#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200843.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_2200843 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first m1 _journal_page_last m3 _publ_section_title ; A dinuclear oxomolybdenum(V) compound with picolinate ligands ; loop_ _publ_author_name 'Okabe, Nobuo' 'Noriko Isomoto' 'Mamiko Odoko' _chemical_formula_moiety 'C12 H12 Mo2 N2 O10, H2 O' _chemical_formula_sum 'C12 H14 Mo2 N2 O11 ' _chemical_formula_iupac '[Mo2 O2 (C6 H4 N O2)2 (H2 O)2], H2 O' _chemical_formula_weight 554.13 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.260(2) _cell_length_b 12.145(2) _cell_length_c 8.2610(10) _cell_angle_alpha 98.020(10) _cell_angle_beta 101.890(10) _cell_angle_gamma 103.680(10) _cell_volume 865.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 2.126 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 Mo1 .10169(3) .22379(2) .18327(3) .02390(10) Uani d . 1.00 . . Mo Mo2 -.10913(3) .18319(2) .34093(3) .02500(10) Uani d . 1.00 . . Mo O1 .0012(3) .4074(2) -.2042(3) .0432(6) Uani d . 1.00 . . O O2 -.0123(3) .2828(2) -.0289(3) .0305(4) Uani d . 1.00 . . O O3 -.5394(3) .1857(2) .0543(3) .0373(5) Uani d . 1.00 . . O O4 -.2918(2) .2232(2) .1750(3) .0290(4) Uani d . 1.00 . . O O5 .2496(3) .2033(2) .3211(3) .0363(5) Uani d . 1.00 . . O O6 .1634(3) .1351(2) -.0258(3) .0329(5) Uani d . 1.00 . . O O7 .0237(3) .3264(2) .3211(3) .0287(4) Uani d . 1.00 . . O O8 -.0747(3) .0912(2) .1457(3) .0296(5) Uani d . 1.00 . . O O9 -.0243(3) .1382(2) .5110(3) .0382(5) Uani d . 1.00 . . O O10 -.1986(3) .2900(2) .5092(3) .0329(5) Uani d . 1.00 . . O O11 .8091(3) .4922(2) .4223(3) .0430(6) Uani d . 1.00 . . O N1 .2627(3) .3850(2) .1558(3) .0264(5) Uani d . 1.00 . . N N2 -.3246(3) .0434(2) .3144(3) .0265(5) Uani d . 1.00 . . N C1 .2079(3) .4397(3) .0370(4) .0274(6) Uani d . 1.00 . . C C2 .2876(4) .5472(3) .0195(4) .0358(7) Uani d . 1.00 . . C C3 .4324(4) .5987(3) .1261(4) .0385(7) Uani d . 1.00 . . C C4 .4888(4) .5419(3) .2480(5) .0403(8) Uani d . 1.00 . . C C5 .4031(4) .4352(3) .2594(4) .0342(7) Uani d . 1.00 . . C C6 .0530(4) .3722(3) -.0762(4) .0296(6) Uani d . 1.00 . . C C7 -.4546(3) .0579(2) .2226(4) .0257(5) Uani d . 1.00 . . C C8 -.5963(4) -.0195(3) .2017(4) .0314(6) Uani d . 1.00 . . C C9 -.6035(4) -.1143(3) .2783(4) .0366(7) Uani d . 1.00 . . C C10 -.4725(4) -.1284(3) .3732(4) .0356(7) Uani d . 1.00 . . C C11 -.3319(4) -.0488(3) .3884(4) .0309(6) Uani d . 1.00 . . C C12 -.4316(3) .1635(2) .1419(3) .0251(5) Uani d . 1.00 . . C H2 .2486 .5877 -.0642 .0341 Uiso calc . 1.00 . . H H3 .4921 .6709 .1274 .0411 Uiso calc . 1.00 . . H H4 .5893 .5804 .3367 .0409 Uiso calc . 1.00 . . H H5 .4487 .3987 .3529 .0362 Uiso calc . 1.00 . . H H8 -.6853 -.0064 .1435 .0293 Uiso calc . 1.00 . . H H9 -.6981 -.1681 .2755 .0351 Uiso calc . 1.00 . . H H10 -.4709 -.1903 .4388 .0364 Uiso calc . 1.00 . . H H11 -.2411 -.0550 .4589 .0280 Uiso calc . 1.00 . . H H12 .2657 .1435 -.0014 .0437 Uiso calc . 