#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200034.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_2200034 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m17 _journal_page_last m18 _publ_section_title ; [N-(2-Aminoethyl)-N,N-bis(3-aminopropyl)amine]dichlorocobalt(III) chloride, [Co(abap)Cl~2~]Cl ; loop_ _publ_author_name 'Fanshawe, Rachel L.' 'Clark, Charles R.' 'Blackman, Allan G.' _chemical_formula_moiety 'C8 H22 Cl2 Co N4 1+, Cl 1-' _chemical_formula_sum 'C8 H22 Cl3 Co N4' _chemical_formula_iupac '[Co Cl2 (C8 H22 N4)] Cl' _chemical_formula_weight 339.58 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.405(2) _cell_length_b 10.2633(14) _cell_length_c 15.9652(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1377.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.638 _diffrn_ambient_temperature 173(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 Co1 .83241(3) .94312(3) .904417(19) .01263(7) Uani d . 1 . . Co Cl1 1.07387(7) 1.00598(6) .95605(4) .02292(13) Uani d . 1 . . Cl Cl2 .75209(7) .86582(5) 1.02940(3) .01936(12) Uani d . 1 . . Cl Cl3 1.18810(7) .81084(6) .72166(4) .02283(13) Uani d . 1 . . Cl N11 .9031(2) 1.0042(2) .79472(11) .0174(4) Uani d . 1 . . N H11A .8943 1.0934 .7920 .021 Uiso calc R 1 . . H H11B 1.0083 .9825 .7869 .021 Uiso calc R 1 . . H N12 .7618(2) 1.11931(19) .93904(12) .0185(4) Uani d . 1 . . N H12A .8282 1.1453 .9817 .022 Uiso calc R 1 . . H H12B .7811 1.1741 .8946 .022 Uiso calc R 1 . . H N13 .9374(2) .77486(18) .88178(12) .0152(4) Uani d . 1 . . N H13A .9886 .7831 .8311 .018 Uiso calc R 1 . . H H13B 1.0153 .7648 .9217 .018 Uiso calc R 1 . . H N14 .6235(2) .89841(18) .84746(12) .0147(4) Uani d . 1 . . N C1 .8049(3) .9440(3) .72812(14) .0215(5) Uani d . 1 . . C H1A .8399 .8533 .7177 .026 Uiso calc R 1 . . H H1B .8150 .9940 .6753 .026 Uiso calc R 1 . . H C2 .6358(3) .9459(3) .75831(14) .0202(5) Uani d . 1 . . C H2A .5700 .8898 .7217 .024 Uiso calc R 1 . . H H2B .5937 1.0359 .7547 .024 Uiso calc R 1 . . H C3 .4762(3) .9593(2) .88573(15) .0198(5) Uani d . 1 . . C H3A .4558 .9161 .9401 .024 Uiso calc R 1 . . H H3B .3847 .9397 .8488 .024 Uiso calc R 1 . . H C4 .4800(3) 1.1056(2) .90051(19) .0254(5) Uani d . 1 . . C H4A .5085 1.1498 .8475 .030 Uiso calc R 1 . . H H4B .3723 1.1353 .9167 .030 Uiso calc R 1 . . H C5 .5963(3) 1.1457(2) .96740(17) .0237(5) Uani d . 1 . . C H5A .5838 1.2398 .9795 .028 Uiso calc R 1 . . H H5B .5745 1.0966 1.0195 .028 Uiso calc R 1 . . H C6 .5835(3) .7542(2) .84920(16) .0191(5) Uani d . 1 . . C H6A .5558 .7308 .9076 .023 Uiso calc R 1 . . H H6B .4868 .7410 .8149 .023 Uiso calc R 1 . . H C7 .7082(3) .6590(2) .81917(16) .0214(5) Uani d . 1 . . C H7A .6595 .5717 .8132 .026 Uiso calc R 1 . . H H7B .7469 .6865 .7633 .026 Uiso calc R 1 . . H C8 .8472(3) .6508(2) .87878(14) .0184(5) Uani d . 1 . . C H8A .8078 .6296 .9356 .022 Uiso calc R 1 . . H H8B .9191 .5797 .8608 .022 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 Co1 .01138(14) .01210(13) .01442(13) -.00034(13) .00047(12) -.00006(12) Cl1 .0152(3) .0213(3) .0322(3) -.0019(2) -.0044(2) -.0048(3) Cl2 .0207(3) .0223(3) .0151(2) -.0005(2) .0019(2) .0012(2) Cl3 .0222(3) .0175(3) .0288(3) -.0001(2) .0054(3) -.0045(2) N11 .0158(10) .0170(9) .0194(10) .0016(9) .0026(8) .0020(8) N12 .0176(10) .0156(9) .0222(10) -.0009(9) .0009(9) -.0027(8) N13 .0121(10) .0157(9) .0178(10) .0004(8) -.0014(8) .0002(7) N14 .0134(10) .0146(9) .0162(9) .0011(7) .0005(7) .0013(7) C1 .0238(13) .0249(11) .0157(10) .0028(11) -.0006(9) .0038(11) C2 .0197(12) .0248(12) .0160(10) .0032(11) -.0044(9) .0041(10) C3 .0108(11) .0207(13) .0281(13) .0024(10) .0038(9) -.0024(10) C4 .0167(12) .0221(12) .0374(14) .0068(10) .0017(12) -.0036(12) C5 .0221(13) .0178(11) .0312(13) .0056(10) .0070(11) -.0060(11) C6 .0155(12) .0153(11) .0265(13) -.0042(10) -.0031(10) -.0012(10) C7 .0196(13) .0173(11) .0273(13) -.0002(10) -.0050(10) -.0046(10) C8 .0183(12) .0130(10) .0238(11) .0008(10) -.0017(10) .0010(9) 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 Co1 N11 . 1.9528(19) yes Co1 N13 . 1.9728(19) yes Co1 N12 . 1.982(2) yes Co1 N14 . 2.030(2) yes Co1 Cl2 . 2.2510(6) yes Co1 Cl1 . 2.2835(8) yes N11 C1 . 1.481(3) yes N12 C5 . 1.487(3) yes N13 C8 . 1.482(3) yes N14 C2 . 1.508(3) yes N14 C3 . 1.516(3) yes N14 C6 . 1.518(3) yes C1 C2 . 1.501(3) yes C3 C4 . 1.520(3) yes C4 C5 . 1.505(4) yes C6 C7 . 1.510(3) yes C7 C8 . 1.510(3) yes _cod_database_code 2200034