data_2010538 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 48 _journal_page_last 49 _publ_section_title ; Bis(\h^5^-isopropyl-tetramethylcyclopentadienyl) (tetrahydroborato-\k^3^H,H',H'')(tetrahydrofuran-O)-samarium(III): a lanthanidocene complex with a tridentate tetrahydroborato ligand ; loop_ _publ_author_name 'Schumann, Herbert' 'Keitsch, Markus R.' 'M\"uhle, Stefan H.' _chemical_formula_moiety 'C28 H50 B O Sm' _chemical_formula_sum 'C28 H50 B O Sm' _chemical_formula_iupac '[Sm (C12 H19)2 (C4 H8 O)(BH4)]' _chemical_formula_weight 563.84 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.98750(10) _cell_length_b 15.43630(10) _cell_length_c 20.0845(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2786.40(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.344 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sm .591176(14) .490793(7) .119379(6) .01580(3) Uani d . 1 . . Sm O .7497(2) .40702(13) .19651(10) .0244(5) Uani d . 1 . . O B .3770(4) .3769(2) .13404(19) .0247(8) Uani d . 1 . . B H1 .342(3) .4437(19) .1101(16) .034(9) Uiso d . 1 . . H H2 .412(5) .4003(18) .1849(17) .034(9) Uiso d . 1 . . H H3 .478(4) .3440(19) .1125(18) .038(9) Uiso d . 1 . . H H4 .291(6) .335(3) .137(3) .101(18) Uiso d . 1 . . H C11 .6543(3) .53055(19) -.01194(14) .0227(6) Uani d . 1 . . C C12 .7956(3) .5288(2) .02030(14) .0257(7) Uani d . 1 . . C C13 .8261(4) .4425(2) .03805(15) .0251(7) Uani d . 1 . . C C14 .7053(4) .3896(2) .01766(14) .0232(6) Uani d . 1 . . C C15 .5986(4) .44439(17) -.01278(13) .0210(6) Uani d . 1 . . C C16 .5928(6) .6075(2) -.04966(18) .0372(8) Uani d . 1 . . C H16A .654(5) .659(3) -.043(2) .059(13) Uiso d . 1 . . H H16B .499(5) .629(3) -.036(2) .058(15) Uiso d . 1 . . H H16C .580(5) .592(2) -.0946(18) .043(10) Uiso d . 1 . . H C17 .9048(5) .6019(3) .0258(2) .0417(9) Uani d . 1 . . C H17A .868(5) .652(3) -.001(2) .063(14) Uiso d . 1 . . H H17B .987(5) .584(3) -.006(2) .060(14) Uiso d . 1 . . H H17C .930(5) .615(2) .0656(19) .035(10) Uiso d . 1 . . H C18 .9746(4) .4090(3) .0633(2) .0422(10) Uani d . 1 . . C H18A .969(5) .357(3) .094(2) .056(13) Uiso d . 1 . . H H18B 1.017(5) .454(3) .090(2) .059(13) Uiso d . 1 . . H H18C 1.040(4) .392(2) .0251(18) .038(10) Uiso d . 1 . . H C19 .7016(6) .2922(2) .0189(2) .0374(9) Uani d . 1 . . C H19A .745(4) .266(3) -.021(2) .052(12) Uiso d . 1 . . H H19B .617(6) .269(3) .024(2) .054(15) Uiso d . 1 . . H H19C .752(5) .266(3) .054(2) .075(16) Uiso d . 1 . . H C110 .4592(4) .4090(2) -.04769(16) .0277(7) Uani d . 1 . . C H110 .425(4) .3602(19) -.0225(15) .032(9) Uiso d . 1 . . H C111 .5002(5) .3768(3) -.1174(2) .0406(8) Uani d . 1 . . C H11A .574(5) .337(2) -.119(2) .065(13) Uiso d . 1 . . H H11B .527(4) .423(2) -.1457(17) .030(9) Uiso d . 1 . . H H11C .421(5) .346(2) -.1397(19) .052(11) Uiso d . 1 . . H C112 .3261(4) .4691(3) -.0512(2) .0453(10) Uani d . 