#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200204.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_2200204 loop_ _publ_author_name 'Wallet, Jean-Claude' 'Espinosa, Enrique' 'Molins, Elies' 'Miravitlles, Carlos' _publ_section_title ; 2',6'-Dimethoxyflavone--bromoacetic acid (1/1) ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o174 _journal_page_last o175 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C17 H14 O4, C2 H3 Br O2' _chemical_formula_moiety 'C17 H14 O4, C2 H3 Br O2' _chemical_formula_sum 'C19 H17 Br O6' _chemical_formula_weight 421.24 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.560(10) _cell_angle_beta 78.560(10) _cell_angle_gamma 76.30(2) _cell_formula_units_Z 2 _cell_length_a 7.6630(10) _cell_length_b 9.6930(10) _cell_length_c 12.8770(10) _cell_measurement_temperature 293(2) _cell_volume 910.71(17) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.536 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 ; _cod_database_code 2200204 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Br1 .9559(3) .26096(14) .36870(11) .1161(9) Uani d . 1 . . Br O1 .4596(8) .8299(6) .9302(5) .0437(18) Uani d . 1 . . O O4 .7735(10) .4825(6) .7659(5) .064(2) Uani d . 1 . . O O2' .6078(11) .9965(7) .6770(6) .067(2) Uani d . 1 . . O O6' .0975(10) .8764(7) .8903(6) .061(2) Uani d . 1 . . O O121 .8240(12) .4156(8) .5732(6) .081(3) Uani d . 1 . . O H121 .844(16) .439(13) .652(11) .122 Uiso d . 1 . . H O122 .6331(11) .6031(8) .5214(6) .082(3) Uani d . 1 . . O C2 .4654(12) .8183(9) .8257(7) .037(2) Uani d . 1 . . C C3 .5688(12) .7072(9) .7686(7) .042(3) Uani d . 1 . . C H3 .5710 .7073 .6962 .051 Uiso calc R 1 . . H C4 .6758(13) .5885(9) .8162(7) .040(3) Uani d . 1 . . C C5 .7635(13) .4939(10) .9879(8) .047(3) Uani d . 1 . . C H5 .8357 .4116 .9546 .057 Uiso calc R 1 . . H C6 .7540(15) .5101(11) 1.0935(8) .062(3) Uani d . 1 . . C H6 .8214 .4399 1.1316 .075 Uiso calc R 1 . . H C7 .6440(15) .6308(11) 1.1439(8) .066(3) Uani d . 1 . . C H7 .6353 .6394 1.2164 .079 Uiso calc R 1 . . H C8 .5480(15) .7375(11) 1.0897(8) .059(3) Uani d . 1 . . C H8 .4768 .8196 1.1238 .070 Uiso calc R 1 . . H C9 .5596(14) .7204(9) .9810(7) .045(3) Uani d . 1 . . C C10 .6667(13) .5989(10) .9299(7) .043(3) Uani d . 1 . . C C11 .7951(16) .4398(12) .3927(9) .080(4) Uani d . 1 . . C H11A .8501 .5085 .3482 .119 Uiso calc R 1 . . H H11B .6839 .4370 .3685 .119 Uiso calc R 1 . . H C12 .7427(15) .4937(12) .5016(8) .055(3) Uani d . 1 . . C C21 .6876(16) 1.0748(13) .5943(10) .086(4) Uani d . 1 . . C H21A .6490 1.0598 .5302 .130 Uiso calc R 1 . . H H21B .8184 1.0446 .5847 .130 Uiso calc R 1 . . H H21C .6504 1.1739 .6111 .130 Uiso calc R 1 . . H C61 -.0955(14) .8867(13) .9198(9) .077(4) Uani d . 