#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006454.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_2006454 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1192 _journal_page_last 1195 _publ_section_title ; Bis(1,1,1,5,5,5-hexafluoroacetylacetonato-O,O')- bis(2,2,6,6-tetramethylpiperidinyl-1-oxy-O)cobalt(II) ; _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 'Dickman, Michael H.' _chemical_formula_moiety '[Co (C5 H1 F6 O2)2 (C9 H18 N1 O2)2]' _chemical_formula_sum 'C28 H38 Co F12 N2 O6' _chemical_formula_weight 785.53 _symmetry_cell_setting Monoclinic 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 10.3960(10) _cell_length_b 14.468(2) _cell_length_c 12.155(2) _cell_angle_alpha 90.00 _cell_angle_beta 112.530(10) _cell_angle_gamma 90.00 _cell_volume 1688.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.545 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .044 _refine_ls_wR_factor_obs .0989 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 .0000 .0000 .0000 .02149(13) Uani d S 1 . Co N .1751(2) .08668(13) -.1517(2) .0251(4) Uani d . 1 . N O1 .1533(2) .05383(14) -.0607(2) .0293(4) Uani d P .90 . O O1A .084(2) .0768(14) -.1034(19) .036(5) Uiso d P .10 . O O2 .1543(2) .01076(12) .16462(14) .0305(4) Uani d . 1 . O O3 .0730(2) -.12909(11) -.01484(14) .0259(4) Uani d . 1 . O C1 .2281(3) .1845(2) -.1349(2) .0284(5) Uani d . 1 . C C2 .2425(4) .2182(2) -.2494(3) .0418(7) Uani d . 1 . C C3 .3131(4) .1484(2) -.3005(3) .0422(7) Uani d . 1 . C C4 .2235(3) .0623(2) -.3345(2) .0344(6) Uani d . 1 . C C5 .2042(3) .0156(2) -.2291(2) .0269(5) Uani d . 1 . C C6 .1227(3) .2435(2) -.1087(3) .0389(6) Uani d . 1 . C C7 .3681(3) .1865(2) -.0300(3) .0382(6) Uani d . 1 . C C8 .3364(3) -.0370(2) -.1523(3) .0372(6) Uani d . 1 . C C9 .0809(3) -.0498(2) -.2746(3) .0405(7) Uani d . 1 . C C10 .2473(2) -.0472(2) .2128(2) .0258(5) Uani d . 1 . C C11 .2683(3) -.1329(2) .1695(2) .0281(5) Uani d . 1 . C C12 .1805(2) -.1657(2) .0586(2) .0239(5) Uani d . 1 . C C13 .3530(3) -.0160(2) .3352(2) .0359(6) Uani d . 1 . C C14 .2175(3) -.2582(2) .0161(2) .0307(5) Uani d . 1 . C F1 .2909(2) .0181(2) .4010(2) .0816(8) Uani d . 1 . F F2 .4368(2) -.08258(13) .39626(15) .0592(5) Uani d . 1 . F F3 .4343(2) .0499(2) .3220(2) .0734(7) Uani d . 1 . F F4 .2489(3) -.24676(12) -.0782(2) .0673(6) Uani d . 1 . F F5 .3239(2) -.30157(13) .0971(2) .0691(6) Uani d . 1 . F F6 .1119(2) -.31680(11) -.0146(2) .0561(5) Uani d . 1 . F H1C2 .153(4) .231(2) -.305(3) .053(10) Uiso d . 1 . H H2C2 .290(4) .274(2) -.232(3) .050(9) Uiso d . 1 . H H1C3 .407(3) .1342(19) -.244(3) .031(7) Uiso d . 1 . H H2C3 .328(4) .174(2) -.366(3) .055(10) Uiso d . 1 . H H1C4 .135(3) .0805(18) -.389(2) .025(7) Uiso d . 1 . H H2C4 .258(3) .018(2) -.371(3) .046(9) Uiso d . 1 . H H1C6 .116(3) .2273(19) -.037(3) .033(8) Uiso d . 1 . H H2C6 .153(3) .307(2) -.104(3) .037(8) Uiso d . 1 . H H3C6 .030(3) .236(2) -.174(3) .040(8) Uiso d . 1 . H H1C7 .355(3) .163(2) .033(3) .037(8) Uiso d . 1 . H H2C7 .403(3) .252(2) -.017(3) .043(8) Uiso d . 1 . H H3C7 .434(3) .153(2) -.049(3) .046(9) Uiso d . 