#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007298.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_2007298 loop_ _publ_author_name 'Dobson, Allison J.' 'Gerkin, Roger E.' _publ_section_title ; Biphenyl-2-carboxylic Acid: a Layered Structure ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 795 _journal_page_last 798 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C13 H10 O2' _chemical_formula_sum 'C13 H10 O2' _chemical_formula_weight 198.22 _chemical_name_common 'biphenyl-2-carboxylic acid' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 99.784(11) _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 12.861(2) _cell_length_b 14.328(2) _cell_length_c 23.929(2) _cell_measurement_temperature 296 _cell_volume 4345.0(10) _diffrn_ambient_temperature 296 _exptl_crystal_density_diffrn 1.212 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value 60 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2007298 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' 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 O1A .1488(2) .7593(2) .18590(10) .0798(9) Uani ? ? O2A -.0090(2) .81580(10) .19260(9) .0678(7) Uani ? ? O1B .0582(2) .9872(2) .18020(10) .0785(8) Uani ? ? O2B .2224(2) .93310(10) .19542(9) .0655(7) Uani ? ? O1C .6499(2) .49850(10) .18170(10) .0776(9) Uani ? ? O2C .4926(2) .44000(10) .18868(9) .0713(8) Uani ? ? O1D .5609(2) .2700(2) .17400(10) .0801(9) Uani ? ? O2D .7251(2) .32400(10) .18907(9) .0672(7) Uani ? ? C1A -.0875(2) .6343(2) .13900(10) .0503(9) Uani ? ? C2A .0078(2) .6535(2) .17440(10) .0500(9) Uani ? ? C3A .0657(3) .5815(2) .20350(10) .0660(10) Uani ? ? C4A .0299(3) .4910(2) .1996(2) .0750(10) Uani ? ? C5A -.0644(3) .4712(2) .1648(2) .0760(10) Uani ? ? C6A -.1213(3) .5416(2) .1349(2) .0650(10) Uani ? ? C7A -.1524(3) .7069(2) .10490(10) .0517(10) Uani ? ? C8A -.1093(3) .7667(2) .06910(10) .0660(10) Uani ? ? C9A -.1739(4) .8301(3) .0365(2) .085(2) Uani ? ? C10A -.2794(4) .8352(3) .0382(2) .090(2) Uani ? ? C11A -.3226(3) .7761(3) .0734(2) .0790(10) Uani ? ? C12A -.2597(3) .7123(2) .1060(2) .0670(10) Uani ? ? C13A .0492(2) .7501(2) .18460(10) .0543(10) Uani ? ? C1B .2651(2) 1.1189(2) .14250(10) .0500(9) Uani ? ? C2B .1939(2) 1.0959(2) .17810(10) .0488(9) Uani ? ? C3B .1546(2) 1.1640(2) .21070(10) .0630(10) Uani ? ? C4B .1873(3) 1.2554(2) .2080(2) .0750(10) Uani ? ? C5B .2567(3) 1.2791(2) .1729(2) .0770(10) Uani ? ? C6B .2951(3) 1.2120(2) .14000(10) .0640(10) Uani ? ? C7B .3069(3) 1.0493(2) .10600(10) .0515(10) Uani ? ? C8B .2416(3) .9875(2) .07180(10) .0640(10) Uani ? ? C9B .2803(4) .9244(3) .0367(2) .084(2) Uani ? ? C10B .3869(5) .9217(3) .0362(2) .097(2) Uani ? ? C11B .4530(4) .9816(3) .0698(2) .090(2) Uani ? ? C12B .4140(3) 1.0455(3) .1042(2) .0690(10) Uani ? ? C13B .1587(2) .9980(2) .18520(10) .0508(10) Uani ? ? C1C .4114(2) .6226(2) .13860(10) .0515(9) Uani ? ? C2C .5075(2) .6037(2) .17400(10) .0492(9) Uani ? ? C3C .5633(3) .6736(2) .20580(10) .0590(10) Uani ? ? C4C .5238(3) .7636(2) .2031(2) .0720(10) Uani ? ? C5C .4297(3) .7828(2) .1695(2) .0730(10) Uani ? ? C6C .3744(3) .7139(2) .13690(10) .0660(10) Uani ? ? C7C .3499(3) .5512(2) .10210(10) .0580(10) Uani ? ? C8C .3953(4) .4973(3) .0652(2) .0870(10) Uani ? ? C9C .3367(6) .4323(4) .0304(2) .124(2) Uani ? ? C10C .2344(6) .4198(4) .0326(2) .132(2) Uani ? ? C11C .1875(4) .4721(4) .0686(2) .111(2) Uani ? ? C12C .2440(3) .5393(3) .1037(2) .0740(10) Uani ? ? C13C .5506(2) .5073(2) .18160(10) .0537(10) Uani ? ? C1D .7678(2) .1344(2) .14030(10) .0506(9) Uani ? ? C2D .6958(2) .1609(2) .17490(10) .0502(9) Uani ? ? C3D .6542(3) .0951(2) .20750(10) .0650(10) Uani ? ? C4D .6850(3) .0027(3) .2070(2) .0750(10) Uani ? ? C5D .7549(3) -.0245(2) .1731(2) .0750(10) Uani ? ? C6D .7957(3) .0396(2) .14030(10) .0650(10) Uani ? ? C7D .8135(3) .2001(2) .10300(10) .0540(10) Uani ? ? C8D .7512(3) .2631(2) .06810(10) .0640(10) Uani ? ? C9D .7969(4) .3209(3) .0330(2) .081(2) Uani ? ? C10D .9025(4) .3179(3) .0316(2) .096(2) Uani ? ? C11D .9638(4) .2562(3) .0655(2) .092(2) Uani ? ? C12D .9199(3) .1975(3) .1013(2) .0740(10) Uani ? ? C13D .6611(2) .2589(2) .17980(10) .0520(10) Uani ? ? H3A .129(2) .596(2) .2300(10) .058(8) Uiso ? ? H4A .075(2) .439(2) .2200(10) .099(9) Uiso ? ? H5A -.090(2) .406(2) .1610(10) .094(9) Uiso ? ? H6A -.184(2) .527(2) .1110(10) .076(9) Uiso ? ? H8A -.031(2) .762(2) .0680(10) .072(9) Uiso ? ? H9A -.147(2) .866(2) .0130(10) .088(10) Uiso ? ? H10A -.328(3) .879(2) .0170(10) .115(10) Uiso ? ? H11A -.404(3) .779(2) .0740(10) .116(10) Uiso ? ? H12A -.288(2) .668(2) .1300(10) .072(9) Uiso ? ? H13A .179(4) .826(3) .196(2) .195(9) Uiso ? ? H3B .100(2) 1.148(2) .2370(10) .086(9) Uiso ? ? H4B .160(2) 1.303(2) .2320(10) .091(9) Uiso ? ? H5B .281(2) 1.340(2) .1720(10) .080(9) Uiso ? ? H6B .347(3) 1.226(2) .1150(10) .098(10) Uiso ? ? H8B .166(2) .990(2) .0705(10) .040(7) Uiso ? ? H9B .230(3) .883(2) .0140(10) .115(10) Uiso ? ? H10B .416(2) .874(2) .0130(10) .099(10) Uiso ? ? H11B .528(3) .979(2) .0690(10) .102(10) Uiso ? ? H12B .461(2) 1.087(2) .1280(10) .067(9) Uiso ? ? H13B .029(3) .907(3) .187(2) .179(10) Uiso ? ? H3C .633(2) .661(2) .2280(10) .071(8) Uiso ? ? H4C .566(2) .806(2) .2270(10) .077(9) Uiso ? ? H5C .399(2) .843(2) .1690(10) .073(8) Uiso ? ? H6C .303(2) .725(2) .1120(10) .083(9) Uiso ? ? H8C .472(2) .501(2) .0660(10) .085(10) Uiso ? ? H9C .383(4) .389(3) .009(2) .175(8) Uiso ? ? H10C .191(3) .372(3) .008(2) .161(9) Uiso ? ? H11C .121(2) .470(2) .0710(10) .081(10) Uiso ? ? H12C .213(2) .581(2) .1290(10) .079(9) Uiso ? ? H13C .684(4) .427(4) .187(2) .204(9) Uiso ? ? H3D .601(2) .117(2) .2280(10) .087(9) Uiso ? ? H4D .651(2) -.040(2) .2290(10) .084(9) Uiso ? ? H5D .772(2) -.092(2) .1710(10) .099(9) Uiso ? ? H6D .849(2) .021(2) .1160(10) .077(9) Uiso ? ? H8D .673(2) .266(2) .0700(10) .075(9) Uiso ? ? H9D .750(2) .360(2) .0110(10) .068(9) Uiso ? ? H10D .934(3) .359(2) .0060(10) .116(10) Uiso ? ? H11D 1.039(2) .248(2) .0660(10) .090(9) Uiso ? ? H12D .963(2) .153(2) .1230(10) .095(10) Uiso ? ? H13D .536(4) .336(3) .182(2) .194(9) Uiso ? ? 