#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007012.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_2007012 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 181 _journal_page_last 183 _publ_section_title ; Tricarbonyl(\h^5^-cyclopentadienyl)(trimethylphosphine-P)molybdenum(II) Tetrafluoroborate ; loop_ _publ_author_name 'Fettinger, James C.' 'Kraatz, Heinz-Bernhard' 'Poli, Rinaldo' _chemical_formula_sum 'C11 H14 B F4 Mo O3 P' _chemical_formula_iupac '[Mo (C5 H5) (C O)3 (C3 H9 P)] [B F4]' _chemical_formula_weight 407.94 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M ' P c a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' '-x, -y, z+1/2' _cell_length_a 14.8333(8) _cell_length_b 7.6010(9) _cell_length_c 14.109(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1590.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.703 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .033 _refine_ls_wR_factor_obs .0686 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 .87145(3) .22863(5) .41492(9) .0441(2) Uani d . 1 . Mo P1 .99094(12) .2182(2) .29051(14) .0519(4) Uani d . 1 . P CNT .7491(11) .1520(12) .3723(12) .000 Uiso d P .00 . C C1 .7190(4) .2703(10) .4137(14) .076(2) Uani d . 1 . C H1 .6954(4) .3648(10) .4474(14) .091 Uiso calc R 1 . H C2 .7455(7) .2753(12) .3194(8) .080(3) Uani d . 1 . C H2 .7422(7) .3708(12) .2783(8) .096 Uiso calc R 1 . H C3 .7788(6) .1040(14) .2986(9) .088(3) Uani d . 1 . C H3 .8023(6) .0659(14) .2410(9) .106 Uiso calc R 1 . H C4 .7696(7) .0044(12) .3807(11) .092(4) Uani d . 1 . C H4 .7860(7) -.1130(12) .3874(11) .111 Uiso calc R 1 . H C5 .7328(7) .1059(14) .4493(8) .089(4) Uani d . 1 . C H5 .7192(7) .0696(14) .5106(8) .107 Uiso calc R 1 . H C6 .9130(6) .4789(9) .4054(9) .068(2) Uani d . 1 . C O6 .9330(5) .6205(7) .4000(8) .111(3) Uani d . 1 . O C7 .9644(6) .0613(11) .4666(6) .062(2) Uani d . 1 . C O7 1.0136(4) -.0383(9) .4964(5) .082(2) Uani d . 1 . O C8 .8814(6) .2993(11) .5514(6) .068(2) Uani d . 1 . C O8 .8876(6) .3366(10) .6290(5) .109(2) Uani d . 1 . O C11 1.0240(6) -.0006(10) .2522(7) .077(3) Uani d . 1 . C H11A 1.039(5) -.071(3) .3066(8) .116 Uiso calc R 1 . H H11B 1.076(3) .0077(13) .211(4) .116 Uiso calc R 1 . H H11C .9751(19) -.054(4) .218(4) .116 Uiso calc R 1 . H C12 1.0954(5) .3210(14) .3257(9) .090(3) Uani d . 1 . C H12A 1.0841(10) .441(3) .344(6) .136 Uiso calc R 1 . H H12B 1.137(2) .319(10) .2736(18) .136 Uiso calc R 1 . H H12C 1.121(3) .258(6) .378(4) .136 Uiso calc R 1 . H C13 .9630(7) .3273(13) .1801(7) .087(3) Uani d . 1 . C H13A 1.0157(15) .333(9) .141(2) .130 Uiso calc R 1 . H H13B .942(5) .444(4) .1931(8) .130 Uiso calc R 1 . H H13C .917(4) .262(5) .148(3) .130 Uiso calc R 1 . H B1 .2850(6) .2892(10) .1170(6) .086(4) Uani d PD .34 1 B F11 .2150(18) .184(4) .109(2) .127(15) Uani d PDU .34 1 F F12 .304(3) .317(4) .2080(12) .119(12) Uani d PDU .34 1 F F13 .3574(15) .218(5) .080(2) .159(14) Uani d PDU .34 1 F F14 .274(3) .445(3) .078(3) .206(17) Uani d PDU .34 1 F B2 .2850(6) .2892(10) .1170(6) .086(4) Uani d PD .35 2 B F21 .320(2) .129(2) .125(2) .125(12) Uani d PDU .35 2 F F22 .332(2) .385(5) .0550(19) .169(15) Uani d PDU .35 2 F F23 .2027(14) .274(5) .082(3) .169(17) Uani d PDU .35 2 F F24 .281(3) .379(4) .1966(17) .146(18) Uani d PDU .35 2 F B3 .2850(6) .2892(10) .1170(6) .086(4) Uani d PD .31 3 B F31 .291(3) .432(4) .170(2) .160(18) Uani d PDU .31 3 F F32 .282(3) .333(4) .0251(11) .141(12) Uani d PDU .31 3 F F33 .3558(18) .187(5) .131(3) .136(15) Uani d PDU .31 3 F F34 .2120(17) .191(4) .133(2) .103(12) Uani d PDU .31 3 F 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 .0489(3) .0368(2) .0467(3) .0009(2) .0028(5) .0011(8) P1 .0495(10) .0549(10) .0514(10) .0000(8) .0042(9) -.0023(12) C1 .052(3) .078(5) .098(6) .016(3) .001(10) -.016(10) C2 .058(5) .082(5) .100(8) -.004(5) -.022(5) .022(6) C3 .046(5) .109(8) .111(9) -.013(5) -.008(6) -.043(8) C4 .059(6) .060(5) .157(12) -.014(4) -.020(7) .023(6) C5 .067(6) .090(7) .110(10) -.009(5) .017(6) .019(6) C6 .092(5) .049(3) .065(6) -.007(3) .022(6) -.005(5) O6 .165(6) .049(3) .120(7) -.034(3) .012(7) -.011(5) C7 .076(5) .056(5) .052(5) .001(4) .004(4) -.007(4) O7 .086(5) .079(4) .082(4) .019(4) -.026(4) .010(3) C8 .096(6) .064(4) .045(4) .018(4) .004(5) -.001(4) O8 .166(7) .107(5) .053(4) .012(5) .002(5) -.015(4) C11 .077(6) .067(5) .088(7) .008(4) .018(5) -.024(5) C12 .046(4) .107(7) .118(9) -.020(5) .014(6) -.011(7) C13 .094(7) .100(7) .067(6) .010(6) .002(6) .017(6) B1 .118(12) .068(7) .071(8) .006(8) .003(9) -.011(7) F11 .16(3) .18(3) .040(13) -.03(2) -.005(14) -.044(16) F12 .18(3) .057(16) .12(2) -.025(16) .020(19) -.015(14) F13 .099(17) .26(4) .12(2) .06(2) .026(17) -.09(2) F14 .20(3) .16(3) .26(4) .06(2) -.08(3) .09(3) B2 .118(12) .068(7) .071(8) .006(8) .003(9) -.011(7) F21 .21(3) .092(12) .074(16) .017(18) -.03(2) -.011(12) F22 .17(3) .18(3) .15(3) -.03(2) -.01(2) .10(3) F23 .12(2) .21(4) .18(3) .06(2) -.07(2) -.03(3) F24 .18(3) .08(2) .19(4) -.08(2) .12(3) -.07(2) B3 .118(12) .068(7) .071(8) .006(8) .003(9) -.011(7) F31 .17(3) .11(2) .20(3) -.10(2) .10(3) -.11(2) F32 .22(4) .12(2) .083(17) -.01(2) .02(2) .029(15) F33 .10(2) .16(3) .15(3) .04(2) -.02(2) .06(3) F34 .090(17) .13(2) .09(3) -.063(16) .045(14) -.023(16) 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 CNT . 2.00(2) yes Mo1 C6 . 2.004(7) yes Mo1 C8 . 2.005(9) yes Mo1 C7 . 2.013(9) yes Mo1 C1 . 2.284(6) yes Mo1 C5 . 2.310(9) yes Mo1 C4 . 2.329(8) yes Mo1 C2 . 2.331(9) yes Mo1 C3 . 2.341(9) yes Mo1 P1 . 2.496(2) yes P1 C12 . 1.805(8) no P1 C13 . 1.813(9) no P1 C11 . 1.816(7) no C1 C5 . 1.362(13) no C1 C2 . 1.39(2) no C1 H1 . .93 no C2 C3 . 1.423(12) no C2 H2 . .93 no C3 C4 . 1.391(15) no C3 H3 . .93 no C4 C5 . 1.353(14) no C4 H4 . .93 no C5 H5 . .93 no C6 O6 . 1.119(8) yes C7 O7 . 1.132(9) yes C8 O8 . 1.134(11) yes C11 H11A . .96 no C11 H11B . .96 no C11 H11C . .96 no C12 H12A . .96 no C12 H12B . .96 no C12 H12C . .96 no C13 H13A . .96 no C13 H13B . .96 no C13 H13C . .96 no B1 F13 . 1.312(11) no B1 F14 . 1.314(12) no B1 F11 . 1.317(12) no B1 F12 . 1.332(12) no B2 F24 . 1.316(12) no B2 F23 . 1.321(12) no B2 F21 . 1.325(12) no B2 F22 . 1.333(12) no B3 F31 . 1.315(12) no B3 F33 . 1.319(12) no B3 F34 . 1.337(12) no B3 F32 . 1.338(12) no