#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000215.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_4000215 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_formula_sum 'C6 H16 N2 O11 S2 U' _[local]_cod_chemical_formula_sum_orig ' C6 H16 N2 O11 S2 U1 ' _chemical_formula_moiety ' C6 H16 N2 O11 S2 U1 ' _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 8.6480(1) _cell_length_b 7.7135(1) _cell_length_c 21.2554(3) _cell_angle_alpha 90 _cell_angle_beta 90.7254(9) _cell_angle_gamma 90 _cell_volume 1417.8 _chemical_formula_weight 594.36 _cell_measurement_reflns_used 3362 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description ' block ' _exptl_crystal_colour ' yellow ' _exptl_crystal_size_min 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_max 0.25 _exptl_crystal_density_diffrn 2.784 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1071.427 _exptl_absorpt_coefficient_mu 11.804 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SHELXS 86 (Sheldrick, 1986) ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.05 _exptl_absorpt_correction_T_max 0.05 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 6242 _reflns_number_total 3423 _diffrn_reflns_av_R_equivalents 0.02 _diffrn_measured_fraction_theta_max 1.000 _reflns_number_gt 2940 _diffrn_reflns_theta_min 5.11 _diffrn_reflns_theta_max 27.41 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min -11 _reflns_limit_h_max 11 _reflns_limit_k_min 0 _reflns_limit_k_max 9 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _refine_diff_density_min -1.35 _refine_diff_density_max 3.92 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 2940 _refine_ls_number_parameters 200 _refine_ls_R_factor_gt 0.0337 _refine_ls_wR_factor_ref 0.0566 _refine_ls_goodness_of_fit_ref 0.8324 _refine_ls_shift/su_max 0.000905 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 15.4 17.9 11.0 2.63 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type U1 U 0.64304(2) 0.10564(2) 0.873903(8) 0.0054 1.0000 Uani S1 S 0.38855(14) 0.21559(16) 1.00166(5) 0.0101 1.0000 Uani O3 O 0.6718(6) 0.4179(5) 0.87833(17) 0.0244 1.0000 Uani O1 O 0.4560(4) 0.1229(5) 0.83954(17) 0.0160 1.0000 Uani O8 O 0.2740(4) 0.1152(5) 0.96675(18) 0.0170 1.0000 Uani O2 O 0.8322(4) 0.0916(5) 0.90672(18) 0.0174 1.0000 Uani O4 O 0.5385(4) 0.2224(5) 0.96746(18) 0.0170 1.0000 Uani O9 O 0.3337(5) 0.3910(5) 1.01349(19) 0.0198 1.0000 Uani S2 S 0.62476(14) -0.25593(16) 0.75996(6) 0.0119 1.0000 Uani O6 O 0.6825(5) -0.1540(5) 0.81519(18) 0.0208 1.0000 Uani O5 O 0.5740(5) -0.1305(5) 0.93666(18) 0.0196 1.0000 Uani O7 O 0.7363(4) 0.2040(6) 0.77749(17) 0.0195 1.0000 Uani N1 N 0.7836(6) 0.1892(7) 0.0902(2) 0.0200 1.0000 Uani O10 O 0.5146(5) -0.1553(6) 0.7229(2) 0.0252 1.0000 Uani N2 N 0.9450(5) 0.3991(7) 0.1506(2) 0.0220 1.0000 Uani O11 O 0.5541(5) -0.4163(5) 0.78158(19) 0.0203 1.0000 Uani C1 C 0.8420(8) 0.1041(9) 0.1493(3) 0.0276 1.0000 Uani C6 C 0.7929(8) 0.480(1) 0.1358(4) 0.0373 1.0000 Uani C5 C 0.6880(7) 0.3448(8) 0.1055(3) 0.0229 1.0000 Uani C4 C 1.0266(8) 0.3494(11) 0.0922(3) 0.0362 1.0000 Uani C2 C 0.9214(9) 0.2409(9) 0.1898(3) 0.0336 1.0000 Uani C3 C 0.9157(8) 0.243(1) 0.0513(3) 0.0312 1.0000 Uani H3 H 0.9186(8) 0.0093(9) 0.1385(3) 0.0338 1.0000 Uiso H4 H 0.7548(8) 0.0496(9) 0.1730(3) 0.0338 1.0000 Uiso H13 H 0.8081(8) 0.580(1) 0.1061(4) 0.0469 1.0000 Uiso H14 H 0.7455(8) 0.525(1) 0.1754(4) 0.0469 1.0000 Uiso H11 H 0.6401(7) 0.3915(8) 0.0655(3) 0.0281 1.0000 Uiso H12 H 0.6036(7) 0.3110(8) 0.1348(3) 0.0281 1.0000 Uiso H9 H 1.1208(8) 0.2773(11) 0.1030(3) 0.0441 1.0000 Uiso H10 H 1.0609(8) 0.4551(11) 0.0688(3) 0.0441 1.0000 Uiso H5 H 1.0243(9) 0.1964(9) 0.2055(3) 0.0418 1.0000 Uiso H6 H 0.8555(9) 0.2690(9) 0.2268(3) 0.0418 1.0000 Uiso H7 H 0.9700(8) 0.137(1) 0.0341(3) 0.0383 1.0000 Uiso H8 H 0.8778(8) 0.315(1) 0.0145(3) 0.0383 1.0000 Uiso H16 H 1.0097(5) 0.4862(7) 0.1742(2) 0.0264 1.0000 Uiso H15 H 0.7177(6) 0.1036(7) 0.0664(2) 0.0243 1.0000 Uiso H1 H 0.6388(6) 0.4642(5) 0.83941(17) 0.0500 1.0000 Uiso H2 H 0.7076(6) 0.4677(5) 0.91617(17) 0.0297 1.0000 Uiso