#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010738.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_2010738 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 301 _journal_page_last 302 _publ_section_title ; trans-Diaqua(C-meso-5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane- N,N',N'',N''')copper(II) dichloride dihydrate ; loop_ _publ_author_name 'Panneerselvam, Kaliyamoorthy' 'Lu, Tian-Huey' 'Chi, Ta-Yung' 'Tung, Shu-Fang' 'Chung, Chung-Sun' _chemical_formula_sum 'C12 H36 Cl2 Cu N4 O4' _chemical_formula_iupac '[Cu1 (C12 H28 N4)(H2 O1)2] Cl2, 2H2 O1' _chemical_formula_weight 434.89 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 1/2+y, 1/2-z' '-x, -y, -z' 'x, 1/2-y, 1/2+z' _cell_length_a 8.0430(10) _cell_length_b 17.482(4) _cell_length_c 15.237(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.300(10) _cell_angle_gamma 90.00 _cell_volume 2093.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.380 _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 .44739(3) .742830(10) .835150(10) .03430(10) Uani d . 1 . . Cu O1 .2851(2) .75121(10) .96090(11) .0634(5) Uani d . 1 . . O H1O1 .3186 .7139 .9995 .080 Uiso d . 1 . . H H2O1 .2728 .7907 .9936 .080 Uiso d . 1 . . H O2 .6086(2) .74014(10) .71150(11) .0608(4) Uani d . 1 . . O H1O2 .5873 .7819 .6749 .080 Uiso d . 1 . . H H2O2 .6377 .7082 .6823 .080 Uiso d . 1 . . H N1 .2727(2) .66922(11) .77006(11) .0468(4) Uani d . 1 . . N H1N1 .2944 .6628 .7143 .056 Uiso calc R 1 . . H N2 .5721(2) .64784(10) .89347(11) .0446(4) Uani d . 1 . . N H1N2 .5454 .6432 .9483 .054 Uiso calc R 1 . . H N3 .6204(2) .81596(10) .90132(11) .0432(4) Uani d . 1 . . N H1N3 .5963 .8228 .9565 .052 Uiso calc R 1 . . H N4 .3205(2) .83762(11) .77679(11) .0456(4) Uani d . 1 . . N H1N4 .3465 .8420 .7217 .055 Uiso calc R 1 . . H C1 .3048(4) .59523(14) .81591(18) .0672(8) Uani d . 1 . . C H1A .2497 .5547 .7769 .081 Uiso calc R 1 . . H H1B .2591 .5954 .8699 .081 Uiso calc R 1 . . H C2 .4930(4) .58199(13) .83966(17) .0646(7) Uani d . 1 . . C H2A .5180 .5351 .8740 .078 Uiso calc R 1 . . H H2B .5374 .5774 .7855 .078 Uiso calc R 1 . . H C3 .7617(3) .64786(16) .90960(17) .0597(7) Uani d . 1 . . C H3 .7945 .6511 .8514 .072 Uiso calc R 1 . . H C4 .8321(3) .71707(19) .96464(17) .0674(8) Uani d . 1 . . C H4A .7828 .7190 1.0174 .081 Uiso calc R 1 . . H H4B .9540 .7104 .9852 .081 Uiso calc R 1 . . H C5 .8003(3) .79279(17) .91627(18) .0619(7) Uani d . 1 . . C H5A .8705 .8318 .9514 .074 Uiso calc R 1 . . H H5B .8334 .7889 .8588 .074 Uiso calc R 1 . . H C6 .5887(3) .88993(13) .85394(17) .0574(6) Uani d . 1 . . C H6A .6350 .8890 .8002 .069 Uiso calc R 1 . . H H6B .6437 .9308 .8924 .069 Uiso calc R 1 . . H C7 .4007(4) .90353(13) .82935(17) .0598(7) Uani d . 1 . . C H7A .3558 .9093 .8832 .072 Uiso calc R 1 . . H H7B .3767 .9500 .7941 .072 Uiso calc R 1 . . H C8 .1313(3) .83803(17) .76081(16) .0629(7) Uani d . 1 . . C H8 .0991 .8362 .8193 .075 Uiso calc R 1 . . H C9 .0598(3) .7674(2) .70815(19) .0746(9) Uani d . 1 . . C H9A -.0623 .7737 .6887 .090 Uiso calc R 1 . . H H9B .1067 .7646 .6546 .090 Uiso calc R 1 . . H C10 .0935(3) .69282(18) .75715(18) .0682(8) Uani d . 1 . . C H1OA .0635 .6975 .8153 .082 Uiso calc R 1 . . H H10B .0217 .6536 .7235 .082 Uiso calc R 1 . . H C11 .8368(5) .5742(2) .9563(2) .1062(13) Uani d . 