#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/30/2003019.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003019 loop_ _publ_author_name 'Rae, A. D.' 'Gainsford, G. J.' 'Kemmitt, T.' _publ_section_title ; Disordered Structure of Polymeric Bismuth Tribenzoate, [Bi(C~6~H~5~COO)~3~]~n~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 438 _journal_page_last 442 _journal_volume 54 _journal_year 1998 _chemical_formula_sum 'C21 H15 Bi O6' _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 92.26(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.858(3) _cell_length_b 14.442(2) _cell_length_c 16.807(3) _cell_volume 1905.9(8) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _exptl_absorpt_coefficient_mu 9.29 _exptl_absorpt_correction_T_max .974 _exptl_absorpt_correction_T_min .643 _exptl_absorpt_correction_type 'empirical \y scans' _exptl_crystal_density_diffrn 1.99 _exptl_crystal_density_meas 1.99(5) _exptl_crystal_size_max .55 _exptl_crystal_size_mid .24 _exptl_crystal_size_min .13 _[local]_cod_data_source_file mu0326.cif _[local]_cod_data_source_block global _[local]_cod_cif_authors_sg_H-M 'P 21/m' _[local]_cod_cif_authors_sg_Hall '-P 2y1' _cod_original_cell_volume 1906.0(10) _cod_database_code 2003019 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,1/2-y,z -x,-1/2+y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Bi1 .16290(10) .30680(10) .71740(10) .020 Bi2 .66500(10) .2569(3) .79790(10) .024 O1A .4612(14) .249(3) .6597(6) .022(7) O2A .2699(17) .3502(12) .6044(7) .024(7) C1A .4178(13) .3096(10) .6131(5) .022(7) C2A .5341(11) .3334(7) .5443(5) .030(8) C3A .6979(14) .3000(10) .5434(8) .032(8) C4A .8046(17) .3208(12) .4818(9) .043(11) C5A .743(2) .3762(11) .4207(9) .057(14) C6A .580(2) .4109(12) .4196(8) .058(14) C7A .4764(17) .3887(10) .4822(7) .043(11) O1B .0583(16) .4724(10) .7062(10) .030(5) O2B -.0913(18) .3498(10) .6642(10) .024(6) C1B -.0669(13) .4375(8) .6762(8) .027(5) C2B -.2233(11) .4979(7) .6539(6) .034(7) C3B -.2193(17) .5922(9) .6656(9) .038(8) C4B -.359(2) .6478(10) .6459(11) .049(11) C5B -.504(2) .6064(11) .6139(10) .061(15) C6B -.5126(16) .5123(12) .6014(11) .060(14) C7B -.3703(15) .4588(10) .6219(9) .043(10) O1C .1117(18) .1809(11) .6412(8) .031(5) O2C -.067(2) .1627(13) .7399(9) .035(7) C1C -.0026(15) .1376(7) .6790(7) .026(5) C2C -.0295(11) .0354(6) .6555(5) .027(5) C3C .0332(16) .0011(9) .5860(7) .027(5) C4C .010(2) -.0909(10) .5639(9) .033(5) C5C -.0778(19) -.1482(10) .6132(9) .044(10) C6C -.142(2) -.1163(9) .6830(10) .056(11) C7C -.1167(18) -.0239(8) .7033(8) .045(8) O1D .9494(18) .1646(12) .8392(7) .032(5) O2D .7598(16) .2220(11) .9202(8) .034(4) C1D .8990(15) .1785(9) .9053(5) .026(5) C2D .9992(12) .1418(7) .9794(5) .029(7) C3D 1.1574(16) .1023(11) .9728(8) .041(10) C4D 1.2496(18) .0688(12) 1.0390(10) .056(14) C5D 1.179(2) .0759(11) 1.1124(9) .058(15) C6D 1.021(2) .1150(13) 1.1212(7) .057(13) C7D .9327(17) .1477(11) 1.0537(6) .041(8) O1E .5779(17) .0987(11) .8052(9) .031(4) O2E .4047(18) .2101(8) .8411(10) .034(5) C1E .4396(15) .1248(7) .8291(8) .027(3) C2E .2972(13) .0574(6) .8515(5) .028(3) C3E .3114(18) -.0360(8) .8371(9) .040(4) C4E .184(2) -.0979(9) .8569(11) .055(8) C5E .0415(19) -.0637(11) .8917(9) .054(9) C6E .0231(17) .0293(13) .9070(10) .044(8) C7E .1529(16) .0892(9) .8864(8) .032(5) O1F .6237(17) .3860(11) .8756(7) .022(4) O2F .455(2) .4074(13) .7711(8) .039(7) C1F .5212(16) .4311(8) .8312(7) .026(4) C2F .5154(11) .5353(7) .8507(5) .028(5) C3F .5903(17) .5691(9) .9202(7) .029(5) C4F .586(2) .6629(10) .9388(9) .040(8) C5F .5051(19) .7223(10) .8858(9) .046(10) C6F .429(2) .6909(9) .8158(10) .047(10) C7F .4353(17) .5967(8) .7991(8) .040(8) H1C3A .7414 .2598 .5882 ? H1C3D 1.2072 .0976 .9191 ? H1C4A .9235 .2960 .4819 ? H1C4D 1.3645 .0403 1.0334 ? H1C5A .8182 .3917 .3760 ? H1C5D 1.2442 .0521 1.1605 ? H1C6A .5361 .4511 .3748 ? H1C6D .9715 .1197 1.1749 ? H1C7A .3576 .4134 .4821 ? H1C7D .8178 .1763 1.0593 ? H1C3B -.1132 .6215 .6888 ? H1C3E .4157 -.0600 .8117 ? H1C4B -.3547 .7162 .6547 ? H1C4E .1961 -.1656 .8461 ? H1C5B -.6056 .6456 .5995 ? H1C5E -.0509 -.1075 .9062 ? H1C6B -.6187 .4830 .5782 ? H1C6E -.0812 .0533 .9323 ? H1C7B -.3749 .3904 .6131 ? H1C7E .1410 .1569 .8972 ? H1C3C .0968 .0435 .5507 ? H1C3F .6489 .5251 .9582 ? H1C4C .0563 -.1149 .5133 ? H1C4F .6413 .6865 .9895 ? H1C5C -.0952 -.2146 .5979 ? H1C5F .5014 .7899 .8985 ? H1C6C -.2058 -.1587 .7184 ? H1C6F .3703 .7349 .7778 ? H1C7C -.1630 .0001 .7540 ? H1C7F .3804 .5730 .7484 ? 