#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/00/2200030.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_2200030 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m12 _journal_page_last m13 _publ_section_title ; trans-Dinitro(1,4,8,11-tetraazacyclotetradecane-N,N',N'',N''')cobalt(III) perchlorate ; loop_ _publ_author_name 'Ohba, Shigeru' 'Yamada, Naoki' 'Eishima, Makoto' _chemical_formula_moiety 'C10 H24 Co N6 O4 1+, Cl O4 1-' _chemical_formula_sum 'C10 H24 Cl Co N6 O8' _[local]_cod_chemical_formula_sum_orig 'C10 H24 Cl Co N6 O8 ' _chemical_formula_structural '(Co (C10 H24 N4) (N O2)2) (Cl O4)' _chemical_formula_iupac '[Co (N O2)2 (C10 H24 N4)] Cl O4' _chemical_formula_weight 450.72 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' 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 13.299(3) _cell_length_b 19.8200(10) _cell_length_c 6.6531(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1753.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 297.0(10) _exptl_crystal_density_diffrn 1.707 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 -.02236(4) -.12630(3) .22719(9) .0289(2) Uani d . 1.00 . . Co Cl2 .04200(10) .11990(8) .5995(2) .0561(4) Uani d . 1.00 . . Cl O3 -.0563(7) -.0715(6) .6010(10) .091(3) Uani d P .65 . . O O4 -.1886(7) -.1029(7) .484(2) .111(4) Uani d P .65 . . O O5 -.115(2) -.1351(10) .602(2) .094(6) Uani d P .35 . . O O6 -.122(2) -.0389(7) .490(3) .083(5) Uani d P .35 . . O O7 .0728(8) -.2147(4) -.035(2) .082(3) Uani d P .65 . . O O8 .0746(9) -.1180(5) -.1410(10) .086(3) Uani d P .65 . . O O9 .1360(10) -.1390(10) -.063(3) .097(8) Uani d P .35 . . O O10 .012(2) -.1886(10) -.141(2) .094(6) Uani d P .35 . . O O11 -.0280(6) .1258(3) .7629(9) .121(2) Uani d . 1.00 . . O O12 .1098(5) .1723(4) .6130(10) .147(3) Uani d . 1.00 . . O O13 -.0134(4) .1254(3) .4198(8) .098(2) Uani d . 1.00 . . O O14 .0907(5) .0566(3) .6113(9) .091(2) Uani d . 1.00 . . O N15 -.0993(4) -.0967(3) .4640(7) .0400(10) Uani d . 1.00 . . N N16 .0528(4) -.1568(2) -.0097(7) .0380(10) Uani d . 1.00 . . N N17 .0690(3) -.1740(2) .4135(7) .0360(10) Uani d . 1.00 . . N N18 .0546(3) -.0406(2) .2455(7) .0389(9) Uani d . 1.00 . . N N19 -.1121(4) -.0776(3) .0406(7) .0420(10) Uani d . 1.00 . . N N20 -.0977(3) -.2124(2) .2146(7) .0389(10) Uani d . 1.00 . . N C21 .1780(5) -.1618(4) .3980(10) .055(2) Uani d . 1.00 . . C C22 .2027(5) -.0879(4) .4230(10) .055(2) Uani d . 1.00 . . C C23 .1662(4) -.0437(3) .2570(10) .056(2) Uani d . 1.00 . . C C24 .0189(6) .0057(3) .0850(10) .057(2) Uani d . 1.00 . . C C25 -.0924(6) -.0033(3) .0640(10) .061(2) Uani d . 1.00 . . C C26 -.2200(6) -.0942(4) .0310(10) .064(2) Uani d . 1.00 . . C C27 -.2376(5) -.1691(4) .0080(10) .068(2) Uani d . 1.00 . . C C28 -.2083(4) -.2118(4) .1840(10) .058(2) Uani d . 1.00 . . C C29 -.0667(5) -.2544(3) .3890(10) .050(2) Uani d . 1.00 . . C C30 .0446(5) -.2484(3) .4090(10) .053(2) Uani d . 1.00 . . C H17 .0505 -.1590 .5441 .0438 Uiso calc . 1.00 . . H H18 .0338 -.0204 .3682 .0467 Uiso calc . 1.00 . . H H19 -.0872 -.0884 -.0894 .0508 Uiso calc . 1.00 . . H H20 -.0716 -.2351 .1003 .0466 Uiso calc . 1.00 . . H H21A .2008 -.1765 .2704 .0661 Uiso calc . 1.00 . . H H21B .2113 -.1867 .5006 .0661 Uiso calc . 1.00 . . H H22A .2738 -.0835 .4311 .0659 Uiso calc . 1.00 . . H H22B .1733 -.0726 .5450 .0659 Uiso calc . 1.00 . . H H23A .1913 -.0606 .1332 .0670 Uiso calc . 1.00 . . H H23B .1912 .0007 .2781 .0670 Uiso calc . 1.00 . . H H24A .0513 -.0049 -.0380 .0683 Uiso calc . 1.00 . . H H24B .0335 .0510 .1213 .0683 Uiso calc . 1.00 . . H H25A -.1158 .0202 -.0516 .0736 Uiso calc . 