data_2003019 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1998 _journal_volume B54 _journal_page_first 438 _journal_page_last 442 _chemical_formula_sum 'C21 H15 Bi O6' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/m' _symmetry_space_group_name_Hall '-P 2y1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x,1/2-y,z' '-x,-1/2+y,-z' _cell_length_a 7.858(3) _cell_length_b 14.442(2) _cell_length_c 16.807(3) _cell_angle_alpha 90 _cell_angle_beta 92.26(2) _cell_angle_gamma 90 _cell_volume 1906.0(10) _cell_formula_units_Z 4 _exptl_crystal_size_max .55 _exptl_crystal_size_mid .24 _exptl_crystal_size_min .13 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.99 _exptl_crystal_density_meas 1.99(5) _exptl_absorpt_coefficient_mu 9.29 _exptl_absorpt_correction_type 'empirical \y scans' _exptl_absorpt_correction_T_min .643 _exptl_absorpt_correction_T_max .974 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 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)