#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200367.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_2200367 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o480 _journal_page_last o482 _publ_section_title ; 4,11-Bis(acetamido)-7,14-dimethyl-4,11-diaza-1,8-diazoniacyclotetradecane diperchlorate dihydrate ; loop_ _publ_author_name 'Choi, Ki-Young' 'Lee, Han-Hyoung' 'Smyth, Douglas R.' 'Suh, Il-Hwan' 'Tiekink, Edward R. T.' _chemical_formula_moiety 'C16 H36 N6 O2 2+, 2Cl O4 1-, 2H2O' _chemical_formula_sum 'C16 H40 Cl2 N6 O12 ' _chemical_formula_iupac 'C16 H36 N6 O2 2+, 2Cl O4 1-, 2H2O' _chemical_formula_weight 579.43 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc ' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, +y,1/2-z' ' -x, -y, -z' ' +x, -y,1/2+z' '1/2+x,1/2+y, +z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 16.576(3) _cell_length_b 10.877(6) _cell_length_c 14.314(2) _cell_angle_alpha 90 _cell_angle_beta 90.250(10) _cell_angle_gamma 90 _cell_volume 2581.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.491 _diffrn_ambient_temperature 173 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 -.13959(4) .47165(7) .18647(5) .02354(19) Uani d . 1 . . Cl O1W -.13431(13) .0929(2) -.26604(14) .0342(6) Uani d . 1 . . O O4'' -.03602(12) .13000(19) -.11388(13) .0249(5) Uani d . 1 . . O O11 -.08741(14) .4592(2) .10686(16) .0364(6) Uani d . 1 . . O O12 -.21217(13) .4016(2) .16933(16) .0373(6) Uani d . 1 . . O O13 -.15959(14) .59953(19) .19927(14) .0333(6) Uani d . 1 . . O O14 -.10018(15) .4256(2) .26829(16) .0418(6) Uani d . 1 . . O N1 -.10757(14) .0416(2) .07287(15) .0191(5) Uani d . 1 . . N N4 .06031(14) .1575(2) .04446(15) .0174(5) Uani d . 1 . . N N4'' -.04112(16) .3352(2) -.13912(18) .0292(6) Uani d . 1 . . N C2 -.08223(18) .1679(3) .1021(2) .0221(7) Uani d . 1 . . C H2A -.1138 .1932 .1574 .0286(19) Uiso calc R 1 . . H H2B -.0941 .2265 .0509 .0286(19) Uiso calc R 1 . . H C3 .00716(17) .1732(3) .12561(19) .0198(6) Uani d . 1 . . C H3A .0191 .2535 .1552 .0286(19) Uiso calc R 1 . . H H3B .0196 .1082 .1719 .0286(19) Uiso calc R 1 . . H C4' .05155(18) .2586(3) -.02220(19) .0213(6) Uani d . 1 . . C H4'A .1038 .2719 -.0539 .0286(19) Uiso calc R 1 . . H H4'B .0383 .3347 .0124 .0286(19) Uiso calc R 1 . . H C4'' -.01313(17) .2359(3) -.09541(18) .0195(5) Uani d . 1 . . C C5 .14479(17) .1499(3) .07815(19) .0214(5) Uani d . 1 . . C H5A .1466 .0977 .1348 .0286(19) Uiso calc R 1 . . H H5B .1633 .2332 .0960 .0286(19) Uiso calc R 1 . . H C6 .20235(17) .0973(3) .0059(2) .0221(4) Uani d . 1 . . C H6A .1990 .1482 -.0513 .0286(19) Uiso calc R 1 . . H H6B .2581 .1040 .0305 .0286(19) Uiso calc R 1 . . H C7 .18652(16) -.0361(3) -.02043(19) .0203(4) Uani d . 1 . . C H7 .1811 -.0852 .0383 .0286(19) Uiso calc R 1 . . H C7' .25457(18) -.0905(3) -.0780(2) .0319(8) Uani d . 1 . . C H7'A .2419 -.1762 -.0933 .0286(19) Uiso calc R 1 . . H H7'B .3049 -.0872 -.0419 .0286(19) Uiso calc R 1 . . H H7'C .2607 -.0432 -.1358 .0286(19) Uiso calc R 1 . . H H1O -.1850 .1010 -.2446 .0286(19) Uiso d . 1 . . H H2O -.0981 .1098 -.2126 .0286(19) Uiso d . 1 . . H H1N -.0621 .0199 .0389 .0286(19) Uiso d . 1 . . H H2N -.1054 -.0015 .1244 .0286(19) Uiso d . 1 . . H H3N -.0810 .3208 -.1859 .0286(19) Uiso d . 1 . . H H4N -.0189 .4118 -.1205 .0286(19) 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 Cl1 .0234(4) .0209(3) .0262(4) .0003(3) -.0021(3) -.0017(3) O1W .0283(12) .0495(15) .0246(11) .0001(11) -.0007(9) -.0103(10) O4'' .0276(12) .0244(12) .0226(10) -.0038(9) -.0065(9) .0002(8) O11 .0401(14) .0278(13) .0416(13) -.0058(11) .0160(11) -.0072(10) O12 .0259(12) .0386(14) .0472(14) -.0101(11) .0005(10) -.0089(11) O13 .0443(15) .0233(12) .0323(12) .0057(11) -.0029(11) -.0032(10) O14 .0475(16) .0356(14) .0420(14) .0084(12) -.0193(12) .0046(11) N1 .0190(12) .0198(12) .0185(11) .0008(11) -.0007(9) .0007(10) N4 .0175(12) .0174(12) .0172(11) -.0018(10) -.0012(9) .0027(9) N4'' .0292(15) .0275(14) .0307(14) .0003(12) -.0062(12) .0057(11) C2 .0256(16) .0179(15) .0226(15) .0010(13) .0026(12) -.0023(12) C3 .0235(15) .0188(15) .0170(13) .0001(12) -.0018(12) -.0022(11) C4' .0257(16) .0144(14) .0237(14) -.0047(12) -.0001(12) .0028(11) C4'' .0197(14) .021 .018 .001 .002 .006 C5 .0215(14) .021 .021 -.005 -.006 .000 C6 .0181(13) .024 .024 -.004 -.002 .005 C7 .0171(13) .022 .022 .001 -.001 .001 C7' .0197(16) .042(2) .0340(17) .0012(15) .0036(14) -.0018(15) 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 O14 . 1.429(2) no Cl1 O13 . 1.442(2) no Cl1 O11 . 1.440(2) no Cl1 O12 . 1.444(2) no O4'' C4'' . 1.241(3) yes N1 C2 . 1.495(4) yes N1 C7 3 1.507(3) yes N4 C3 . 1.471(3) yes N4 C4' . 1.463(3) yes N4 C5 . 1.481(3) yes N4'' C4'' . 1.331(4) yes C2 C3 . 1.519(4) yes C4' C4'' . 1.516(4) yes C5 C6 . 1.521(4) yes C6 C7 . 1.521(4) yes C7 C7' . 1.520(4) yes C7 N1 3 1.507(3) no