#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009102.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_2009102 loop_ _publ_author_name 'Adams, S.' 'Preusser, A.' _publ_section_title ; Silver-ion conduction pathways in Ag~5~IP~2~O~7~ ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1741 _journal_page_last 1743 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac 'Ag5 I P2 O7' _chemical_formula_moiety 'Ag5 I O7 P2' _chemical_formula_sum 'Ag5 I O7 P2' _chemical_formula_weight 840.19 _chemical_melting_point 583 _chemical_name_common 'silver iododiphosphate' _chemical_name_systematic ; ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.124(4) _cell_length_b 7.7920(18) _cell_length_c 13.059(4) _cell_measurement_reflns_used 118 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 17.97 _cell_measurement_theta_min 13.08 _cell_volume 928.4(5) _computing_cell_refinement DIF4 _computing_data_collection 'DIF4 (Stoe & Cie, 1992a)' _computing_data_reduction 'REDU4 (Stoe & Cie, 1992b) ' _computing_molecular_graphics ; ORTEPIII (Burnett & Johnson, 1996) and CERIUS^2^ (Molecular Simulations, 1995) ; _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Stoe AED' _diffrn_measurement_method \w-\q _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 0.039 _diffrn_reflns_av_sigmaI/netI 0.0404 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 6643 _diffrn_reflns_theta_full 30.02 _diffrn_reflns_theta_max 30.02 _diffrn_reflns_theta_min 2.72 _diffrn_standards_decay_% 3.4 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 14.037 _exptl_absorpt_correction_T_max 0.067 _exptl_absorpt_correction_T_min 0.028 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(EMPIR; Stoe & Cie, 1989)' _exptl_crystal_colour 'light yellow' _exptl_crystal_density_diffrn 6.011 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1508 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.971 _refine_diff_density_min -0.912 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack -0.02(4) _refine_ls_extinction_coef 0.00613(18) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 155 _refine_ls_number_reflns 2713 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.118 _refine_ls_R_factor_all 0.028 _refine_ls_R_factor_gt 0.025 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^+2.7503P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.063 _reflns_number_gt 2575 _reflns_number_total 2713 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br1248.cif _[local]_cod_data_source_block ag5ip2o7 _[local]_cod_cif_authors_sg_H-M 'P21 21 21' _cod_original_cell_volume 928.3(5) _cod_database_code 2009102 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Ag1 0.74939(6) -0.10985(8) 0.87874(4) 0.03478(14) Uani d . 