#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200438.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_2200438 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o875 _journal_page_last o877 _publ_section_title ; Hydrogen bis[L-lysinium(2+)] dichloride perchlorate ; loop_ _publ_author_name 'Srinivasan, N.' 'Sridhar, B.' 'Rajaram, R. K.' _chemical_name_common 'Hydrogen bis[L-lysinium(2+)] dichloride perchlorate' _chemical_formula_moiety 'C6 H15 N2 O2 1+, C6 H16 N2 O2 2+, Cl O4 -, 2Cl -' _chemical_formula_sum 'C12 H31 Cl3 N4 O8' _chemical_formula_iupac 'C6 H15 N2 O2 1+, C6 H16 N2 O2 2+, Cl O4 -, 2Cl -' _chemical_formula_weight 465.76 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 5.0264(6) _cell_length_b 20.822(2) _cell_length_c 20.897(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2187.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_meas 1.413 _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 Cl1 -.0066(3) .33860(6) .06838(6) .0421(4) Uani d . 1 . . Cl O1 -.2886(10) .3365(2) .0633(2) .0645(13) Uani d . 1 . . O O2 .0674(14) .3478(3) .1339(2) .0854(18) Uani d . 1 . . O O3 .0871(12) .3909(2) .0316(3) .0768(16) Uani d . 1 . . O O4 .0980(12) .2793(2) .0460(2) .0676(14) Uani d . 1 . . O Cl2 .0394(3) .56229(6) .07556(6) .0423(4) Uani d . 1 . . Cl Cl3 .9666(3) .59640(7) .39898(8) .0517(4) Uani d . 1 . . Cl O1A .9527(8) .74050(17) .04852(17) .0439(9) Uani d . 1 . . O O1B .8200(10) .7997(2) .1309(2) .0629(14) Uani d . 1 . . O C11 .7972(11) .7542(2) .0923(3) .0351(12) Uani d . 1 . . C C12 .5500(11) .7139(2) .1012(2) .0328(11) Uani d . 1 . . C H12 .3947 .7423 .0994 .039 Uiso calc R 1 . . H N11 .5304(10) .66688(18) .04750(19) .0380(10) Uani d . 1 . . N H11A .5326 .6878 .0104 .057 Uiso calc R 1 . . H H11B .3793 .6449 .0510 .057 Uiso calc R 1 . . H H11C .6677 .6399 .0492 .057 Uiso calc R 1 . . H C13 .5451(14) .6777(2) .1654(2) .0382(12) Uani d . 1 . . C H13A .4126 .6440 .1630 .046 Uiso calc R 1 . . H H13B .7168 .6575 .1719 .046 Uiso calc R 1 . . H C14 .4845(18) .7196(3) .2220(2) .0540(16) Uani d . 1 . . C H14A .3101 .7387 .2163 .065 Uiso calc R 1 . . H H14B .6137 .7541 .2238 .065 Uiso calc R 1 . . H C15 .4894(16) .6829(3) .2855(2) .0474(14) Uani d . 1 . . C H15A .3530 .6500 .2852 .057 Uiso calc R 1 . . H H15B .6606 .6622 .2908 .057 Uiso calc R 1 . . H C16 .4418(17) .7279(3) .3394(2) .0524(17) Uani d . 1 . . C H16A .5733 .7620 .3377 .063 Uiso calc R 1 . . H H16B .2678 .7474 .3342 .063 Uiso calc R 1 . . H N12 .4549(11) .6967(2) .40304(19) .0417(11) Uani d . 1 . . N H12A .4254 .7258 .4334 .063 Uiso calc R 1 . . H H12B .6153 .6794 .4086 .063 Uiso calc R 1 . . H H12C .3318 .6660 .4054 .063 Uiso calc R 1 . . H O2A .8894(9) .4279(2) .4440(2) .0543(11) Uani d . 1 . . O O2B .7688(11) .3629(2) .3642(3) .0720(15) Uani d . 1 . . O H2B .9136 .3459 .3705 .108 Uiso calc R 1 . . H C21 .7396(12) .4105(3) .4026(3) .0434(14) Uani d . 1 . . C C22 .4759(13) .4451(3) .3905(3) .0466(13) Uani d . 1 . . C H22 .3371 .4162 .4065 .056 Uiso calc R 1 . . H N21 .4670(10) .50247(19) .43230(19) .0393(10) Uani d . 