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 O1A .053(2) .0580(10) .128(2) -.0040(10) .0140(10) -.0080(10) O2A .0640(10) .0490(10) .095(2) .0000(10) .0260(10) -.0110(10) O1B .055(2) .0570(10) .126(2) -.0040(10) .0220(10) .0050(10) O2B .0600(10) .0460(10) .088(2) .0030(10) .0060(10) .0130(10) O1C .058(2) .0520(10) .124(2) .0100(10) .0210(10) .0100(10) O2C .0630(10) .0480(10) .107(2) .0020(10) .0270(10) .0130(10) O1D .059(2) .0550(10) .129(2) .0060(10) .0220(10) -.0010(10) O2D .0660(10) .0430(10) .090(2) -.0020(10) .0040(10) -.0140(10) C1A .058(2) .041(2) .053(2) -.0020(10) .014(2) .0010(10) C2A .055(2) .042(2) .054(2) .0000(10) .012(2) .0000(10) C3A .062(2) .060(2) .073(2) .004(2) .005(2) .004(2) C4A .079(3) .049(2) .097(3) .006(2) .012(2) .015(2) C5A .094(3) .042(2) .093(3) -.003(2) .021(2) .004(2) C6A .068(2) .048(2) .078(3) -.009(2) .007(2) -.003(2) C7A .063(2) .042(2) .049(2) -.002(2) .006(2) .0000(10) C8A .084(3) .054(2) .061(2) .003(2) .017(2) .005(2) C9A .129(4) .063(3) .065(3) .015(3) .021(3) .021(2) C10A .107(4) .083(3) .074(3) .038(3) -.005(3) .002(2) C11A .077(3) .082(3) .077(3) .013(2) .007(2) -.007(2) C12A .066(2) .061(2) .072(3) .004(2) .007(2) .003(2) C13A .051(2) .054(2) .059(2) -.001(2) .0110(10) -.002(2) C1B .055(2) .044(2) .048(2) .0010(10) -.0010(10) .0000(10) C2B .048(2) .040(2) .057(2) .0030(10) .0040(10) .0020(10) C3B .066(2) .054(2) .070(2) .011(2) .013(2) -.004(2) C4B .092(3) .046(2) .086(3) .014(2) .009(2) -.013(2) C5B .100(3) .037(2) .086(3) -.005(2) -.005(2) .004(2) C6B .078(2) .045(2) .067(2) -.006(2) .006(2) .004(2) C7B .064(2) .044(2) .044(2) .000(2) .005(2) .0100(10) C8B .075(3) .058(2) .056(2) -.001(2) .005(2) .001(2) C9B .129(4) .059(2) .064(3) .000(3) .014(3) -.010(2) C10B .143(5) .078(3) .077(3) .031(3) .037(3) .000(2) C11B .093(3) .091(3) .092(3) .030(3) .040(3) .015(3) C12B .068(3) .073(2) .065(2) .001(2) .010(2) .006(2) C13B .054(2) .048(2) .052(2) .003(2) .0130(10) .0010(10) C1C .058(2) .045(2) .053(2) .0060(10) .012(2) .002(2) C2C .054(2) .039(2) .057(2) .0010(10) .015(2) .0000(10) C3C .057(2) .049(2) .073(2) -.003(2) .009(2) .000(2) C4C .079(3) .050(2) .088(3) -.009(2) .015(2) -.012(2) C5C .089(3) .036(2) .098(3) .010(2) .025(2) -.001(2) C6C .076(3) .045(2) .076(2) .012(2) .014(2) .005(2) C7C .076(3) .048(2) .049(2) .001(2) .004(2) .005(2) C8C .113(4) .079(3) .068(3) .006(3) .012(3) -.014(2) C9C .190(7) .090(4) .091(4) -.010(4) .024(4) -.023(3) C10C .235(8) .091(4) .057(3) -.061(5) -.016(4) -.006(3) C11C .114(4) .115(4) .088(3) -.056(4) -.028(3) .027(3) C12C .081(3) .070(3) .066(3) -.010(2) .001(2) .011(2) C13C .052(2) .049(2) .061(2) .002(2) .014(2) .000(2) C1D .057(2) .039(2) .053(2) .0050(10) .0000(10) -.0040(10) C2D .052(2) .041(2) .054(2) .0000(10) -.0010(10) -.0020(10) C3D .065(2) .052(2) .077(2) -.004(2) .009(2) .005(2) C4D .077(3) .052(2) .093(3) -.017(2) .000(2) .015(2) C5D .095(3) .035(2) .089(3) .002(2) -.005(2) -.002(2) C6D .074(2) .049(2) .069(2) .013(2) .005(2) -.005(2) C7D .064(2) .047(2) .051(2) .006(2) .006(2) -.004(2) C8D .083(3) .054(2) .052(2) .008(2) .006(2) .002(2) C9D .113(4) .067(3) .060(3) .010(3) .003(3) .012(2) C10D .122(4) .084(3) .088(3) -.013(3) .036(3) .009(2) C11D .083(3) .101(3) .099(3) .004(3) .029(3) .008(3) C12D .073(3) .073(3) .076(3) .008(2) .017(2) .005(2) C13D .053(2) .048(2) .054(2) .000(2) .007(2) -.0020(10) 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 O1A C13A ? ? 1.283(3) yes O1A H13A ? ? 1.05(5) no O2A C13A ? ? 1.237(3) yes C1A C2A ? ? 1.393(4) no C1A C6A ? ? 1.396(4) no C1A C7A ? ? 1.488(4) no C2A C3A ? ? 1.388(4) no C2A C13A ? ? 1.488(4) no C3A C4A ? ? 1.373(4) no C3A H3A ? ? .97(2) no C4A C5A ? ? 1.379(5) no C4A H4A ? ? 1.02(3) no C5A C6A ? ? 1.375(4) no C5A H5A ? ? .99(3) no C6A H6A ? ? .93(3) no C7A C8A ? ? 1.390(4) no C7A C12A ? ? 1.388(4) no C8A C9A ? ? 1.380(5) no C8A H8A ? ? 1.02(3) no C9A C10A ? ? 1.366(5) no C9A H9A ? ? .88(3) no C10A C11A ? ? 1.376(5) no C10A H10A ? ? .97(3) no C11A C12A ? ? 1.373(5) no C11A H11A ? ? 1.05(3) no C12A H12A ? ? .97(3) no O1B C13B ? ? 1.286(3) yes O1B H13B ? ? 1.23(5) no O2B C13B ? ? 1.236(3) yes C1B C2B ? ? 1.393(3) no C1B C6B ? ? 1.394(4) no C1B C7B ? ? 1.484(4) no C2B C3B ? ? 1.395(4) no C2B C13B ? ? 1.493(4) no C3B C4B ? ? 1.380(4) no C3B H3B ? ? 1.04(3) no C4B C5B ? ? 1.369(5) no C4B H4B ? ? .99(3) no C5B C6B ? ? 1.385(5) no C5B H5B ? ? .92(3) no C6B H6B ? ? 1.00(3) no C7B C8B ? ? 1.389(4) no C7B C12B ? ? 1.387(4) no C8B C9B ? ? 1.383(5) no C8B H8B ? ? .97(2) no C9B C10B ? ? 1.373(6) no C9B H9B ? ? .97(3) no C10B C11B ? ? 1.368(6) no C10B H10B ? ? 1.00(3) no C11B C12B ? ? 1.380(5) no C11B H11B ? ? .98(3) no C12B H12B ? ? .97(3) no O1C C13C ? ? 1.283(3) yes O1C H13C ? ? 1.11(5) no O2C C13C ? ? 1.248(3) yes C1C C2C ? ? 1.401(4) no C1C C6C ? ? 1.391(4) no C1C C7C ? ? 1.482(4) no C2C C3C ? ? 1.383(4) no C2C C13C ? ? 1.488(4) no C3C C4C ? ? 1.383(4) no C3C H3C ? ? .98(3) no C4C C5C ? ? 1.363(5) no C4C H4C ? ? .95(3) no C5C C6C ? ? 1.378(4) no C5C H5C ? ? .94(3) no C6C H6C ? ? 1.02(3) no C7C C8C ? ? 1.375(4) no C7C C12C ? ? 1.380(4) no C8C C9C ? ? 1.384(6) no C8C H8C ? ? .99(3) no C9C C10C ? ? 1.339(7) no C9C H9C ? ? 1.05(4) no C10C C11C ? ? 1.357(8) no C10C H10C ? ? 1.01(4) no C11C C12C ? ? 1.398(6) no C11C H11C ? ? .87(3) no C12C H12C ? ? .99(3) no O1D C13D ? ? 1.282(3) yes O1D H13D ? ? 1.03(5) no O2D C13D ? ? 1.239(3) yes C1D C2D ? ? 1.395(4) no C1D C6D ? ? 1.404(4) no C1D C7D ? ? 1.487(4) no C2D C3D ? ? 1.389(4) no C2D C13D ? ? 1.483(4) no C3D C4D ? ? 1.383(5) no C3D H3D ? ? .96(3) no C4D C5D ? ? 1.365(5) no C4D H4D ? ? .97(3) no C5D C6D ? ? 1.370(4) no C5D H5D ? ? 1.00(3) no C6D H6D ? ? 1.01(3) no C7D C8D ? ? 1.387(4) no C7D C12D ? ? 1.377(4) no C8D C9D ? ? 1.380(5) no C8D H8D ? ? 1.01(3) no C9D C10D ? ? 1.365(6) no C9D H9D ? ? .92(3) no C10D C11D ? ? 1.358(6) no C10D H10D ? ? .99(3) no C11D C12D ? ? 1.386(5) no C11D H11D ? ? .97(3) no C12D H12D ? ? .94(3) no