1 Ag Ag2 0.20377(6) -0.08307(8) 0.71311(4) 0.03065(12) Uani d . 1 Ag Ag3 0.03764(6) -0.04871(8) 1.04207(4) 0.03352(14) Uani d . 1 Ag Ag4a 0.7673(9) 0.0945(5) 0.6710(5) 0.0319(7) Uani d P 0.50 Ag Ag4b 0.7876(9) 0.0996(7) 0.6676(5) 0.0450(13) Uani d P 0.50 Ag Ag5a 0.1653(8) 0.2919(11) 0.9823(6) 0.0379(10) Uani d P 0.50 Ag Ag5b 0.1781(8) 0.2958(11) 0.9900(5) 0.0429(14) Uani d P 0.50 Ag I 0.99079(4) 0.08704(6) 0.82780(3) 0.02622(10) Uani d . 1 I P1 0.39577(15) -0.0640(2) 0.97254(11) 0.0169(3) Uani d . 1 P P2 0.44390(16) 0.1995(2) 0.81053(10) 0.0180(3) Uani d . 1 P O1 0.3896(5) 0.0170(6) 0.8588(3) 0.0197(8) Uani d . 1 O O2 0.3424(5) -0.2472(6) 0.9592(3) 0.0252(9) Uani d . 1 O O3 0.5523(4) -0.0560(6) 1.0095(3) 0.0226(9) Uani d . 1 O O4 0.2897(5) 0.0397(7) 1.0363(4) 0.0263(9) Uani d . 1 O O5 0.6102(5) 0.1986(8) 0.8186(4) 0.0302(11) Uani d . 1 O O6 0.3744(5) 0.3417(6) 0.8741(4) 0.0247(9) Uani d . 1 O O7 0.3840(5) 0.1851(7) 0.7029(3) 0.0243(9) Uani d . 1 O 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 Ag1 0.0344(3) 0.0351(3) 0.0348(2) -0.0077(2) -0.0011(2) -0.0005(2) Ag2 0.0347(2) 0.0310(3) 0.0262(2) 0.0006(2) 0.00314(17) -0.0011(2) Ag3 0.0320(2) 0.0306(3) 0.0379(3) -0.0056(2) 0.0005(2) 0.0041(2) Ag4a 0.0410(15) 0.0218(11) 0.0328(13) -0.0009(8) -0.0116(9) -0.0010(9) Ag4b 0.049(2) 0.061(2) 0.0249(11) 0.0132(14) -0.0116(11) -0.0094(14) Ag5a 0.0393(12) 0.0250(18) 0.0494(16) 0.0083(10) 0.0059(10) -0.0002(12) Ag5b 0.050(2) 0.030(2) 0.0485(18) 0.0177(17) 0.031(2) 0.0117(16) I 0.02262(16) 0.0289(2) 0.02718(17) 0.00087(15) -0.00080(13) -0.00039(18) P1 0.0182(5) 0.0148(6) 0.0177(5) -0.0004(5) 0.0007(4) -0.0001(6) P2 0.0225(6) 0.0146(6) 0.0168(5) -0.0008(5) -0.0006(5) -0.0005(5) O1 0.0233(19) 0.020(2) 0.0161(16) -0.0026(16) -0.0009(14) 0.0028(16) O2 0.031(2) 0.020(2) 0.0243(18) -0.0071(17) 0.0003(18) -0.0004(19) O3 0.0173(17) 0.028(2) 0.0224(17) -0.0030(17) 0.0004(15) 0.0048(19) O4 0.025(2) 0.028(2) 0.0263(19) 0.0069(17) 0.0048(17) -0.0010(19) O5 0.022(2) 0.031(3) 0.038(3) -0.0025(19) 0.0027(19) 0.004(2) O6 0.032(2) 0.0129(19) 0.029(2) 0.0007(17) 0.0059(19) -0.0053(18) O7 0.032(2) 0.026(2) 0.0146(17) 0.0018(19) -0.0015(16) -0.0001(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.8971 1.1015 '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' P P 0.1023 0.0942 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O7 Ag1 O3 3_646 . 