elerman, Yal\;c\?in' 'Kara, H\"ulya' '\"Ozcan, Sabahat' 'Kend\.i, Engin' _chemical_formula_moiety 'C22 H17 Cl Cu N2 O2' _chemical_formula_sum 'C22 H17 Cl Cu N2 O2' _chemical_formula_iupac '[CuCl(C10 H9 O2 )(C12 H8 N2 )]' _chemical_formula_weight 441.37 _symmetry_cell_setting 'monoclinic' 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' '-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 14.453(3) _cell_length_b 10.3993(13) _cell_length_c 25.371(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.3660(10) _cell_angle_gamma 90.00 _cell_volume 3802.2(9) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.542 _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 .88365(3) .14853(4) .409918(15) .04639(18) Uani d . 1 . . Cu Cl1 .83749(5) .37300(8) .38689(3) .0558(2) Uani d . 1 . . Cl O1 .91450(14) .1707(2) .48406(8) .0531(5) Uani d . 1 . . O O2 1.01221(15) .1498(2) .39264(9) .0558(5) Uani d . 1 . . O N1 .75719(15) .0746(2) .42452(9) .0447(5) Uani d . 1 . . N N2 .84404(18) .0827(3) .33656(10) .0546(6) Uani d . 1 . . N C1 .7156(2) .0723(3) .46952(11) .0501(6) Uani d . 1 . . C H1 .7466 .1055 .5000 .060 Uiso calc R 1 . . H C2 .6268(2) .0217(3) .47238(13) .0564(7) Uani d . 1 . . C H2 .5999 .0201 .5045 .068 Uiso calc R 1 . . H C3 .5791(2) -.0257(3) .42788(13) .0570(7) Uani d . 1 . . C H3 .5197 -.0592 .4296 .068 Uiso calc R 1 . . H C4 .6204(2) -.0232(3) .38005(12) .0523(7) Uani d . 1 . . C C5 .71048(19) .0279(3) .38050(11) .0460(6) Uani d . 1 . . C C6 .5777(2) -.0690(4) .33092(14) .0658(9) Uani d . 1 . . C H6 .5181 -.1029 .3300 .079 Uiso calc R 1 . . H C7 .6218(3) -.0644(4) .28569(14) .0721(10) Uani d . 1 . . C H7 .5921 -.0955 .2545 .087 Uiso calc R 1 . . H C8 .7141(2) -.0122(4) .28521(13) .0608(8) Uani d . 1 . . C C9 .7575(2) .0330(3) .33299(11) .0508(6) Uani d . 1 . . C C10 .7643(3) -.0047(5) .24014(13) .0767(11) Uani d . 1 . . C H10 .7385 -.0340 .2076 .092 Uiso calc R 1 . . H C11 .8516(3) .0463(5) .24476(14) .0829(13) Uani d . 1 . . C H11 .8858 .0519 .2152 .100 Uiso calc R 1 . . H C12 .8894(3) .0898(4) .29335(13) .0706(10) Uani d . 1 . . C H12 .9486 .1253 .2956 .085 Uiso calc R 1 . . H C13 1.1752(2) .1452(4) .40487(17) .0711(10) Uani d . 1 . . C H13A 1.1678 .1382 .3671 .085 Uiso calc R 1 . . H H13B 1.2083 .0715 .4192 .085 Uiso calc R 1 . . H H13C 1.2096 .2217 .4145 .085 Uiso calc R 1 . . H C14 1.0815(2) .1516(3) .42653(14) .0529(7) Uani d . 1 . . C C15 1.0770(2) .1615(3) .48075(14) .0576(8) Uani d . 1 . . C H15 1.1329 .1594 .5015 .069 Uiso calc R 1 . . H C16 .9961(2) .1744(3) .50701(12) .0473(6) Uani d . 1 . . C C17 1.0009(2) .1936(3) .56522(12) .0550(7) Uani d . 1 . . C C18 .9219(3) .1777(4) .59251(13) .0613(8) Uani d . 1 . . C H18 .8666 .1520 .5744 .074 Uiso calc R 1 . . H C19 .9246(3) .1996(5) .64590(15) .0813(11) Uani d . 1 . . C H19 .8717 .1878 .6640 .098 Uiso calc R 1 . . H C20 1.0069(4) .2394(6) .67267(16) .1059(18) Uani d . 1 . . C H20 1.0091 .2546 .7089 .127 Uiso calc R 1 . . H C21 1.0837(4) .2562(7) .64648(19) .119(2) Uani d . 