1.00 . . H H13 .1077 .0594 -.0752 .0437 Uiso calc . 1.00 . . H H14 -.2014 .3636 .4926 .0437 Uiso calc . 1.00 . . H H15 -.1334 .3132 .6104 .0437 Uiso calc . 1.00 . . H H16 .8703 .5159 .3424 .0455 Uiso calc . 1.00 . . H H17 .8662 .5476 .5124 .0455 Uiso calc . 1.00 . . 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 Mo1 .0226(2) .0210(2) .0272(2) .00480(10) .00470(10) .00550(10) Mo2 .0248(2) .0215(2) .0271(2) .00350(10) .00590(10) .00530(10) O1 .0490(10) .0450(10) .0320(10) .0120(10) -.0010(10) .0150(10) O2 .0270(10) .0310(10) .0310(10) .0070(9) .0026(8) .0073(8) O3 .0280(10) .0410(10) .0470(10) .0099(10) .0100(10) .0200(10) O4 .0280(10) .0251(10) .0330(10) .0020(8) .0073(9) .0114(8) O5 .0300(10) .0370(10) .0430(10) .0097(9) .0047(10) .0154(10) O6 .0280(10) .0270(10) .0420(10) .0067(9) .0110(9) .0003(9) O7 .0300(10) .0221(10) .0320(10) .0020(8) .0102(9) .0026(8) O8 .0300(10) .0222(10) .0350(10) .0035(8) .0095(9) .0020(8) O9 .0390(10) .0380(10) .0350(10) .0080(10) .0035(10) .0123(10) O10 .0350(10) .0290(10) .0300(10) .0033(9) .0096(9) .0010(8) O11 .0470(10) .0360(10) .0390(10) .0080(10) .0020(10) .0023(10) N1 .0260(10) .0230(10) .0280(10) .0043(10) .0053(10) .0075(9) N2 .0300(10) .0230(10) .0260(10) .0044(10) .0085(10) .0065(9) C1 .0310(10) .0270(10) .0260(10) .0100(10) .0090(10) .0050(10) C2 .048(2) .0280(10) .035(2) .0110(10) .0140(10) .0110(10) C3 .042(2) .0260(10) .043(2) -.0010(10) .0150(10) .0050(10) C4 .033(2) .038(2) .040(2) -.0030(10) .0050(10) .0020(10) C5 .0280(10) .036(2) .034(2) .0050(10) .0020(10) .0100(10) C6 .034(2) .0300(10) .0280(10) .0140(10) .0070(10) .0060(10) C7 .0280(10) .0220(10) .0290(10) .0040(10) .0120(10) .0070(10) C8 .0250(10) .033(2) .0330(10) .0020(10) .0080(10) .0090(10) C9 .038(2) .032(2) .035(2) -.0040(10) .0130(10) .0070(10) C10 .048(2) .0270(10) .0320(10) .0060(10) .0130(10) .0100(10) C11 .037(2) .0250(10) .0290(10) .0050(10) .0060(10) .0080(10) C12 .0270(10) .0250(10) .0250(10) .0060(10) .0100(10) .0072(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 Mo1 Mo2 . . 2.5538(5) yes Mo1 O2 . . 2.155(2) yes Mo1 O5 . . 1.683(3) yes Mo1 O6 . . 2.156(3) yes Mo1 O7 . . 1.934(3) yes Mo1 O8 . . 1.941(2) yes Mo1 N1 . . 2.234(3) yes Mo2 O4 . . 2.144(2) yes Mo2 O7 . . 1.928(2) yes Mo2 O8 . . 1.956(3) yes Mo2 O9 . . 1.688(3) yes Mo2 O10 . . 2.187(3) yes Mo2 N2 . . 2.242(2) yes O1 C6 . . 1.243(4) yes O2 C6 . . 1.267(4) yes O3 C12 . . 1.215(4) yes O4 C12 . . 1.278(3) yes O6 H12 . . .905 no O6 H13 . . .929 no O10 H14 . . .928 no O10 H15 . . .888 no O11 H16 . . .985 no O11 H17 . . .903 no N1 C1 . . 1.341(4) no N1 C5 . . 1.348(4) no N2 C7 . . 1.348(4) no N2 C11 . . 1.343(4) no C1 C2 . . 1.383(4) no C1 C6 . . 1.510(4) no C2 C3 . . 1.388(4) no C2 H2 . . .962 no C3 C4 . . 1.382(5) no C3 H3 . . .917 no C4 C5 . . 1.377(5) no C4 H4 . . 1.020 no C5 H5 . . 1.010 no C7 C8 . . 1.383(4) no C7 C12 . . 1.517(4) no C8 C9 . . 1.384(5) no C8 H8 . . .925 no C9 C10 . . 1.363(5) no C9 H9 . . .955 no C10 C11 . . 1.396(4) no C10 H10 . . .986 no C11 H11 . . .944 no