#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2101105.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_2101105 loop_ _publ_author_name 'Yoshida, S.' 'Yasui, M.' 'Iwasaki, F.' 'Yamamoto, Y.' 'Chen, X.' 'Akiba, K.' _publ_section_title ; Crystal and molecular structures of bismuth compounds of a spiro-\s-sulfurane type ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 151 _journal_page_last 157 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C18 H21 Bi1 O2' _chemical_formula_sum 'C18 H21 Bi O2' _[local]_cod_chemical_formula_sum_orig 'C18 H21 Bi1 O2' _chemical_formula_weight 478.34 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90. _cell_angle_beta 109.69(2) _cell_angle_gamma 90. _cell_formula_units_Z 12 _cell_length_a 19.902(4) _cell_length_b 18.353(2) _cell_length_c 17.303(2) _cell_volume 5951.0(10) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 8.865 _exptl_crystal_density_diffrn 1.602 _exptl_crystal_density_meas 1.663 _exptl_crystal_F_000 2736 _[local]_cod_data_source_file as0619.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Bi(1A) .0000 .18482(5) .2500 O(1A) .1168(6) .2081(7) .2576(7) C(11A) .0433(8) .2602(10) .3510(10) C(12A) .1148(10) .2847(10) .3699(11) C(13A) .1454(11) .3321(13) .4374(12) C(14A) .1091(12) .3547(15) .4870(14) C(15A) .0388(14) .3349(16) .4694(14) C(16A) .0042(11) .2874(12) .4029(13) C(17A) .1589(9) .2611(10) .3168(11) C(18A) .1743(13) .3276(12) .2695(15) C(19A) .2270(10) .2266(11) .3677(13) Bi(1B) .09987(4) -.00883(5) .24710(5) O(1B) .1686(7) .0858(6) .2231(8) O(2B) .0666(6) -.1267(6) .2622(8) C(11B) .1192(11) -.0373(10) .1328(10) C(12B) .1593(11) .0123(11) .1054(13) C(13B) .1683(19) -.0079(12) .0295(16) C(14B) .1460(18) -.0687(15) -.0123(15) C(15B) .1089(18) -.1126(14) .0151(14) C(16B) .0963(14) -.0993(13) .0889(14) C(17B) .1937(11) .0796(10) .1563(13) C(18B) .1707(17) .1454(12) .1043(15) C(19B) .2728(14) .0741(17) .1871(18) C(21B) .1932(9) -.0644(10) .3346(10) C(22B) .1852(9) -.1340(10) .3545(10) C(23B) .2440(11) -.1696(12) .4144(12) C(24B) .3103(11) -.1351(12) .4502(13) C(25B) .3194(12) -.0659(15) .4306(13) C(26B) .2610(12) -.0297(11) .3729(13) C(27B) .1173(10) -.1745(10) .3175(12) C(28B) .1340(13) -.2344(14) .268(2) C(29B) .0859(13) -.1981(17) .3816(17) H(1A) .135(18) .188(19) .23(2) H(13A) .197(10) .350(11) .448(11) H(14A) .134(11) .388(12) .537(12) H(15A) .013(11) .352(13) .508(12) H(16A) -.048(10) .271(10) .390(11) H(13B) .202(11) .031(12) .011(13) H(14B) .162(11) -.079(12) -.063(12) H(15B) .093(12) -.162(14) -.015(13) H(16B) .063(10) -.136(11) .108(11) H(181A) .197(10) .312(11) .229(12) H(182A) .125(10) .352(11) .234(11