#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000214.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_4000214 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_formula_sum ' C2 H7 N1 O5.50 S1 U0.50 ' _chemical_formula_moiety ' C2 H7 N1 O5.50 S1 U0.50 ' _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'C 1 2/c 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x+1/2,y+1/2,z' '-x+1/2,-y+1/2,-z' '-x,y,-z+1/2' 'x,-y,z+1/2' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 14.7676(3) _cell_length_b 7.6585(2) _cell_length_c 11.6807(2) _cell_angle_alpha 90 _cell_angle_beta 104.8369(16) _cell_angle_gamma 90 _cell_volume 1277.0 _chemical_formula_weight 284.16 _cell_measurement_reflns_used 1493 _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 0.40 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_max 0.08 _exptl_crystal_density_diffrn 2.956 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1015.448 _exptl_absorpt_coefficient_mu 13.098 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite ; COLLECT (Nonius BV, 1997) ; ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; ; STRUCTURE SOLUTION ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.12 _exptl_absorpt_correction_T_max 0.01 _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 2847 _reflns_number_total 1450 _diffrn_reflns_av_R_equivalents 0.02 _diffrn_measured_fraction_theta_max 0.990 _reflns_number_gt 1401 _diffrn_reflns_theta_min 5.15 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _reflns_limit_h_min -19 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 9 _reflns_limit_l_min 0 _reflns_limit_l_max 15 _refine_diff_density_min -0.82 _refine_diff_density_max 1.11 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 1401 _refine_ls_number_parameters 93 _refine_ls_R_factor_gt 0.0154 _refine_ls_wR_factor_ref 0.0328 _refine_ls_goodness_of_fit_ref 0.9048 _refine_ls_shift/su_max 0.000540 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 8.60 9.87 4.50 ; _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 0.5000 0.11595(2) 0.2500 0.0051 1.0000 Uani S1 S 0.56449(5) -0.2140(1) 0.06063(6) 0.0087 1.0000 Uani O1 O 0.37561(15) 0.1161(3) 0.20792(19) 0.0130 1.0000 Uani O2 O 0.50780(16) -0.1343(3) 0.1357(2) 0.0142 1.0000 Uani O5 O 0.64713(16) -0.1109(3) 0.0630(2) 0.0158 1.0000 Uani O4 O 0.5000 0.4350(5) 0.2500 0.0172 1.0000 Uani O3 O 0.50098(17) 0.2242(3) 0.4385(2) 0.0140 1.0000 Uani O6 O 0.58916(17) -0.3920(3) 0.1047(2) 0.0161 1.0000 Uani N1 N 0.7271(2) 0.4228(4) 0.0323(3) 0.0144 1.0000 Uani C2 C 0.6907(2) 0.3572(5) -0.0909(3) 0.0157 1.0000 Uani C1 C 0.7431(2) 0.2761(5) 0.1199(3) 0.0156 1.0000 Uani H3 H 0.7879 0.4853 0.0381 0.0074 1.0000 Uiso H2 H 0.6809 0.5076 0.0506 0.0074 1.0000 Uiso H6 H 0.6829 0.4570 -0.1479 0.0167 1.0000 Uiso H7 H 0.6279 0.3008 -0.0983 0.0167 1.0000 Uiso H4 H 0.7701 0.3233 0.2018 0.0177 1.0000 Uiso H5 H 0.6816 0.2180 0.1176 0.0177 1.0000 Uiso H1 H 0.5231 0.5071 0.1950 0.0500 1.0000 Uiso