#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003218.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_2003218 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 274 _journal_page_last 277 _publ_section_title ; Hexaethyl (3,5-Di-tert-butyl-4-hydroxyphenyl)methanetrisphosphonate at 173 K ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Matthias Ramm' 'Burkhard Costisella' 'Hans Gross' _chemical_formula_moiety 'C27 H51 O10 P3' _chemical_formula_sum 'C27 H51 O10 P3' _chemical_formula_weight 628.52 loop_ _symmetry_equiv_pos_as_xyz 'X,Y,Z' '-X,1/2+Y,1/2-Z' '-X,-Y,-Z' 'X,1/2-Y,1/2+Z' _cell_length_a 17.383(3) _cell_length_b 9.538(1) _cell_length_c 20.056(3) _cell_angle_alpha 90 _cell_angle_beta 102.60(1) _cell_angle_gamma 90 _cell_volume 3245.2(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.287 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 36 _cell_measurement_theta_max 40 _exptl_absorpt_coefficient_mu 2.12 _cell_measurement_temperature 173 _exptl_crystal_description prism _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.23 _exptl_crystal_colour colourless _atom_type_scat_dispersion_real ? _atom_type_scat_dispersion_imag ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P1 0.17149(3) 0.44389(6) 0.49817(3) 0.0136(1) P2 0.28545(3) 0.67443(6) 0.48795(3) 0.0145(1) P3 0.34802(3) 0.40112(6) 0.55606(3) 0.0164(1) O1 0.21986(9) 0.7929(2) 0.78729(8) 0.0262(4) O2 0.15128(8) 0.3546(2) 0.55768(7) 0.0190(4) O3 0.19012(9) 0.3273(2) 0.44867(7) 0.0179(4) O4 0.11155(8) 0.5456(2) 0.46537(7) 0.0175(4) O5 0.28512(9) 0.6286(2) 0.41804(7) 0.0205(4) O6 0.22661(9) 0.7947(2) 0.49486(8) 0.0205(4) O7 0.36751(9) 0.7334(2) 0.52500(8) 0.0226(4) O8 0.42251(9) 0.4552(2) 0.59640(8) 0.0233(4) O9 0.31481(9) 0.2673(2) 0.58579(8) 0.0232(4) O10 0.35323(8) 0.3468(2) 0.48339(7) 0.0186(4) C1 0.2652(1) 0.5296(2) 0.5426(1) 0.0136(5) C2 0.2546(1) 0.5977(2) 0.6109(1) 0.0138(5) C3 0.1814(1) 0.6476(2) 0.6174(1) 0.0154(5) C4 0.1700(1) 0.7119(2) 0.6767(1) 0.0145(5) C5 0.2356(1) 0.7287(2) 0.7314(1) 0.0166(5) C6 0.3107(1) 0.6816(2) 0.7262(1) 0.0162(6) C7 0.3180(1) 0.6177(3) 0.6659(1) 0.0181(6) C8 0.0872(1) 0.7639(2) 0.6815(1) 0.0180(6) C9 0.0259(1) 0.7321(3) 0.6161(1) 0.0215(6) C10 0.0879(2) 0.9238(3) 0.6911(1) 0.0302(7) C11 0.0594(1) 0.6912(3) 0.7402(1) 0.0280(7) C12 0.3842(1) 0.6979(3) 0.7850(1) 0.0222(6) C13 0.4002(1) 0.8533(3) 0.8027(1) 0.0297(7) C14 0.3730(1) 0.6135(3) 0.8474(1) 0.0284(7) C15 0.4588(1) 0.6395(4) 0.7655(1) 0.0392(8) C16 0.0711(1) 0.3212(3) 0.5619(1) 0.0250(7) C17 0.0683(2) 0.3108(3) 