#------------------------------------------------------------------------------ #$Date: 2011-02-11 12:52:00 +0200 (Fri, 11 Feb 2011) $ #$Revision: 10347 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4316838.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_4316838 loop_ _publ_author_name 'Chuan-Fu Sun' 'Chun-Li Hu' 'Xiang Xu' 'Jiang-Gao Mao' _publ_section_title ; Polar or Non-Polar? Syntheses, Crystal Structures, and Optical Properties of Three New Palladium(II) Iodates ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 9581 _journal_page_last 9589 _journal_volume 49 _journal_year 2010 _chemical_formula_moiety 'I2 O6 Pd' _chemical_formula_sum 'I2 O6 Pd' _chemical_formula_weight 456.22 _chemical_name_systematic ; ? ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _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 4 _cell_length_a 5.839(3) _cell_length_b 6.037(3) _cell_length_c 15.071(9) _cell_measurement_reflns_used 1139 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.4372 _cell_measurement_theta_min 2.7029 _cell_volume 531.3(5) _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 13.6612 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type Mercury2 _diffrn_measurement_method CCD_Profile_fitting _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 0.0530 _diffrn_reflns_av_sigmaI/netI 0.0416 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 3503 _diffrn_reflns_theta_full 27.43 _diffrn_reflns_theta_max 27.43 _diffrn_reflns_theta_min 2.70 _exptl_absorpt_coefficient_mu 15.070 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7291 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_process_details crystalclear _exptl_crystal_colour red _exptl_crystal_density_diffrn 5.704 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 800 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.387 _refine_diff_density_min -2.152 _refine_diff_density_rms 0.396 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 43 _refine_ls_number_reflns 594 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0310 _refine_ls_R_factor_gt 0.0263 _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^)+(0.0263P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0583 _refine_ls_wR_factor_ref 0.0600 _reflns_number_gt 515 _reflns_number_total 594 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic101370v_si_001_1.cif _[local]_cod_data_source_block Pd(IO3)2 _cod_database_code 4316838 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, 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 Pd1 Pd 0.5000 -1.0000 0.0000 0.01097(19) Uani 1 2 d S . . I1 I 0.53689(7) -0.59053(7) -0.15141(3) 0.01077(16) Uani 1 1 d . . . O1 O 0.3787(8) -0.8284(8) -0.1045(3) 0.0160(10) Uani 1 1 d . . . O2 O 0.7551(8) -0.7341(8) -0.2141(3) 0.0177(10) Uani 1 1 d . . . O3 O 0.6838(7) -0.5044(8) -0.0520(3) 0.0177(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 Pd1 0.0096(3) 0.0114(4) 0.0119(4) 0.0009(3) 0.0001(2) 0.0000(3) I1 0.0091(2) 0.0098(3) 0.0134(3) 0.00053(17) -0.00006(15) 0.00063(14) O1 0.013(2) 0.018(2) 0.017(3) 0.004(2) -0.0005(19) -0.0031(19) O2 0.016(2) 0.018(3) 0.019(3) 0.000(2) 0.0054(19) 0.0046(19) O3 0.008(2) 0.027(3) 0.018(3) -0.002(2) -0.0007(18) 0.0007(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 '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 O3 Pd1 O3 180.0(3) 3_435 7_755 ? O3 Pd1 O1 91.45(19) 3_435 5_635 ? O3 Pd1 O1 88.55(19) 7_755 5_635 ? O3 Pd1 O1 88.55(19) 3_435 . ? O3 Pd1 O1 91.45(19) 7_755 . ? O1 Pd1 O1 180.0(3) 5_635 . ? O3 Pd1 I1 71.74(14) 3_435 5_635 ? O3 Pd1 I1 108.26(14) 7_755 5_635 ? O1 Pd1 I1 27.85(13) 5_635 5_635 ? O1 Pd1 I1 152.15(13) . 5_635 ? O3 Pd1 I1 108.26(14) 3_435 . ? O3 Pd1 I1 71.74(14) 7_755 . ? O1 Pd1 I1 152.15(13) 5_635 . ? O1 Pd1 I1 27.85(13) . . ? I1 Pd1 I1 180.000(14) 5_635 . ? O3 I1 O2 103.7(2) . . ? O3 I1 O1 98.3(2) . . ? O2 I1 O1 100.4(2) . . ? O3 I1 Pd1 71.29(16) . . ? O2 I1 Pd1 92.70(16) . . ? O1 I1 Pd1 30.59(14) . . ? I1 O1 Pd1 121.6(2) . . ? I1 O3 Pd1 140.0(3) . 3_535 ? 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 Pd1 O3 2.005(4) 3_435 ? Pd1 O3 2.005(4) 7_755 ? Pd1 O1 2.013(5) 5_635 ? Pd1 O1 2.013(5) . ? Pd1 I1 3.3710(14) 5_635 ? Pd1 I1 3.3710(14) . ? I1 O3 1.804(5) . ? I1 O2 1.807(5) . ? I1 O1 1.848(5) . ? O3 Pd1 2.005(4) 3_535 ?