#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011799.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_2011799 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 262 _journal_page_last 263 _publ_section_title ; Doxylaminium tetrachlorocuprate(II) ; _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _publ_author_name 'Braitenbach, Kristin' 'Parvez, Masood' _chemical_name_common 'doxylamine tetrachlorocuprate(II)' _chemical_formula_moiety 'C17 H24 N2 O +2 , CuCl4 -2 ' _chemical_formula_sum 'C17 H24 Cl4 Cu N2 O' _chemical_formula_iupac '(C17 H24 N2 O)[CuCl4 ]' _chemical_formula_weight 477.72 _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' _cell_length_a 16.807(2) _cell_length_b 9.3006(16) _cell_length_c 13.7677(10) _cell_angle_alpha 90.00 _cell_angle_beta 106.682(10) _cell_angle_gamma 90.00 _cell_volume 2061.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _exptl_crystal_density_diffrn 1.539 _diffrn_ambient_temperature 170(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 .69064(8) .81817(16) .34263(9) .0303(4) Uani d . 1 . . Cu Cl1 .63028(17) .7246(3) .4590(2) .0356(8) Uani d . 1 . . Cl Cl2 .64009(18) 1.0062(3) .2465(2) .0366(8) Uani d . 1 . . Cl Cl3 .80538(19) .9111(4) .4439(2) .0414(8) Uani d . 1 . . Cl Cl4 .6670(2) .6371(3) .2297(2) .0404(8) Uani d . 1 . . Cl O1 .7734(5) .4530(9) .5117(6) .0304(19) Uani d . 1 . . O N1 .7953(5) .6688(9) .6267(6) .026(2) Uani d . 1 . . N H1 .7516 .6520 .5747 .032 Uiso calc R 1 . . H N2 .6303(6) .2951(10) .4891(7) .033(2) Uani d . 1 . . N H2 .6616 .3429 .5468 .039 Uiso calc R 1 . . H C1 .7887(8) .7712(12) .6905(9) .032(3) Uani d . 1 . . C H1A .7379 .8220 .6801 .039 Uiso calc R 1 . . H C2 .8549(9) .8035(14) .7710(9) .043(3) Uani d . 1 . . C H2A .8513 .8779 .8168 .052 Uiso calc R 1 . . H C3 .9267(9) .7273(15) .7850(11) .050(4) Uani d . 1 . . C H3 .9735 .7485 .8408 .060 Uiso calc R 1 . . H C4 .9311(8) .6197(14) .7182(9) .042(3) Uani d . 1 . . C H4 .9808 .5658 .7286 .051 Uiso calc R 1 . . H C5 .8623(6) .5892(11) .6346(8) .024(2) Uani d . 1 . . C C6 .8613(7) .4772(12) .5554(9) .029(3) Uani d . 1 . . C C7 .9013(7) .3393(13) .6063(9) .031(3) Uani d . 1 . . C C8 .8656(7) .2751(13) .6746(9) .034(3) Uani d . 1 . . C H8 .8193 .3176 .6901 .041 Uiso calc R 1 . . H C9 .8997(8) .1458(13) .7198(10) .039(3) Uani d . 1 . . C H9 .8751 .0972 .7646 .047 Uiso calc R 1 . . H C10 .9686(8) .0893(15) .6995(9) .042(3) Uani d . 1 . . C H10 .9914 .0015 .7305 .050 Uiso calc R 1 . . H C11 1.0044(7) .1570(13) .6358(10) .036(3) Uani d . 1 . . C H11 1.0532 .1181 .6243 .044 Uiso calc R 1 . . H C12 .9704(7) .2828(14) .5872(10) .037(3) Uani d . 1 . . C H12 .9948 .3291 .5412 .045 Uiso calc R 1 . . H C13 .8995(8) .5391(15) .4777(10) .047(4) Uani d . 1 . . C H13A .8947 .4693 .4230 .071 Uiso calc R 1 . . H H13B .9583 .5603 .5100 .071 Uiso calc R 1 . . H H13C .8704 .6278 .4498 .071 Uiso calc R 1 . . H C14 .7507(7) .3581(13) .4281(8) .031(3) Uani d . 