0.6354(1) 0.0315(7) C18 0.1862(1) 0.3530(3) 0.3765(1) 0.0225(6) C19 0.1920(2) 0.2134(3) 0.3432(1) 0.0306(7) C20 0.1653(2) 0.8456(3) 0.4378(1) 0.0307(7) C21 0.1214(2) 0.9566(3) 0.4658(2) 0.0486(9) C22 0.3805(2) 0.8530(3) 0.5708(1) 0.0293(7) C23 0.4009(2) 0.9778(3) 0.5336(2) 0.0486(9) C24 0.3076(2) 0.2612(3) 0.6568(1) 0.0289(7) C25 0.2865(2) 0.1157(3) 0.6711(2) 0.0483(9) C26 0.4220(1) 0.3822(3) 0.4553(1) 0.0222(6) C27 0.4136(2) 0.3099(3) 0.3888(1) 0.0321(7) H1O 0.254(2) 0.799(3) 0.818(1) 0.072(2) H3 0.137(1) 0.641(2) 0.578(1) 0.022(1) H7 0.365(1) 0.592(3) 0.659(1) 0.041(1) H91 0.040(2) 0.777(3) 0.577(1) 0.059(1) H92 0.017(2) 0.624(3) 0.610(1) 0.083(2) H93 -0.023(2) 0.761(3) 0.623(1) 0.060(2) H101 0.036(2) 0.952(3) 0.693(1) 0.090(2) H102 0.121(2) 0.954(3) 0.732(1) 0.084(2) H103 0.101(2) 0.972(3) 0.651(1) 0.089(2) H111 0.060(2) 0.597(3) 0.736(1) 0.067(2) H112 0.007(2) 0.715(3) 0.740(1) 0.058(1) H113 0.092(2) 0.714(3) 0.784(1) 0.094(2) H131 0.356(2) 0.910(3) 0.816(1) 0.093(2) H132 0.412(2) 0.902(3) 0.764(1) 0.074(2) H133 0.446(2) 0.868(4) 0.839(2) 0.107(2) H141 0.370(2) 0.519(3) 0.837(1) 0.080(2) H142 0.324(1) 0.644(3) 0.861(1) 0.046(1) H143 0.418(2) 0.635(3) 0.882(1) 0.079(2) H151 0.468(2) 0.691(3) 0.728(1) 0.076(2) H152 0.503(2) 0.651(4) 0.807(2) 0.13(2) H153 0.455(2) 0.528(3) 0.754(1) 0.075(2) H161 0.042(2) 0.395(3) 0.543(2) 0.106(2) H162 0.055(2) 0.237(4) 0.532(2) 0.111(2) H171 0.086(2) 0.393(3) 0.661(2) 0.107(2) H172 0.014(2) 0.293(4) 0.637(2) 0.11(2) H173 0.101(2) 0.234(3) 0.659(2) 0.104(2) H181 0.138(1) 0.402(3) 0.362(1) 0.040(1) H182 0.227(1) 0.415(3) 0.371(1) 0.052(1) H191 0.236(2) 0.165(3) 0.365(1) 0.087(2) H192 0.148(2) 0.156(3) 0.346(1) 0.079(2) H193 0.193(2) 0.218(3) 0.297(1) 0.081(2) H201 0.130(2) 0.768(4) 0.426(2) 0.13(2) H202 0.196(2) 0.885(3) 0.407(1) 0.077(2) H211 0.103(2) 0.911(4) 0.500(2) 0.17(3) H212 0.083(2) 0.990(4) 0.432(2) 0.16(2) H213 0.161(2) 1.045(4) 0.478(2) 0.12(2) H221 0.330(2) 0.872(3) 0.585(1) 0.064(2) H222 0.427(2) 0.821(4) 0.606(2) 0.13(2) H231 0.419(2) 1.053(4) 0.568(2) 0.17(3) H232 0.354(2) 1.004(4) 0.504(1) 0.112(2) H233 0.446(2) 0.957(4) 0.517(2) 0.16(2) H241 0.269(2) 0.323(3) 0.660(1) 0.071(2) H242 0.358(2) 0.291(3) 0.684(2) 0.102(2) H251 0.244(2) 0.081(3) 0.640(1) 0.092(2) H252 0.277(2) 0.115(3) 0.712(1) 0.083(2) H253 0.331(2) 0.044(4) 0.669(2) 0.16(2) H261 0.471(1) 0.352(3) 0.485(1) 0.059(1) H262 0.426(1) 0.480(3) 0.448(1) 0.061(1) H271 0.412(2) 0.203(3) 0.394(1) 0.071(2) H272 0.362(2) 0.332(4) 0.355(2) 0.12(2) H273 0.456(2) 0.335(3) 0.366(1) 