#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010516.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_2010516 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 35 _journal_page_last 36 _publ_section_title ; fac-Tricarbonyl[bis(2-pyridylmethyl) ether-N,O,N']molybdenum(0) ; loop_ _publ_author_name 'Nanty, Dominique' 'Laurent, Marc' 'Khan, Masood A.' 'Ashby, Michael T.' _chemical_formula_moiety '[Mo(C12 H12 N2 O)(CO)3 ]' _chemical_formula_sum 'C15 H12 Mo N2 O4' _chemical_formula_weight 380.21 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 13.8640(10) _cell_length_b 13.3390(10) _cell_length_c 16.4640(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3044.7(4) _cell_formula_units_Z 8 _cell_measurement_temperature 198(2) _exptl_crystal_density_diffrn 1.659 _diffrn_ambient_temperature 198(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Mo1 .036449(14) .23082(2) .145273(13) .03527(9) Uani d . 1 . Mo N1 -.03950(14) .2682(2) .26240(14) .0407(5) Uani d . 1 . N N2 -.0415(2) .3727(2) .10793(13) .0422(5) Uani d . 1 . N O1 .11758(13) .36238(14) .20283(10) .0465(4) Uani d . 1 . O O3 -.1072(2) .0708(2) .08466(14) .0657(6) Uani d . 1 . O O4 .1675(2) .0572(2) .2064(2) .0811(7) Uani d . 1 . O O5 .1505(2) .2018(2) -.01524(13) .0642(6) Uani d . 1 . O C1 .1050(2) .3625(3) .2899(2) .0556(8) Uani d . 1 . C C2 .1005(3) .4554(3) .1621(2) .0659(9) Uani d . 1 . C C3 -.0516(2) .1309(2) .1068(2) .0435(6) Uani d . 1 . C C4 .1166(2) .1211(2) .1858(2) .0493(7) Uani d . 1 . C C5 .1066(2) .2141(2) .0443(2) .0424(6) Uani d . 1 . C C11 .0040(2) .3336(2) .3129(2) .0428(6) Uani d . 1 . C C12 -.0395(2) .3673(3) .3834(2) .0519(7) Uani d . 1 . C C13 -.1299(2) .3329(3) .4024(2) .0604(8) Uani d . 1 . C C14 -.1751(2) .2668(3) .3515(2) .0563(8) Uani d . 1 . C C15 -.1287(2) .2364(2) .2824(2) .0460(6) Uani d . 1 . C C21 .0005(2) .4606(2) .1256(2) .0471(6) Uani d . 1 . C C22 -.0432(3) .5509(2) .1086(2) .0644(9) Uani d . 1 . C C23 -.1335(3) .5518(3) .0752(2) .0706(10) Uani d . 1 . C C24 -.1778(2) .4625(2) .0573(2) .0632(9) Uani d . 1 . C C25 -.1303(2) .3750(2) .0741(2) .0481(6) Uani d . 1 . C H1' .116(2) .428(3) .310(2) .074(11) Uiso d . 1 . H H1" .152(3) .311(3) .312(2) .083(11) Uiso d . 1 . H H2' .109(3) .514(3) .204(2) .078(11) Uiso d . 1 . H H2" .150(3) .464(3) .117(2) .090(12) Uiso d . 1 . H H12 -.011(2) .414(3) .4146(18) .056(9) Uiso d . 1 . H H13 -.159(2) .359(3) .449(2) .073(10) Uiso d . 1 . H H14 -.236(3) .237(2) .364(2) .068(10) Uiso d . 1 . H H15 -.160(2) .193(2) .2437(17) .051(8) Uiso d . 1 . H H22 -.009(3) .612(3) .120(2) .078(11) Uiso d . 1 . H H23 -.163(2) .613(3) .068(2) .080(11) Uiso d . 1 . H H24 -.244(3) .460(3) .030(2) .094(12) Uiso d . 1 . H H25 -.156(2) .308(2) .0574(17) .052(8) 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 Mo1 .02889(13) .03483(14) .04207(14) -.00280(8) -.00089(9) -.00431(9) N1 .0350(11) .0414(12) .0456(12) .0000(9) -.0001(9) .0013(10) N2 .0413(12) .0360(11) .0491(13) -.0028(9) .0029(10) -.0033(10) O1 .0406(10) .0501(11) .0488(10) -.0108(9) .0012(8) -.0075(9) O3 .0629(14) .0536(13) .0805(15) -.0242(11) -.0183(12) .0040(11) O4 .078(2) .066(2) .100(2) .0236(14) -.0180(14) .0079(14) O5 .0569(12) .0764(15) .0593(13) .0010(11) .0126(11) -.0134(12) C1 .046(2) .073(2) .049(2) -.013(2) .0005(13) -.016(2) C2 .065(2) .053(2) .080(2) -.021(2) -.017(2) .007(2) C3 .0415(14) .0415(15) .047(2) .0005(12) -.0026(11) .0054(13) C4 .0428(15) .052(2) .053(2) -.0025(14) -.0022(13) -.0046(14) C5 .0347(12) .0403(15) .052(2) -.0020(11) -.0015(12) -.0057(12) C11 .0388(13) .046(2) .0437(14) .0021(12) -.0055(11) -.0018(12) C12 .054(2) .058(2) .0439(14) .0035(14) -.0035(13) -.0059(15) C13 .050(2) .082(2) .049(2) .009(2) .0087(14) -.001(2) C14 .0376(15) .075(2) .056(2) -.0011(15) .0046(13) .005(2) C15 .0339(13) .051(2) .053(2) -.0032(12) -.0028(12) .0054(13) C21 .0484(15) .042(2) .051(2) -.0060(13) .0021(13) -.0054(13) C22 .078(2) .039(2) .077(2) -.007(2) .000(2) -.006(2) C23 .077(2) .046(2) .088(2) .015(2) .000(2) .004(2) C24 .051(2) .054(2) .085(2) .008(2) -.005(2) .009(2) C25 .0395(14) .044(2) .061(2) -.0017(12) -.0027(13) -.0006(14) 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 Mo1 C3 . 1.915(3) yes Mo1 C5 . 1.939(3) yes Mo1 C4 . 1.955(3) yes Mo1 N1 . 2.253(2) yes Mo1 N2 . 2.265(2) yes Mo1 O1 . 2.290(2) yes N1 C15 . 1.348(3) ? N1 C11 . 1.348(3) ? N2 C21 . 1.341(4) ? N2 C25 . 1.350(3) ? O1 C2 . 1.430(4) ? O1 C1 . 1.444(3) ? O3 C3 . 1.170(3) ? O4 C4 . 1.157(4) ? O5 C5 . 1.165(3) ? C1 C11 . 1.501(4) ? C1 H1' . .94(3) ? C1 H1" . 1.01(4) ? C2 C21 . 1.513(5) ? C2 H2' . 1.05(4) ? C2 H2" . 1.02(4) ? C11 C12 . 1.383(4) ? C12 C13 . 1.371(4) ? C12 H12 . .90(3) ? C13 C14 . 1.369(5) ? C13 H13 . .94(3) ? C14 C15 . 1.369(4) ? C14 H14 . .95(4) ? C15 H15 . .96(3) ? C21 C22 . 1.376(4) ? C22 C23 . 1.367(5) ? C22 H22 . .96(4) ? C23 C24 . 1.372(5) ? C23 H23 . .92(4) ? C24 C25 . 1.369(4) ? C24 H24 . 1.01(3) ? C25 H25 . 1.01(3) ?