1 . . C H11D .228(5) .439(3) -.072(2) .058(13) Uiso d . 1 . . H H11E .343(4) .510(2) -.0836(17) .037(10) Uiso d . 1 . . H H11F .302(4) .494(3) -.0086(18) .056(11) Uiso d . 1 . . H C21 .4053(4) .58623(16) .20227(15) .0238(6) Uani d . 1 . . C C22 .4185(4) .63409(16) .14162(16) .0271(7) Uani d . 1 . . C C23 .5665(4) .66731(17) .13802(15) .0266(7) Uani d . 1 . . C C24 .6446(3) .63818(18) .19452(15) .0230(6) Uani d . 1 . . C C25 .5457(3) .58816(18) .23519(15) .0200(6) Uani d . 1 . . C C26 .2602(4) .5500(3) .2278(2) .0374(9) Uani d . 1 . . C H26A .203(7) .567(3) .202(3) .09(2) Uiso d . 1 . . H H26B .233(6) .581(3) .267(2) .076(16) Uiso d . 1 . . H H26C .259(5) .497(3) .2415(19) .063(14) Uiso d . 1 . . H C27 .2953(5) .6537(3) .0935(2) .0406(10) Uani d . 1 . . C H27A .234(5) .614(3) .090(2) .052(14) Uiso d . 1 . . H H27B .325(5) .672(3) .050(2) .069(15) Uiso d . 1 . . H H27C .225(5) .684(3) .121(3) .082(16) Uiso d . 1 . . H C28 .6172(6) .7387(2) .0921(2) .0415(10) Uani d . 1 . . C H28A .564(5) .737(2) .053(2) .054(12) Uiso d . 1 . . H H28B .727(5) .740(3) .085(2) .052(13) Uiso d . 1 . . H H28C .609(5) .792(2) .108(2) .064(12) Uiso d . 1 . . H C29 .7973(4) .6700(3) .2148(2) .0329(8) Uani d . 1 . . C H29A .852(7) .636(3) .233(3) .10(2) Uiso d . 1 . . H H29B .786(5) .720(3) .243(2) .047(12) Uiso d . 1 . . H H29C .848(6) .684(3) .177(2) .074(16) Uiso d . 1 . . H C210 .5832(4) .56107(18) .30613(15) .0243(6) Uani d . 1 . . C H210 .682(4) .5578(18) .3090(15) .018(8) Uiso d . 1 . . H C211 .5321(5) .6316(2) .35498(19) .0372(9) Uani d . 1 . . C H21A .557(5) .616(2) .4032(19) .049(11) Uiso d . 1 . . H H21B .409(5) .639(2) .3547(19) .057(11) Uiso d . 1 . . H H21C .578(5) .685(2) .3397(18) .052(11) Uiso d . 1 . . H C212 .5265(5) .4727(2) .32877(18) .0363(8) Uani d . 1 . . C H21D .565(4) .455(2) .374(2) .054(10) Uiso d . 1 . . H H21E .540(4) .427(2) .2991(17) .026(10) Uiso d . 1 . . H H21F .426(5) .470(2) .3389(16) .047(11) Uiso d . 1 . . H C31 .8839(4) .4385(2) .22942(18) .0284(7) Uani d . 1 . . C H31A .852(5) .470(3) .270(2) .067(14) Uiso d . 1 . . H H31B .932(4) .472(2) .1979(16) .035(9) Uiso d . 1 . . H C32 .9720(4) .3586(2) .24839(19) .0334(8) Uani d . 1 . . C H32A 1.029(4) .367(2) .2819(16) .028(10) Uiso d . 1 . . H H32B 1.028(4) .338(2) .2108(17) .035(10) Uiso d . 1 . . H C33 .8492(4) .2950(2) .26392(19) .0349(8) Uani d . 1 . . C H33A .808(4) .308(2) .3067(19) .037(10) Uiso d . 1 . . H H33B .874(4) .2402(19) .2640(15) .023(8) Uiso d . 1 . . H C34 .7322(5) .3146(2) .21113(19) .0312(8) Uani d . 1 . . C H34A .754(4) .280(2) .1682(18) .038(10) Uiso d . 1 . . H H34B .636(4) .308(2) .2258(17) .034(10) Uiso d . 