1 . . C H61A -.1545 .9781 .9499 .115 Uiso calc R 1 . . H H61B -.1179 .8138 .9710 .115 Uiso calc R 1 . . H H61C -.1434 .8753 .8582 .115 Uiso calc R 1 . . H C1' .3504(14) .9426(9) .7804(8) .042(3) Uani d . 1 . . C C2' .4210(16) 1.0271(10) .7014(8) .047(3) Uani d . 1 . . C C3' .311(2) 1.1358(11) .6567(9) .067(3) Uani d . 1 . . C H3' .3611 1.1940 .6050 .080 Uiso calc R 1 . . H C4' .131(2) 1.1573(11) .6883(11) .080(4) Uani d . 1 . . C H4' .0565 1.2289 .6551 .097 Uiso calc R 1 . . H C5' .0500(16) 1.0789(12) .7675(10) .070(3) Uani d . 1 . . C H5' -.0764 1.1005 .7893 .084 Uiso calc R 1 . . H C6' .1587(15) .9663(10) .8153(8) .051(3) Uani d . 1 . . C 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 Br1 .1754(19) .0781(10) .0628(9) .0120(9) .0079(10) -.0172(7) O1 .047(5) .048(4) .031(4) .005(3) -.014(3) -.004(3) O4 .086(6) .052(4) .034(4) .023(4) -.010(4) -.005(3) O2' .067(6) .064(5) .065(5) -.019(4) -.003(4) .031(4) O6' .047(5) .068(5) .063(5) -.003(4) -.010(4) .000(4) O121 .110(7) .072(5) .038(4) .040(5) -.030(5) -.009(4) O122 .096(6) .065(5) .064(5) .028(5) -.021(5) -.003(4) C2 .039(6) .038(5) .038(6) -.006(5) -.020(5) .002(4) C3 .051(7) .040(5) .027(5) .009(5) -.011(5) .004(4) C4 .044(6) .040(5) .029(5) .000(5) -.005(5) .006(4) C5 .045(7) .048(5) .044(7) .003(5) -.015(5) .012(5) C6 .068(8) .071(7) .049(7) -.006(6) -.030(6) .019(6) C7 .082(9) .074(8) .036(6) .000(7) -.023(6) .008(6) C8 .075(9) .062(7) .040(6) -.013(6) -.014(6) -.010(5) C9 .055(7) .045(6) .031(6) -.001(5) -.011(5) .002(5) C10 .032(6) .065(6) .030(5) .001(5) -.015(5) .001(5) C11 .083(9) .085(8) .056(7) .031(7) -.032(7) -.019(6) C12 .048(7) .067(7) .046(7) -.006(6) -.012(6) -.004(6) C21 .072(9) .093(9) .096(11) -.031(8) -.015(8) .018(8) C61 .025(7) .123(10) .078(9) -.015(7) .007(6) -.031(8) C1' .042(7) .038(5) .043(6) .006(5) -.015(5) -.007(5) C2' .052(8) .045(6) .044(6) -.005(6) -.019(6) .005(5) C3' .082(10) .052(7) .063(8) -.001(7) -.028(8) .013(6) C4' .101(12) .046(7) .092(10) .014(8) -.057(10) .014(7) C5' .047(8) .075(8) .083(9) .011(7) -.026(7) -.008(7) C6' .051(8) .050(6) .050(7) .005(6) -.022(6) -.013(5) 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 Br1 C11 . 1.876(10) ? O1 C2 . 1.348(10) ? O1 C9 . 1.369(10) ? O4 C4 . 1.249(10) ? O2' C2' . 1.367(11) ? O2' C21 . 1.396(12) ? O6' C6' . 1.351(12) ? O6' C61 . 1.433(11) ? O121 C12 . 1.316(12) ? O122 C12 . 1.192(11) ? C2 C3 . 1.337(11) ? C2 C1' . 1.478(12) ? C3 C4 . 1.428(12) ? C4 C10 . 1.461(13) ? C5 C6 . 1.364(14) ? C5 C10 . 1.384(12) ? C6 C7 . 1.381(14) ? C7 C8 . 1.362(14) ? C8 C9 . 1.402(13) ? C9 C10 . 1.383(12) ? C11 C12 . 1.472(14) ? C1' C2' . 1.375(13) ? C1' C6' . 1.415(13) ? C2' C3' . 1.360(14) ? C3' C4' . 1.327(16) ? C4' C5' . 1.373(17) ? C5' C6' . 1.398(15) ?