data_2006489 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1198 _journal_page_last 1199 _publ_section_title ; (Acetonitrilo)(\h^5^-1,3-di-t-butylcyclopentadienyl)trichloromolybdenum(IV) ; loop_ _publ_author_name 'Scheer, Manfred' 'Jones*, Peter G.' _chemical_formula_sum '[Mo Cl3 (C13 H21 )(C2 H3 N )]' _chemical_formula_weight 420.64 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c 21' _symmetry_space_group_name_Hall 'C 2c -2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' _cell_length_a 16.840(4) _cell_length_b 10.859(3) _cell_length_c 10.039(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1835.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 178(2) _exptl_crystal_density_diffrn 1.522 _diffrn_ambient_temperature 178(2) _refine_ls_R_factor_obs .0173 _refine_ls_wR_factor_obs .0433 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 Mo .5000 .685947(17) .500013(18) .01559(6) Uani d S 1 . Mo Cl1 .61002(3) .63596(5) .64051(5) .02650(11) Uani d . 1 . Cl Cl2 .5000 .87882(6) .61846(7) .02695(15) Uani d S 1 . Cl C1 .5000 .8393(3) .3298(3) .0193(5) Uani d S 1 . C H1 .5000 .9245 .3515 .023 Uiso calc SR 1 . H C2 .56984(11) .76648(18) .31125(18) .0196(4) Uani d . 1 . C C3 .54265(12) .64616(18) .28640(18) .0208(4) Uani d . 1 . C H3 .5754 .5762 .2719 .025 Uiso calc R 1 . H C4 .65525(12) .81059(18) .3039(2) .0238(4) Uani d . 1 . C C5 .67372(16) .9056(2) .4109(3) .0411(6) Uani d . 1 . C H5A .6371 .9753 .4024 .049 Uiso calc R 1 . H H5B .7284 .9348 .4001 .049 Uiso calc R 1 . H H5C .6676 .8680 .4990 .049 Uiso calc R 1 . H C6 .66522(14) .8704(3) .1658(2) .0402(6) Uani d . 1 . C H6A .6586 .8076 .0966 .048 Uiso calc R 1 . H H6B .7183 .9067 .1589 .048 Uiso calc R 1 . H H6C .6251 .9348 .1542 .048 Uiso calc R 1 . H C7 .71309(14) .7026(2) .3160(3) .0355(5) Uani d . 1 . C H7A .7053 .6616 .4020 .043 Uiso calc R 1 . H H7B .7677 .7332 .3102 .043 Uiso calc R 1 . H H7C .7034 .6439 .2438 .043 Uiso calc R 1 . H C8 .5000 .3833(3) .4639(3) .0242(6) Uani d S 1 . C C9 .5000 .2508(3) .4382(3) .0374(8) Uani d S 1 . C H9A .4525 .2287 .3871 .045 Uiso d R 1 . H H9B .5000 .2060 .5230 .045 Uiso d SR 1 . H N .5000 .4857(2) .4827(3) .0230(5) Uani d S 1 . N 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 Mo .01733(9) .01591(9) .01352(9) .000 .000 .00021(9) Cl1 .0231(2) .0301(2) .0262(2) -.00195(19) -.00732(17) .0061(2) Cl2 .0383(4) .0221(3) .0204(3) .000 .000 -.0058(3) C1 .0233(13) .0196(13) .0151(12) .000 .000 .0042(10) C2 .0234(9) .0211(8) .0143(7) .0008(8) .0023(7) .0019(6) C3 .0288(10) .0193(8) .0144(8) .0030(8) .0032(7) -.0009(6) C4 .0208(9) .0246(10) .0260(9) -.0006(8) .0052(8) .0061(7) C5 .0303(12) .0414(13) .0517(15) -.0128(10) .0041(10) -.0088(11) C6 .0276(11) .0526(15) .0403(13) .0036(11) .0091(10) .0267(12) C7 .0236(11) .0410(14) .0420(13) .0056(9) .0047(9) .0121(10) C8 .0328(14) .0229(14) .0168(13) .000 .000 .0009(9) C9 .069(2) .0181(14) .0250(14) .000 .000 .0007(11) N .0250(9) .0214(10) .0225(13) .000 .000 .0023(10) 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 Mo N . 2.182(2) y Mo C3 4_655 2.3024(18) ? Mo C3 . 2.3024(18) ? Mo C1 . 2.386(3) ? Mo Cl1 . 2.3909(6) y Mo Cl1 4_655 2.3909(6) ? Mo C2 4_655 2.3956(18) ? Mo C2 . 2.3956(18) ? Mo Cl2 . 2.4084(9) y Mo Cent . 2.023 y C1 C2 4_655 1.429(3) ? C1 C2 . 1.429(3) ? C2 C3 . 1.407(3) ? C2 C4 . 1.518(3) ? C3 C3 4_655 1.436(4) ? C4 C5 . 1.522(3) ? C4 C7 . 1.529(3) ? C4 C6 . 1.539(3) ? C8 N . 1.127(4) y C8 C9 . 1.463(5) y