1 . . C H11A .7999 .5684 1.0118 .127 Uiso calc R 1 . . H H11B .9587 .5769 .9682 .127 Uiso calc R 1 . . H H11C .7987 .5312 .9181 .127 Uiso calc R 1 . . H C12 .0548(5) .9100(2) .7124(2) .1045(13) Uani d . 1 . . C H12A .0923 .9539 .7493 .125 Uiso calc R 1 . . H H12B -.0671 .9069 .7009 .125 Uiso calc R 1 . . H H12C .0910 .9148 .6565 .125 Uiso calc R 1 . . H Cl1 .45811(13) .87780(4) .58995(4) .0885(3) Uani d . 1 . . Cl Cl2 .23711(8) .59497(4) .56513(4) .06240(18) Uani d . 1 . . Cl O3 .6291(2) .87627(11) 1.09328(13) .0740(5) Uani d . 1 . . O H1O3 .7050 .9100 1.0866 .080 Uiso d . 1 . . H H2O3 .5040 .9023 1.0761 .080 Uiso d . 1 . . H O4 .1110(3) .47642(12) .40706(13) .0786(6) Uani d . 1 . . O H1O4 .0277 .4507 .4186 .080 Uiso d . 1 . . H H2O4 .1505 .5135 .4563 .080 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 .03480(10) .03580(10) .03230(10) -.00240(10) .00680(10) -.00100(10) O1 .0760(12) .0708(12) .0465(9) .0042(9) .0202(9) -.0031(8) O2 .0714(11) .0691(11) .0463(9) .0036(9) .0229(8) -.0038(8) N1 .0460(11) .0600(12) .0365(9) -.0149(9) .0132(8) -.0098(8) N2 .0576(11) .0450(10) .0331(9) .0086(8) .0136(8) .0029(7) N3 .0437(10) .0494(10) .0387(9) -.0092(8) .0139(8) -.0108(8) N4 .0526(11) .0522(11) .0355(9) .0121(9) .0169(8) .0063(8) C1 .090(2) .0501(14) .0628(16) -.0305(14) .0202(15) -.0090(12) C2 .104(2) .0356(12) .0562(15) .0018(13) .0209(15) -.0003(11) C3 .0541(15) .0768(18) .0478(13) .0260(13) .0101(11) .0034(12) C4 .0399(13) .108(2) .0507(14) .0140(14) .0003(11) -.0032(15) C5 .0368(13) .0854(19) .0630(15) -.0129(13) .0096(11) -.0197(14) C6 .0795(18) .0422(12) .0564(14) -.0207(12) .0274(13) -.0089(11) C7 .091(2) .0371(12) .0569(15) .0105(12) .0289(14) .0039(10) C8 .0519(15) .092(2) .0446(13) .0292(14) .0103(11) .0060(13) C9 .0398(14) .130(3) .0497(15) .0120(15) -.0005(11) -.0073(17) C10 .0412(14) .106(2) .0585(15) -.0223(14) .0127(12) -.0212(16) C11 .110(3) .106(3) .094(2) .060(2) .001(2) .016(2) C12 .102(3) .128(3) .078(2) .065(2) .0076(19) .023(2) Cl1 .1804(10) .0481(4) .0508(4) -.0025(4) .0553(5) -.0022(3) Cl2 .0678(4) .0620(4) .0600(4) -.0188(3) .0194(3) -.0117(3) O3 .0685(12) .0704(12) .0865(13) .0016(10) .0243(11) .0129(10) O4 .0739(12) .0824(13) .0899(14) -.0217(11) .0410(11) -.0296(11) 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 . 2.542(2) yes Cu1 O2 . 2.505(2) yes Cu1 N3 . 1.997(2) yes Cu1 N1 . 2.005(2) yes Cu1 N2 . 2.043(2) yes Cu1 N4 . 2.047(2) yes O1 H1O1 . .88 no O1 H2O1 . .86 no O2 H1O2 . .91 no O2 H2O2 . .78 no N1 C1 . 1.467(3) no N1 C10 . 1.472(3) no N1 H1N1 . .91 no N2 C2 . 1.477(3) no N2 C3 . 1.492(3) no N2 H1N2 . .91 no N3 C5 . 1.473(3) no N3 C6 . 1.476(3) no N3 H1N3 . .91 no N4 C7 . 1.471(3) no N4 C8 . 1.489(3) no N4 H1N4 . .91 no C1 C2 . 1.497(4) no C1 H1A . .97 no C1 H1B . .97 no C2 H2A . .97 no C2 H2B . .97 no C3 C4 . 1.512(4) no C3 C11 . 1.531(4) no C3 H3 . .98 no C4 C5 . 1.510(4) no C4 H4A . .97 no C4 H4B . .97 no C5 H5A . .97 no C5 H5B . .97 no C6 C7 . 1.497(4) no C6 H6A . .97 no C6 H6B . .97 no C7 H7A . .97 no C7 H7B . .97 no C8 C9 . 1.518(4) no C8 C12 . 1.521(4) no C8 H8 . .98 no C9 C10 . 1.498(4) no C9 H9A . .97 no C9 H9B . .97 no C10 H1OA . .97 no C10 H10B . .97 no C11 H11A . .96 no C11 H11B . .96 no C11 H11C . .96 no C12 H12A . .96 no C12 H12B . .96 no C12 H12C . .96 no O3 H1O3 . .87 no O3 H2O3 . 1.08 no O4 H1O4 . .85 no O4 H2O4 . .99 no