#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200252.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_2200252 loop_ _publ_author_name 'Filgueiras, Carlos A. L.' 'Horn Jr, Adolfo' 'Howie, R. Alan' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; \a-Form of tris(2,4-pentanedionato-O,O')vanadium(III), rerefinement against new intensity data ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m157 _journal_page_last m158 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[V (C5 H7 O2)3]' _chemical_formula_moiety 'C15 H21 O6 V' _chemical_formula_sum 'C15 H21 O6 V' _chemical_formula_weight 348.26 _chemical_melting_point 460.5(5) _chemical_name_common 'tris(acetylacetonato)-vanadium(III) (alpha form)' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a b' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 15.4466(7) _cell_length_b 16.6228(8) _cell_length_c 13.5016(6) _cell_measurement_temperature 297(2) _cell_volume 3466.7(3) _diffrn_ambient_temperature 297(2) _exptl_crystal_density_diffrn 1.334 _exptl_crystal_density_meas 1.33 _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '460-461' was changed to '460.5(5)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2200252 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, -z+1/2' 'x+1/2, -y+1/2, z' 'x, y+1/2, -z+1/2' '-x, -y, -z' '-x-1/2, y, z-1/2' '-x-1/2, y-1/2, -z' '-x, -y-1/2, z-1/2' 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 C1 .0027(2) .35220(15) .33680(19) .0682(7) Uani d . 1 . . C C10 -.0267(3) .40889(19) .4181(2) .1098(13) Uani d . 1 . . C H10A -.0192 .3834 .4813 .165 Uiso calc R 1 . . H H10B -.0867 .4219 .4087 .165 Uiso calc R 1 . . H H10C .0072 .4573 .4157 .165 Uiso calc R 1 . . H C12 -.04869(19) .33732(18) .2556(2) .0772(9) Uani d . 1 . . C H12 -.1024 .3626 .2533 .093 Uiso calc R 1 . . H C2 -.02683(18) .28758(18) .17693(19) .0631(7) Uani d . 1 . . C C20 -.08692(19) .2776(2) .0909(2) .0928(11) Uani d . 1 . . C H20A -.0720 .3155 .0400 .139 Uiso calc R 1 . . H H20B -.1454 .2869 .1121 .139 Uiso calc R 1 . . H H20C -.0819 .2239 .0652 .139 Uiso calc R 1 . . H C3 .09410(19) .07824(17) .3143(2) .0713(8) Uani d . 1 . . C C30 .0465(3) .0223(2) .3825(3) .1097(13) Uani d . 1 . . C H30A .0279 .0513 .4402 .165 Uiso calc R 1 . . H H30B .0842 -.0207 .4021 .165 Uiso calc R 1 . . H H30C -.0031 .0006 .3489 .165 Uiso calc R 1 . . H C34 .1382(2) .04789(18) .2328(2) .0874(10) Uani d . 1 . . C H34 .1323 -.0067 .2191 .105 Uiso calc R 1 . . H C4 .1899(2) .09232(18) .1710(2) .0687(8) Uani d . 1 . . C C40 .2398(2) .0525(2) .0882(2) .1090(12) Uani d . 1 . . C H40A .2351 .0843 .0292 .163 Uiso calc R 1 . . H H40B .2165 -.0001 .0762 .163 Uiso calc R 1 . . H H40C .2996 .0479 .1067 .163 Uiso calc R 1 . . H C5 .30280(18) .29429(18) .36737(18) .0641(7) Uani d . 1 . . C C50 .3605(2) .2859(2) .4569(2) .0983(11) Uani d . 1 . . C H50A .3440 .3249 .5059 .147 Uiso calc R 1 . . H H50B .4196 .2948 .4378 .147 Uiso calc R 1 . . H H50C .3546 .2328 .4839 .147 Uiso calc R 1 . . H C56 .3225(2) .34965(19) .2937(2) .0848(9) Uani d . 