#------------------------------------------------------------------------------ #$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009081.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_2009081 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1660 _journal_page_last 1662 _publ_section_title ; Trimethylgermylethyl p-nitrobenzoate ; loop_ _publ_author_name 'White, Jonathan M.' _chemical_formula_sum 'C12 H17 Ge N O4' _chemical_formula_iupac '[Ge (C1 H3)3 (C9 H8 N1 O4)]' _chemical_formula_weight 311.88 _chemical_melting_point .59E-58 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.670(2) _cell_length_b 7.3680(10) _cell_length_c 29.704(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.920(10) _cell_angle_gamma 90.00 _cell_volume 2752.7(7) _cell_formula_units_Z 8 _cell_measurement_temperature 130.00(10) _exptl_crystal_density_diffrn 1.505 _diffrn_ambient_temperature 130.0(10) _refine_ls_R_factor_obs .030 _refine_ls_wR_factor_obs .081 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 Ge1 .81265(2) .03548(4) .193899(9) .01970(14) Uani d . 1 . Ge O1 .67197(14) .0048(2) .09913(6) .0232(4) Uani d . 1 . O O2 .55545(13) -.1626(2) .05348(6) .0270(4) Uani d . 1 . O O3 .8539(2) .0172(3) -.12158(6) .0320(5) Uani d . 1 . O O4 .97205(14) .1528(3) -.07471(6) .0321(4) Uani d . 1 . O N1 .8871(2) .0718(3) -.08360(7) .0232(5) Uani d . 1 . N C1 .6583(2) .0622(4) .17784(9) .0243(5) Uani d . 1 . C H1A .642(2) .184(4) .1735(8) .019(6) Uiso d . 1 . H H1B .622(2) .027(4) .2041(10) .025(7) Uiso d . 1 . H C2 .6104(2) -.0394(4) .13627(9) .0241(6) Uani d . 1 . C H2A .543(2) -.004(4) .1267(9) .016(6) Uiso d . 1 . H H2B .613(2) -.156(5) .1412(9) .026(7) Uiso d . 1 . H C3 .8413(3) .0482(4) .25968(10) .0324(6) Uani d . 1 . C H3A .909(3) .020(5) .2688(13) .048(10) Uiso d . 1 . H H3B .798(4) -.049(6) .2739(16) .083(15) Uiso d . 1 . H H3C .829(3) .160(6) .2696(13) .064(12) Uiso d . 1 . H C4 .8857(2) .2337(4) .16774(11) .0335(6) Uani d . 1 . C H4A .881(3) .230(6) .1382(16) .073(13) Uiso d . 1 . H H4B .943(4) .260(7) .1850(16) .092(16) Uiso d . 1 . H H4C .860(4) .347(8) .1726(15) .083(15) Uiso d . 1 . H C5 .8640(2) -.1941(4) .17262(11) .0345(6) Uani d . 1 . C H5A .814(3) -.285(6) .1741(14) .072(13) Uiso d . 1 . H H5B .929(4) -.219(6) .1876(14) .071(13) Uiso d . 1 . H H5C .884(3) -.189(6) .1423(14) .069(12) Uiso d . 1 . H C6 .6349(2) -.0694(3) .05909(8) .0201(5) Uani d . 1 . C C7 .7019(2) -.0266(3) .02267(9) .0194(5) Uani d . 1 . C C8 .8030(2) .0508(3) .03192(8) .0190(5) Uani d . 1 . C H8 .826(2) .078(4) .0596(10) .021(7) Uiso d . 1 . H C9 .8638(2) .0846(3) -.00253(8) .0199(5) Uani d . 1 . C H9 .929(2) .127(4) .0022(8) .014(6) Uiso d . 1 . H C10 .8222(2) .0407(3) -.04652(8) .0194(5) Uani d . 1 . C C11 .7216(2) -.0347(3) -.05688(9) .0223(5) Uani d . 1 . C H11 .697(2) -.064(4) -.0863(10) .024(7) Uiso d . 1 . H C12 .6621(2) -.0676(3) -.02202(9) .0210(5) Uani d . 1 . C H12 .596(2) -.116(4) -.0258(8) .018(6) 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 Ge1 .0184(2) .0183(2) .0225(2) -.00231(10) .00327(12) .00009(10) O1 .0181(8) .0248(9) .0265(9) -.0061(7) .0020(7) -.0015(7) O2 .0191(9) .0220(9) .0386(10) -.0049(7) -.0026(7) -.0026(8) O3 .0399(11) .0311(10) .0237(10) -.0022(9) -.0015(8) -.0035(7) O4 .0267(10) .0365(11) .0325(10) -.0069(8) .0014(8) .0004(8) N1 .0260(11) .0165(10) .0261(11) .0025(9) -.0015(9) .0013(8) C1 .0226(13) .0217(14) .0297(13) -.0007(10) .0071(10) -.0008(10) C2 .0176(13) .0240(15) .0312(14) -.0052(10) .0045(10) .0020(10) C3 .032(2) .037(2) .0282(14) .0024(13) .0026(12) -.0002(12) C4 .0283(15) .033(2) .039(2) -.0083(13) .0032(12) .0077(13) C5 .0286(15) .032(2) .043(2) .0028(13) .0064(13) -.0076(13) C6 .0153(11) .0131(11) .0302(13) .0025(9) -.0037(9) -.0002(9) C7 .0172(12) .0098(11) .0296(13) .0035(9) -.0040(10) -.0014(9) C8 .0174(12) .0143(12) .0235(13) .0015(9) -.0049(10) -.0021(9) C9 .0160(12) .0144(11) .0276(12) -.0002(9) -.0043(9) -.0021(9) C10 .0218(12) .0115(11) .0243(12) .0045(9) -.0002(10) -.0005(8) C11 .0229(13) .0132(12) .0280(13) .0016(9) -.0079(11) -.0031(9) C12 .0172(12) .0130(11) .0309(13) .0000(9) -.0056(10) -.0004(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 Ge1 C4 . 1.941(3) y Ge1 C5 . 1.945(3) y Ge1 C3 . 1.946(3) y Ge1 C1 . 1.966(3) y O1 C6 . 1.341(3) ? O1 C2 . 1.463(3) y O2 C6 . 1.214(3) ? O3 N1 . 1.224(3) ? O4 N1 . 1.231(3) ? N1 C10 . 1.470(3) ? C1 C2 . 1.508(4) y C1 H1A . .93(3) ? C1 H1B . .99(3) ? C2 H2A . .91(3) ? C2 H2B . .87(3) ? C3 H3A . .89(4) ? C3 H3B . 1.02(5) ? C3 H3C . .89(4) ? C4 H4A . .87(4) ? C4 H4B . .86(5) ? C4 H4C . .91(5) ? C5 H5A . .92(5) ? C5 H5B . .90(4) ? C5 H5C . .96(4) ? C6 C7 . 1.487(4) ? C7 C12 . 1.395(4) ? C7 C8 . 1.399(3) ? C8 C9 . 1.376(4) ? C8 H8 . .86(3) ? C9 C10 . 1.387(3) ? C9 H9 . .88(3) ? C10 C11 . 1.390(4) ? C11 C12 . 1.374(4) ? C11 H11 . .92(3) ? C12 H12 . .91(3) ?