#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011207.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_2011207 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1024 _journal_page_last 1025 _publ_section_title ; C-H...O interactions in diethyl 5,5',6,6'-tetramethylbiphenyl-2,2'-dicarboxylate at 193 K ; loop_ _publ_author_name 'Gerkin, Roger E.' _chemical_name_common ; diethyl 5, 6, 5',6'-tetramethylbiphenyl-2, 2'-dicarboxylate # ; _chemical_formula_moiety 'C22 H26 O4' _chemical_formula_sum 'C22 H26 O4' _chemical_formula_weight 354.45 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _cell_length_a 8.9719(2) _cell_length_b 10.7632(2) _cell_length_c 10.8399(2) _cell_angle_alpha 92.9965(10) _cell_angle_beta 90.1788(10) _cell_angle_gamma 113.3672(9) _cell_volume 959.28(3) _cell_formula_units_Z 2 _cell_measurement_temperature 193 _exptl_crystal_density_diffrn 1.227 _diffrn_ambient_temperature 193 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 O1 .79720(10) .61284(9) .39659(8) .0355(3) Uani d ? . 1.000 O2 .87546(13) .62151(12) .59323(9) .0563(4) Uani d ? . 1.000 O3 .74400(11) .50811(9) .88235(9) .0413(3) Uani d ? . 1.000 O4 .55019(11) .56939(10) .81172(9) .0487(3) Uani d ? . 1.000 C1 .67753(14) .78257(12) .65115(11) .0282(3) Uani d ? . 1.000 C2 .67073(14) .70307(12) .54234(10) .0272(3) Uani d ? . 1.000 C3 .54356(15) .67372(13) .45688(11) .0314(3) Uani d ? . 1.000 C4 .42528(15) .72337(13) .47810(12) .0354(4) Uani d ? . 1.000 C5 .42901(15) .80203(13) .58430(12) .0347(4) Uani d ? . 1.000 C6 .55532(15) .83135(13) .67192(11) .0324(4) Uani d ? . 1.000 C7 .79275(15) .64372(13) .51711(11) .0307(3) Uani d ? . 1.000 C8 .2972(2) .8542(2) .60402(17) .0491(5) Uani d ? . 1.000 C9 .5578(2) .9140(2) .78889(16) .0536(5) Uani d ? . 1.000 C10 .90212(18) .54402(16) .36057(13) .0373(4) Uani d ? . 1.000 C11 .8627(2) .4947(2) .22909(15) .0535(5) Uani d ? . 1.000 C12 .81781(14) .82272(12) .74310(10) .0285(3) Uani d ? . 1.000 C13 .82464(14) .73406(12) .83094(11) .0293(3) Uani d ? . 1.000 C14 .95694(15) .77237(13) .91210(11) .0338(4) Uani d ? . 1.000 C15 1.08113(16) .89923(14) .90838(12) .0370(4) Uani d ? . 1.000 C16 1.07725(15) .98923(13) .82362(12) .0344(4) Uani d ? . 1.000 C17 .94439(15) .95155(12) .73983(11) .0312(3) Uani d ? . 1.000 C18 .69047(15) .59783(13) .83866(11) .0321(4) Uani d ? . 1.000 C19 1.2160(2) 1.12663(17) .82153(17) .0476(5) Uani d ? . 1.000 C20 .9400(2) 1.05159(16) .64938(15) .0467(5) Uani d ? . 1.000 C21 .62088(19) .37402(14) .89885(16) .0460(4) Uani d ? . 1.000 C22 .7050(3) .28438(18) .9217(2) .0621(6) Uani d ? . 1.000 H3 .5380 .6176 .3814 .038 Uiso c C3 . 1.000 H4 .3369 .7026 .4168 .043 Uiso c C4 . 1.000 H8C .244(2) .8306(17) .6823(17) .072(6) Uiso d ? . 1.000 H8A .220(2) .8250(17) .5368(17) .072(5) Uiso d ? . 1.000 H8B .3437(19) .9535(18) .6122(14) .058(5) Uiso d ? . 1.000 H9B .447(3) .884(2) .8229(19) .103(7) Uiso d ? . 1.000 H9A .629(3) .919(2) .852(2) .109(8) Uiso d ? . 1.000 H9C .565(3) 1.007(3) .765(2) .122(9) Uiso d ? . 1.000 H10B 1.0119(19) .6040(14) .3742(13) .043(4) Uiso d ? . 1.000 H10A .8839(17) .4727(15) .4156(14) .047(4) Uiso d ? . 1.000 H11B .749(3) .428(2) .2254(18) .087(6) Uiso d ? . 1.000 H11C .886(2) .5759(19) .1766(18) .081(6) Uiso d ? . 1.000 H11A .932(2) .4466(16) .1984(14) .056(4) Uiso d ? . 1.000 H14 .9624 .7093 .9722 .041 Uiso c C14 . 1.000 H15 1.1735 .9258 .9669 .045 Uiso c C15 . 1.000 H19A 1.273(2) 1.1312(17) .7447(18) .074(6) Uiso d ? . 1.000 H19B 1.284(2) 1.1380(16) .8888(16) .065(5) Uiso d ? . 