) H(183A) .202(10) .366(11) .306(11) H(191A) .258(10) .261(10) .408(11) H(192A) .217(9) .183(10) .399(11) H(193A) .253(10) .207(10) .331(11) H(1B) .178(18) .12(2) .254(19) H(2B) .025(17) -.142(18) .23(2) H(23B) .237(10) -.222(10) .433(11) H(24B) .352(10) -.163(11) .492(11) H(25B) .366(11) -.037(12) .459(12) H(26B) .267(10) .025(10) .355(11) H(181B) .183(11) .141(12) .052(12) H(182B) .117(11) .151(13) .086(12) H(183B) .193(12) .190(12) .133(13) H(191B) .296(11) .118(13) .221(13) H(192B) .290(12) .029(13) .233(14) H(193B) .293(11) .070(13) .140(14) H(281B) .100(12) -.232(14) .207(15) H(282B) .182(13) -.239(14) .270(15) H(283B) .119(13) -.287(14) .286(15) H(291B) .116(13) -.236(13) .419(15) H(292B) .076(13) -.157(14) .412(14) H(293B) .037(12) -.224(14) .351(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Bi(1A) O(1A) 2.323(13) Bi(1A) C(11A) 2.168(18) O(1A) C(17A) 1.46(2) C(11A) C(12A) 1.42(3) C(12A) C(17A) 1.53(3) C(17A) C(18A) 1.56(3) C(17A) C(19A) 1.49(3) Bi(1B) O(1B) 2.334(13) Bi(1B) O(2B) 2.303(13) Bi(1B) C(11B) 2.20(2) Bi(1B) C(21B) 2.210(19) O(1B) C(17B) 1.41(3) C(11B) C(12B) 1.40(3) C(12B) C(17B) 1.54(3) C(17B) C(18B) 1.48(4) C(17B) C(19B) 1.49(4) O(2B) C(27B) 1.43(3) C(21B) C(22B) 1.35(3) C(22B) C(27B) 1.48(3) C(27B) C(28B) 1.50(4) C(27B) C(29B) 1.51(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(1A) Bi(1A) O(2A) 158.8(4) O(1A) Bi(1A) C(11A) 73.6(6) O(2A) Bi(1A) C(11A) 92.7(6) C(11A) Bi(1A) C(21A) 100.7(7) Bi(1A) O(1A) C(17A) 119.3(10) Bi(1A) C(11A) C(12A) 118.8(14) Bi(1A) C(11A) C(16A) 124.3(14) C(11A) C(12A) C(17A) 120.3(17) C(13A) C(12A) C(17A) 119.6(18) O(1A) C(17A) C(12A) 107.5(15) O(1A) C(17A) C(18A) 108.8(16) O(1A) C(17A) C(19A) 109.0(16) C(12A) C(17A) C(18A) 110.3(17) C(12A) C(17A) C(19A) 111.0(17) C(18A) C(17A) C(19A) 110.1(18) O(1B) Bi(1B) O(2B) 158.1(5) O(1B) Bi(1B) C(11B) 74.1(7) O(2B) Bi(1B) C(11B) 91.3(6) O(1B) Bi(1B) C(21B) 93.3(6) O(2B) Bi(1B) C(21B) 72.3(6) C(11B) Bi(1B) C(21B) 98.4(7) Bi(1B) O(1B) C(17B) 118.4(12) Bi(1B) C(11B) C(12B) 116.3(16) Bi(1B) C(11B) C(16B) 125.1(17) C(11B) C(12B) C(17B) 122.(2) C(13B) C(12B) C(17B) 124.(2) O(1B) C(17B) C(12B) 108.8(17) O(1B) C(17B C(18B) 108.(2) O(1B) C(17B) C(19B) 109.7(19) C(12B) C(17B) C(18B) 109.(2) C(12B) C(17B) C(19B) 111.(2) C(18B) C(17B) C(19B) 110.(2) Bi(1B) O(2B) C(27B) 119.1(11) Bi(1B) C(21B) C(22B) 117.9(14) Bi(1B) C(21B) C(26B) 123.6(14) C(21B) C(22B) C(27B) 122.3(18) C(23B) C(22B) C(27B) 119.1(18) O(2B) C(27B) C(22B) 108.4(16) O(2B) C(27B) C(28B) 108.(2) O(2B) C(27B) C(29B) 107.1(18) C(22B) C(27B) C(28B) 106.(2) C(22B) C(27B) C(29B) 111.7(19) C(28B) C(27B) C(29B) 116.(2) _cod_database_code 2101105