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 Bi1 .0110(10) .0240(10) .0250(10) .0010(10) -.0050(10) .0010(10) Bi2 .012000 .0290(10) .0310(10) -.0010(10) -.006000 .0070(10) O1A .019(6) .014(10) .033(10) .001(11) -.002(5) .006(7) O2A .023(9) .027(10) .023(11) .003(11) -.003(6) .010(7) C1A .020(8) .020(10) .027(10) .001(10) -.001(5) .005(6) C2A .029(10) .030(11) .031(11) .000(10) .005(6) .004(8) C3A .025(9) .030(12) .041(12) -.009(11) .007(6) -.001(8) C4A .037(13) .041(16) .052(14) -.013(13) .020(8) -.005(10) C5A .06(2) .054(19) .051(15) -.001(13) .034(12) .003(14) C6A .08(2) .062(19) .038(14) .011(12) .029(11) .018(16) C7A .051(16) .048(14) .029(12) .008(11) .013(8) .015(12) O1B .022(7) .026(6) .043(11) -.016(5) -.005(7) -.005(5) O2B .015(9) .027(6) .030(9) -.012(5) -.013(8) -.001(5) C1B .020(8) .027(6) .034(9) -.011(5) -.007(8) -.001(5) C2B .027(11) .030(6) .044(11) -.007(6) -.006(10) .005(5) C3B .035(13) .029(6) .050(13) -.006(6) .005(11) .005(5) C4B .045(17) .035(7) .068(19) .000(8) .005(15) .014(7) C5B .05(2) .045(8) .09(3) .000(11) -.014(19) .021(9) C6B .04(2) .047(9) .10(2) -.005(12) -.029(18) .018(8) C7B .029(16) .038(7) .063(15) -.007(8) -.020(13) .010(6) O1C .008(12) .032(6) .052(9) -.018(6) -.006(6) -.004(5) O2C .04(2) .035(8) .033(8) -.013(6) -.005(6) -.004(7) C1C .014(13) .029(6) .033(8) -.012(6) -.011(5) -.001(4) C2C .020(14) .027(6) .034(8) -.009(6) -.010(5) -.001(5) C3C .010(12) .029(6) .043(9) -.015(5) -.008(5) -.001(5) C4C .017(16) .030(6) .053(14) -.017(6) -.009(8) .001(6) C5C .05(2) .027(6) .059(17) -.011(5) -.007(11) -.004(5) C6C .08(3) .030(7) .056(14) -.005(7) .007(11) -.013(7) C7C .06(3) .032(7) .041(8) -.005(6) .002(7) -.009(6) O1D .014(7) .049(11) .032(7) -.002(8) -.005(6) -.007(7) O2D .025(7) .036(10) .041(6) -.016(6) -.016(5) .012(6) C1D .015(6) .029(11) .032(6) -.005(6) -.008(5) .000(6) C2D .017(7) .038(13) .032(6) -.008(7) -.010(6) .006(6) C3D .022(7) .059(19) .043(9) -.019(11) -.017(7) .016(10) C4D .042(11) .07(3) .055(13) -.023(15) -.033(11) .028(15) C5D .055(17) .07(3) .048(11) -.006(13) -.033(12) .015(15) C6D .043(18) .09(2) .033(8) -.002(9) -.018(9) .003(15) C7D .025(12) .068(14) .030(7) -.009(7) -.010(7) .006(9) O1E .027(6) .034(10) .033(7) .002(6) .003(6) .003(6) O2E .027(7) .018(8) .057(9) .023(8) -.004(7) .008(5) C1E .024(6) .021(7) .036(7) .009(6) -.001(5) .004(5) C2E .025(5) .021(7) .038(7) .003(5) -.003(5) .000(5) C3E .042(7) .025(8) .054(8) -.013(8) -.005(7) -.007(6) C4E .054(10) .031(12) .081(16) -.010(10) -.012(10) -.020(8) C5E .040(7) .047(17) .074(16) .011(11) -.013(8) -.023(9) C6E .023(6) .050(17) .058(14) .018(11) -.006(6) -.006(6) C7E .021(6) .029(10) .048(10) .013(8) -.003(6) .004(5) O1F .019(7) .034(6) .014(10) -.012(5) .005(5) .004(5) O2F .055(15) .050(7) .012(10) -.011(5) -.007(7) .005(8) C1F .029(6) .038(6) .012(10) -.010(5) .001(5) .004(5) C2F .023(7) .036(6) .024(12) -.006(5) .002(4) .004(5) C3F .021(9) .032(6) .033(13) -.013(5) .001(5) .002(5) C4F .031(15) .032(6) .06(2) -.016(6) -.001(8) .001(5) C5F .030(15) .033(6) .08(3) -.005(7) .004(10) .004(5) C6F .035(13) .041(6) .07(2) .009(9) .001(9) .006(6) C7F .037(12) .044(6) .038(16) .005(7) -.002(7) .005(6) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1A Bi1 O2A . . 54.0(6) yes O1B Bi1 O2B . . 55.1(4) yes O1C Bi1 O2C . . 51.2(4) yes O1A Bi1 O1B . . 123.2(9) yes O1A Bi1 O2B . . 135.5(5) yes O1A Bi1 O1C . . 71.6(8) yes O1A Bi1 O2C . . 113.2(9) yes O2A Bi1 O1B . . 78.5(6) yes O2A Bi1 O2B . . 86.7(5) yes O2A Bi1 O1C . . 78.7(5) yes O2A Bi1 O2C . . 127.0(5) yes O1B Bi1 O1C . . 132.1(5) yes O1B Bi1 O2C . . 120.3(5) yes O2B Bi1 O1C . . 82.0(5) yes O2B Bi1 O2C . . 71.9(5) yes O1A Bi1 O1D . 3_455 152.0(4) yes O1A Bi1 O2E . . 65.4(4) yes O1A Bi1 O2F . . 64.5(7) yes O2A Bi1 O1D . 3_455 150.8(5) yes O2A Bi1 O2E . . 117.6(4) yes O2A Bi1 O2F . . 78.3(5) yes O1B Bi1 O1D . 3_455 72.9(5) yes O1B Bi1 O2E . . 131.7(4) yes O1B Bi1 O2F . . 78.2(4) yes O2B Bi1 O1D . 3_455 72.1(5) yes O2B Bi1 O2E . . 155.0(5) yes O2B Bi1 O2F . . 133.0(5) yes O1C Bi1 O1D . 3_455 116.6(5) yes O1C Bi1 O2E . . 96.2(5) yes O1C Bi1 O2F . . 136.0(5) yes O2C Bi1 O1D . 3_455 65.8(5) yes O2C Bi1 O2E . . 87.5(5) yes O2C Bi1 O2F . . 149.2(5) yes O2E Bi1 O2F . . 63.2(4) yes O2E Bi1 O1D . 3_455 86.7(4) yes O2F Bi1 O1D . 3_455 101.4(5) yes Bi1 O1A C1A . . 77.4(10) yes Bi1 O2A C1A . . 98.3(7) yes Bi1 O1B C1B . . 83.8(8) yes Bi1 O2B C1B . . 94.9(8) yes Bi1 O1C C1C . . 103.0(7) yes Bi1 O2C C1C . . 79.2(9) yes Bi1 O1D C1D 3_655 . 153.7(12) yes Bi1 O2E C1E . . 117.3(10) yes Bi1 O2F C1F . . 138.9(13) yes Bi1 O1A Bi2 . . 99.6(5) yes Bi1 O2B Bi2 . 3_455 97.4(5) yes Bi1 O2C Bi2 . 3_455 104.7(6) yes O1A C1A O2A . . 128.5(12) yes O1A C1A C2A . . 119.0(8) yes O2A C1A C2A . . 111.5(8) yes O1B C1B O2B . . 126.2(13) yes O1B C1B C2B . . 119.8(10) yes O2B C1B C2B . . 113.8(8) yes O1D C1D O2D . . 124.6(12) yes O1D C1D C2D . . 120.6(10) yes O2D C1D C2D . . 114.8(7) yes O1D Bi2 O2D . . 53.0(4) yes O1E Bi2 O2E . . 56.1(4) yes O1F Bi2 O2F . . 50.1(4) yes O1D Bi2 O1E . . 75.4(5) yes O1D Bi2 O2E . . 121.1(5) yes O1D Bi2 O1F . . 