#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012490.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_2012490 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m68 _journal_page_last m69 _publ_section_title ; (\h^5^-Cyclopentadienyl)(p-fluorophenoxo)(nitrosyl)(trimethylsilylmethyl)- molybdenum(II) ; loop_ _publ_author_name 'Hayton, Trevor W.' 'Legzdins, Peter' 'Rettig, Steven J.' _chemical_formula_moiety 'C15 H20 F Mo N O2 Si' _chemical_formula_sum 'C15 H20 F Mo N O2 Si' _chemical_formula_iupac '[Mo (C5 H5) (C6 H4 F O) (C4 H11 Si) (N O)]' _chemical_formula_weight 389.35 _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 7.0052(7) _cell_length_b 9.0510(9) _cell_length_c 14.021(2) _cell_angle_alpha 103.510(5) _cell_angle_beta 98.776(5) _cell_angle_gamma 91.830(4) _cell_volume 852.20(10) _cell_formula_units_Z 2 _cell_measurement_temperature 180.2 _exptl_crystal_density_diffrn 1.517 _diffrn_ambient_temperature 180.2 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_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Mo1 .48307(3) .39565(3) .20474(2) .01719(7) Uani d ? . 1.000 Si1 .67670(10) .17300(10) .37501(6) .0236(2) Uani d ? . 1.000 F1 -.3157(3) .0624(2) -.13750(10) .0439(6) Uani d ? . 1.000 O1 .1359(3) .3431(3) .2918(2) .0409(7) Uani d ? . 1.000 O2 .3965(3) .3195(2) .06240(10) .0225(5) Uani d ? . 1.000 N1 .2755(3) .3481(3) .2515(2) .0234(7) Uani d ? . 1.000 C1 .4668(5) .6536(4) .2554(3) .0342(9) Uani d ? . 1.000 C2 .5770(5) .6363(4) .1777(2) .0306(9) Uani d ? . 1.000 C3 .7502(4) .5781(4) .2081(2) .0286(8) Uani d ? . 1.000 C4 .7522(4) .5596(3) .3057(2) .0291(8) Uani d ? . 1.000 C5 .5769(5) .6094(4) .3358(2) .0315(9) Uani d ? . 1.000 C6 .2174(4) .2549(3) .0134(2) .0185(7) Uani d ? . 1.000 C7 .2047(4) .1199(3) -.0601(2) .0232(8) Uani d ? . 1.000 C8 .0239(5) .0553(4) -.1118(2) .0262(8) Uani d ? . 1.000 C9 -.1377(4) .1279(4) -.0878(2) .0265(8) Uani d ? . 1.000 C10 -.1303(4) .2598(4) -.0169(2) .0343(9) Uani d ? . 1.000 C11 .0516(5) .3247(4) .0340(2) .0303(8) Uani d ? . 1.000 C12 .6576(4) .2314(3) .2553(2) .0195(7) Uani d ? . 1.000 C13 .8068(6) .3251(4) .4812(2) .0430(10) Uani d ? . 1.000 C14 .8240(5) .0030(4) .3670(3) .0380(10) Uani d ? . 1.000 C15 .4294(5) .1242(5) .3988(3) .0440(10) Uani d ? . 1.000 H1 .3361 .6896 .2535 .041 Uiso c ? . 1.000 H2 .5382 .6609 .1134 .037 Uiso c ? . 1.000 H3 .8544 .5541 .1688 .034 Uiso c ? . 1.000 H4 .8562 .5193 .3452 .035 Uiso c ? . 1.000 H5 .5389 .6131 .4006 .038 Uiso c ? . 1.000 H6 .3225 .0703 -.0754 .028 Uiso c ? . 1.000 H7 .0125 -.0391 -.1639 .031 Uiso c ? . 1.000 H8 -.2489 .3080 -.0018 .041 Uiso c ? . 1.000 H9 .0608 .4209 .0847 .036 Uiso c ? . 1.000 H10 .6193 .1367 .2042 .024 Uiso c ? . 1.000 H11 .7902 .2663 .2527 .024 Uiso c ? . 