#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012201.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_2012201 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1014 _journal_page_last 1015 _publ_section_title ; [2,13-Bis(acetamido)-5,16-dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]- docosane]copper(II) dichloride octahydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Choi, Ki-Young' 'Kim, Yong-Son' 'Choo, Geum-Hong' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _chemical_formula_moiety 'C24 H46 Cu N6 O2 2+, 2Cl 1-, 8H2 O1' _chemical_formula_sum 'C24 H62 Cl2 Cu N6 O10' _chemical_formula_iupac '[Cu (C24 H46 N6 O2)] Cl2, 8H2 O' _chemical_formula_weight 729.24 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.210(4) _cell_length_b 17.709(3) _cell_length_c 9.2126(16) _cell_angle_alpha 90.00 _cell_angle_beta 107.423(19) _cell_angle_gamma 90.00 _cell_volume 1745.0(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.388 _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 Cu .5000 .0000 .0000 .02560(13) Uani d S 1 . . Cu O1 .44703(15) .10022(8) -.16824(18) .0373(4) Uani d . 1 . . O N1 .40756(16) .06110(10) .12108(19) .0289(4) Uani d . 1 . . N H1 .3766 .1011 .0593 .035 Uiso calc R 1 . . H N2 .66258(16) .04273(9) .15320(19) .0281(4) Uani d . 1 . . N N3 .2973(2) .13230(12) -.3816(3) .0578(6) Uani d . 1 . . N H3A .3311 .1754 -.3866 .069 Uiso calc R 1 . . H H3B .2293 .1197 -.4498 .069 Uiso calc R 1 . . H C4 .5005(2) .09631(12) .2547(2) .0317(5) Uani d . 1 . . C H4 .5222 .0594 .3378 .038 Uiso calc R 1 . . H C5 .4492(2) .16715(14) .3101(3) .0461(6) Uani d . 1 . . C H5A .4190 .2020 .2258 .055 Uiso calc R 1 . . H H5B .3790 .1533 .3457 .055 Uiso calc R 1 . . H C6 .5479(3) .20625(15) .4380(3) .0538(7) Uani d . 1 . . C H6A .5130 .2519 .4672 .065 Uiso calc R 1 . . H H6B .5728 .1732 .5260 .065 Uiso calc R 1 . . H C7 .6611(3) .22610(14) .3888(3) .0513(7) Uani d . 1 . . C H7A .7239 .2494 .4730 .062 Uiso calc R 1 . . H H7B .6374 .2622 .3059 .062 Uiso calc R 1 . . H C8 .7155(2) .15571(13) .3374(3) .0452(6) Uani d . 1 . . C H8A .7471 .1220 .4235 .054 Uiso calc R 1 . . H H8B .7851 .1701 .3012 .054 Uiso calc R 1 . . H C9 .6174(2) .11408(11) .2105(2) .0305(5) Uani d . 1 . . C H9 .5921 .1488 .1239 .037 Uiso calc R 1 . . H C10 .7559(2) .06315(13) .0731(3) .0372(5) Uani d . 1 . . C H10A .8287 .0847 .1467 .045 Uiso calc R 1 . . H H10B .7199 .1019 -.0015 .045 Uiso calc R 1 . . H C11 .2017(2) .00187(14) .0069(3) .0432(6) Uani d . 1 . . C H11A .1257 -.0134 .0285 .052 Uiso calc R 1 . . H H11B .1807 .0441 -.0632 .052 Uiso calc R 1 . . H C12 .2945(2) .02965(14) .1549(3) .0384(5) Uani d . 1 . . C H12 .2545 .0713 .1927 .046 Uiso calc R 1 . . H C13 .3276(3) -.03044(17) .2778(3) .0521(7) Uani d . 1 . . C H13A .3753 -.0696 .2491 .078 Uiso calc R 1 . . H H13B .2523 -.0515 .2901 .078 Uiso calc R 1 . . H H13C .3762 -.0082 .3720 .078 Uiso calc R 1 . . H C14 .2820(2) .01113(11) -.2800(3) .0347(5) Uani d . 1 . . C H14A .1962 .0211 -.2831 .042 Uiso calc R 1 . . H H14B .2802 -.0130 -.3751 .042 Uiso calc R 1 . . H C15 .3496(2) .08574(12) -.2698(2) .0329(5) Uani d . 1 . . C Cl .05446(10) .20212(5) .14520(10) .0814(3) Uani d . 