#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006242.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_2006242 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 673 _journal_page_last 675 _publ_section_title ; Sodium (N-Ethylethylenediamine-N,N',N'-triacetato)oxovanadium(IV) Trihydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Kan Kanamori' 'Keisuke Miyazaki' 'Ken-Ichi Okamoto' _chemical_formula_moiety 'C10 H21 N2 Na O10 V' _chemical_formula_sum 'C10 H21 N2 Na O10 V' _[local]_cod_chemical_formula_sum_orig 'C10 H21 N2 Na O10 V ' _chemical_formula_iupac 'Na[V O (C10 H15 N2 O6)] , 3H2 O' _chemical_formula_weight 403.21 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y, -z' ' -x, -y, -z' '1/2+x,1/2-y, +z' _cell_length_a 17.329(5) _cell_length_b 13.631(3) _cell_length_c 6.943(2) _cell_angle_alpha 90 _cell_angle_beta 101.400(10) _cell_angle_gamma 90 _cell_volume 1607.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.666 _diffrn_ambient_temperature 296 _refine_ls_R_factor_obs .0381 _refine_ls_wR_factor_obs .0617 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy V .23081(2) .15237(2) .53057(4) .01980(7) Uani d . . 1.00 Na .01899(5) .40162(6) .16270(10) .0336(2) Uani d . . 1.00 O1 .14644(8) .25387(9) .4511(2) .0281(3) Uani d . . 1.00 O1w -.00010(10) .22700(10) .1793(3) .0468(5) Uani d . . 1.00 O2 .08643(8) .39140(10) .5120(2) .0348(4) Uani d . . 1.00 O2w -.01601(9) .41580(10) -.1940(2) .0398(4) Uani d . . 1.00 O3 .31134(8) .22861(10) .4250(2) .0290(3) Uani d . . 1.00 O3w -.10310(10) .42130(10) .2654(3) .0486(5) Uani d . . 1.00 O4 .41310(10) .3311(2) .4742(3) .0551(6) Uani d . . 1.00 O5 .31911(7) .07641(10) .6890(2) .0286(3) Uani d . . 1.00 O6 .34528(9) -.05740(10) .8730(2) .0373(4) Uani d . . 1.00 O7 .19645(9) .07510(10) .3606(2) .0335(3) Uani d . . 1.00 N1 .26688(9) .27610(10) .7558(2) .0255(3) Uani d . . 1.00 N2 .17399(9) .10180(10) .7594(2) .0253(3) Uani d . . 1.00 C1 .14270(10) .33420(10) .5444(3) .0251(4) Uani d . . 1.00 C2 .21360(10) .36010(10) .7010(3) .0275(4) Uani d . . 1.00 C3 .35940(10) .28830(10) .5324(3) .0328(5) Uani d . . 1.00 C4 .34840(10) .3015(2) .7434(3) .0335(4) Uani d . . 1.00 C5 .30090(10) .00790(10) .8021(3) .0266(4) Uani d . . 1.00 C6 .21770(10) .01150(10) .8393(3) .0321(4) Uani d . . 1.00 C7 .25710(10) .2335(2) .9450(3) .0335(5) Uani d . . 1.00 C8 .17930(10) .17980(10) .9140(3) .0332(5) Uani d . . 1.00 C9 .08970(10) .0767(2) .6787(3) .0337(5) Uani d . . 1.00 C10 .04490(10) .0380(2) .8289(4) .0466(6) Uani d . . 1.00 H1 .1959 .3822 .8146 .0330 Uiso calc . . 1.00 H2 .2419 .4112 .6529 .0330 Uiso calc . . 1.00 H3 .3587 .3678 .7823 .0402 Uiso calc . . 1.00 H4 .3839 .2598 .8278 .0402 Uiso calc . . 1.00 H5 .2201 .0093 .9771 .0385 Uiso calc . . 1.00 H6 .1898 -.0441 .7793 .0385 Uiso calc . . 1.00 H7 .2989 .1890 .9911 .0402 Uiso calc . . 1.00 H8 .2575 .2843 1.0389 .0402 Uiso calc . . 1.00 H9 .1380 .2257 .8745 .0399 Uiso calc . . 