#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005510.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_2005510 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2399 _journal_page_last 2402 _publ_section_title ; (cis-1,2-Dichlorovinyl)bis(dimethylglyoximato-N,N')(pyridine-N)cobalt(III) Chloroform Solvate, [Co(dmgH)~2~(py)(CCl\\dbCHCl)].CHCl~3~ ; _chemical_formula_iupac '[Co (C2 H Cl2) (C4 H7 N2 O2)2 (C5 H5 N)] , C H Cl3' _chemical_formula_moiety '(C15 H20 Cl2 Co N5 O4) (C H Cl3)' _chemical_formula_sum 'C16 H21 Cl5 Co N5 O4' _chemical_formula_weight 583.56 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.1522(12) _cell_length_b 8.8910(8) _cell_length_c 8.9605(8) _cell_angle_alpha 82.552(8) _cell_angle_beta 89.561(4) _cell_angle_gamma 63.421(4) _cell_volume 575.00(11) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.685 _cell_measurement_temperature 173(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Co 1 0.33595(4) 0.69406(4) 0.49950(3) 0.01353(8) C1 1 0.2917(4) 0.5815(3) 0.3414(3) 0.0157(6) Cl1 0.864(2) 0.3393(2) 0.36885(15) 0.38221(11) 0.0268(2) Cl2 0.864(2) 0.18816(13) 0.57030(12) 0.05584(9) 0.0285(2) C2 0.864(2) 0.2306(8) 0.6582(8) 0.2023(7) 0.0244(11) H2 0.864(2) 0.2078(8) 0.7736(8) 0.1810(7) 0.029 Cl1' 0.136(2) 0.2069(15) 0.6933(12) 0.1712(10) 0.030(2) Cl2' 0.136(2) 0.2792(10) 0.3093(8) 0.2448(8) 0.038(2) C2' 0.136(2) 0.323(5) 0.424(3) 0.373(3) 0.029(9) H2' 0.136(2) 0.3724(50) 0.3672(27) 0.4707(29) 0.035 C3 1 0.7068(4) 0.5019(4) 0.4844(3) 0.0225(6) C4 1 0.8985(5) 0.3635(5) 0.5154(5) 0.0332(8) H4A 1 0.9796(8) 0.4118(6) 0.5416(27) 0.040 H4B 1 0.9405(13) 0.3077(20) 0.4254(9) 0.040 H4C 1 0.9011(8) 0.2800(16) 0.5995(18) 0.040 C5 1 0.6547(4) 0.6529(4) 0.3730(3) 0.0216(6) C6 1 0.7911(5) 0.6800(5) 0.2722(4) 0.0333(8) H6A 1 0.8185(25) 0.6080(23) 0.1923(16) 0.040 H6B 1 0.9044(13) 0.6499(28) 0.3319(7) 0.040 H6C 1 0.7389(13) 0.7995(8) 0.2270(21) 0.040 C7 1 -0.0335(4) 0.8849(4) 0.5123(3) 0.0187(6) C8 1 -0.2258(5) 1.0222(4) 0.4804(4) 0.0285(7) H8A 1 -0.2664(12) 1.0826(19) 0.5680(10) 0.034 H8B 1 -0.3070(7) 0.9720(5) 0.4598(25) 0.034 H8C 1 -0.2300(7) 1.1021(16) 0.3925(16) 0.034 C9 1 0.0131(4) 0.7332(4) 0.6234(3) 0.0185(6) C10 1 -0.1218(5) 0.7060(4) 0.7201(4) 0.0268(7) H10A 1 -0.1995(19) 0.6757(26) 0.6599(6) 0.032 H10B 1 -0.1985(20) 0.8106(9) 0.7617(19) 0.032 H10C 1 -0.0567(5) 0.6138(18) 0.8026(14) 0.032 C11 1 0.3466(5) 0.9785(4) 0.6345(3) 0.0233(6) H11 1 0.3082(5) 1.0374(4) 0.5351(3) 0.028 C12 1 0.3695(5) 1.0634(4) 0.7454(4) 0.0328(7) H12 1 0.3467(5) 1.1787(4) 0.7223(4) 0.039 C13 1 0.4261(5) 0.9781(4) 0.8904(3) 0.0321(6) H13 1 0.4423(5) 1.0344(4) 0.9680(3) 0.038 C14 1 0.4584(5) 0.8120(4) 0.9211(4) 0.0279(7) H14 1 0.4967(5) 0.7521(4) 1.0202(4) 0.034 C15 1 0.4344(5) 0.7315(4) 0.8051(3) 0.0210(6) H15 1 0.4590(5) 0.6157(4) 0.8266(3) 0.025 O1 1 0.5856(3) 0.3766(3) 0.6637(2) 0.0249(5) H01 1 0.4376(58) 0.4188(46) 0.6944(40) 0.030 O2 1 0.4175(4) 0.9062(3) 0.2729(3) 0.0257(5) O3 1 0.0889(3) 1.0142(3) 0.3376(2) 0.0240(5) H03 1 0.3267(61) 0.9482(49) 0.2926(43) 0.029 O4 1 0.2572(3) 0.4801(3) 0.7231(2) 0.0235(5) N1 1 0.5662(4) 0.5030(3) 0.5548(3) 0.0192(5) N2 1 0.4838(4) 0.7595(3) 0.3689(3) 0.0180(5) N3 1 0.1066(3) 0.8851(3) 0.4431(3) 0.0162(5) N4 1 0.1883(4) 0.6262(3) 0.6273(3) 0.0172(5) N5 1 0.3771(4) 0.8136(3) 0.6628(3) 0.0183(5) Cl3 1 0.9307(2) 0.02359(14) -0.0822(2) 0.0732(4) Cl4 1 0.6449(2) 0.2803(2) 0.0662(2) 0.0870(5) Cl5 1 0.9845(2) 0.2992(2) 0.0055(2) 0.0747(4) C99 0.50 0.8757(10) 0.1678(9) 0.0347(8) 0.0371(10) H99 0.50 0.9306(10) 0.0981(9) 0.1346(8) 0.044 C99' 0.50 0.8311(10) 0.2351(9) -0.0448(9) 0.0371(10) H99' 0.50 0.7765(10) 0.3046(9) -0.1448(9) 0.044