#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200712.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_2200712 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m467 _journal_page_last m469 _publ_section_title ; trans-Bis(1,4-butanediamine)dichlorocobalt(III) chloride monohydrate ; _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 'Fujimoto, Kazuya' 'Nagata, Kiyonori' 'Suzuki, Honoh' 'Kanamori, Kan' _chemical_formula_moiety 'C8 H24 Cl2 Co N4 1+, Cl 1-, H2 O' _chemical_formula_sum 'C8 H26 Cl3 Co N4 O' _chemical_formula_iupac '[Co Cl2 (C4 H12 N2)2] Cl, H2 O' _chemical_formula_weight 359.61 _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 14.914(5) _cell_length_b 13.560(6) _cell_length_c 8.994(4) _cell_angle_alpha 90.00 _cell_angle_beta 122.75(2) _cell_angle_gamma 90.00 _cell_volume 1529.8(11) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.561 _diffrn_ambient_temperature 296(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 Co .42289(14) .25059(5) .0390(2) .02536(10) Uani d . 1 . . Co Cl1 .30277(14) .18861(11) -.2308(2) .0383(3) Uani d . 1 . . Cl Cl2 .54476(14) .30961(12) .3100(2) .0400(3) Uani d . 1 . . Cl N1 .4330(4) .1178(4) .1442(7) .0414(12) Uani d . 1 . . N H1A .4566 .0757 .0953 .050 Uiso calc R 1 . . H H1B .4847 .1219 .2597 .050 Uiso calc R 1 . . H N2 .3023(4) .2882(4) .0608(6) .0333(10) Uani d . 1 B . N H2A .2846 .3502 .0192 .040 Uiso calc R 1 . . H H2B .2472 .2497 -.0158 .040 Uiso calc R 1 . . H C1 .3404(7) .0699(5) .1336(11) .0577(19) Uani d . 1 B . C H1C .3497 -.0010 .1375 .069 Uiso calc R 1 . . H H1D .2765 .0861 .0207 .069 Uiso calc R 1 . . H C2 .3246(9) .1000(6) .2800(13) .086(3) Uani d . 1 . . C H2C .2519 .0837 .2419 .103 Uiso calc R 1 A 1 H H2D .3710 .0591 .3820 .103 Uiso calc R 1 A 1 H C3A .3418(17) .1945(12) .335(2) .057(4) Uani d P .50 B 1 C H3AA .4187 .2009 .4085 .068 Uiso calc PR .50 B 1 H H3AB .3168 .1991 .4139 .068 Uiso calc PR .50 B 1 H C3B .2687(8) .1950(8) .2691(11) .0320(19) Uani d P .50 B 2 C H3BA .1936 .1868 .1792 .038 Uiso calc PR .50 B 2 H H3BB .2745 .2041 .3809 .038 Uiso calc PR .50 B 2 H C4 .3048(6) .2863(5) .2297(9) .0472(16) Uani d . 1 . . C H4A .3505 .3397 .3040 .057 Uiso calc R 1 B 1 H H4B .2335 .3003 .2015 .057 Uiso calc R 1 B 1 H N3 .4171(4) .3824(3) -.0629(6) .0320(9) Uani d . 1 . . N H3C .3703 .3776 -.1804 .038 Uiso calc R 1 . . H H3D .3883 .4241 -.0221 .038 Uiso calc R 1 . . H N4 .5462(4) .2143(4) .0190(6) .0331(10) Uani d . 1 D . N H4C .5992 .2562 .0901 .040 Uiso calc R 1 . . H H4D .5676 .1542 .0682 .040 Uiso calc R 1 . . H C5 .5146(6) .4322(4) -.0365(9) .0448(13) Uani d . 1 D . C H5A .5745 .4176 .0819 .054 Uiso calc R 1 . . H H5B .5034 .5030 -.0443 .054 Uiso calc R 1 . . H C6 .5438(7) .4019(5) -.1691(11) .0579(16) Uani d . 