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 Sm .01475(5) .01518(5) .01746(5) -.00060(5) -.00117(6) .00073(5) O .0221(13) .0245(11) .0267(11) .0029(8) -.0035(9) .0016(8) B .022(2) .0224(15) .029(2) -.0036(12) .0038(14) .0001(13) C11 .0214(15) .0280(16) .0187(14) -.0030(11) -.0002(11) .0034(11) C12 .0209(15) .0374(18) .0188(14) -.0108(12) .0000(12) -.0017(12) C13 .0179(16) .0429(19) .0146(15) .0020(13) .0025(12) .0020(13) C14 .0239(16) .0294(16) .0165(14) .0023(13) .0042(12) -.0027(12) C15 .0182(14) .0297(14) .0150(13) -.0050(14) .0004(14) .0002(10) C16 .052(2) .0314(17) .0278(18) -.004(2) -.007(2) .0088(13) C17 .037(2) .057(2) .032(2) -.026(2) .004(2) -.0055(17) C18 .0240(19) .070(3) .033(2) .0154(18) .0012(17) -.003(2) C19 .053(3) .0265(19) .032(2) .0104(18) .0038(19) -.0052(15) C110 .0255(16) .0382(18) .0193(16) -.0123(13) -.0033(12) -.0003(13) C111 .047(2) .052(2) .0220(17) -.0113(18) -.0034(19) -.0060(19) C112 .0272(18) .074(3) .035(2) -.0030(18) -.0084(16) -.006(2) C21 .0211(14) .0196(12) .0307(16) .0046(14) -.0039(16) -.0050(10) C22 .0269(17) .0206(12) .0338(17) .0071(14) -.0071(15) -.0049(11) C23 .0318(19) .0195(12) .0285(16) .0014(12) -.0019(13) -.0006(11) C24 .0257(16) .0187(14) .0245(16) -.0041(11) -.0049(12) -.0015(11) C25 .0213(15) .0161(13) .0228(15) .0001(11) -.0008(11) -.0029(11) C26 .0228(19) .041(2) .049(2) .0016(16) .0074(18) -.0070(19) C27 .032(2) .043(2) .047(3) .0139(18) -.0139(18) -.0080(19) C28 .063(3) .0235(16) .038(2) -.0033(18) -.007(2) .0090(14) C29 .030(2) .0315(19) .037(2) -.0140(15) -.0057(17) -.0012(16) C210 .0263(17) .0259(14) .0207(15) .0029(15) .0016(15) -.0015(10) C211 .055(3) .0327(18) .0242(17) .0027(16) .0036(17) -.0065(14) C212 .054(2) .0286(18) .0262(18) .0005(16) .0087(16) .0011(14) C31 .0194(18) .0285(15) .0372(19) .0017(12) -.0062(14) .0003(14) C32 .0295(18) .043(2) .0280(19) .0125(15) -.0066(16) .0005(15) C33 .043(2) .0289(18) .033(2) .0079(15) -.0087(16) .0084(15) C34 .034(2) .0233(16) .036(2) .0027(14) -.0053(17) -.0006(14) 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 Sm Cp1 . 2.4888(2) Y Sm Cp2 . 2.4910(2) Y Sm O . 2.470(2) Y Sm B . 2.624(3) Y Sm H1 . 2.36(3) Y Sm H2 . 2.51(3) Y Sm H3 . 2.49(3) Y B H1 . 1.18(3) Y B H2 . 1.13(3) Y B H3 . 1.13(3) Y B H4 . 1.01(5) Y Sm C22 . 2.739(3) N Sm C15 . 2.750(3) N Sm C23 . 2.759(3) N Sm C11 . 2.767(3) N Sm C14 . 2.769(3) N Sm C12 . 2.771(3) N Sm C13 . 2.771(3) N Sm C24 . 2.772(3) N Sm C21 . 2.781(3) N Sm C25 . 2.799(3) N O C31 . 1.459(4) N O C34 . 1.465(4) N C11 C15 . 1.421(4) N C11 C12 . 1.426(4) N C11 C16 . 1.513(4) N C12 C13 . 1.406(4) N C12 C17 . 1.499(5) N C13 C14 . 1.419(4) N C13 C18 . 1.518(5) N C14 C15 . 1.418(4) N C14 C19 . 1.503(5) N C15 C110 . 1.536(4) N C110 C112 . 1.515(5) N C110 C111 . 1.530(5) N C21 C25 . 1.425(5) N C21 C22 . 1.430(4) N C21 C26 . 1.508(5) N C22 C23 . 1.428(5) N C22 C27 . 1.501(5) N C23 C24 . 1.408(4) N C23 C28 . 1.508(5) N C24 C25 . 1.433(4) N C24 C29 . 1.514(5) N C25 C210 . 1.523(4) N C210 C212 . 1.526(4) N C210 C211 . 1.535(4) N C31 C32 . 1.514(5) N C32 C33 . 1.510(5) N C33 C34 . 1.524(5) N