data_2012805 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m377 _journal_page_last m378 _publ_section_title ; Di-\m-methoxy-bis[(\h^5^-cyclopentadienyl)(nitrosyl- \kN)(trimethylsilylmethyl)molybdenum(III)] ; loop_ _publ_author_name 'Trevor W. Hayton' 'Peter Legzdins' 'Steven J. Rettig' _chemical_formula_moiety 'C20 H38 Mo2 N2 O4 Si2' _chemical_formula_sum 'C20 H38 Mo2 N2 O4 Si2' _chemical_formula_iupac '[Mo2 (C5 H5)2 (C H3 O)2 (C4 H11 Si)2 (N O)2]' _chemical_formula_weight 618.58 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y, +z' _cell_length_a 12.375(2) _cell_length_b 15.248(2) _cell_length_c 14.119(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2664.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 180.2 _exptl_crystal_density_diffrn 1.542 _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 0.31576(3) 0.39487(2) 0.3891 0.01886(9) Uani d ? . 1.000 Mo2 0.25867(3) 0.57059(2) 0.53772(5) 0.01878(9) Uani d ? . 1.000 Si1 0.30840(10) 0.20452(7) 0.52860(10) 0.0270(4) Uani d ? . 1.000 Si2 0.27200(10) 0.78388(8) 0.42390(10) 0.0262(4) Uani d ? . 1.000 O1 0.1447(3) 0.2794(2) 0.3093(3) 0.0370(10) Uani d ? . 1.000 O2 0.4758(3) 0.6528(2) 0.5445(3) 0.0370(10) Uani d ? . 1.000 O3 0.2001(3) 0.4893(2) 0.4250(2) 0.0224(9) Uani d ? . 1.000 O4 0.3330(2) 0.4424(2) 0.5366(3) 0.0212(7) Uani d ? . 1.000 N1 0.2121(3) 0.3237(2) 0.3499(3) 0.0260(10) Uani d ? . 1.000 N2 0.3891(3) 0.6190(2) 0.5331(3) 0.0199(9) Uani d ? . 1.000 C1 0.3454(5) 0.4580(4) 0.2423(4) 0.037(2) Uani d ? . 1.000 C2 0.3974(5) 0.5177(3) 0.3062(4) 0.034(2) Uani d ? . 1.000 C3 0.4826(4) 0.4759(3) 0.3510(4) 0.038(2) Uani d ? . 1.000 C4 0.4887(5) 0.3879(3) 0.3136(4) 0.035(2) Uani d ? . 1.000 C5 0.4072(5) 0.3766(3) 0.2480(4) 0.037(2) Uani d ? . 1.000 C6 0.2429(5) 0.5645(3) 0.7022(3) 0.0340(10) Uani d ? . 1.000 C7 0.1593(5) 0.5077(3) 0.6673(4) 0.036(2) Uani d ? . 1.000 C8 0.0841(5) 0.5635(4) 0.6209(4) 0.039(2) Uani d ? . 1.000 C9 0.1207(5) 0.6495(4) 0.6200(4) 0.040(2) Uani d ? . 1.000 C10 0.2196(5) 0.6521(3) 0.6736(4) 0.035(2) Uani d ? . 1.000 C11 0.1006(4) 0.4957(3) 0.3793(5) 0.0310(10) Uani d ? . 1.000 C12 0.4243(4) 0.4290(3) 0.5925(4) 0.0300(10) Uani d ? . 1.000 C13 0.3928(4) 0.2759(3) 0.4509(4) 0.030(2) Uani d ? . 1.000 C14 0.1887(5) 0.2616(3) 0.5845(4) 0.048(2) Uani d ? . 1.000 C15 0.3948(6) 0.1593(4) 0.6283(4) 0.052(2) Uani d ? . 1.000 C16 0.2570(5) 0.1089(3) 0.4577(4) 0.047(2) Uani d ? . 1.000 C17 0.2087(4) 0.6736(3) 0.4338(4) 0.0240(10) Uani d ? . 1.000 C18 0.4039(4) 0.7742(3) 0.3597(4) 0.036(2) Uani d ? . 1.000 C19 0.1826(5) 0.8568(3) 0.3523(4) 0.042(2) Uani d ? . 1.000 C20 0.2971(5) 0.8400(3) 0.5398(5) 0.051(2) Uani d ? . 1.000 H1 0.2819 0.4694 0.2028 0.044 Uiso c ? . 