1 . . C H21 1.1386 .2828 .6647 .143 Uiso calc R 1 . . H C22 1.0815(3) .2344(6) .59332(16) .0910(15) Uani d . 1 . . C H22 1.1349 .2472 .5757 .109 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 .0381(3) .0607(3) .0403(3) -.00577(16) .00221(17) -.00516(16) Cl1 .0532(4) .0611(4) .0524(4) .0011(3) -.0005(3) .0046(3) O1 .0411(10) .0709(13) .0466(11) -.0053(9) -.0010(8) .0023(9) O2 .0425(10) .0700(14) .0554(12) -.0002(9) .0069(9) -.0027(10) N1 .0432(11) .0528(13) .0380(11) -.0048(10) .0025(9) -.0042(9) N2 .0494(13) .0703(16) .0445(13) -.0089(12) .0057(10) -.0092(12) C1 .0514(15) .0596(17) .0393(13) -.0049(13) .0040(11) -.0032(12) C2 .0522(16) .0659(18) .0525(16) -.0069(14) .0125(13) -.0021(14) C3 .0438(15) .0617(18) .0657(19) -.0096(13) .0064(13) -.0022(15) C4 .0464(15) .0573(16) .0525(16) -.0059(12) -.0007(12) -.0038(13) C5 .0436(14) .0504(14) .0435(14) -.0050(11) .0009(11) -.0028(11) C6 .0534(17) .082(2) .0614(19) -.0171(16) -.0037(14) -.0110(17) C7 .068(2) .091(3) .0555(19) -.0164(19) -.0086(16) -.0176(18) C8 .0630(19) .074(2) .0448(15) -.0072(16) .0016(13) -.0127(15) C9 .0499(15) .0587(16) .0436(14) -.0051(13) .0033(11) -.0078(12) C10 .081(2) .106(3) .0431(17) -.011(2) .0017(15) -.0217(18) C11 .080(3) .123(4) .0481(18) -.018(2) .0209(17) -.019(2) C12 .063(2) .101(3) .0501(17) -.0160(19) .0177(15) -.0179(18) C13 .0428(17) .085(3) .086(3) .0045(15) .0092(16) -.004(2) C14 .0414(15) .0519(16) .0657(19) .0005(11) .0058(13) -.0014(13) C15 .0370(14) .0671(19) .0670(19) .0008(12) -.0079(13) .0009(15) C16 .0430(14) .0484(14) .0494(15) -.0047(11) -.0038(11) .0051(12) C17 .0574(17) .0584(17) .0475(15) -.0068(14) -.0081(13) .0084(13) C18 .068(2) .0639(19) .0507(17) -.0066(16) -.0011(14) .0106(14) C19 .102(3) .089(3) .054(2) -.002(2) .012(2) .0123(19) C20 .138(5) .138(5) .0392(18) -.003(4) -.008(2) .003(2) C21 .102(4) .191(7) .058(2) -.021(4) -.029(3) -.014(3) C22 .068(2) .141(4) .061(2) -.024(3) -.0142(18) -.005(2) 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 O1 . 1.914(2) y Cu1 O2 . 1.941(2) y Cu1 N2 . 2.025(2) y Cu1 N1 . 2.043(2) y Cu1 Cl1 . 2.4852(9) y O1 C16 . 1.276(3) ? O2 C14 . 1.269(4) ? N1 C1 . 1.331(3) ? N1 C5 . 1.351(3) ? N2 C12 . 1.321(4) ? N2 C9 . 1.349(4) ? C1 C2 . 1.394(4) ? C1 H1 . .9300 ? C2 C3 . 1.369(4) ? C2 H2 . .9300 ? C3 C4 . 1.393(4) ? C3 H3 . .9300 ? C4 C5 . 1.406(4) ? C4 C6 . 1.429(4) ? C5 C9 . 1.430(4) ? C6 C7 . 1.355(5) ? C6 H6 . .9300 ? C7 C8 . 1.441(5) ? C7 H7 . .9300 ? C8 C10 . 1.402(5) ? C8 C9 . 1.403(4) ? C10 C11 . 1.366(6) ? C10 H10 . .9300 ? C11 C12 . 1.386(5) ? C11 H11 . .9300 ? C12 H12 . .9300 ? C13 C14 . 1.503(4) ? C13 H13A . .9600 ? C13 H13B . .9600 ? C13 H13C . .9600 ? C14 C15 . 1.386(5) ? C15 C16 . 1.395(4) ? C15 H15 . .9300 ? C16 C17 . 1.487(4) ? C17 C22 . 1.385(5) ? C17 C18 . 1.390(5) ? C18 C19 . 1.371(5) ? C18 H18 . .9300 ? C19 C20 . 1.387(7) ? C19 H19 . .9300 ? C20 C21 . 1.348(8) ? C20 H20 . .9300 ? C21 C22 . 1.365(6) ? C21 H21 . .9300 ? C22 H22 . .9300 ? _cod_database_code 2011221