#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005228.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_2005228 loop_ _publ_author_name 'Koskenlinna, M.' 'Valkonen, J.' _publ_section_title ; Ammonium Uranyl Hydrogenselenite Selenite ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1857 _journal_page_last 1859 _journal_paper_doi 10.1107/S0108270196002053 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '(N H4)[U O2 (H Se O3) (Se O3)]' _chemical_formula_structural 'N H4 U O2 H Se O3 Se O3' _chemical_formula_sum 'H5 N O8 Se2 U' _chemical_formula_weight 542.99 _chemical_name_common 'Ammonium Uranyl Hydrogenselenite Selenite' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source ; International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2B and 2.3.1) ; _cell_angle_alpha 90 _cell_angle_beta 97.06(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.348(2) _cell_length_b 10.326(2) _cell_length_c 9.929(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 15 _cell_measurement_theta_min 6 _cell_volume 849.4(3) _computing_cell_refinement CAD4_Software _computing_data_collection CAD4_Software_(Enraf-Nonius,_1989) _computing_data_reduction PROCESS_MolEN_(Fair,_1990) _computing_molecular_graphics ORTEPII_(Johnson,_1976) _computing_publication_material CIF_MolEN _computing_structure_refinement LSFM_MolEN _computing_structure_solution Direct_methods_(MULTAN11/82,_Main_et_al.,_1982) _diffrn_measurement_device Enraf_Nonius_CAD4 _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source xray_tube _diffrn_radiation_type Mo_K\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 2605 _diffrn_reflns_theta_max 29.96 _diffrn_standards_decay_% 0.0 _diffrn_standards_interval_time 60 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 26.621 _exptl_absorpt_correction_T_max 0.190 _exptl_absorpt_correction_T_min 0.128 _exptl_absorpt_correction_type 'empirical via \y-scan (North, Phillips & Mathews, 1968) and spherical' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 4.25 _exptl_crystal_density_method none _exptl_crystal_description prism _exptl_crystal_F_000 944 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.263 _refine_diff_density_min -1.263 _refine_ls_extinction_coef 0.26E-06 _refine_ls_extinction_method isotropic_(Zachariasen,_1963) _refine_ls_goodness_of_fit_obs 0.503 _refine_ls_hydrogen_treatment H_atoms_not_included _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_reflns 1761 _refine_ls_R_factor_obs 0.028 _refine_ls_shift/esd_max 0.005 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\sF^2^+(0.02*F)^2^+1.00] (Killean & Lawrence, 1969)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.032 _reflns_number_observed 1761 _reflns_number_total 2605 _reflns_observed_criterion >3.0\s(I) _cod_data_source_file br1138.cif _cod_data_source_block NUSe _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\sF^2^+(0.02*F)^2^+1.00] (Killean & Lawrence, 1969)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\sF^2^+(0.02*F)^2^+1.00] (Killean & Lawrence, 1969)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'H5 N1 O8 Se2 U1' _cod_database_code 2005228 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z -1/2+x,-1/2-y,-1/2+z 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 U 0.01290(10) 0.01310(10) 0.01380(10) 0.00130(10) 0.00529(8) 0.00020(10) Se1 0.0160(3) 0.0159(3) 0.0150(3) -0.0003(3) 0.0056(3) 0.0010(3) Se2 0.0157(3) 0.0188(4) 0.0150(3) 0.0002(3) 0.0034(3) 0.0014(3) O1 0.017(2) 0.019(3) 0.026(3) 0.001(2) 0.012(2) 0.004(3) O2 0.026(3) 0.022(3) 0.022(3) 0.006(3) 0.014(2) -0.003(3) O3 0.023(3) 0.017(3) 0.020(3) -0.005(2) 0.009(2) 0.002(2) O4 0.028(3) 0.015(3) 0.035(3) 0.005(3) 0.017(2) 0.009(3) O5 0.017(3) 0.038(4) 0.019(3) -0.011(3) 0.003(2) -0.002(3) O6 0.028(3) 0.039(4) 0.030(3) 0.007(3) 0.005(3) -0.007(3) O7 0.024(3) 0.021(3) 0.025(3) 0.010(3) 0.002(3) 0.003(3) O8 0.020(3) 0.030(3) 0.029(3) 0.001(3) 0.003(2) 0.006(3) N 0.027(4) 0.040(5) 0.023(4) 0.006(4) 0.005(3) 0.003(4) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type U .86998(4) .20433(3) .18670(3) .0133(1) Uani Se1 .6112(1) .37437(8) .40524(8) .0157(3) Uani Se2 .4870(1) .02086(9) .18009(8) .0164(3) Uani O1 .5952(7) .3018(7) .5554(6) .020(3) Uani O2 .7934(8) .3143(7) .3761(6) .024(3) Uani O3 .6690(8) .5259(6) .4565(6) .020(3) Uani O4 .4610(8) -0.1079(6) .2777(7) .024(3) Uani O5 .6514(8) .0918(7) .2639(7) .023(3) Uani O6 .3476(9) .1240(8) .2418(8) .032(4) Uani O7 .9930(8) .1079(7) .3067(7) .023(3) Uani O8 .7354(8) .2937(7) .0700(7) .026(3) Uani N .777(1) .063(1) .5450(9) .029(4) Uani loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 U O2 4_665 . 138.6(2) no O1 U O3 4_665 2_645 73.1(2) no O1 U O4 4_665 2_655 67.6(2) no O1 U O5 4_665 . 147.4(2) no O1 U O7 4_665 . 85.6(3) no O1 U O8 4_665 . 97.7(3) no O2 U O3 . 2_645 147.1(2) no O2 U O4 . 2_655 72.8(2) no O2 U O5 . . 71.5(2) no O2 U O7 . . 85.7(3) no O2 U O8 . . 93.4(3) no O3 U O4 2_645 2_655 140.0(2) no O3 U O5 2_645 . 75.7(2) no O3 U O7 2_645 . 89.6(3) no O3 U O8 2_645 . 89.0(3) no O4 U O5 2_655 . 144.3(2) no O4 U O7 2_655 . 94.2(3) no O4 U O8 2_655 . 89.4(3) no O5 U O7 . . 85.0(3) no O5 U O8 . . 90.9(3) no O7 U O8 . . 175.9(3) no O1 Se1 O2 1_555 1_555 99.1(3) yes O1 Se1 O3 1_555 1_555 101.2(3) yes O2 Se1 O3 1_555 1_555 99.2(3) yes O4 Se2 O5 1_555 1_555 102.4(3) yes O4 Se2 O6 1_555 1_555 98.2(4) yes O5 Se2 O6 1_555 1_555 95.7(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag U O1 4_665 2.417(6) yes U O2 1_555 2.352(7) yes U O3 2_645 2.325(6) yes U O4 2_655 2.399(7) yes U O5 1_555 2.369(7) yes U O7 1_555 1.779(6) yes U O8 1_555 1.771(7) yes Se1 O1 1_555 1.688(6) yes Se1 O2 1_555 1.700(7) yes Se1 O3 1_555 1.697(6) yes Se2 O4 1_555 1.675(7) yes Se2 O5 1_555 1.683(6) yes Se2 O6 1_555 1.743(8) yes N O1 1_555 2.908(12) yes N O4 3_656 2.851(12) yes N O5 1_555 2.875(10) yes N O7 3_756 2.874(11) yes