data_2006983 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 214 _journal_page_last 217 _publ_section_title ; 3-(\h^3^-Allyl)-3,3-dicarbonyl-4-(dimethyl sulfido)-3,1,2-molybdadicarba-closo-dodecaborane(12) ; loop_ _publ_author_name 'Johansen, Kjeld' 'Rosair, Georgina M.' 'Weller, Andrew S.' 'Welch, Alan J.' _chemical_formula_sum 'C9 H21 B9 Mo O2 S' _chemical_formula_iupac '[Mo(C3 H5) (C4 H16 B9 S) (CO)2]' _chemical_formula_weight 386.55 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.9732(11) _cell_length_b 25.252(3) _cell_length_c 9.6780(11) _cell_angle_alpha 90.00 _cell_angle_beta 93.386(10) _cell_angle_gamma 90.00 _cell_volume 1701.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.509 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0480 _refine_ls_wR_factor_obs .0895 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 Mo3 .10760(10) .10661(2) .69681(7) .0359(2) Uani d . 1 . Mo S4 .3917(3) .08740(7) 1.0083(2) .0397(4) Uani d . 1 . S C1 .2517(10) .1818(2) .8170(6) .0322(14) Uani d . 1 . C H1 .3999(10) .1821(2) .7708(6) .039 Uiso calc R 1 . H C2 .0625(11) .2002(3) .7294(6) .038(2) Uani d . 1 . C H2 .0691(11) .2149(3) .6174(6) .046 Uiso calc R 1 . H B4 .1987(11) .1350(3) .9300(8) .033(2) Uani d . 1 . B B5 .2477(12) .2008(3) .9859(8) .034(2) Uani d . 1 . B H5 .3749(12) .2111(3) 1.0532(8) .041 Uiso calc R 1 . H B6 .1608(14) .2441(3) .8524(8) .040(2) Uani d . 1 . B H6 .2294(14) .2822(3) .8318(8) .048 Uiso calc R 1 . H B7 -.1287(12) .1664(4) .7713(8) .043(2) Uani d . 1 . B H7 -.2533(12) .1572(4) .7004(8) .051 Uiso calc R 1 . H B8 -.0497(12) .1231(3) .9119(9) .041(2) Uani d . 1 . B H8 -.1198(12) .0858(3) .9395(9) .049 Uiso calc R 1 . H B9 .0478(12) .1660(3) 1.0468(8) .038(2) Uani d . 1 . B H9 .0424(12) .1544(3) 1.1560(8) .046 Uiso calc R 1 . H B10 .0231(13) .2331(3) .9968(8) .039(2) Uani d . 1 . B H10 .0011(13) .2645(3) 1.0729(8) .047 Uiso calc R 1 . H B11 -.0905(14) .2340(3) .8281(7) .041(2) Uani d . 1 . B H11 -.1868(14) .2664(3) .7925(7) .049 Uiso calc R 1 . H B12 -.1571(12) .1861(4) .9463(10) .049(2) Uani d . 1 . B H12 -.2998(12) .1877(4) .9889(10) .059 Uiso calc R 1 . H C31 .2153(18) .0382(4) .7312(11) .076(3) Uani d . 1 . C O31 .2760(17) -.0048(3) .7515(9) .124(4) Uani d . 1 . O O32 -.2199(12) .0284(3) .6135(9) .093(3) Uani d . 1 . O C32 -.0978(14) .0584(3) .6429(9) .057(2) Uani d . 1 . C C33 .0443(18) .1101(5) .4571(8) .076(3) Uani d . 1 . C H33A .0382(18) .0766(5) .4081(8) .091 Uiso calc R 1 . H H33B -.0502(18) .1358(5) .4225(8) .091 Uiso calc R 1 . H C34 .227(2) .1293(4) .4974(11) .086(4) Uani d . 1 . C H34A .258(2) .1665(4) .4801(11) .103 Uiso calc R 1 . H C35 .3669(17) .0958(5) .5575(14) .098(5) Uani d . 