#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308170.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_4308170 loop_ _publ_author_name 'Travis H. Bray' 'Jie Ling' 'Eun Sang Choi' 'James S. Brooks' 'James V. Beitz' 'Richard E. Sykora' 'Richard G. Haire' 'David M. Stanbury' 'Thomas E. Albrecht-Schmitt' _publ_section_title ; Critical Role of Water Content in the Formation and Reactivity of Uranium, Neptunium, and Plutonium Iodates under Hydrothermal Conditions: Implications for the Oxidative Dissolution of Spent Nuclear Fuel ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 3663 _journal_page_last 3668 _journal_volume 46 _journal_year 2007 _chemical_formula_moiety 'I4 O12 Pu' _chemical_formula_sum 'I4 O12 Pu' _chemical_formula_weight 941.61 _chemical_name_common 'Plutonium(IV) Iodate' _chemical_name_systematic ; ? ; _space_group_IT_number 86 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 9.8687(10) _cell_length_b 9.8687(10) _cell_length_c 5.2861(7) _cell_measurement_reflns_used 559 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 28.25 _cell_measurement_theta_min 2.92 _cell_volume 514.82(10) _computing_cell_refinement 'SMART, SAINT' _computing_data_collection SMART _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXP-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXCIF-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX' _diffrn_measurement_method '/w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0414 _diffrn_reflns_av_sigmaI/netI 0.0245 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 4925 _diffrn_reflns_theta_full 28.25 _diffrn_reflns_theta_max 28.25 _diffrn_reflns_theta_min 2.92 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count na _diffrn_standards_interval_time na _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 18.457 _exptl_absorpt_correction_T_max 0.8664 _exptl_absorpt_correction_T_min 0.5330 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details SHELXPREP _exptl_crystal_colour blue _exptl_crystal_density_diffrn 6.074 _exptl_crystal_density_meas nm _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 804 _exptl_crystal_size_max 0.039 _exptl_crystal_size_mid 0.008 _exptl_crystal_size_min 0.008 _refine_diff_density_max 1.199 _refine_diff_density_min -0.999 _refine_diff_density_rms 0.265 _refine_ls_extinction_coef 0.00033(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 40 _refine_ls_number_reflns 637 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.137 _refine_ls_R_factor_all 0.0338 _refine_ls_R_factor_gt 0.0266 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+4.6551P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.0467 _reflns_number_gt 559 _reflns_number_total 637 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic070170dsi20070130_120219.cif _[local]_cod_data_source_block p42n _[local]_cod_cif_authors_sg_H-M 'P 42/n' _cod_database_code 4308170 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -z-1/2' 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pu1 Pu -0.2500 0.7500 0.2500 0.00958(15) Uani 1 4 d S . . I1 I 0.02700(4) 0.75099(4) -0.21718(8) 0.01003(14) Uani 1 1 d . . . O1 O -0.0562(5) 0.8305(5) 0.0510(9) 0.0115(10) Uani 1 1 d . . . O2 O 0.1602(5) 0.8722(5) -0.2510(10) 0.0166(10) Uani 1 1 d . . . O3 O -0.0940(5) 0.8227(5) -0.4445(9) 0.0137(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pu1 0.01100(17) 0.01100(17) 0.0067(2) 0.000 0.000 0.000 I1 0.0096(2) 0.0095(2) 0.0110(2) 0.00002(15) 0.00024(16) 0.00025(14) O1 0.014(3) 0.010(2) 0.011(2) -0.0002(18) -0.0019(18) 0.0017(19) O2 0.010(2) 0.016(2) 0.024(3) 0.001(2) 0.001(2) -0.0052(18) O3 0.013(3) 0.016(3) 0.012(2) 0.0017(19) -0.0032(19) 0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pu Pu -9.4100 4.3056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Pu1 O1 101.83(9) 2_465 8_666 ? O1 Pu1 O1 126.1(2) 2_465 . ? O1 Pu1 O1 101.83(9) 8_666 . ? O1 Pu1 O1 101.83(9) 2_465 7_466 ? O1 Pu1 O1 126.1(2) 8_666 7_466 ? O1 Pu1 O1 101.83(9) . 7_466 ? O1 Pu1 O3 163.25(16) 2_465 1_556 ? O1 Pu1 O3 70.15(17) 8_666 1_556 ? O1 Pu1 O3 70.52(17) . 1_556 ? O1 Pu1 O3 73.47(17) 7_466 1_556 ? O1 Pu1 O3 73.47(17) 2_465 7_465 ? O1 Pu1 O3 163.25(16) 8_666 7_465 ? O1 Pu1 O3 70.15(17) . 7_465 ? O1 Pu1 O3 70.52(17) 7_466 7_465 ? O3 Pu1 O3 118.35(14) 1_556 7_465 ? O1 Pu1 O3 70.15(17) 2_465 8_665 ? O1 Pu1 O3 70.52(17) 8_666 8_665 ? O1 Pu1 O3 73.47(17) . 8_665 ? O1 Pu1 O3 163.25(16) 7_466 8_665 ? O3 Pu1 O3 118.35(14) 1_556 8_665 ? O3 Pu1 O3 92.9(2) 7_465 8_665 ? O1 Pu1 O3 70.52(17) 2_465 2_466 ? O1 Pu1 O3 73.47(17) 8_666 2_466 ? O1 Pu1 O3 163.25(16) . 2_466 ? O1 Pu1 O3 70.15(17) 7_466 2_466 ? O3 Pu1 O3 92.9(2) 1_556 2_466 ? O3 Pu1 O3 118.35(14) 7_465 2_466 ? O3 Pu1 O3 118.35(14) 8_665 2_466 ? O2 I1 O1 97.0(2) . . ? O2 I1 O3 98.9(2) . . ? O1 I1 O3 92.9(2) . . ? I1 O1 Pu1 125.3(2) . . ? I1 O3 Pu1 139.5(3) . 1_554 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pu1 O1 2.323(5) 2_465 ? Pu1 O1 2.323(5) 8_666 ? Pu1 O1 2.323(5) . ? Pu1 O1 2.323(5) 7_466 ? Pu1 O3 2.343(5) 1_556 ? Pu1 O3 2.343(5) 7_465 ? Pu1 O3 2.343(5) 8_665 ? Pu1 O3 2.343(5) 2_466 ? I1 O2 1.786(4) . ? I1 O1 1.817(5) . ? I1 O3 1.836(5) . ? O3 Pu1 2.343(5) 1_554 ?