1.00 H10 .1738 .1500 1.0343 .0399 Uiso calc . . 1.00 H11 .0638 .1342 .6216 .0405 Uiso calc . . 1.00 H12 .0884 .0280 .5801 .0405 Uiso calc . . 1.00 H13 .0390 .0903 .9192 .0587 Uiso calc . . 1.00 H14 -.0053 .0164 .7665 .0587 Uiso calc . . 1.00 H15 .0738 -.0138 .9017 .0587 Uiso calc . . 1.00 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 V .0246(2) .01860(10) .01670(10) .00217(9) .00527(10) .00085(9) Na .0359(4) .0319(4) .0333(4) -.0037(3) .0072(3) .0004(3) O1 .0329(6) .0249(6) .0248(6) .0055(5) .0012(5) -.0007(5) O1w .0570(10) .0377(8) .0422(9) -.0022(7) .0021(7) -.0029(7) O2 .0353(7) .0319(7) .0356(7) .0140(5) .0031(6) .0005(6) O2w .0339(7) .0466(8) .0382(8) -.0027(6) .0053(6) -.0003(7) O3 .0338(7) .0300(6) .0253(6) -.0022(5) .0110(5) .0028(5) O3w .0478(9) .0421(8) .0630(10) -.0029(7) .0272(8) .0056(8) O4 .0490(10) .0540(10) .0700(10) -.0182(8) .0320(10) -.0087(9) O5 .0272(6) .0296(6) .0306(6) .0067(5) .0093(5) .0092(5) O6 .0383(7) .0343(7) .0405(8) .0134(6) .0105(6) .0116(6) O7 .0470(8) .0268(6) .0262(6) -.0001(6) .0058(6) -.0050(5) N1 .0291(7) .0259(7) .0208(6) .0001(5) .0029(5) -.0014(5) N2 .0271(7) .0261(7) .0240(7) .0036(5) .0085(5) .0046(5) C1 .0290(8) .0230(7) .0237(8) .0041(6) .0064(6) .0036(6) C2 .0325(8) .0216(7) .0276(8) .0010(6) .0041(7) -.0027(6) C3 .0309(9) .0275(8) .0420(10) .0006(7) .0126(8) .0014(7) C4 .0286(9) .0350(9) .0350(9) -.0021(7) .0019(7) -.0052(8) C5 .0283(8) .0274(8) .0242(8) .0042(6) .0055(6) .0022(6) C6 .0316(9) .0282(8) .0380(10) .0058(7) .0117(8) .0114(7) C7 .0470(10) .0347(9) .0177(7) .0028(8) .0027(7) -.0023(7) C8 .0480(10) .0321(8) .0243(8) .0063(8) .0184(8) .0023(7) C9 .0263(8) .0396(10) .0367(10) .0009(7) .0095(7) .0069(8) C10 .0390(10) .0520(10) .0550(10) -.0009(10) .0250(10) .0120(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag V O1 1_555 1_555 2.0090(10) yes V O3 1_555 1_555 1.9920(10) yes V O5 1_555 1_555 1.9890(10) yes V O7 1_555 1_555 1.6060(10) yes V N1 1_555 1_555 2.301(2) yes V N2 1_555 1_555 2.142(2) yes O1 C1 1_555 1_555 1.280(2) no O2 C1 1_555 1_555 1.234(2) no O3 C3 1_555 1_555 1.290(3) no O4 C3 1_555 1_555 1.233(3) no O5 C5 1_555 1_555 1.298(2) no O6 C5 1_555 1_555 1.215(2) no N1 C2 1_555 1_555 1.472(2) no N1 C4 1_555 1_555 1.474(3) no N1 C7 1_555 1_555 1.477(2) no N2 C6 1_555 1_555 1.493(2) no N2 C8 1_555 1_555 1.500(3) no N2 C9 1_555 1_555 1.498(2) no C1 C2 1_555 1_555 1.513(3) no C2 H1 1_555 1_555 .950 no C2 H2 1_555 1_555 .950 no C3 C4 1_555 1_555 1.525(3) no C4 H3 1_555 1_555 .950 no C4 H4 1_555 1_555 .950 no C5 C6 1_555 1_555 1.515(3) no C6 H5 1_555 1_555 .950 no C6 H6 1_555 1_555 .950 no C7 C8 1_555 1_555 1.511(3) no C7 H7 1_555 1_555 .950 no C7 H8 1_555 1_555 .950 no C8 H9 1_555 1_555 .950 no C8 H10 1_555 1_555 .950 no C9 C10 1_555 1_555 1.512(3) no C9 H11 1_555 1_555 .950 no C9 H12 1_555 1_555 .950 no C10 H13 1_555 1_555 .968 no C10 H14 1_555 1_555 .940 no C10 H15 1_555 1_555 .950 no