93.04(16) no O7 Ag1 O2 3_646 4_547 105.18(17) no O3 Ag1 O2 . 4_547 75.29(15) no O7 Ag1 I 3_646 . 134.68(12) no O3 Ag1 I . . 129.80(11) no O2 Ag1 I 4_547 . 100.24(12) no O7 Ag1 O5 3_646 . 103.08(16) no O3 Ag1 O5 . . 74.08(15) no O2 Ag1 O5 4_547 . 138.96(16) no I Ag1 O5 . . 79.61(10) no O7 Ag1 Ag5b 3_646 4_557 135.35(19) no O3 Ag1 Ag5b . 4_557 48.22(19) no O2 Ag1 Ag5b 4_547 4_557 87.41(16) no I Ag1 Ag5b . 4_557 81.96(16) no O5 Ag1 Ag5b . 4_557 51.70(16) no O7 Ag1 Ag4a 3_646 . 88.80(15) no O3 Ag1 Ag4a . . 122.51(17) no O2 Ag1 Ag4a 4_547 . 157.34(18) no I Ag1 Ag4a . . 58.06(13) no O5 Ag1 Ag4a . . 49.82(16) no Ag5b Ag1 Ag4a 4_557 . 95.11(18) no O7 Ag1 Ag5a 3_646 4_557 133.56(19) no O3 Ag1 Ag5a . 4_557 46.1(2) no O2 Ag1 Ag5a 4_547 4_557 86.93(17) no I Ag1 Ag5a . 4_557 84.07(16) no O5 Ag1 Ag5a . 4_557 52.08(17) no Ag5b Ag1 Ag5a 4_557 4_557 2.1(3) no Ag4a Ag1 Ag5a . 4_557 96.34(18) no O4 Ag2 O5 2_554 3_646 85.14(17) no O4 Ag2 O7 2_554 . 79.69(16) no O5 Ag2 O7 3_646 . 96.27(16) no O4 Ag2 O1 2_554 . 130.36(15) no O5 Ag2 O1 3_646 . 83.25(16) no O7 Ag2 O1 . . 54.07(13) no O4 Ag2 I 2_554 1_455 118.71(12) no O5 Ag2 I 3_646 1_455 155.21(13) no O7 Ag2 I . 1_455 94.82(11) no O1 Ag2 I . 1_455 85.45(10) no O4 Ag2 Ag4b 2_554 3_646 130.45(18) no O5 Ag2 Ag4b 3_646 3_646 58.8(2) no O7 Ag2 Ag4b . 3_646 132.37(18) no O1 Ag2 Ag4b . 3_646 81.37(16) no I Ag2 Ag4b 1_455 3_646 97.74(15) no O4 Ag2 Ag4a 2_554 3_646 129.01(17) no O5 Ag2 Ag4a 3_646 3_646 55.2(2) no O7 Ag2 Ag4a . 3_646 129.80(17) no O1 Ag2 Ag4a . 3_646 79.96(15) no I Ag2 Ag4a 1_455 3_646 101.07(15) no Ag4b Ag2 Ag4a 3_646 3_646 3.8(3) no O4 Ag2 I 2_554 3_646 88.00(13) no O5 Ag2 I 3_646 3_646 78.20(13) no O7 Ag2 I . 3_646 166.94(10) no O1 Ag2 I . 3_646 135.55(10) no I Ag2 I 1_455 3_646 94.92(3) no Ag4b Ag2 I 3_646 3_646 54.46(13) no Ag4a Ag2 I 3_646 3_646 56.27(13) no O2 Ag3 O4 4_447 . 154.83(16) no O2 Ag3 O6 4_447 4_457 89.32(16) no O4 Ag3 O6 . 4_457 113.99(17) no O2 Ag3 O7 4_447 2 86.27(16) no O4 Ag3 O7 . 2 82.66(17) no O6 Ag3 O7 4_457 2 94.56(16) no O2 Ag3 Ag5a 4_447 . 151.2(2) no O4 Ag3 Ag5a . . 50.7(2) no O6 Ag3 Ag5a 4_457 . 76.71(18) no O7 Ag3 Ag5a 2 . 119.4(2) no O2 Ag3 I 4_447 1_455 96.97(11) no O4 Ag3 I . 1_455 90.35(12) no O6 Ag3 I 4_457 1_455 95.58(12) no O7 Ag3 I 2 1_455 169.39(11) no Ag5a Ag3 I . 1_455 60.30(16) no O2 Ag3 Ag5b 4_447 . 153.9(2) no O4 Ag3 Ag5b . . 