1.000 H12 .8251 .2870 .5417 .051 Uiso c ? . 1.000 H13 .9334 .3533 .4664 .051 Uiso c ? . 1.000 H14 .7305 .4146 .4912 .051 Uiso c ? . 1.000 H15 .7553 -.0832 .3160 .046 Uiso c ? . 1.000 H16 .8442 -.0239 .4315 .046 Uiso c ? . 1.000 H17 .9496 .0266 .3494 .046 Uiso c ? . 1.000 H18 .3560 .2158 .4073 .052 Uiso c ? . 1.000 H19 .3618 .0457 .3425 .052 Uiso c ? . 1.000 H20 .4409 .0868 .4595 .052 Uiso c ? . 1.000 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 .01190(10) .02090(10) .01740(10) -.00086(9) .00165(8) .00270(9) Si1 .0218(4) .0256(4) .0221(4) -.0032(3) -.0004(3) .0066(3) F1 .0260(10) .0470(10) .0460(10) -.0103(9) -.0113(9) -.0010(10) O1 .0160(10) .064(2) .0490(10) .0020(10) .0170(10) .0180(10) O2 .0180(10) .0280(10) .0180(10) -.0024(9) -.0008(8) .0010(8) N1 .0160(10) .0310(10) .0230(10) .0010(10) .0040(10) .0050(10) C1 .029(2) .021(2) .054(2) .0060(10) .008(2) .009(2) C2 .031(2) .026(2) .036(2) -.0090(10) -.0010(10) .0150(10) C3 .023(2) .027(2) .034(2) -.0110(10) .0090(10) .0010(10) C4 .025(2) .020(2) .034(2) -.0060(10) -.0090(10) .0000(10) C5 .046(2) .020(2) .024(2) -.0060(10) .0090(10) -.0050(10) C6 .0190(10) .0190(10) .0170(10) -.0010(10) -.0020(10) .0060(10) C7 .024(2) .025(2) .0200(10) .0020(10) .0070(10) .0030(10) C8 .030(2) .024(2) .022(2) -.0020(10) .0030(10) .0030(10) C9 .019(2) .029(2) .026(2) -.0050(10) -.0080(10) .0050(10) C10 .020(2) .041(2) .034(2) .0100(10) -.0050(10) -.001(2) C11 .026(2) .027(2) .029(2) .0080(10) -.0040(10) -.0070(10) C12 .0140(10) .0190(10) .0230(10) -.0010(10) .0030(10) .0010(10) C13 .058(3) .044(2) .021(2) -.008(2) -.002(2) .004(2) C14 .036(2) .040(2) .041(2) .004(2) .001(2) .017(2) C15 .033(2) .063(3) .043(2) -.002(2) .008(2) .030(2) 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 O2 . . 1.945(2) yes Mo1 N1 . . 1.764(2) yes Mo1 C1 . . 2.288(3) yes Mo1 C2 . . 2.386(3) yes Mo1 C3 . . 2.443(3) yes Mo1 C4 . . 2.405(3) yes Mo1 C5 . . 2.333(3) yes Mo1 C12 . . 2.133(3) yes Si1 C12 . . 1.862(3) no Si1 C13 . . 1.869(3) no Si1 C14 . . 1.871(4) no Si1 C15 . . 1.872(4) no F1 C9 . . 1.373(3) no O1 N1 . . 1.207(3) no O2 C6 . . 1.375(3) no C1 C2 . . 1.412(4) no C1 C5 . . 1.411(5) no C1 H1 . . .98 no C2 C3 . . 1.385(5) no C2 H2 . . .98 no C3 C4 . . 1.414(4) no C3 H3 . . .98 no C4 C5 . . 1.412(4) no C4 H4 . . .98 no C5 H5 . . .98 no C6 C7 . . 1.394(4) no C6 C11 . . 1.377(4) no C7 C8 . . 1.395(4) no C7 H6 . . .98 no C8 C9 . . 1.373(4) no C8 H7 . . .98 no C9 C10 . . 1.358(4) no C10 C11 . . 1.399(4) no C10 H8 . . .98 no C11 H9 . . .98 no C12 H10 . . .98 no C12 H11 . . .98 no C13 H12 . . .98 no C13 H13 . . .98 no C13 H14 . . .98 no C14 H15 . . .98 no C14 H16 . . .98 no C14 H17 . . .98 no C15 H18 . . .98 no C15 H19 . . .98 no C15 H20 . . .98 no