#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200316.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_2200316 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m222 _journal_page_last m223 _publ_section_title ; Bis(dimethylglyoximato-N,N')(ethanol-O)nitrocobalt(III), [Co(Hdmg)~2~(EtOH)(NO~2~)] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Hu, Chunhua' 'Englert, Ulli' _chemical_formula_moiety 'C10 H20 Co N5 O7' _chemical_formula_sum 'C10 H20 Co N5 O7' _chemical_formula_iupac '[Co (N O2) (C2 H6 O) (C4 H7 N2 O2)2]' _chemical_formula_weight 381.24 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.9591(5) _cell_length_b 16.6140(10) _cell_length_c 10.7359(6) _cell_angle_alpha 90.00 _cell_angle_beta 91.830(10) _cell_angle_gamma 90.00 _cell_volume 1597.18(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.585 _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_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 .03317(3) .111866(17) .77851(3) .02689(11) Uani d . 1 . . Co N1 -.0166(2) .00306(11) .80836(18) .0307(4) Uani d . 1 . . N O1 .07775(19) -.04591(9) .86995(16) .0390(4) Uani d . 1 . . O C1 -.1473(3) -.02007(14) .7679(2) .0366(5) Uani d . 1 . . C C10 -.2062(4) -.10297(16) .7823(3) .0565(8) Uani d . 1 . . C H10A -.1316 -.1361 .8270 .073 Uiso calc R 1 . . H H10B -.2279 -.1263 .6998 .073 Uiso calc R 1 . . H H10C -.2979 -.1012 .8295 .073 Uiso calc R 1 . . H N2 -.1613(2) .11227(12) .70546(19) .0350(4) Uani d . 1 . . N O2 -.2237(2) .17886(12) .65415(18) .0489(5) Uani d . 1 . . O H3 -.112(6) .232(3) .678(5) .138(18) Uiso d . 1 . . H C2 -.2327(3) .04459(16) .7064(2) .0385(6) Uani d . 1 . . C C20 -.3853(3) .0329(2) .6501(3) .0601(8) Uani d . 1 . . C H20A -.4209 .0836 .6134 .078 Uiso calc R 1 . . H H20B -.4532 .0157 .7147 .078 Uiso calc R 1 . . H H20C -.3821 -.0084 .5851 .078 Uiso calc R 1 . . H N3 .0798(2) .22294(12) .75714(18) .0339(4) Uani d . 1 . . N O3 -.0189(2) .27485(11) .70831(17) .0466(5) Uani d . 1 . . O C3 .2055(3) .24753(14) .8064(2) .0372(6) Uani d . 1 . . C C30 .2495(4) .33382(16) .8169(3) .0558(8) Uani d . 1 . . C H30A .1718 .3675 .7771 .073 Uiso calc R 1 . . H H30B .3441 .3422 .7754 .073 Uiso calc R 1 . . H H30C .2615 .3485 .9050 .073 Uiso calc R 1 . . H N4 .2295(2) .11306(12) .85173(19) .0343(4) Uani d . 1 . . N O4 .3035(2) .04706(12) .89606(19) .0492(5) Uani d . 1 . . O H4 .233(4) .007(2) .891(3) .074(11) Uiso d . 1 . . H C4 .2980(3) .18165(16) .8565(2) .0383(6) Uani d . 1 . . C C40 .4532(3) .1922(2) .9051(3) .0547(8) Uani d . 1 . . C H40A .4931 .1401 .9332 .071 Uiso calc R 1 . . H H40B .4544 .2299 .9753 .071 Uiso calc R 1 . . H H40C .5150 .2135 .8390 .071 Uiso calc R 1 . . H N5 .1112(2) .08453(13) .62156(19) .0375(5) Uani d . 1 . . N O5 .0725(3) .12254(14) .53058(19) .0657(6) Uani d . 1 . . O O6 .2030(3) .03062(13) .6172(2) .0679(7) Uani d . 1 . . O O7 -.0450(2) .14082(11) .94361(16) .0369(4) Uani d . 