0.057(1) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 P1 0.0119(2) -0.0003(2) 0.0025(2) 0.0185(2) 0.0004(2) 0.0105(2) P2 0.0144(2) -0.0003(2) 0.0039(2) 0.0177(2) -0.0003(2) 0.0119(2) P3 0.0135(2) 0.0005(2) 0.0037(2) 0.0227(2) 0.0051(2) 0.0134(2) O1 0.0169(7) -0.0124(7) 0.0008(6) 0.0445(9) 0.0058(7) 0.0160(7) O2 0.0126(6) 0.0044(6) 0.0038(6) 0.0261(8) -0.0003(6) 0.0185(7) O3 0.0193(7) -0.0021(6) 0.0030(6) 0.0201(7) 0.0002(6) 0.0140(7) O4 0.0140(6) -0.0004(6) 0.0012(6) 0.0217(7) 0.0033(6) 0.0160(7) O5 0.0260(7) -0.0001(6) 0.0077(6) 0.0216(8) -0.0032(6) 0.0154(7) O6 0.0215(7) 0.0015(6) 0.0034(6) 0.0208(7) 0.0053(6) 0.0188(7) O7 0.0161(7) -0.0032(7) 0.0030(6) 0.0230(8) -0.0039(6) 0.0280(8) O8 0.0129(7) -0.0043(7) 0.0007(6) 0.0375(9) 0.0066(7) 0.0183(7) O9 0.0265(8) 0.0072(7) 0.0092(6) 0.0243(8) 0.0078(7) 0.0206(7) O10 0.0169(6) -0.0026(6) 0.0090(5) 0.0233(7) -0.0003(6) 0.0179(7) C1 0.0129(9) -0.0004(8) 0.0026(7) 0.018(1) -0.0006(8) 0.0096(9) C2 0.0139(9) -0.0013(8) 0.0036(7) 0.017(9) 0.0000(8) 0.0107(9) C3 0.0139(9) 0.0006(8) 0.0020(8) 0.018(1) -0.0005(8) 0.0138(9) C4 0.0149(9) 0.0000(8) 0.0054(7) 0.0154(9) 0.0028(8) 0.0143(9) C5 0.0187(9) -0.0017(8) 0.0062(8) 0.020(1) 0.0014(8) 0.0129(9) C6 0.0122(9) 0.0009(9) 0.0026(8) 0.024(1) -0.0008(8) 0.0124(9) C7 0.0122(9) -0.0005(9) 0.0043(8) 0.026(1) 0.0013(9) 0.016(1) C8 0.0128(9) -0.0046(9) 0.0038(8) 0.024(1) 0.0010(8) 0.017(1) C9 0.0121(9) -0.004(1) 0.0033(8) 0.031(1) 0.0035(9) 0.022(1) C10 0.025(1) -0.012(1) 0.001(1) 0.026(1) 0.007(1) 0.036(1) C11 0.019(1) -0.001(1) 0.0090(8) 0.045(1) 0.002(1) 0.022(1) C12 0.0149(9) -0.005(1) 0.0002(8) 0.038(1) 0.001(1) 0.013(1) C13 0.024(1) -0.0049(1) 0.0001(9) 0.046(1) -0.013(1) 0.017(1) C14 0.029(1) 0.001(1) -0.0003(9) 0.037(1) 0.013(1) 0.017(1) C15 0.015(1) -0.014(1) -0.0014(9) 0.083(2) 0.009(1) 0.017(1) C16 0.018(1) 0.004(1) 0.0048(8) 0.034(1) -0.008(9) 0.023(1) C17 0.031(1) 0.008(1) 0.0158(9) 0.038(1) 0.000(1) 0.030(1) C18 0.026(1) -0.0024(9) 0.0054(8) 0.029(1) -0.003(1) 0.013(1) C19 0.035(1) -0.013(1) 0.0123(9) 0.037(1) -0.007(1) 0.023(1) C20 0.028(1) 0.011(1) -0.001(1) 0.027(1) 0.005(1) 0.033(1) C21 0.048(1) 0.028(1) 0.028(1) 0.050(2) 0.029(1) 0.055(2) C22 0.030(1) -0.008(1) 0.003(1) 0.030(1) -0.007(1) 0.026(1) C23 0.066(2) -0.015(1) 0.031(1) 0.032(1) -0.017(1) 0.055(2) C24 0.032(1) 0.009(1) 0.0099(9) 0.038(1) 0.011(1) 0.018(1) C25 0.080(2) 0.011(1) 0.036(1) 0.033(1) 0.008(2) 0.042(1) C26 0.0174(9) -0.002(1) 0.0121(8) 0.028(1) -0.001(9) 0.025(1) C27 0.035(1) -0.010(1) 0.0237(9) 0.034(1) -0.006(1) 0.034(1)