1 . . C H6A .4864 .4265 -.2827 .069 Uiso calc R 1 C 1 H H6B .6062 .4407 -.1386 .069 Uiso calc R 1 C 1 H C7A .564(3) .3123(16) -.200(4) .106(9) Uani d P .50 D 1 C H7AA .6399 .3125 -.1520 .127 Uiso calc PR .50 D 1 H H7AB .5296 .3097 -.3272 .127 Uiso calc PR .50 D 1 H C7B .5020(7) .3022(9) -.2556(12) .0244(19) Uani d P .50 D 2 C H7BA .4254 .3028 -.3096 .029 Uiso calc PR .50 D 2 H H7BB .5141 .2971 -.3509 .029 Uiso calc PR .50 D 2 H C8 .5428(6) .2105(4) -.1508(9) .0436(15) Uani d . 1 . . C H8A .4734 .1871 -.2449 .052 Uiso calc R 1 D 1 H H8B .5961 .1643 -.1386 .052 Uiso calc R 1 D 1 H Cl3 .25888(14) .47305(13) .5027(2) .0576(3) Uani d . 1 . . Cl O .0882(5) .4928(4) .0955(8) .0846(19) Uani d D 1 . . O H1WA .138(3) .497(7) .199(3) .101 Uiso d D 1 . . H H1WB .111(5) .484(7) .031(7) .101 Uiso d 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 Co .02508(17) .02802(18) .02302(16) .00227(13) .01304(13) .00186(12) Cl1 .0326(7) .0460(7) .0301(7) -.0009(6) .0129(6) -.0062(6) Cl2 .0357(8) .0487(8) .0289(6) .0007(6) .0130(6) -.0048(6) N1 .053(3) .035(2) .045(3) .005(2) .033(3) .010(2) N2 .035(3) .033(2) .039(3) .0050(17) .025(2) .0056(17) C1 .083(5) .036(3) .083(5) -.010(3) .064(5) .000(3) C2 .147(9) .064(4) .118(7) .031(5) .117(7) .034(5) C3A .082(13) .061(9) .043(8) .004(8) .043(9) .003(7) C3B .022(4) .056(6) .019(3) .004(4) .012(3) .004(3) C4 .060(4) .061(4) .039(3) -.008(3) .039(3) -.012(3) N3 .034(2) .0303(19) .034(2) .0063(17) .021(2) .0040(17) N4 .030(3) .036(2) .034(3) .0069(17) .018(2) .0050(17) C5 .058(4) .033(2) .063(3) -.004(2) .046(3) .000(2) C6 .080(4) .049(3) .079(4) -.013(3) .065(4) -.005(3) C7A .18(3) .083(14) .122(19) .048(17) .13(2) .048(13) C7B .016(4) .044(5) .017(4) .002(4) .011(3) -.001(4) C8 .050(4) .040(3) .055(4) .009(2) .038(4) .000(3) Cl3 .0700(9) .0500(6) .0695(8) -.0165(7) .0487(8) -.0096(7) O .092(4) .067(3) .123(5) .031(3) .077(4) .042(4) 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 Co Cl1 . 2.2582(19) yes Co Cl2 . 2.2571(19) yes Co N1 . 2.002(5) yes Co N2 . 1.978(4) yes Co N3 . 1.989(4) yes Co N4 . 2.003(4) yes N1 H1A . .9000 no N1 H1B . .9000 no N1 C1 . 1.482(8) no N2 H2A . .9000 no N2 H2B . .9000 no N2 C4 . 1.500(7) no C1 H1C . .9700 no C1 H1D . .9700 no C1 C2 . 1.513(9) no C2 H2C . .9700 no C2 H2D . .9700 no C2 C3A . 1.346(18) no C2 C3B . 1.509(14) no C3A H3AA . .9700 no C3A H3AB . .9700 no C3A C4 . 1.476(17) no C3B H3BA . .9700 no C3B H3BB . .9700 no C3B C4 . 1.468(13) no C4 H4A . .9700 no C4 H4B . .9700 no N3 H3C . .9000 no N3 H3D . .9000 no N3 C5 . 1.501(7) no N4 H4C . .9000 no N4 H4D . .9000 no N4 C8 . 1.501(7) no C5 H5A . .9700 no C5 H5B . .9700 no C5 C6 . 1.531(8) no C6 H6A . .9700 no C6 H6B . .9700 no C6 C7A . 1.32(2) no C6 C7B . 1.516(13) no C7A H7AA . .9700 no C7A H7AB . .9700 no C7A C8 . 1.53(2) no C7B H7BA . .9700 no C7B H7BB . .9700 no C7B C8 . 1.477(13) no C8 H8A . .9700 no C8 H8B . .9700 no O H1WA . .82(5) no O H1WB . .83(8) no