data_2011702 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 33 _journal_page_last 35 _publ_section_title ; Conformational isomers of neutral trans-dinitrocobalt(III) complexes ; loop_ _publ_author_name 'Chun, Hyungphil' 'Bernal, Ivan' _chemical_formula_moiety 'C10 H20 Co N5 O5' _chemical_formula_sum 'C10 H20 Co N5 O5' _chemical_formula_iupac '[Co(C~10~H~20~N3 O)(NO2 )2 ]' _chemical_formula_weight 349.24 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.923(3) _cell_length_b 13.1050(10) _cell_length_c 14.0273(13) _cell_angle_alpha 90.00 _cell_angle_beta 91.908(10) _cell_angle_gamma 90.00 _cell_volume 1455.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.594 _diffrn_ambient_temperature 293(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Co .05180(6) .22034(3) .08760(3) .0255(2) Uani d . 1 . Co N1 -.0635(4) .1707(2) .1949(2) .0310(7) Uani d . 1 . N N2 .2067(4) .1057(2) .1088(2) .0319(7) Uani d . 1 . N H1N .174(5) .060(3) .071(3) .028(10) Uiso d . 1 . H N3 .1679(4) .2711(3) -.0248(3) .0363(7) Uani d . 1 . N H2N .117(6) .242(4) -.075(4) .053(14) Uiso d . 1 . H H3N .144(6) .332(4) -.024(3) .052(15) Uiso d . 1 . H N4 .1841(4) .3144(2) .1681(2) .0386(8) Uani d . 1 . N N5 -.0885(4) .1326(2) .0035(2) .0345(7) Uani d . 1 . N O1 -.0980(3) .3281(2) .0588(2) .0389(6) Uani d . 1 . O O2 .2272(5) .2945(3) .2509(2) .0641(10) Uani d . 1 . O O3 .2236(5) .3977(2) .1346(2) .0611(9) Uani d . 1 . O O4 -.1636(4) .0589(2) .0350(2) .0562(8) Uani d . 1 . O O5 -.1049(5) .1494(3) -.0817(2) .0726(11) Uani d . 1 . O C1 -.3194(6) .4441(4) .0750(4) .0463(11) Uani d . 1 . C H1C -.349(7) .443(4) .010(4) .079(18) Uiso d . 1 . H H2C -.248(7) .499(4) .083(4) .076(17) Uiso d . 1 . H H3C -.419(8) .460(5) .105(4) .09(2) Uiso d . 1 . H C2 -.2264(4) .3504(3) .1094(3) .0315(8) Uani d . 1 . C C3 -.2795(5) .2974(3) .1863(3) .0367(9) Uani d . 1 . C H4C -.377(6) .319(3) .218(3) .045(12) Uiso d . 1 . H C4 -.2026(5) .2080(3) .2258(3) .0339(8) Uani d . 1 . C C5 -.2909(7) .1557(5) .3057(4) .0531(12) Uani d . 1 . C H5C -.235(7) .159(4) .363(4) .070(17) Uiso d . 1 . H H6C -.399(8) .184(4) .312(4) .080(18) Uiso d . 1 . H H7C -.315(7) .089(5) .294(4) .074(18) Uiso d . 1 . H C6 .0069(6) .0738(3) .2329(3) .0428(10) Uani d . 1 . C H8C -.056(5) .018(3) .202(3) .046(12) Uiso d . 1 . H H9C -.002(6) .070(4) .300(3) .052(13) Uiso d . 1 . H C7 .1906(6) .0683(3) .2078(3) .0417(10) Uani d . 1 . C H10C .229(5) .001(4) .214(3) .046(12) Uiso d . 1 . H H11C .260(5) .112(3) .249(3) .034(10) Uiso d . 1 . H C8 .3892(5) .1186(4) .0849(3) .0437(10) Uani d . 