#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200710.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_2200710 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m448 _journal_page_last m450 _publ_section_title ; Absolute configuration of \L-(+)~589~-tris(ethylenediamine)cobalt(III) triiodide monohydrate ; loop_ _publ_author_name 'Ryo Matsuki' 'Shiro, Motoo' 'Asahi, Toru' 'Asai, Hiroshi' _chemical_formula_moiety 'C6 H24 Co N6 3+, 3I 1-, H2 O ' _chemical_formula_sum 'C6 H26 Co I3 N6 O' _[local]_cod_chemical_formula_sum_orig 'C6 H26 Co I3 N6 O ' _chemical_formula_iupac '[Co (C2 H8 N2)3] I3, H2O' _chemical_formula_weight 637.96 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 8.4086(4) _cell_length_b 11.2321(6) _cell_length_c 18.7217(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1768.20(10) _cell_formula_units_Z 4 _cell_measurement_temperature 123.2 _exptl_crystal_density_diffrn 2.397 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 I1 -.27354(3) .29713(2) .430980(10) .01783(5) Uani d . 1.00 . . I I2 .27602(3) .20650(2) .153420(10) .01797(5) Uani d . 1.00 . . I I3 -.23108(3) .39484(2) .192870(10) .01579(5) Uani d . 1.00 . . I Co1 .21642(5) .47850(4) .35446(2) .00957(8) Uani d . 1.00 . . Co O1 .5136(5) .5259(3) .5261(2) .0356(9) Uani d . 1.00 . . O N1 .3277(4) .3618(3) .4132(2) .0141(6) Uani d . 1.00 . . N N2 .1070(3) .3399(3) .3121(2) .0137(6) Uani d . 1.00 . . N N3 .3900(3) .4734(3) .2839(2) .0149(6) Uani d . 1.00 . . N N4 .1087(3) .5838(3) .2858(2) .0146(6) Uani d . 1.00 . . N N5 .3167(4) .6136(3) .4054(2) .0164(6) Uani d . 1.00 . . N N6 .0457(4) .4964(3) .4252(2) .0165(6) Uani d . 1.00 . . N C1 .3161(4) .2424(3) .3780(2) .0164(7) Uani d . 1.00 . . C C2 .1474(4) .2302(3) .3539(2) .0147(7) Uani d . 1.00 . . C C3 .3620(4) .5643(3) .2267(2) .0177(7) Uani d . 1.00 . . C C4 .1846(4) .5692(3) .2146(2) .0169(7) Uani d . 1.00 . . C C5 .2028(5) .6670(3) .4564(2) .0230(9) Uani d . 1.00 . . C C6 .1054(5) .5660(4) .4877(2) .0228(9) Uani d . 1.00 . . C H1N .4362 .3839 .4177 .0170 Uiso calc . 1.00 . . H H1N' .2802 .3585 .4592 .0170 Uiso calc . 1.00 . . H H1O .579(9) .459(6) .523(4) .0431 Uiso d . 1.00 . . H H1O' .542(8) .575(6) .568(4) .0431 Uiso d . 1.00 . . H H1a .3862 .2383 .3383 .0196 Uiso calc . 1.00 . . H H1b .3419 .1812 .4111 .0196 Uiso calc . 1.00 . . H H2N -.0047 .3524 .3134 .0164 Uiso calc . 1.00 . . H H2N' .1404 .3302 .2640 .0164 Uiso calc . 1.00 . . H H2a .0791 .2233 .3941 .0176 Uiso calc . 1.00 . . H H2b .1364 .1616 .3246 .0176 Uiso calc . 1.00 . . H H3N .4880 .4898 .3071 .0180 Uiso calc . 1.00 . . H H3N' .3942 .3964 .2630 .0180 Uiso calc . 1.00 . . H H3a .4001 .6399 .2416 .0212 Uiso calc . 