1 . . N H21A .3147 .5233 .4260 .059 Uiso calc R 1 . . H H21B .6029 .5282 .4229 .059 Uiso calc R 1 . . H H21C .4781 .4903 .4731 .059 Uiso calc R 1 . . H C23 .4111(18) .4566(5) .3217(3) .081(3) Uani d D 1 . . C H23A .3825 .4152 .3015 .097 Uiso calc R 1 . . H H23B .2439 .4798 .3198 .097 Uiso calc R 1 . . H C24 .605(2) .4917(6) .2837(4) .110(4) Uani d D 1 . . C H24A .7726 .4688 .2861 .132 Uiso calc R 1 . . H H24B .6316 .5333 .3036 .132 Uiso calc R 1 . . H C25 .542(2) .5027(4) .2138(3) .088(3) Uani d D 1 . . C H25A .3654 .5215 .2113 .105 Uiso calc R 1 . . H H25B .6658 .5345 .1977 .105 Uiso calc R 1 . . H C26 .548(2) .4481(4) .1706(4) .090(3) Uani d D 1 . . C H26A .4017 .4197 .1809 .108 Uiso calc R 1 . . H H26B .7124 .4246 .1776 .108 Uiso calc R 1 . . H N22 .5305(11) .4663(2) .1010(3) .0574(13) Uani d . 1 . . N H22A .5344 .4310 .0771 .086 Uiso calc R 1 . . H H22B .6674 .4914 .0908 .086 Uiso calc R 1 . . H H22C .3791 .4874 .0940 .086 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 Cl1 .0409(8) .0416(6) .0438(7) -.0021(7) -.0018(7) -.0010(5) O1 .043(3) .068(3) .082(3) -.004(2) -.001(3) .007(3) O2 .081(4) .120(4) .055(3) .020(4) -.011(3) -.026(3) O3 .074(4) .063(3) .093(4) -.019(3) .002(3) .025(3) O4 .076(4) .057(2) .070(3) .016(3) -.007(3) -.016(2) Cl2 .0366(7) .0418(6) .0486(7) .0002(6) -.0027(6) -.0024(5) Cl3 .0318(7) .0417(6) .0818(10) .0003(6) -.0041(8) -.0018(6) O1A .034(2) .054(2) .0436(18) -.009(2) .0037(19) .0024(17) O1B .059(3) .049(2) .081(3) -.027(2) .021(3) -.024(2) C11 .032(3) .035(3) .038(2) -.001(2) -.002(2) .008(2) C12 .030(3) .033(2) .035(2) .000(2) -.001(3) .0008(19) N11 .039(3) .041(2) .0341(19) -.007(2) .000(2) .0036(17) C13 .043(3) .034(2) .038(2) -.002(3) .003(3) .0038(19) C14 .070(5) .052(3) .040(2) .001(4) .011(4) .001(2) C15 .058(4) .044(3) .040(3) .003(3) .000(3) .000(2) C16 .073(5) .044(3) .041(3) -.001(3) -.002(3) .004(2) N12 .045(3) .044(2) .0361(19) .001(2) -.002(2) -.0031(18) O2A .037(2) .072(3) .054(2) .011(2) -.005(2) .012(2) O2B .046(3) .056(3) .114(4) .019(2) -.008(3) -.023(3) C21 .032(3) .043(3) .055(3) .002(3) .010(3) .016(3) C22 .037(3) .047(3) .056(3) .008(3) .000(3) -.001(2) N21 .031(2) .043(2) .043(2) .009(2) -.003(2) .0058(18) C23 .074(6) .112(6) .055(4) .043(6) -.009(4) -.003(4) C24 .082(7) .123(8) .125(8) .006(7) -.018(7) .037(7) C25 .097(7) .086(5) .081(5) .016(6) .001(6) .026(4) C26 .066(5) .070(5) .134(8) .003(5) -.011(6) .042(5) N22 .039(3) .053(3) .080(3) .005(3) -.010(3) -.012(3) 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 Cl1 O3 . 1.413(5) ? Cl1 O1 . 1.422(5) ? Cl1 O4 . 1.421(4) ? Cl1 O2 . 1.431(5) ? O1A C11 . 1.236(7) yes O1B C11 . 1.250(7) yes C11 C12 . 1.511(8) ? C12 N11 . 1.492(6) ? C12 C13 . 1.539(6) ? C12 H12 . .98 ? N11 H11A . .89 ? N11 H11B . .89 ? N11 H11C . .89 ? C13 C14 . 1.501(7) ? C13 H13A . .97 ? C13 H13B . .97 ? C14 C15 . 1.530(7) ? C14 H14A . .97 ? C14 H14B . .97 ? C15 C16 . 1.485(7) ? C15 H15A . .97 ? C15 H15B . .97 ? C16 N12 . 1.482(6) ? C16 H16A . .97 ? C16 H16B . .97 ? N12 H12A . .89 ? N12 H12B . .89 ? N12 H12C . .89 ? O2A C21 . 1.203(7) yes O2B C21 . 1.284(8) yes O2B H2B . .82 ? C21 C22 . 1.529(8) ? C22 N21 . 1.481(7) ? C22 C23 . 1.493(9) ? C22 H22 . .98 ? N21 H21A . .89 ? N21 H21B . .89 ? N21 H21C . .89 ? C23 C24 . 1.454(9) ? C23 H23A . .97 ? C23 H23B . .97 ? C24 C25 . 1.513(9) ? C24 H24A . .97 ? C24 H24B . .97 ? C25 C26 . 1.452(9) ? C25 H25A . .97 ? C25 H25B . .97 ? C26 N22 . 1.506(10) ? C26 H26A . .97 ? C26 H26B . .97 ? N22 H22A . .89 ? N22 H22B . .89 ? N22 H22C . .89 ? _cod_database_code 2200438