1 . C H35A .4876(17) .1120(5) .5897(14) .118 Uiso calc R 1 . H H35B .3811(17) .0614(5) .5148(14) .118 Uiso calc R 1 . H C41 .2473(14) .0354(3) 1.0742(10) .062(2) Uani d . 1 . C H41A .1857(14) .0162(3) .9984(10) .093 Uiso calc R 1 . H H41B .1515(14) .0504(3) 1.1298(10) .093 Uiso calc R 1 . H H41C .3274(14) .0118(3) 1.1297(10) .093 Uiso calc R 1 . H C42 .4859(12) .1154(3) 1.1732(7) .053(2) Uani d . 1 . C H42A .5688(12) .1447(3) 1.1558(7) .079 Uiso calc R 1 . H H42B .5570(12) .0887(3) 1.2250(7) .079 Uiso calc R 1 . H H42C .3811(12) .1274(3) 1.2251(7) .079 Uiso calc R 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 Mo3 .0411(3) .0282(2) .0382(3) -.0004(3) -.0001(2) -.0056(3) S4 .0386(10) .0358(8) .0446(9) .0085(7) .0014(8) .0031(7) C1 .034(3) .029(3) .034(3) .001(3) .005(3) -.002(3) C2 .053(5) .029(3) .031(3) .005(3) -.001(3) -.002(2) B4 .031(4) .025(3) .042(4) -.004(3) .000(3) .000(3) B5 .038(4) .027(3) .040(4) .002(3) .009(3) -.007(3) B6 .059(5) .025(3) .037(4) .005(4) .007(4) -.002(3) B7 .035(4) .054(5) .039(5) .014(4) -.008(4) .004(3) B8 .030(4) .048(4) .045(4) -.003(3) .007(3) .014(3) B9 .042(5) .042(4) .031(4) .011(4) .005(3) .008(3) B10 .048(5) .035(4) .034(4) .018(4) .003(4) .000(3) B11 .051(5) .040(4) .031(4) .017(4) -.008(4) -.003(3) B12 .029(4) .060(5) .060(5) .020(4) .006(4) .003(4) C31 .100(8) .045(5) .078(6) .026(5) -.033(6) -.023(4) O31 .186(11) .066(5) .113(6) .073(6) -.050(7) -.022(5) O32 .082(5) .077(5) .119(6) -.043(4) .001(5) -.023(4) C32 .068(6) .042(4) .061(5) -.010(4) -.002(4) -.011(4) C33 .117(9) .073(6) .037(4) .010(7) .003(5) .007(5) C34 .140(12) .056(5) .069(6) -.026(7) .073(8) -.022(5) C35 .071(7) .102(10) .127(11) -.031(7) .044(7) -.070(9) C41 .070(6) .040(4) .076(6) .003(4) -.003(5) .030(4) C42 .058(5) .059(5) .040(4) .024(4) -.010(3) -.001(3) 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 Mo3 C1 . 2.414(6) y Mo3 C2 . 2.407(6) y Mo3 C31 . 1.904(9) y Mo3 C32 . 1.929(9) y Mo3 C33 . 2.337(8) y Mo3 C34 . 2.221(9) y Mo3 C35 . 2.334(10) y Mo3 B4 . 2.417(8) y Mo3 B7 . 2.379(8) y Mo3 B8 . 2.445(9) y S4 C41 . 1.795(8) y S4 C42 . 1.831(7) y S4 B4 . 1.927(8) y C1 C2 . 1.595(9) y C1 B4 . 1.666(9) y C1 B5 . 1.706(9) y C1 B6 . 1.738(9) y C2 B6 . 1.737(10) y C2 B7 . 1.653(12) y C2 B11 . 1.702(10) y B4 B5 . 1.774(10) y B4 B8 . 1.756(11) y B4 B9 . 1.771(11) y B5 B6 . 1.771(11) y B5 B9 . 1.778(11) y B5 B10 . 1.774(11) y B6 B10 . 1.764(11) y B6 B11 . 1.772(13) y B7 B8 . 1.808(11) y B7 B11 . 1.807(11) y B7 B12 . 1.787(12) y B8 B9 . 1.798(12) y B8 B12 . 1.799(12) y B9 B10 . 1.768(10) y B9 B12 . 1.755(11) y B10 B11 . 1.773(10) y B10 B12 . 1.775(13) y B11 B12 . 1.746(13) y C31 O31 . 1.179(11) y C32 O32 . 1.161(11) y C33 C34 . 1.40(2) y C34 C35 . 1.39(2) y