1 . H H1C8 .348(3) -.091(2) -.195(3) .040(8) Uiso d . 1 . H H2C8 .331(3) -.058(2) -.079(3) .043(8) Uiso d . 1 . H H3C8 .421(4) -.002(3) -.138(3) .064(11) Uiso d . 1 . H H1C9 .066(3) -.082(2) -.212(3) .041(8) Uiso d . 1 . H H2C9 .104(3) -.096(2) -.329(3) .047(9) Uiso d . 1 . H H3C9 -.006(4) -.013(2) -.323(3) .053(10) Uiso d . 1 . H H11C .338(3) -.1674(19) .214(2) .030(7) 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 .0244(2) .0206(2) .0186(2) .0043(2) .0072(2) .0008(2) N .0285(10) .0249(10) .0255(10) -.0034(8) .0142(8) -.0025(8) O1 .0356(12) .0320(10) .0251(10) -.0046(9) .0172(9) -.0008(8) O2 .0303(9) .0322(9) .0241(8) .0078(8) .0050(7) -.0033(7) O3 .0283(9) .0238(8) .0253(8) .0025(7) .0100(7) -.0005(7) C1 .0280(12) .0213(11) .0378(13) -.0005(10) .0150(11) .0006(10) C2 .051(2) .0318(14) .048(2) .0024(13) .025(2) .0122(13) C3 .052(2) .043(2) .044(2) -.0001(14) .032(2) .0116(13) C4 .0361(15) .045(2) .0263(12) .0053(12) .0165(12) .0051(11) C5 .0316(12) .0276(12) .0244(11) -.0006(10) .0141(10) -.0041(9) C6 .036(2) .0298(14) .053(2) .0022(12) .0192(14) -.0059(13) C7 .0352(15) .0334(15) .045(2) -.0033(12) .0146(13) -.0108(13) C8 .046(2) .0293(13) .0370(15) .0087(13) .0162(13) .0011(12) C9 .045(2) .044(2) .039(2) -.0158(14) .0236(14) -.0191(13) C10 .0242(11) .0319(12) .0217(11) .0009(10) .0092(9) .0021(10) C11 .0232(12) .0288(12) .0301(12) .0071(10) .0076(10) .0054(10) C12 .0239(11) .0232(11) .0279(12) .0023(9) .0136(10) .0056(9) C13 .0268(12) .048(2) .0273(12) .0050(11) .0036(10) -.0041(11) C14 .0328(13) .0237(11) .0375(13) .0028(10) .0157(11) .0018(10) F1 .0442(11) .153(2) .0357(9) .0253(13) .0018(8) -.0413(12) F2 .0559(11) .0592(11) .0372(9) .0178(10) -.0102(9) .0000(8) F3 .0678(14) .0719(14) .0554(12) -.0338(12) -.0043(11) -.0030(10) F4 .124(2) .0353(9) .0819(14) .0160(11) .0830(14) .0049(9) F5 .0709(13) .0446(10) .0670(12) .0340(10) -.0012(11) -.0053(9) F6 .0516(11) .0294(8) .0914(15) -.0069(8) .0319(11) -.0149(9) 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 O2 3 2.035(2) ? Co O2 . 2.035(2) yes Co O3 3 2.050(2) ? Co O3 . 2.050(2) yes Co O1A . 2.10(2) yes Co O1A 3 2.10(2) ? Co O1 . 2.143(2) yes Co O1 3 2.143(2) ? N O1 . 1.300(3) yes N O1A . 1.30(2) yes N C5 . 1.501(3) yes N C1 . 1.504(3) yes O1 O1A . .78(2) ? O2 C10 . 1.244(3) yes O3 C12 . 1.250(3) yes C1 C6 . 1.517(4) ? C1 C7 . 1.524(4) ? C1 C2 . 1.535(4) ? C2 C3 . 1.514(4) ? C2 H1C2 . .94(3) ? C2 H2C2 . .93(3) ? C3 C4 . 1.515(4) ? C3 H1C3 . .98(3) ? C3 H2C3 . .94(4) ? C4 C5 . 1.529(3) ? C4 H1C4 . .94(3) ? C4 H2C4 . .93(3) ? C5 C9 . 1.517(4) ? C5 C8 . 1.534(4) ? C6 H1C6 . .93(3) ? C6 H2C6 . .97(3) ? C6 H3C6 . .99(3) ? C7 H1C7 . .89(3) ? C7 H2C7 . 1.01(3) ? C7 H3C7 . .93(3) ? C8 H1C8 . .96(3) ? C8 H2C8 . .97(3) ? C8 H3C8 . .97(4) ? C9 H1C9 . .95(3) ? C9 H2C9 . 1.03(3) ? C9 H3C9 . 1.01(4) ? C10 C11 . 1.396(3) yes C10 C13 . 1.540(3) yes C11 C12 . 1.391(3) yes C11 H11C . .87(3) yes C12 C14 . 1.536(3) yes C13 F1 . 1.303(3) ? C13 F2 . 1.320(3) ? C13 F3 . 1.324(3) ? C14 F4 . 1.317(3) ? C14 F6 . 1.322(3) ? C14 F5 . 1.323(3) ? _cod_database_code 2006454