1.000 H2 0.3757 0.5788 0.3167 0.040 Uiso c ? . 1.000 H3 0.5302 0.5014 0.3992 0.045 Uiso c ? . 1.000 H4 0.5420 0.3434 0.3318 0.042 Uiso c ? . 1.000 H5 0.3931 0.3231 0.2115 0.044 Uiso c ? . 1.000 H6 0.3057 0.5460 0.7393 0.041 Uiso c ? . 1.000 H7 0.1549 0.4439 0.6740 0.043 Uiso c ? . 1.000 H8 0.0156 0.5439 0.5932 0.046 Uiso c ? . 1.000 H9 0.0856 0.6993 0.5886 0.048 Uiso c ? . 1.000 H10 0.2628 0.7044 0.6878 0.042 Uiso c ? . 1.000 H11 0.1118 0.5148 0.3136 0.037 Uiso c ? . 1.000 H12 0.0551 0.5385 0.4122 0.037 Uiso c ? . 1.000 H13 0.0649 0.4383 0.3795 0.037 Uiso c ? . 1.000 H14 0.4894 0.4395 0.5546 0.036 Uiso c ? . 1.000 H15 0.4248 0.3685 0.6159 0.036 Uiso c ? . 1.000 H16 0.4230 0.4696 0.6463 0.036 Uiso c ? . 1.000 H17 0.4549 0.2956 0.4884 0.036 Uiso c ? . 1.000 H18 0.4182 0.2397 0.3980 0.036 Uiso c ? . 1.000 H19 0.2141 0.3109 0.6230 0.058 Uiso c ? . 1.000 H20 0.1494 0.2200 0.6248 0.058 Uiso c ? . 1.000 H21 0.1405 0.2833 0.5347 0.058 Uiso c ? . 1.000 H22 0.4568 0.1281 0.6015 0.062 Uiso c ? . 1.000 H23 0.3516 0.1188 0.6666 0.062 Uiso c ? . 1.000 H24 0.4203 0.2077 0.6680 0.062 Uiso c ? . 1.000 H25 0.2207 0.1305 0.4004 0.057 Uiso c ? . 1.000 H26 0.2056 0.0751 0.4957 0.057 Uiso c ? . 1.000 H27 0.3177 0.0712 0.4394 0.057 Uiso c ? . 1.000 H28 0.1320 0.6845 0.4463 0.028 Uiso c ? . 1.000 H29 0.2168 0.6467 0.3712 0.028 Uiso c ? . 1.000 H30 0.3923 0.7456 0.2984 0.044 Uiso c ? . 1.000 H31 0.4544 0.7392 0.3976 0.044 Uiso c ? . 1.000 H32 0.4343 0.8329 0.3495 0.044 Uiso c ? . 1.000 H33 0.2159 0.9149 0.3463 0.051 Uiso c ? . 1.000 H34 0.1122 0.8624 0.3836 0.051 Uiso c ? . 1.000 H35 0.1724 0.8314 0.2890 0.051 Uiso c ? . 1.000 H36 0.3284 0.8980 0.5282 0.061 Uiso c ? . 1.000 H37 0.3471 0.8049 0.5777 0.061 Uiso c ? . 1.000 H38 0.2285 0.8465 0.5739 0.061 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 0.0210(2) 0.01460(10) 0.0211(2) -0.0004(2) 0.0012(3) -0.0019(2) Mo2 0.0212(2) 0.01550(10) 0.0196(2) 0.0020(2) -0.0024(3) -0.0028(2) Si1 0.0311(8) 0.0217(6) 0.0280(9) -0.0033(6) -0.0045(9) 0.0016(7) Si2 0.0268(9) 0.0188(6) 0.0330(9) 0.0010(6) -0.0018(7) 0.0004(6) O1 0.034(2) 0.037(2) 0.039(3) -0.012(2) -0.003(2) -0.019(2) O2 0.024(2) 0.039(2) 0.048(3) -0.012(2) -0.015(2) 0.012(2) O3 0.018(2) 0.021(2) 0.028(2) 0.0030(10) -0.006(2) -0.0060(10) O4 0.024(2) 0.0200(10) 0.020(2) 0.0060(10) -0.008(2) -0.006(2) N1 0.022(2) 0.018(2) 0.037(3) -0.005(2) 0.004(2) -0.006(2) N2 0.020(2) 0.028(2) 0.012(2) 0.0010(10) -0.007(2) 0.003(2) C1 0.045(4) 0.045(3) 0.021(3) -0.006(2) 0.005(3) 0.011(2) C2 0.041(3) 0.020(2) 0.041(4) -0.007(2) 0.023(3) 0.006(2) C3 0.030(3) 0.035(3) 0.049(4) -0.017(2) 0.008(3) -0.004(2) C4 0.033(3) 0.028(2) 0.046(4) 0.000(3) 0.025(2) 