#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000382.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_2000382 loop_ _publ_author_name 'Deshayes, L.' 'Keller, N.' 'Lance, M.' 'Nierlich, M.' 'Vigner, D.' _publ_section_title ; Structure of pentakis(dimethyl sulfoxide)dioxouranium(VI) bis(tetrafluoroborate) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2209 _journal_page_last 2211 _journal_paper_doi 10.1107/S0108270192003536 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C10 H30 O7 S5 U1,2(B1 F4)' _chemical_formula_sum 'C10 H30 B2 F8 O7 S5 U' _chemical_formula_weight 834.28 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.64(2) _cell_angle_beta 64.20(2) _cell_angle_gamma 62.74(2) _cell_formula_units_Z 4 _cell_length_a 11.455(3) _cell_length_b 12.401(4) _cell_length_c 12.549(3) _cell_volume 1415.7(8) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 11.73 _exptl_crystal_density_diffrn 3.914 _exptl_crystal_F_000 1600 _cod_data_source_file du0328.cif _cod_data_source_block du0328a _cod_original_cell_volume 1415(2) _cod_original_formula_sum 'C10 H30 B2 F8 O7 S5 U1' _cod_database_code 2000382 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens U .21479(5) .47438(4) .22685(4) 0 S1 .2265(4) .7413(3) .0124(3) 0 S2 .2642(3) .4338(3) -.0591(3) 0 S3 .2719(3) .1762(3) .2223(3) 0 S4 .2931(3) .2917(3) .4902(3) 0 S5 .1752(5) .6366(4) .4416(4) 0 F1 .2189(9) .9110(10) .7536(8) 0 F2 .1280(10) .7887(9) .7490(10) 0 F3 .1680(10) .9240(10) .5957(8) 0 F4 -.0010(10) .0190(10) .2350(10) 0 F5 .4858(9) .8266(9) .1770(8) 0 F6 .3200(10) .1740(10) .8250(10) 0 F7 .4330(10) .2810(10) .6733(9) 0 F8 .4790(10) .9183(9) .3132(9) 0 O1 .2424(9) .6622(7) .1296(7) 0 O2 .1818(8) .5182(7) .0400(6) 0 O3 .1752(8) .3107(6) .2084(7) 0 O4 .2200(8) .3271(7) .4010(7) 0 O5 .2657(8) .5461(7) .3505(7) 0 O11 .0316(8) .5541(8) .2944(8) 0 O12 .3979(7) .3939(7) .1574(7) 0 C1 .2830(10) .8610(10) .0010(10) 3 C2 .039(2) .8290(10) .0500(10) 3 C3 .397(2) .4900(10) -.166(2) 3 C4 .1490(10) .489(2) -.1440(10) 3 C5 .279(2) .1120(10) .1070(10) 3 C6 .1620(10) .1070(10) .3470(10) 3 C7 .473(2) .201(2) .411(2) 3 C8 .240(2) .1730(10) .5920(10) 3 C9 .189(2) .7760(10) .3770(10) 3 C10 .284(2) .594(2) .528(2) 3 B1 .133(2) .9000(10) .7130(10) 0 B2 .450(2) .176(2) .750(2) 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance U O1 2.379(5) U O2 2.401(5) U O3 2.365(5) U O4 2.397(5) U O5 2.372(5) U O11 1.775(5) U O12 1.779(5) S1 O1 1.538(5) S2 O2 1.543(5) S3 O3 1.531(5) S4 O4 1.528(5) S5 O5 1.520(5) F1 F2 2.220(10) F1 F3 2.244(9) F1 F4 2.186(9) F2 F3 2.180(10) F2 F4 2.170(10) F3 F4 2.190(10) F5 F6 2.210(10) F5 F7 2.254(9) F5 F8 2.276(9) F6 F7 2.240(10) F6 F8 2.220(10) F7 F8 2.190(10) S1 C1 1.814(9) S1 C2 1.814(9) S2 C3 1.796(9) S2 C4 1.813(9) S3 C5 1.799(9) S3 C6 1.798(8) S4 C7 1.807(9) S4 C8 1.789(8) S5 C9 1.724(9) S5 C10 1.790(10) F1 B1 1.360(10) F2 B1 1.340(10) F3 B1 1.320(10) F4 B1 1.370(10) F5 B2 1.390(10) F6 B2 1.390(10) F7 B2 1.360(10) F8 B2 1.33(2)