1.00 . . H H25B -.1258 .0133 .1797 .0736 Uiso calc . 1.00 . . H H26A -.2491 -.0715 -.0801 .0773 Uiso calc . 1.00 . . H H26B -.2514 -.0794 .1518 .0773 Uiso calc . 1.00 . . H H27A -.2002 -.1841 -.1048 .0813 Uiso calc . 1.00 . . H H27B -.3073 -.1759 -.0158 .0813 Uiso calc . 1.00 . . H H28A -.2307 -.2567 .1616 .0698 Uiso calc . 1.00 . . H H28B -.2396 -.1945 .3017 .0698 Uiso calc . 1.00 . . H H29A -.0848 -.3002 .3665 .0599 Uiso calc . 1.00 . . H H29B -.0987 -.2387 .5079 .0599 Uiso calc . 1.00 . . H H30A .0770 -.2693 .2985 .0632 Uiso calc . 1.00 . . H H30B .0663 -.2692 .5307 .0632 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 Co1 .0312(3) .0309(3) .0246(3) .0012(3) .0035(3) .0001(3) Cl2 .0669(10) .0504(8) .0509(8) .0029(8) -.0089(7) .0043(8) O3 .090(7) .141(9) .042(4) -.036(7) .019(5) -.037(5) O4 .060(6) .190(10) .085(7) .000(7) .027(5) -.063(8) O5 .120(10) .110(10) .049(8) .010(10) .049(10) .026(10) O6 .12(2) .046(8) .080(10) .029(10) .050(10) -.001(8) O7 .110(8) .053(5) .084(7) .031(5) .051(6) -.003(5) O8 .147(10) .064(5) .048(5) -.003(7) .045(6) .003(4) O9 .070(10) .16(2) .060(10) -.030(10) .019(9) -.050(10) O10 .12(2) .110(10) .052(8) -.050(10) .030(10) -.040(9) O11 .206(7) .075(3) .082(4) .036(5) .052(5) -.001(4) O12 .107(5) .114(5) .222(9) -.049(4) -.058(6) .062(6) O13 .106(4) .120(5) .069(3) .027(5) -.028(3) .000(3) O14 .109(4) .074(3) .091(4) .037(3) -.009(4) -.005(3) N15 .044(3) .042(3) .034(2) -.001(2) .010(2) .001(2) N16 .039(2) .044(3) .030(2) .000(2) .005(2) -.003(2) N17 .037(2) .039(2) .033(2) -.003(2) .002(2) .002(2) N18 .047(2) .040(2) .030(2) -.005(2) .009(2) .000(2) N19 .042(3) .052(3) .033(2) .013(2) .002(2) .001(2) N20 .034(2) .048(2) .034(2) -.005(2) .005(2) -.007(2) C21 .034(3) .078(4) .053(4) .006(3) -.008(3) .005(4) C22 .036(3) .076(4) .053(4) -.012(3) -.002(3) .000(4) C23 .050(3) .069(4) .048(4) -.023(3) .010(4) -.004(4) C24 .084(4) .036(3) .051(3) -.004(3) .010(4) .009(3) C25 .085(5) .042(3) .056(4) .022(3) .003(4) .011(3) C26 .043(4) .084(5) .067(5) .021(4) -.009(3) -.003(4) C27 .039(3) .087(5) .077(5) -.001(4) -.016(4) -.007(5) C28 .038(3) .075(4) .061(4) -.017(3) .005(3) -.009(4) C29 .061(4) .035(3) .054(4) -.012(3) -.002(3) .009(3) C30 .060(4) .043(3) .055(4) .006(3) -.005(3) .013(3) 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 N15 . . 1.968(5) no Co1 N16 . . 1.962(5) no Co1 N17 . . 1.976(4) no Co1 N18 . . 1.986(4) no Co1 N19 . . 1.974(5) no Co1 N20 . . 1.981(4) no Cl2 O11 . . 1.436(7) no Cl2 O12 . . 1.379(7) no Cl2 O13 . . 1.409(6) no Cl2 O14 . . 1.414(6) no O3 N15 . . 1.180(10) no O4 N15 . . 1.200(10) no O5 N15 . . 1.21(2) no O6 N15 . . 1.20(2) no O7 N16 . . 1.189(10) no O8 N16 . . 1.200(10) no O9 N16 . . 1.21(2) no O10 N16 . . 1.21(2) no N17 C21 . . 1.473(8) no N17 C30 . . 1.511(8) no N17 H17 . . .950 no N18 C23 . . 1.487(7) no N18 C24 . . 1.484(8) no N18 H18 . . .950 no N19 C25 . . 1.504(9) no N19 C26 . . 1.474(9) no N19 H19 . . .950 no N20 C28 . . 1.485(7) no N20 C29 . . 1.487(8) no N20 H20 . . .950 no C21 C22 . . 1.510(10) no C21 H21A . . .950 no C21 H21B . . .950 no C22 C23 . . 1.492(10) no C22 H22A . . .950 no C22 H22B . . .950 no C23 H23A . . .950 no C23 H23B . . .950 no C24 C25 . . 1.500(10) no C24 H24A . . .950 no C24 H24B . . .950 no C25 H25A . . .950 no C25 H25B . . .950 no C26 C27 . . 1.510(10) no C26 H26A . . .950 no C26 H26B . . .950 no C27 C28 . . 1.500(10) no C27 H27A . . .950 no C27 H27B . . .950 no C28 H28A . . .951 no C28 H28B . . .950 no C29 C30 . . 1.492(10) no C29 H29A . . .950 no C29 H29B . . .950 no C30 H30A . . .950 no C30 H30B . . .951 no _cod_database_code 2200030