0.014(2) C5 0.047(4) 0.034(3) 0.029(3) -0.010(2) 0.034(2) -0.008(2) C6 0.049(3) 0.036(2) 0.018(2) 0.008(3) 0.014(3) -0.007(2) C7 0.050(4) 0.038(3) 0.019(3) -0.007(2) 0.021(3) 0.008(2) C8 0.036(4) 0.050(3) 0.030(4) -0.004(3) 0.017(3) -0.005(3) C9 0.047(4) 0.039(3) 0.034(4) 0.027(3) 0.011(3) -0.008(3) C10 0.053(4) 0.034(2) 0.018(3) -0.005(3) 0.012(3) -0.016(2) C11 0.022(3) 0.030(2) 0.042(4) 0.002(2) -0.016(3) -0.010(3) C12 0.030(3) 0.028(2) 0.031(3) 0.007(3) -0.007(2) 0.006(3) C13 0.036(3) 0.013(2) 0.040(4) 0.008(2) 0.002(3) 0.005(2) C14 0.032(3) 0.046(3) 0.066(5) 0.005(3) 0.013(3) -0.012(3) C15 0.062(5) 0.048(4) 0.044(4) -0.002(3) -0.026(3) 0.019(3) C16 0.061(4) 0.022(2) 0.059(4) -0.016(3) -0.003(4) 0.001(2) C17 0.028(3) 0.017(2) 0.025(3) 0.004(2) -0.010(2) 0.002(2) C18 0.028(3) 0.037(3) 0.045(4) -0.005(3) 0.001(2) -0.001(3) C19 0.030(3) 0.026(2) 0.071(5) 0.005(2) -0.003(3) 0.022(2) C20 0.082(5) 0.029(2) 0.041(3) -0.018(3) 0.002(5) -0.015(3) 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 O3 . . 2.093(3) yes Mo1 O4 . . 2.216(4) yes Mo1 N1 . . 1.769(4) yes Mo1 C1 . . 2.315(6) no Mo1 C2 . . 2.428(5) no Mo1 C3 . . 2.465(6) no Mo1 C4 . . 2.393(6) no Mo1 C5 . . 2.307(5) no Mo1 C13 . . 2.227(5) yes Mo2 O3 . . 2.144(3) yes Mo2 O4 . . 2.160(3) yes Mo2 N2 . . 1.776(4) yes Mo2 C6 . . 2.332(5) no Mo2 C7 . . 2.404(5) no Mo2 C8 . . 2.462(6) no Mo2 C9 . . 2.390(6) no Mo2 C10 . . 2.337(5) no Mo2 C17 . . 2.237(5) yes Si1 C13 . . 1.865(6) no Si1 C14 . . 1.890(6) no Si1 C15 . . 1.897(7) no Si1 C16 . . 1.880(5) no Si2 C17 . . 1.860(5) no Si2 C18 . . 1.874(6) no Si2 C19 . . 1.866(6) no Si2 C20 . . 1.872(7) no O1 N1 . . 1.216(5) yes O2 N2 . . 1.201(4) yes O3 C11 . . 1.393(6) no O4 C12 . . 1.394(6) no C1 C2 . . 1.435(8) no C1 C5 . . 1.459(8) no C1 H1 . . 0.98 no C2 C3 . . 1.385(8) no C2 H2 . . 0.98 no C3 C4 . . 1.444(8) no C3 H3 . . 0.98 no C4 C5 . . 1.380(9) no C4 H4 . . 0.98 no C5 H5 . . 0.98 no C6 C7 . . 1.436(9) no C6 C10 . . 1.425(7) no C6 H6 . . 0.98 no C7 C8 . . 1.421(9) no C7 H7 . . 0.98 no C8 C9 . . 1.388(8) no C8 H8 . . 0.98 no C9 C10 . . 1.441(9) no C9 H9 . . 0.98 no C10 H10 . . 0.98 no C11 H11 . . 0.98 no C11 H12 . . 0.98 no C11 H13 . . 0.98 no C12 H14 . . 0.98 no C12 H15 . . 0.98 no C12 H16 . . 0.98 no C13 H17 . . 0.98 no C13 H18 . . 0.98 no C14 H19 . . 0.98 no C14 H20 . . 0.98 no C14 H21 . . 0.98 no C15 H22 . . 0.98 no C15 H23 . . 0.98 no C15 H24 . . 0.98 no C16 H25 . . 0.98 no C16 H26 . . 0.98 no C16 H27 . . 0.98 no C17 H28 . . 0.98 no C17 H29 . . 0.98 no C18 H30 . . 0.98 no C18 H31 . . 0.98 no C18 H32 . . 0.98 no C19 H33 . . 0.98 no C19 H34 . . 0.98 no C19 H35 . . 0.98 no C20 H36 . . 0.98 no C20 H37 . . 0.98 no C20 H38 . . 0.98 no