1.00 . . H H3b .4147 .5414 .1839 .0212 Uiso calc . 1.00 . . H H4N -.0006 .5630 .2828 .0175 Uiso calc . 1.00 . . H H4N' .1183 .6641 .3009 .0175 Uiso calc . 1.00 . . H H4a .1492 .4975 .1929 .0202 Uiso calc . 1.00 . . H H4b .1587 .6348 .1848 .0202 Uiso calc . 1.00 . . H H5N .4072 .5859 .4308 .0197 Uiso calc . 1.00 . . H H5N' .3485 .6722 .3717 .0197 Uiso calc . 1.00 . . H H5a .2585 .7074 .4932 .0276 Uiso calc . 1.00 . . H H5b .1351 .7215 .4322 .0276 Uiso calc . 1.00 . . H H6N -.0414 .5372 .4041 .0197 Uiso calc . 1.00 . . H H6N' .0119 .4200 .4408 .0197 Uiso calc . 1.00 . . H H6a .0189 .5966 .5147 .0274 Uiso calc . 1.00 . . H H6b .1699 .5173 .5174 .0274 Uiso calc . 1.00 . . 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 I1 .01328(9) .02180(10) .01840(10) .00009(9) -.00024(7) -.00200(8) I2 .01700(10) .02020(10) .01671(9) -.00206(9) .00326(8) -.00106(8) I3 .01590(9) .01023(9) .02120(10) .00086(7) .00111(8) .00006(7) Co1 .0094(2) .0080(2) .0114(2) .0001(2) -.0005(2) -.00040(10) O1 .045(2) .035(2) .027(2) .002(2) -.012(2) -.0090(10) N1 .0150(10) .0140(10) .0130(10) .0017(10) -.0040(10) -.0009(9) N2 .0140(10) .0130(10) .0150(10) -.0012(9) -.0050(10) .0010(10) N3 .0140(10) .0180(10) .0130(10) .0010(10) .0019(9) .0015(10) N4 .0150(10) .0110(10) .0170(10) .0014(10) .0008(10) .0043(10) N5 .0210(10) .0120(10) .0160(10) -.0050(10) -.0010(10) -.0022(10) N6 .0170(10) .0120(10) .0200(10) -.0010(10) .0065(9) .0010(10) C1 .0180(10) .0110(10) .021(2) .0050(10) .0000(10) -.0020(10) C2 .0200(10) .0080(10) .0160(10) .0010(10) -.0020(10) -.0010(10) C3 .0160(10) .019(2) .018(2) .0020(10) .0050(10) .0060(10) C4 .0190(10) .016(2) .0160(10) .0000(10) -.0020(10) .0040(10) C5 .030(2) .018(2) .021(2) .0000(10) .0070(10) -.0050(10) C6 .031(2) .019(2) .018(2) -.0010(10) .0080(10) -.0030(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag CO1 N1 . . 1.949(3) yes CO1 N2 . . 1.975(3) yes CO1 N3 . . 1.969(3) yes CO1 N4 . . 1.968(3) yes CO1 N5 . . 1.981(3) yes CO1 N6 . . 1.963(3) yes O1 H1O . . .93(7) no O1 H1O' . . .99(7) no N1 C1 . . 1.497(4) no N1 H1N . . .950 no N1 H1N' . . .950 no N2 C2 . . 1.499(4) no N2 H2N . . .950 no N2 H2N' . . .950 no N3 C3 . . 1.499(5) no N3 H3N . . .950 no N3 H3N' . . .950 no N4 C4 . . 1.486(5) no N4 H4N . . .950 no N4 H4N' . . .950 no N5 C5 . . 1.479(5) no N5 H5N . . .950 no N5 H5N' . . .950 no N6 C6 . . 1.494(5) no N6 H6N . . .950 no N6 H6N' . . .950 no C1 C2 . . 1.495(5) no C1 H1a . . .950 no C1 H1b . . .950 no C2 H2a . . .950 no C2 H2b . . .950 no C3 C4 . . 1.510(5) no C3 H3a . . .950 no C3 H3b . . .950 no C4 H4a . . .950 no C4 H4b . . .950 no C5 C6 . . 1.517(6) no C5 H5a . . .950 no C5 H5b . . .950 no C6 H6a . . .950 no C6 H6b . . .950 no _cod_database_code 2200710