113.0(4) yes O1D Bi2 O2F . . 157.8(5) yes O2D Bi2 O1E . . 79.7(6) yes O2D Bi2 O2E . . 84.9(5) yes O2D Bi2 O1F . . 73.0(5) yes O2D Bi2 O2F . . 120.5(5) yes O1E Bi2 O1F . . 134.1(5) yes O1E Bi2 O2F . . 126.3(4) yes O2E Bi2 O1F . . 84.9(5) yes O2E Bi2 O2F . . 75.5(5) yes O1A Bi2 O1D . . 130.3(7) yes O1D Bi2 O2B . 3_655 57.0(3) yes O1D Bi2 O2C . 3_655 69.1(5) yes O1A Bi2 O2D . . 158.4(7) yes O2D Bi2 O2B . 3_655 109.5(4) yes O2D Bi2 O2C . 3_655 101.5(5) yes O1A Bi2 O1E . . 81.2(9) yes O1E Bi2 O2B . 3_655 76.7(4) yes O1E Bi2 O2C . 3_655 132.7(5) yes O1A Bi2 O2E . . 76.2(5) yes O2E Bi2 O2B . 3_655 127.6(5) yes O2E Bi2 O2C . 3_655 169.7(5) yes O1A Bi2 O1F . . 114.8(8) yes O1F Bi2 O2B . 3_655 147.2(5) yes O1F Bi2 O2C . 3_655 89.2(5) yes O1A Bi2 O2F . . 64.7(8) yes O2F Bi2 O2B . 3_655 127.1(4) yes O2F Bi2 O2C . 3_655 94.3(6) yes O2B Bi2 O2C 3_655 3_655 58.1(5) yes O1A Bi2 O2B . 3_655 75.4(5) yes O1A Bi2 O2C . 3_655 98.8(6) yes Bi2 O1D C1D . . 81.7(9) yes Bi2 O2D C1D . . 100.7(7) yes Bi2 O1E C1E . . 88.9(8) yes Bi2 O2E C1E . . 91.9(8) yes Bi2 O1F C1F . . 100.5(8) yes Bi2 O2F C1F . . 81.1(9) yes Bi2 O1A C1A . . 131.(2) yes Bi2 O2B C1B 3_455 . 115.3(10) yes Bi2 O2C C1C 3_455 . 144.3(13) yes Bi1 O1D Bi2 3_655 . 105.2(5) yes Bi1 O2E Bi2 . . 100.6(5) yes Bi1 O2F Bi2 . . 96.9(5) yes O1C C1C O2C . . 126.6(13) yes O1C C1C C2C . . 115.5(8) yes O2C C1C C2C . . 116.3(10) yes O1E C1E O2E . . 123.0(13) yes O1E C1E C2E . . 122.9(9) yes O2E C1E C2E . . 114.0(9) yes O1F C1F O2F . . 127.9(15) yes O1F C1F C2F . . 113.7(9) yes O2F C1F C2F . . 117.0(11) yes C1A C2A C3A . . 120.8(4) no C1A C2A C7A . . 120.8(4) no C3A C2A C7A . . 118.4(7) no C2A C3A C4A . . 121.6(7) no C3A C4A C5A . . 118.5(8) no C4A C5A C6A . . 121.5(11) no C5A C6A C7A . . 118.5(8) no C2A C7A C6A . . 121.6(7) no C1D C2D C3D . . 120.8(4) no C1D C2D C7D . . 120.8(4) no C3D C2D C7D . . 118.4(7) no C2D C3D C4D . . 121.6(7) no C3D C4D C5D . . 118.5(8) no C4D C5D C6D . . 121.5(11) no C5D C6D C7D . . 118.5(8) no C2D C7D C6D . . 121.6(7) no C1B C2B C3B . . 120.8(4) no C1B C2B C7B . . 120.8(4) no C3B C2B C7B . . 118.4(7) no C2B C3B C4B . . 121.6(7) no C3B C4B C5B . . 118.5(8) no C4B C5B C6B . . 121.5(11) no C5B C6B C7B . . 118.5(8) no C2B C7B C6B . . 121.6(7) no C1E C2E C3E . . 120.8(4) no C1E C2E C7E . . 120.8(4) no C3E C2E C7E . . 118.4(7) no C2E C3E C4E . . 121.6(7) no C3E C4E C5E . . 118.5(8) no C4E C5E C6E . . 