1 . C H12C .442(6) .054(4) .095(3) .049(13) Uiso d . 1 . H H13C .427(5) .167(3) .127(3) .039(11) Uiso d . 1 . H C9 .4079(6) .1530(4) -.0164(4) .0492(11) Uani d . 1 . C H14C .348(6) .110(3) -.062(3) .048(12) Uiso d . 1 . H H15C .514(7) .149(4) -.029(3) .056(14) Uiso d . 1 . H C10 .3502(6) .2612(4) -.0341(4) .0464(11) Uani d . 1 . C H16C .377(6) .282(3) -.099(3) .051(13) Uiso d . 1 . H H17C .411(5) .305(3) .012(3) .040(11) Uiso 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 .0241(3) .0240(3) .0284(3) .0005(2) .0022(2) .0023(2) N1 .032(2) .030(2) .031(2) -.0013(13) .0024(12) .0053(13) N2 .034(2) .027(2) .035(2) -.0010(13) -.0015(13) -.0046(14) N3 .035(2) .039(2) .036(2) -.003(2) .0087(14) .003(2) N4 .043(2) .031(2) .042(2) .0001(14) .008(2) -.0060(15) N5 .033(2) .033(2) .038(2) .0045(14) -.0002(14) -.0001(14) O1 .041(2) .0329(14) .044(2) .0086(12) .0080(12) .0089(12) O2 .088(3) .057(2) .046(2) -.015(2) -.022(2) -.002(2) O3 .090(3) .034(2) .060(2) -.022(2) .010(2) -.006(2) O4 .067(2) .048(2) .053(2) -.027(2) .001(2) -.004(2) O5 .090(3) .082(3) .044(2) -.034(2) -.023(2) .011(2) C1 .039(3) .038(2) .061(3) .011(2) -.012(2) -.006(2) C2 .020(2) .032(2) .041(2) .0010(14) -.0088(15) -.010(2) C3 .029(2) .038(2) .042(2) .004(2) .004(2) -.009(2) C4 .032(2) .040(2) .030(2) -.008(2) .003(2) -.005(2) C5 .051(3) .065(3) .044(3) -.010(3) .020(2) .003(2) C6 .052(3) .037(2) .039(2) .001(2) .002(2) .013(2) C7 .046(2) .035(2) .044(2) .006(2) -.007(2) .007(2) C8 .026(2) .045(3) .059(3) .007(2) -.004(2) -.007(2) C9 .025(2) .063(3) .060(3) .000(2) .011(2) -.014(2) C10 .041(2) .052(3) .048(3) -.013(2) .014(2) -.002(2) 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 O1 . 1.880(3) yes Co N1 . 1.901(3) yes Co N4 . 1.953(3) yes Co N2 . 1.956(3) yes Co N5 . 1.965(3) yes Co N3 . 1.968(3) yes N1 C4 . 1.294(5) yes N1 C6 . 1.480(5) no N2 C7 . 1.482(5) no N2 C8 . 1.505(5) no N2 H1N . .84(4) no N3 C10 . 1.460(6) no N3 H2N . .88(5) no N3 H3N . .82(5) no N4 O2 . 1.227(4) no N4 O3 . 1.233(4) no N5 O5 . 1.219(4) no N5 O4 . 1.225(4) no O1 C2 . 1.293(4) yes C1 C2 . 1.503(6) no C1 H1C . .93(6) no C1 H2C . .92(6) no C1 H3C . .93(6) no C2 C3 . 1.362(6) yes C3 C4 . 1.423(6) yes C3 H4C . .94(4) no C4 C5 . 1.506(6) no C5 H5C . .90(6) no C5 H6C . .94(6) no C5 H7C . .91(6) no C6 C7 . 1.511(6) no C6 H8C . .98(4) no C6 H9C . .95(5) no C7 H10C . .94(5) no C7 H11C . .97(4) no C8 C9 . 1.503(7) no C8 H12C . .95(5) no C8 H13C . .90(4) no C9 C10 . 1.508(7) no C9 H14C . .97(5) no C9 H15C . .87(5) no C10 H16C . .97(5) no C10 H17C . .98(4) no