#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/16/2011655.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_2011655 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e557 _journal_page_last e558 _publ_section_title ; trans-Chlorobis(ethylenediamine-N,N')nitrocobalt(III) nitrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Ohba, Shigeru' 'Eishima, Makoto' _chemical_formula_moiety 'C4 H16 Cl Co N5 O2 1+, N O3 1-' _chemical_formula_sum 'C4 H16 Cl Co N6 O5' _[local]_cod_chemical_formula_sum_orig 'C4 H16 Cl Co N6 O5 ' _chemical_formula_structural '[Co Cl (N O2) (C2 H8 N2)2] (N O3)' _chemical_formula_iupac '[Co Cl (N O2) (C2 H8 N2)2] (N O3)' _chemical_formula_weight 322.59 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 6.601(2) _cell_length_b 12.721(2) _cell_length_c 14.0720(10) _cell_angle_alpha 90 _cell_angle_beta 97.060(10) _cell_angle_gamma 90 _cell_volume 1172.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298.0(10) _exptl_crystal_density_diffrn 1.827 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 .20504(4) .09122(2) .26611(2) .02170(10) Uani d . 1.00 . . Co Cl2 -.06500(10) -.02185(6) .24844(6) .0405(2) Uani d P .84 . . Cl Cl3 .483(2) .2025(9) .2854(9) .07987(4) Uiso d P .16 . . Cl O4 -.162(3) .014(2) .192(2) .05302(7) Uiso d P .08 . . O O5 -.017(3) -.080(2) .3100(10) .03871(6) Uiso d P .08 . . O O6 -.058(3) -.063(2) .1830(10) .04049(6) Uiso d P .08 . . O O7 -.145(4) -.008(2) .313(2) .05620(8) Uiso d P .08 . . O O8 .4166(4) .2698(2) .2378(2) .0572(7) Uani d P .84 . . O O9 .5902(3) .1581(2) .3292(2) .0594(7) Uani d P .84 . . O O10 .7948(8) .2587(6) .5971(4) .088(2) Uani d P .55 . . O O11 .5011(9) .2926(4) .5229(3) .0700(10) Uani d P .55 . . O O12 .5938(8) .1350(3) .5507(3) .0580(10) Uani d P .55 . . O O13 .7070(10) .3287(4) .5609(5) .079(2) Uani d P .45 . . O O14 .7962(9) .1782(4) .6064(4) .0630(10) Uani d P .45 . . O O15 .4860(10) .2030(10) .5463(6) .140(5) Uani d P .45 . . O N16 -.017(3) -.005(2) .2540(10) .2271(3) Uiso d P .16 . . N N17 .4299(6) .1841(3) .2794(3) .0401(8) Uani d P .84 . . N N18 .0249(3) .20670(10) .29270(10) .0290(4) Uani d . 1.00 . . N N19 .2387(3) .0660(2) .40400(10) .0338(4) Uani d . 1.00 . . N N20 .1680(3) .1158(2) .12750(10) .0330(4) Uani d . 1.00 . . N N21 .3870(3) -.0231(2) .23970(10) .0315(4) Uani d . 1.00 . . N N22 .6410(4) .2319(2) .5622(2) .0445(5) Uani d . 1.00 . . N C23 .0504(4) .2282(2) .3971(2) .0373(5) Uani d . 1.00 . . C C24 .0768(4) .1237(2) .4472(2) .0384(5) Uani d . 1.00 . . C C25 .2357(4) .0205(2) .0790(2) .0430(6) Uani d . 1.00 . . C C26 .4247(4) -.0193(2) .1374(2) .0426(6) Uani d . 1.00 . . C H18A .0595 .2678 .2594 .0347 Uiso calc . 1.00 . . H H18B -.1124 .1878 .2723 .0347 Uiso calc . 1.00 . . H H19A .3690 .0906 .4312 .0405 Uiso calc . 1.00 . . H H19B .2275 -.0069 .4160 .0405 Uiso calc . 1.00 . . H H20A .2473 .1744 .1129 .0395 Uiso calc . 