#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011842.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_2011842 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 388 _journal_page_last 391 _publ_section_title ; Aminoguanidinium(1+) aminoguanidinium(2+) hexachloroantimonate(III) at 295 and 92 K ; _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _[local]_cod_cif_authors_sg_H-M 'P c' loop_ _publ_author_name 'Bujak, Maciej' 'Osadczuk, Przemys\/law' 'Zaleski, Jacek' _chemical_formula_moiety 'CH7 N4 + , CH8 N4 2+ , SbCl6 3- ' _chemical_formula_sum 'C2 H15 Cl6 N8 Sb' _chemical_formula_iupac '(CH7 N4 )(CH8 N4 )[SbCl6 ]' _chemical_formula_weight 485.67 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 7.426(2) _cell_length_b 13.836(3) _cell_length_c 15.403(3) _cell_angle_alpha 90.00 _cell_angle_beta 95.27(3) _cell_angle_gamma 90.00 _cell_volume 1575.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 92.0(5) _exptl_crystal_density_diffrn 2.047 _diffrn_ambient_temperature 295(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 Sb1 .21663(3) .24731(2) .50009(2) .01226(7) Uani d . 1 . . Sb Cl1 .16847(15) .08646(7) .43343(7) .0197(2) Uani d . 1 . . Cl Cl2 .31288(14) .43630(7) .57333(6) .01589(19) Uani d . 1 . . Cl Cl3 -.02444(13) .32359(7) .39779(6) .0187(2) Uani d . 1 . . Cl Cl4 .50038(14) .17844(7) .61877(7) .0210(2) Uani d . 1 . . Cl Cl5 -.00845(14) .21124(7) .61105(7) .0219(2) Uani d . 1 . . Cl Cl6 .46172(13) .29562(7) .38473(6) .0180(2) Uani d . 1 . . Cl Sb2 -.21786(2) .73996(2) .498970(10) .01230(7) Uani d . 1 . . Sb Cl7 -.43114(13) .69876(7) .60558(6) .0179(2) Uani d . 1 . . Cl Cl8 .03592(14) .79826(7) .37311(7) .0203(2) Uani d . 1 . . Cl Cl9 -.19014(16) .90405(7) .55862(7) .0221(2) Uani d . 1 . . Cl Cl10 -.32523(15) .55302(7) .42652(7) .0192(2) Uani d . 1 . . Cl Cl11 -.46382(13) .79786(7) .39081(6) .01658(19) Uani d . 1 . . Cl Cl12 .04560(13) .65015(7) .61760(6) .01566(19) Uani d . 1 . . Cl C1 -.2339(6) .4386(3) .6944(3) .0145(8) Uani d . 1 . . C N1 -.3151(4) .3646(2) .7274(2) .0156(7) Uani d . 1 . . N H11 -.3198 .3640 .7856 .051(4) Uiso d R 1 . . H H12 -.3706 .3151 .6980 .051(4) Uiso d R 1 . . H N2 -.1783(4) .5131(2) .7429(2) .0194(7) Uani d . 1 . . N H21 -.1816 .5063 .8008 .051(4) Uiso d R 1 . . H H22 -.1412 .5673 .7176 .051(4) Uiso d R 1 . . H N3 -.1992(5) .4407(2) .6096(2) .0170(7) Uani d . 1 . . N H3 -.1778 .4975 .5838 .021(6) Uiso d R 1 . . H N4 -.2892(5) .3740(3) .5504(2) .0179(8) Uani d . 1 . . N H41 -.4094 .3800 .5525 .039(6) Uiso d R 1 . . H H42 -.2520 .3151 .5692 .039(6) Uiso d R 1 . . H H43 -.3054 .3802 .4920 .039(6) Uiso d R 1 . . H C2 .2442(5) .5527(3) .3096(3) .0158(8) Uani d . 