1.000 H19C 1.181(2) 1.2007(18) .8304(16) .071(6) Uiso d ? . 1.000 H20A .852(2) 1.0110(18) .5876(17) .076(5) Uiso d ? . 1.000 H20B 1.042(2) 1.0925(18) .6054(17) .080(6) Uiso d ? . 1.000 H20C .915(2) 1.122(2) .6891(19) .088(6) Uiso d ? . 1.000 H21B .5546(19) .3758(14) .9659(15) .050(4) Uiso d ? . 1.000 H21A .545(2) .3442(16) .8229(17) .070(5) Uiso d ? . 1.000 H22A .780(3) .319(2) .999(2) .096(7) Uiso d ? . 1.000 H22B .779(3) .280(2) .852(2) .112(8) Uiso d ? . 1.000 H22C .613(2) .1901(19) .9392(15) .070(5) Uiso d ? . 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 O1 .0397(5) .0438(6) .0308(5) .0252(4) .0022(4) -.0003(4) O2 .0649(7) .0871(9) .0408(6) .0586(7) -.0188(5) -.0199(5) O3 .0336(5) .0320(5) .0554(6) .0089(4) -.0046(4) .0111(4) O4 .0277(6) .0487(6) .0649(7) .0086(5) -.0042(5) .0169(5) C1 .0286(7) .0267(7) .0296(6) .0111(5) .0004(5) .0024(5) C2 .0267(7) .0258(7) .0298(6) .0109(5) .0012(5) .0032(5) C3 .0316(7) .0338(7) .0299(6) .0142(6) -.0004(5) .0019(5) C4 .0308(7) .0410(8) .0369(7) .0168(6) -.0048(5) .0041(6) C5 .0312(7) .0337(7) .0435(8) .0168(6) .0025(6) .0062(6) C6 .0340(7) .0302(7) .0363(7) .0165(6) .0020(6) .0006(6) C7 .0290(7) .0314(7) .0318(7) .0126(6) -.0022(5) -.0024(5) C8 .0433(9) .0576(12) .0586(11) .0338(8) -.0048(8) -.0037(9) C9 .0530(11) .0628(12) .0532(10) .0344(9) -.0035(8) -.0186(9) C10 .0339(8) .0422(9) .0412(8) .0218(7) .0021(6) -.0044(7) C11 .0561(11) .0720(12) .0445(9) .0395(10) .0029(8) -.0082(9) C12 .0281(7) .0309(7) .0286(6) .0144(6) .0015(5) -.0025(5) C13 .0274(7) .0313(7) .0298(6) .0125(6) .0006(5) -.0017(5) C14 .0333(7) .0383(8) .0306(7) .0155(6) -.0025(5) .0001(6) C15 .0311(7) .0408(8) .0358(7) .0119(6) -.0060(6) -.0069(6) C16 .0313(7) .0320(7) .0368(7) .0102(6) .0032(6) -.0068(6) C17 .0332(7) .0291(7) .0316(7) .0132(6) .0046(5) -.0015(5) C18 .0305(7) .0362(8) .0300(6) .0135(6) .0003(5) .0032(5) C19 .0383(9) .0375(9) .0554(10) .0036(7) -.0010(8) -.0047(7) C20 .0527(10) .0356(9) .0480(9) .0130(8) -.0011(8) .0066(7) C21 .0419(9) .0345(8) .0540(9) .0059(7) -.0017(8) .0121(7) C22 .0704(12) .0393(10) .0750(13) .0203(9) -.0045(11) .0025(9) 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 O1 C7 . . 1.3357(14) yes O1 C10 . . 1.4534(15) yes O2 C7 . . 1.2025(15) yes O3 C18 . . 1.3422(15) yes O3 C21 . . 1.4487(17) yes O4 C18 . . 1.2024(15) yes C1 C2 . . 1.4070(17) no C1 C6 . . 1.4051(17) no C1 C12 . . 1.5100(16) no C2 C3 . . 1.3917(17) no C2 C7 . . 1.4899(17) no C3 C4 . . 1.3795(18) no C3 H3 . . .98 no C4 C5 . . 1.3851(18) no C4 H4 . . .98 no C5 C6 . . 1.4015(18) no C5 C8 . . 1.5085(19) no C6 C9 . . 1.5051(19) no C8 H8C . . .970(19) no C8 H8A . . .951(18) no C8 H8B . . .979(17) no C9 H9B . . 1.00(2) no C9 H9A . . .92(3) no C9 H9C . . 1.03(3) no C10 C11 . . 1.485(2) no C10 H10B . . .945(15) no C10 H10A . . .959(16) no C11 H11B . . .98(2) no C11 H11C . . 1.02(2) no C11 H11A . . 1.002(17) no C12 C13 . . 1.4007(17) no C12 C17 . . 1.4035(17) no C13 C14 . . 1.3857(17) no C13 C18 . . 1.4897(18) no C14 C15 . . 1.3808(18) no C14 H14 . . .98 no C15 C16 . . 1.3797(19) no C15 H15 . . .98 no C16 C17 . . 1.4077(18) no C16 C19 . . 1.5102(19) no C17 C20 . . 1.5052(19) no C19 H19A . . .971(19) no C19 H19B . . .923(18) no C19 H19C . . .966(19) no C20 H20A . . .977(19) no C20 H20B . . .98(2) no C20 H20C . . .95(2) no C21 C22 . . 1.470(2) no C21 H21B . . .945(16) no C21 H21A . . 1.019(18) no C22 H22A . . 1.03(2) no C22 H22B . . 1.02(3) no C22 H22C . . 1.050(19) no _cod_database_code 2011207