1.00 . . H H20B .0281 .1288 .1065 .0395 Uiso calc . 1.00 . . H H21A .5130 -.0158 .2797 .0381 Uiso calc . 1.00 . . H H21B .3260 -.0883 .2523 .0381 Uiso calc . 1.00 . . H H23A .1670 .2712 .4141 .0446 Uiso calc . 1.00 . . H H23B -.0674 .2631 .4143 .0446 Uiso calc . 1.00 . . H H24A .1170 .1339 .5137 .0458 Uiso calc . 1.00 . . H H24B -.0473 .0853 .4381 .0458 Uiso calc . 1.00 . . H H25A .2644 .0381 .0164 .0513 Uiso calc . 1.00 . . H H25B .1322 -.0317 .0750 .0513 Uiso calc . 1.00 . . H H26A .5358 .0264 .1305 .0511 Uiso calc . 1.00 . . H H26B .4558 -.0879 .1165 .0511 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 .02020(10) .0202(2) .0246(2) .00020(9) .00210(10) -.00016(9) Cl2 .0338(3) .0332(3) .0543(4) -.0036(3) .0051(3) -.0042(3) O8 .067(2) .0310(10) .078(2) -.0240(10) .0300(10) -.0060(10) O9 .0211(10) .087(2) .069(2) -.0130(10) -.0010(10) -.0210(10) O10 .052(3) .137(6) .073(3) -.042(4) .001(2) -.029(4) O11 .098(4) .054(3) .059(3) .033(3) .020(2) .023(2) O12 .079(3) .037(2) .055(2) .005(2) -.005(2) -.001(2) O13 .094(5) .043(3) .100(5) .008(3) .016(4) .016(3) O14 .072(3) .047(3) .074(3) .017(3) .024(3) .011(3) O15 .048(4) .29(2) .081(5) -.067(7) .017(3) -.100(8) N17 .035(2) .046(2) .043(2) -.0080(10) .0200(10) -.0210(10) N18 .0301(9) .0230(8) .0348(9) .0031(7) .0077(7) .0014(7) N19 .0331(9) .0384(10) .0290(9) .0045(8) .0010(7) .0026(8) N20 .0374(10) .0331(9) .0287(9) .0039(8) .0041(8) .0037(7) N21 .0302(9) .0300(9) .0343(9) .0075(7) .0033(7) -.0021(7) N22 .0540(10) .0440(10) .0390(10) .0040(10) .0170(10) -.0012(9) C23 .0410(10) .0340(10) .0390(10) .0010(10) .0121(10) -.0091(10) C24 .0420(10) .0440(10) .0310(10) .0030(10) .0109(10) -.0008(10) C25 .0520(10) .0470(10) .0300(10) .0060(10) .0050(10) -.0070(10) C26 .0450(10) .0470(10) .0380(10) .0110(10) .0100(10) -.0080(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 Cl2 . . 2.2801(8) yes Co1 Cl3 . . 2.310(10) no Co1 N16 . . 1.90(2) no Co1 N17 . . 1.888(4) yes Co1 N18 . . 1.955(2) yes Co1 N19 . . 1.952(2) yes Co1 N20 . . 1.961(2) yes Co1 N21 . . 1.951(2) yes O4 N16 . . 1.24(3) no O5 N16 . . 1.24(3) no O6 N16 . . 1.25(3) no O7 N16 . . 1.25(3) no O8 N17 . . 1.235(5) yes O9 N17 . . 1.240(4) yes O10 N22 . . 1.125(6) no O11 N22 . . 1.276(6) no O12 N22 . . 1.276(5) no O13 N22 . . 1.306(6) no O14 N22 . . 1.321(6) no O15 N22 . . 1.085(8) no N18 C23 . . 1.484(3) no N18 H18A . . .949 no N18 H18B . . .948 no N19 C24 . . 1.487(3) no N19 H19A . . .950 no N19 H19B . . .947 no N20 C25 . . 1.486(3) no N20 H20A . . .948 no N20 H20B . . .948 no N21 C26 . . 1.491(3) no N21 H21A . . .950 no N21 H21B . . .948 no C23 C24 . . 1.504(4) no C23 H23A . . .951 no C23 H23B . . .952 no C24 H24A . . .950 no C24 H24B . . .949 no C25 C26 . . 1.496(4) no C25 H25A . . .951 no C25 H25B . . .949 no C26 H26A . . .951 no C26 H26B . . .951 no _cod_database_code 2011655