1 . . C H14A .7770 .2629 .4463 .037 Uiso calc R 1 . . H H14B .7673 .3973 .3699 .037 Uiso calc R 1 . . H C15 .6592(8) .3471(14) .4035(9) .040(3) Uani d . 1 . . C H15A .6346 .4428 .3824 .049 Uiso calc R 1 . . H H15B .6388 .2808 .3454 .049 Uiso calc R 1 . . H C16 .5441(8) .3294(15) .4777(11) .052(4) Uani d . 1 . . C H16A .5345 .4319 .4620 .077 Uiso calc R 1 . . H H16B .5308 .3075 .5409 .077 Uiso calc R 1 . . H H16C .5085 .2721 .4224 .077 Uiso calc R 1 . . H C17 .6443(11) .1394(16) .5088(11) .065(5) Uani d . 1 . . C H17A .6275 .1128 .5689 .097 Uiso calc R 1 . . H H17B .7034 .1176 .5205 .097 Uiso calc R 1 . . H H17C .6114 .0849 .4501 .097 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 .0279(7) .0321(8) .0291(8) -.0029(8) .0054(6) .0028(8) Cl1 .0255(15) .052(2) .0303(16) .0028(14) .0092(13) .0096(14) Cl2 .0375(17) .0335(18) .0371(18) .0025(15) .0079(14) .0078(15) Cl3 .0318(16) .043(2) .0430(18) -.0065(15) .0009(14) .0009(16) Cl4 .055(2) .0369(19) .0276(16) -.0113(15) .0098(15) .0016(13) O1 .024(4) .038(5) .028(4) .000(4) .007(3) -.008(4) N1 .029(5) .026(5) .019(4) -.005(5) -.003(4) -.005(4) N2 .034(6) .033(6) .028(5) -.015(5) .004(4) -.006(5) C1 .037(7) .012(6) .048(8) .004(5) .013(6) .000(5) C2 .065(10) .032(8) .032(7) -.015(8) .012(7) .001(6) C3 .050(9) .043(8) .047(9) -.002(7) -.002(7) -.001(7) C4 .034(7) .043(8) .048(8) .001(6) .009(6) .003(7) C5 .023(6) .018(6) .031(6) .006(5) .009(5) .008(5) C6 .023(6) .021(6) .039(7) .004(5) .004(5) .007(5) C7 .018(6) .037(7) .034(6) .009(6) .003(5) .002(6) C8 .029(7) .031(7) .051(8) -.001(5) .024(6) .004(6) C9 .035(7) .040(8) .041(7) .001(6) .011(6) .014(6) C10 .048(9) .035(8) .036(8) .012(6) .003(6) .003(6) C11 .025(7) .038(8) .048(8) .012(6) .014(6) -.011(7) C12 .028(7) .041(9) .040(7) .013(6) .007(6) -.008(6) C13 .040(7) .051(9) .059(9) .018(7) .029(7) .003(7) C14 .032(7) .032(7) .023(6) .004(5) -.004(6) -.018(5) C15 .038(7) .046(9) .035(7) -.001(6) .006(6) .006(6) C16 .041(8) .061(9) .054(8) -.012(8) .015(6) -.013(8) C17 .094(13) .050(10) .052(10) .005(9) .025(9) .010(7) 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 Cl3 . 2.206(3) y Cu1 Cl2 . 2.210(3) y Cu1 Cl4 . 2.248(4) y Cu1 Cl1 . 2.299(3) y O1 C14 . 1.413(12) y O1 C6 . 1.445(13) y N1 C1 . 1.322(14) y N1 C5 . 1.326(13) y N1 H1 . .8800 n N2 C16 . 1.449(16) y N2 C15 . 1.478(15) y N2 C17 . 1.479(17) y N2 H2 . .9300 n C1 C2 . 1.360(17) n C1 H1A . .9500 n C2 C3 . 1.363(19) n C2 H2A . .9500 n C3 C4 . 1.375(18) n C3 H3 . .9500 n C4 C5 . 1.407(16) n C4 H4 . .9500 n C5 C6 . 1.505(16) n C6 C13 . 1.510(17) n C6 C7 . 1.522(16) n C7 C12 . 1.368(16) n C7 C8 . 1.386(17) n C8 C9 . 1.399(17) n C8 H8 . .9500 n C9 C10 . 1.372(18) n C9 H9 . .9500 n C10 C11 . 1.353(18) n C10 H10 . .9500 n C11 C12 . 1.387(17) n C11 H11 . .9500 n C12 H12 . .9500 n C13 H13A . .9800 n C13 H13B . .9800 n C13 H13C . .9800 n C14 C15 . 1.480(17) n C14 H14A . .9900 n C14 H14B . .9900 n C15 H15A . .9900 n C15 H15B . .9900 n C16 H16A . .9800 n C16 H16B . .9800 n C16 H16C . .9800 n C17 H17A . .9800 n C17 H17B . .9800 n C17 H17C . .9800 n