1 . . C H56 .3735 .3789 .3006 .102 Uiso calc R 1 . . H C6 .2732(2) .36462(16) .2120(2) .0715(8) Uani d . 1 . . C C60 .3030(3) .4242(2) .1347(3) .1221(15) Uani d . 1 . . C H60A .2960 .4012 .0699 .183 Uiso calc R 1 . . H H60B .3629 .4368 .1454 .183 Uiso calc R 1 . . H H60C .2691 .4724 .1395 .183 Uiso calc R 1 . . H O1 .07705(12) .32206(10) .35069(12) .0639(5) Uani d . 1 . . O O2 .04379(11) .24907(11) .17215(12) .0639(5) Uani d . 1 . . O O3 .09151(13) .15212(11) .33728(13) .0676(5) Uani d . 1 . . O O4 .20162(11) .16752(11) .17940(12) .0628(5) Uani d . 1 . . O O5 .23767(12) .24903(11) .36504(11) .0629(4) Uani d . 1 . . O O6 .20096(12) .33224(10) .19387(12) .0627(5) Uani d . 1 . . O V1 .14153(3) .24589(2) .26686(3) .04841(14) Uani d . 1 . . V 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 C1 .089(2) .0534(15) .0618(16) .0145(15) .0148(15) .0007(13) C10 .145(3) .089(2) .095(2) .049(2) .016(2) -.026(2) C12 .070(2) .092(2) .0691(18) .0257(17) .0046(14) .0003(16) C2 .0541(16) .0823(18) .0528(15) -.0015(14) .0057(12) .0116(14) C20 .0601(18) .156(3) .0627(18) .0012(19) -.0039(14) .0033(19) C3 .075(2) .0570(16) .082(2) -.0139(14) -.0026(15) .0083(15) C30 .124(3) .076(2) .128(3) -.030(2) .018(2) .029(2) C34 .106(3) .0528(16) .103(3) -.0063(18) .004(2) -.0144(17) C4 .0735(19) .0649(18) .0677(18) .0122(15) -.0068(14) -.0160(14) C40 .122(3) .110(3) .095(2) .027(2) .010(2) -.045(2) C5 .0614(17) .0791(19) .0518(14) .0041(15) -.0030(12) -.0080(14) C50 .087(2) .147(3) .0603(18) -.002(2) -.0179(16) -.012(2) C56 .079(2) .096(2) .0796(19) -.0326(19) -.0105(17) .0092(18) C6 .079(2) .0649(17) .0703(18) -.0147(15) .0067(15) .0115(14) C60 .129(3) .119(3) .119(3) -.044(3) .008(2) .054(3) O1 .0699(12) .0649(11) .0570(10) .0080(10) .0041(9) -.0123(9) O2 .0572(10) .0844(13) .0502(10) .0034(10) .0023(7) -.0079(9) O3 .0838(13) .0585(11) .0606(11) -.0119(10) .0159(9) .0029(9) O4 .0683(12) .0633(11) .0568(10) .0062(9) .0126(8) -.0058(9) O5 .0677(11) .0739(11) .0471(9) -.0018(10) -.0016(8) .0092(9) O6 .0695(12) .0643(11) .0545(9) -.0074(9) -.0014(9) .0149(9) V1 .0532(2) .0484(2) .0436(2) -.0010(2) .00513(16) -.00006(18) 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 C1 O1 . 1.267(3) ? C1 C12 . 1.376(4) ? C1 C10 . 1.516(3) ? C10 H10A . .9600 ? C10 H10B . .9600 ? C10 H10C . .9600 ? C12 C2 . 1.388(4) ? C12 H12 . .9300 ? C2 O2 . 1.266(3) ? C2 C20 . 1.497(4) ? C20 H20A . .9600 ? C20 H20B . .9600 ? C20 H20C . .9600 ? C3 O3 . 1.267(3) ? C3 C34 . 1.390(4) ? C3 C30 . 1.501(4) ? C30 H30A . .9600 ? C30 H30B . .9600 ? C30 H30C . .9600 ? C34 C4 . 1.370(4) ? C34 H34 . .9300 ? C4 O4 . 1.268(3) ? C4 C40 . 1.510(4) ? C40 H40A . .9600 ? C40 H40B . .9600 ? C40 H40C . .9600 ? C5 O5 . 1.257(3) ? C5 C56 . 1.389(4) ? C5 C50 . 1.508(4) ? C50 H50A . .9600 ? C50 H50B . .9600 ? C50 H50C . .9600 ? C56 C6 . 1.363(4) ? C56 H56 . .9300 ? C6 O6 . 1.263(3) ? C6 C60 . 1.511(4) ? C60 H60A . .9600 ? C60 H60B . .9600 ? C60 H60C . .9600 ? O1 V1 . 1.9688(17) ? O2 V1 . 1.9793(17) ? O3 V1 . 1.9825(17) ? O4 V1 . 1.9881(16) ? O5 V1 . 1.9912(18) ? O6 V1 . 1.9683(17) ?