121.5(11) no C5E C6E C7E . . 118.5(8) no C2E C7E C6E . . 121.6(7) no C1C C2C C3C . . 120.8(4) no C1C C2C C7C . . 120.8(4) no C3C C2C C7C . . 118.4(7) no C2C C3C C4C . . 121.6(7) no C3C C4C C5C . . 118.5(8) no C4C C5C C6C . . 121.5(11) no C5C C6C C7C . . 118.5(8) no C2C C7C C6C . . 121.6(7) no C1F C2F C3F . . 120.8(4) no C1F C2F C7F . . 120.8(4) no C3F C2F C7F . . 118.4(7) no C2F C3F C4F . . 121.6(7) no C3F C4F C5F . . 118.5(8) no C4F C5F C6F . . 121.5(11) no C5F C6F C7F . . 118.5(8) no C2F C7F C6F . . 121.6(7) no 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 Bi1 O1A . 2.704(16) yes Bi1 O2A . 2.198(14) yes Bi1 O1B . 2.533(16) yes Bi1 O2B . 2.243(14) yes Bi1 O1C . 2.251(14) yes Bi1 O2C . 2.793(18) yes Bi1 O1D 3_455 2.729(10) yes Bi1 O2E . 3.095(14) yes Bi1 O2F . 2.833(13) yes Bi2 O1D . 2.670(16) yes Bi2 O2D . 2.217(14) yes Bi2 O1E . 2.390(18) yes Bi2 O2E . 2.300(15) yes Bi2 O1F . 2.307(16) yes Bi2 O2F . 2.755(18) yes Bi2 O1A . 2.770(11) yes Bi2 O2B 3_655 3.380(16) yes Bi2 O2C 3_655 2.624(16) yes C1A O1A . 1.21(3) yes C1A O2A . 1.304(15) yes C2A C1A . 1.541(8) no C3A C2A . 1.376(8) no C4A C3A . 1.391(11) no C5A C4A . 1.376(10) no C6A C5A . 1.376(10) no C7A C2A . 1.376(8) no C7A C6A . 1.391(11) yes C1B O1B . 1.199(10) yes C1B O2B . 1.295(12) no C2B C1B . 1.541(8) no C3B C2B . 1.376(8) no C4B C3B . 1.391(11) no C5B C4B . 1.376(10) no C6B C5B . 1.376(10) no C7B C2B . 1.376(8) no C7B C6B . 1.391(11) no C1C O1C . 1.283(13) yes C1C O2C . 1.216(9) yes C2C C1C . 1.541(8) no C3C C2C . 1.376(8) no C4C C3C . 1.391(11) no C5C C4C . 1.376(10) no C6C C5C . 1.376(10) no C7C C2C . 1.376(8) no C7C C6C . 1.391(11) no C1D O1D . 1.210(11) yes C1D O2D . 1.294(16) yes C2D C1D . 1.541(8) no C3D C2D . 1.376(8) no C4D C3D . 1.391(11) no C5D C4D . 1.376(10) no C6D C5D . 1.376(10) no C7D C2D . 1.376(8) no C7D C6D . 1.391(11) no C1E O1E . 1.232(15) yes C1E O2E . 1.279(12) yes C2E C1E . 1.541(8) no C4E C3E . 1.391(11) no C5E C4E . 1.376(10) no C6E C5E . 1.376(10) no C7E C2E . 1.376(8) no C7E C6E . 1.391(11) no C1F O1F . 1.258(13) yes C1F O2F . 1.169(12) yes C2F C1F . 1.541(8) no C3F C2F . 1.376(8) no C4F C3F . 1.391(11) no C5F C4F . 1.376(10) no C6F C5F . 1.376(10) no C7F C2F . 1.376(8) no C7F C6F . 1.391(11) no O1D Bi1 3_655 2.729(10) no O2B Bi2 3_455 3.380(16) no O2C Bi2 3_455 2.624(16) no C7A C7A 2_666 3.29(3) no C6A C7A 2_666 3.37(3) no O2D O1F 3_555 2.018(19) no