1 . . O H7 -.045(3) .1072(17) .990(3) .043(9) Uiso d . 1 . . H C5 -.1526(3) .20259(16) .9717(3) .0424(6) Uani d . 1 . . C H5A -.2275 .1804 1.0268 .055 Uiso calc R 1 . . H H5B -.2041 .2201 .8944 .055 Uiso calc R 1 . . H C6 -.0777(4) .27351(18) 1.0335(3) .0612(9) Uani d . 1 . . C H6A -.1521 .3153 1.0488 .080 Uiso calc R 1 . . H H6B -.0014 .2950 .9792 .080 Uiso calc R 1 . . H H6C -.0307 .2566 1.1129 .080 Uiso calc R 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 Co1 .02679(18) .02646(17) .02730(17) -.00076(12) -.00098(12) .00304(12) N1 .0341(11) .0274(9) .0307(10) .0014(8) .0033(8) .0028(8) O1 .0443(10) .0308(8) .0420(10) .0082(8) .0056(8) .0100(7) C1 .0393(14) .0354(12) .0354(13) -.0076(11) .0040(11) -.0033(10) C10 .064(2) .0415(15) .064(2) -.0187(14) -.0001(16) .0000(13) N2 .0331(11) .0382(11) .0332(11) .0030(9) -.0059(9) .0025(8) O2 .0439(11) .0503(11) .0515(11) .0130(9) -.0126(9) .0111(9) C2 .0320(13) .0484(14) .0349(13) -.0042(11) -.0026(10) -.0041(11) C20 .0398(16) .072(2) .068(2) -.0101(15) -.0137(15) -.0092(17) N3 .0414(12) .0310(10) .0295(10) -.0016(9) .0028(9) .0045(8) O3 .0583(12) .0325(9) .0484(11) .0066(9) -.0047(10) .0117(8) C3 .0431(14) .0366(13) .0325(12) -.0099(11) .0088(11) -.0027(10) C30 .072(2) .0416(14) .0539(17) -.0210(15) .0107(16) -.0029(13) N4 .0293(10) .0371(10) .0361(11) .0015(9) -.0025(9) .0017(8) O4 .0401(11) .0484(11) .0582(12) .0083(9) -.0124(9) .0070(9) C4 .0343(13) .0503(15) .0307(12) -.0081(11) .0044(10) -.0048(11) C40 .0378(15) .074(2) .0522(17) -.0139(14) -.0050(13) -.0099(15) N5 .0386(12) .0411(11) .0331(11) -.0046(9) .0050(9) -.0011(9) O5 .0798(17) .0847(16) .0328(10) .0169(13) .0052(11) .0131(10) O6 .0845(17) .0673(14) .0534(13) .0302(13) .0244(12) .0018(11) O7 .0470(11) .0336(9) .0304(9) .0076(8) .0052(8) .0054(7) C5 .0341(14) .0494(15) .0440(15) .0088(11) .0032(11) .0050(12) C6 .066(2) .0488(16) .070(2) .0029(15) .0223(17) -.0183(15) 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 Co1 N2 . 1.888(2) yes Co1 N1 . 1.8918(18) yes Co1 N5 . 1.900(2) yes Co1 N4 . 1.904(2) yes Co1 N3 . 1.908(2) yes Co1 O7 . 1.9856(17) yes N1 C1 . 1.293(3) no N1 O1 . 1.334(2) no C1 C2 . 1.464(4) no C1 C10 . 1.485(3) no C10 H10A . .9800 no C10 H10B . .9800 no C10 H10C . .9800 no N2 C2 . 1.294(3) no N2 O2 . 1.349(3) no O2 H3 . 1.36(5) no C2 C20 . 1.490(4) no C20 H20A . .9800 no C20 H20B . .9800 no C20 H20C . .9800 no N3 C3 . 1.295(3) no N3 O3 . 1.331(3) no O3 H3 . 1.13(5) no C3 C4 . 1.465(4) no C3 C30 . 1.490(3) no C30 H30A . .9800 no C30 H30B . .9800 no C30 H30C . .9800 no N4 C4 . 1.295(3) no N4 O4 . 1.360(3) no O4 H4 . .92(4) no C4 C40 . 1.480(4) no C40 H40A . .9800 no C40 H40B . .9800 no C40 H40C . .9800 no N5 O5 . 1.205(3) no N5 O6 . 1.218(3) no O7 C5 . 1.447(3) no O7 H7 . .75(3) no C5 C6 . 1.500(4) no C5 H5A . .9800 no C5 H5B . .9800 no C6 H6A . .9800 no C6 H6B . .9800 no C6 H6C . .9800 no _cod_database_code 2200316