1 . . C N5 .2253(5) .6343(2) .2676(2) .0164(7) Uani d . 1 . . N H51 .2572 .6366 .2127 .051(4) Uiso d R 1 . . H H52 .1772 .6867 .2912 .051(4) Uiso d R 1 . . H N6 .2853(5) .4718(2) .2716(2) .0193(7) Uani d . 1 . . N H61 .2552 .4707 .2136 .051(4) Uiso d R 1 . . H H62 .3161 .4168 .3004 .051(4) Uiso d R 1 . . H N7 .2093(5) .5466(2) .3952(2) .0172(7) Uani d . 1 . . N H7 .2510 .4946 .4258 .021(6) Uiso d R 1 . . H N8 .2636(5) .6259(2) .4510(2) .0159(7) Uani d . 1 . . N H81 .3837 .6262 .4658 .039(6) Uiso d R 1 . . H H82 .2290 .6222 .5053 .039(6) Uiso d R 1 . . H H83 .2355 .6845 .4282 .039(6) Uiso d R 1 . . H C3 .2785(6) .0559(3) .1963(3) .0193(9) Uani d . 1 . . C N9 .2154(5) .1391(3) .2207(2) .0209(8) Uani d . 1 . . N H91 .2056 .1530 .2771 .051(4) Uiso d R 1 . . H H92 .2112 .1856 .1798 .051(4) Uiso d R 1 . . H N10 .3108(5) -.0167(3) .2520(2) .0246(8) Uani d . 1 . . N H101 .3022 -.0018 .3083 .051(4) Uiso d R 1 . . H H102 .3684 -.0678 .2313 .051(4) Uiso d R 1 . . H N11 .3114(5) .0419(3) .1131(2) .0174(7) Uani d . 1 . . N H111 .3397 -.0202 .1033 .021(6) Uiso d R 1 . . H N12 .2699(5) .1169(2) .0527(2) .0222(8) Uani d . 1 . . N H121 .1863 .1040 .0082 .051(4) Uiso d R 1 . . H H122 .3629 .1262 .0201 .051(4) Uiso d R 1 . . H C4 -.2714(7) 1.0646(4) .3292(4) .0408(15) Uani d U 1 . . C N13 -.2955(5) 1.1322(2) .2730(2) .0213(8) Uani d . 1 . . N H131 -.3364 1.1903 .2887 .051(4) Uiso d R 1 . . H H132 -.2711 1.1218 .2176 .051(4) Uiso d R 1 . . H N14 -.3162(6) 1.0891(3) .4194(3) .0425(13) Uani d . 1 . . N H141 -.3567 1.1486 .4312 .051(4) Uiso d R 1 . . H H142 -.3026 1.0443 .4619 .051(4) Uiso d R 1 . . H N151 -.2085(6) .9824(3) .3178(3) .0193(9) Uani d PU .75 . . N H151 -.1932 .9383 .3608 .021(6) Uiso d PR .75 . . H N152 -.2463(18) 1.0219(11) .3857(9) .020(3) Uani d PU .25 . . N H152 -.2500 1.0128 .4434 .021(6) Uiso d PR .25 . . H N16 -.1662(5) .9643(3) .2374(2) .0317(9) Uani d . 1 . . N H161 -.0499 .9572 .2266 .051(4) Uiso d R 1 . . H H162 -.2533 .9548 .1936 .051(4) Uiso d 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 Sb1 .01483(15) .01068(12) .01142(14) .00152(9) .00200(12) .00028(9) Cl1 .0291(6) .0134(4) .0170(5) -.0010(4) .0035(4) -.0016(4) Cl2 .0215(5) .0151(4) .0115(4) .0021(4) .0041(4) .0010(3) Cl3 .0179(5) .0224(5) .0159(5) .0029(4) .0017(4) .0046(4) Cl4 .0217(5) .0158(5) .0250(5) -.0028(4) -.0005(4) .0042(4) Cl5 .0236(5) .0238(5) .0196(5) .0035(4) .0089(4) .0044(4) Cl6 .0205(5) .0167(5) .0175(5) .0039(4) .0059(4) .0005(4) Sb2 .01313(14) .01184(12) .01204(14) .00000(11) .00177(12) .00080(11) Cl7 .0156(5) .0238(5) .0148(5) -.0017(4) .0040(4) .0013(4) Cl8 .0200(5) .0261(5) .0152(5) .0055(4) .0044(4) .0012(4) Cl9 .0282(6) .0201(5) .0182(5) -.0038(4) .0034(4) -.0042(4) Cl10 .0243(5) .0166(5) .0174(5) .0044(4) .0069(4) .0034(4) Cl11 .0140(4) .0189(5) .0166(4) -.0002(4) .0002(3) .0030(4) Cl12 .0145(5) .0195(5) .0133(4) -.0001(4) .0027(3) .0031(4) C1 .014(2) .0148(19) .0151(19) .0010(16) .0022(15) .0009(16) N1 .0156(16) .0178(17) .0138(16) -.0024(14) .0032(14) .0016(13) N2 .0241(19) .0186(18) .0164(16) -.0051(14) .0065(14) .0011(14) N3 .0199(19) .0169(18) .0149(17) -.0063(14) .0055(14) .0017(13) N4 .0207(19) .0212(18) .0115(17) -.0002(14) -.0001(14) .0037(13) C2 .011(2) .021(2) .015(2) -.0036(16) -.0010(16) .0026(17) N5 .0219(18) .0193(17) .0084(15) .0050(14) .0033(13) .0003(13) N6 .0281(19) .0146(17) .0145(16) .0021(14) -.0020(14) -.0017(13) N7 .024(2) .0156(17) .0115(16) -.0044(14) -.0008(14) .0025(13) N8 .0174(18) .0161(17) .0137(17) -.0036(14) -.0002(14) -.0010(13) C3 .019(2) .019(2) .020(2) -.0001(17) -.0007(16) -.0051(17) N9 .028(2) .0199(18) .0158(17) .0072(15) .0067(15) -.0027(13) N10 .036(2) .022(2) .0159(17) .0115(16) .0067(15) .0040(14) N11 .0217(19) .0129(17) .0178(17) .0014(14) .0032(14) .0012(13) N12 .033(2) .0165(17) .0179(18) .0004(15) .0070(15) .0041(14) C4 .024(3) .036(3) .059(4) -.011(2) -.016(3) .023(3) N13 .032(2) .0149(17) .0177(17) .0069(15) .0073(15) .0019(14) N14 .051(3) .026(2) .056(3) .024(2) .037(2) .015(2) N151 .021(2) .016(2) .022(2) .0017(18) .0064(18) .0023(18) N152 .016(7) .024(7) .021(7) -.012(6) .000(5) -.002(6) N16 .033(2) .028(2) .032(2) -.0041(17) -.0065(17) .0057(17) 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 Sb1 Cl1 . 2.4633(11) y Sb1 Cl2 . 2.9108(11) y Sb1 Cl3 . 2.5067(12) y Sb1 Cl4 . 2.8253(13) y Sb1 Cl5 . 2.5472(13) y Sb1 Cl6 . 2.7405(13) y Sb2 Cl7 . 2.4511(12) y Sb2 Cl8 . 2.9380(13) y Sb2 Cl9 . 2.4508(11) y Sb2 Cl10 . 2.8995(12) y Sb2 Cl11 . 2.4888(12) y Sb2 Cl12 . 2.8379(12) y C1 N1 . 1.314(5) ? C1 N2 . 1.316(5) ? C1 N3 . 1.356(5) ? N3 N4 . 1.421(5) ? N1 H11 . .8999 ? N1 H12 . .9000 ? N2 H21 . .9001 ? N2 H22 . .9000 ? N3 H3 . .8999 ? N4 H41 . .9000 ? N4 H42 . .9000 ? N4 H43 . .9000 ? C2 N5 . 1.303(5) ? C2 N6 . 1.312(5) ? C2 N7 . 1.369(5) ? N7 N8 . 1.429(5) ? N5 H51 . .8999 ? N5 H52 . .8999 ? N6 H61 . .9001 ? N6 H62 . .9000 ? N7 H7 . .9000 ? N8 H81 . .9000 ? N8 H82 . .9000 ? N8 H83 . .9000 ? C3 N9 . 1.311(5) ? C3 N10 . 1.328(5) ? C3 N11 . 1.341(6) ? N11 N12 . 1.408(5) ? N9 H91 . .9001 ? N9 H92 . .9000 ? N10 H101 . .9001 ? N10 H102 . .9000 ? N11 H111 . .9001 ? N12 H121 . .9000 ? N12 H122 . .9000 ? C4 N13 . 1.276(6) ? C4 N14 . 1.497(8) ? C4 N152 . 1.055(15) ? C4 N151 . 1.249(7) ? N151 N16 . 1.330(6) ? N13 H131 . .9000 ? N13 H132 . .9000 ? N14 H141 . .9001 ? N14 H142 . .9000 ? N151 H151 . .9000 ? N152 H152 . .9001 ? N16 H161 . .9000 ? N16 H162 . .9000 ?