1 . . Cl O11 .2494(2) .20522(14) -.0449(3) .0703(6) Uani d D 1 . . O O12 -.0286(2) .43540(14) .1453(3) .0720(6) Uani d D 1 . . O O13 .0676(2) .41444(13) -.1009(3) .0702(6) Uani d D 1 . . O O14 -.0969(3) .31582(16) .2904(3) .0853(8) Uani d D 1 . . O H111 .192(3) .2032(19) .000(4) .079(4) Uiso d D 1 . . H H112 .211(3) .2286(18) -.129(3) .079(4) Uiso d D 1 . . H H121 -.002(3) .4158(19) .080(3) .079(4) Uiso d D 1 . . H H122 -.048(3) .3978(16) .194(4) .079(4) Uiso d D 1 . . H H131 .056(3) .3884(18) -.177(3) .079(4) Uiso d D 1 . . H H132 .057(3) .4589(15) -.138(4) .079(4) Uiso d D 1 . . H H141 -.061(3) .307(2) .386(3) .079(4) Uiso d D 1 . . H H142 -.058(3) .2826(17) .257(4) .079(4) Uiso d 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 Cu .02301(19) .0240(2) .0269(2) -.00059(15) .00319(14) -.00252(15) O1 .0395(9) .0322(8) .0371(9) -.0062(7) .0066(7) .0018(7) N1 .0288(9) .0280(9) .0280(9) .0021(7) .0059(7) .0007(7) N2 .0272(9) .0221(9) .0308(9) -.0014(7) .0021(7) .0015(7) N3 .0670(15) .0396(12) .0507(13) -.0125(11) -.0067(11) .0183(11) C4 .0377(12) .0291(11) .0246(10) .0004(9) .0040(9) -.0003(9) C5 .0521(15) .0420(14) .0425(14) .0041(12) .0116(12) -.0123(11) C6 .0739(19) .0420(15) .0403(14) .0033(14) .0091(13) -.0160(12) C7 .0646(18) .0333(13) .0446(14) -.0053(12) -.0008(13) -.0117(11) C8 .0468(14) .0335(13) .0462(14) -.0074(11) .0002(11) -.0084(11) C9 .0370(12) .0211(10) .0282(11) .0000(9) .0021(9) .0006(9) C10 .0310(12) .0368(13) .0410(13) -.0078(10) .0067(10) -.0021(10) C11 .0259(11) .0487(14) .0535(15) -.0029(11) .0096(10) -.0068(12) C12 .0313(12) .0435(13) .0433(14) .0008(10) .0155(10) -.0055(11) C13 .0508(16) .0626(16) .0496(16) -.0119(14) .0251(13) .0042(14) C14 .0314(11) .0279(12) .0368(12) .0031(9) -.0018(9) .0066(9) C15 .0376(12) .0300(11) .0313(12) .0021(10) .0106(10) .0010(10) Cl .1048(7) .0825(6) .0655(5) .0051(5) .0388(5) .0079(4) O11 .0616(14) .0821(16) .0682(15) .0137(12) .0211(11) .0152(12) O12 .0768(16) .0663(15) .0810(17) -.0086(12) .0361(13) -.0051(12) O13 .0833(16) .0666(15) .0527(13) .0038(13) .0081(12) -.0057(11) O14 .0785(17) .0862(19) .0936(19) .0144(14) .0294(15) .0209(16) 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 N1 3_655 2.0448(17) y Cu N1 . 2.0448(17) y Cu N2 . 2.0847(17) y Cu N2 3_655 2.0847(17) y Cu O1 3_655 2.3138(16) y Cu O1 . 2.3138(16) y O1 C15 . 1.234(3) y N1 C4 . 1.490(3) ? N1 C12 . 1.500(3) ? N1 H1 . .9100 ? N2 C14 3_655 1.492(3) ? N2 C10 . 1.494(3) ? N2 C9 . 1.514(3) ? N3 C15 . 1.312(3) y N3 H3A . .8600 ? N3 H3B . .8600 ? C4 C9 . 1.518(3) ? C4 C5 . 1.530(3) ? C4 H4 . .9800 ? C5 C6 . 1.521(4) ? C5 H5A . .9700 ? C5 H5B . .9700 ? C6 C7 . 1.510(4) ? C6 H6A . .9700 ? C6 H6B . .9700 ? C7 C8 . 1.525(4) ? C7 H7A . .9700 ? C7 H7B . .9700 ? C8 C9 . 1.533(3) ? C8 H8A . .9700 ? C8 H8B . .9700 ? C9 H9 . .9800 ? C10 C11 3_655 1.518(3) ? C10 H10A . .9700 ? C10 H10B . .9700 ? C11 C10 3_655 1.518(3) ? C11 C12 . 1.527(3) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.517(4) ? C12 H12 . .9800 ? C13 H13A . .9600 ? C13 H13B . .9600 ? C13 H13C . .9600 ? C14 N2 3_655 1.492(3) ? C14 C15 . 1.512(3) ? C14 H14A . .9700 ? C14 H14B . .9700 ? O11 H111 . .86(2) ? O11 H112 . .87(2) ? O12 H121 . .82(2) ? O12 H122 . .86(2) ? O13 H131 . .82(2) ? O13 H132 . .85(2) ? O14 H141 . .86(2) ? O14 H142 . .84(2) ?