48.6(2) no O6 Ag3 Ag5b 4_457 . 77.04(17) no O7 Ag3 Ag5b 2 . 116.6(2) no Ag5a Ag3 Ag5b . . 2.8(3) no I Ag3 Ag5b 1_455 . 62.95(15) no O2 Ag4a O6 3_656 3_646 91.4(3) no O2 Ag4a O5 3_656 . 98.2(3) no O6 Ag4a O5 3_646 . 98.2(3) no O2 Ag4a O3 3_656 2_654 75.5(2) no O6 Ag4a O3 3_646 2_654 92.6(2) no O5 Ag4a O3 . 2_654 167.7(2) no O2 Ag4a I 3_656 . 146.3(2) no O6 Ag4a I 3_646 . 122.1(2) no O5 Ag4a I . . 82.4(2) no O3 Ag4a I 2_654 . 97.0(3) no O2 Ag4a Ag2 3_656 3_656 87.81(17) no O6 Ag4a Ag2 3_646 3_656 149.8(4) no O5 Ag4a Ag2 . 3_656 52.21(16) no O3 Ag4a Ag2 2_654 3_656 116.3(2) no I Ag4a Ag2 . 3_656 65.79(12) no O2 Ag4a Ag1 3_656 . 151.0(4) no O6 Ag4a Ag1 3_646 . 76.77(18) no O5 Ag4a Ag1 . . 58.52(19) no O3 Ag4a Ag1 2_654 . 130.6(2) no I Ag4a Ag1 . . 54.30(10) no Ag2 Ag4a Ag1 3_656 . 89.63(17) no O2 Ag4a Ag5a 3_656 3_646 90.9(3) no O6 Ag4a Ag5a 3_646 3_646 49.0(2) no O5 Ag4a Ag5a . 3_646 146.3(3) no O3 Ag4a Ag5a 2_654 3_646 45.6(2) no I Ag4a Ag5a . 3_646 107.3(3) no Ag2 Ag4a Ag5a 3_656 3_646 161.2(3) no Ag1 Ag4a Ag5a . 3_646 100.31(18) no O2 Ag4a Ag5b 3_656 3_646 88.4(3) no O6 Ag4a Ag5b 3_646 3_646 47.8(2) no O5 Ag4a Ag5b . 3_646 145.7(3) no O3 Ag4a Ag5b 2_654 3_646 45.86(19) no I Ag4a Ag5b . 3_646 110.1(3) no Ag2 Ag4a Ag5b 3_656 3_646 162.1(3) no Ag1 Ag4a Ag5b . 3_646 102.01(18) no Ag5a Ag4a Ag5b 3_646 3_646 2.8(3) no O2 Ag4b O3 3_656 2_654 77.7(2) no O2 Ag4b O6 3_656 3_646 87.6(3) no O3 Ag4b O6 2_654 3_646 93.1(2) no O2 Ag4b O5 3_656 . 93.9(3) no O3 Ag4b O5 2_654 . 170.0(3) no O6 Ag4b O5 3_646 . 91.9(3) no O2 Ag4b I 3_656 . 151.1(3) no O3 Ag4b I 2_654 . 102.8(3) no O6 Ag4b I 3_646 . 121.0(2) no O5 Ag4b I . . 81.9(2) no O2 Ag4b Ag2 3_656 3_656 87.7(2) no O3 Ag4b Ag2 2_654 3_656 121.9(3) no O6 Ag4b Ag2 3_646 3_656 142.6(3) no O5 Ag4b Ag2 . 3_656 51.50(16) no I Ag4b Ag2 . 3_656 67.25(13) no O2 Ag4b Ag5a 3_656 3_646 91.0(3) no O3 Ag4b Ag5a 2_654 3_646 46.5(2) no O6 Ag4b Ag5a 3_646 3_646 48.9(2) no O5 Ag4b Ag5a . 3_646 140.3(3) no I Ag4b Ag5a . 3_646 110.5(3) no Ag2 Ag4b Ag5a 3_656 3_646 168.2(3) no O2 Ag4b Ag5b 3_656 3_646 88.4(3) no O3 Ag4b Ag5b 2_654 3_646 46.75(19) no O6 Ag4b Ag5b 3_646 3_646 47.73(19) no O5 Ag4b Ag5b . 3_646 139.5(3) no I Ag4b Ag5b . 3_646 113.4(3) no Ag2 Ag4b Ag5b 3_656 3_646 168.6(3) no Ag5a Ag4b Ag5b 3_646 3_646 2.8(3) no O3 Ag5a O4 4_457 . 159.8(4) no O3 Ag5a O6 4_457 . 103.8(4) no O4 Ag5a O6 . . 85.9(3) no O3 Ag5a O5 4_457 4_457 81.0(3) no O4 Ag5a O5 . 4_457 79.8(3) no O6 Ag5a O5 . 4_457 136.3(4) no O3 Ag5a Ag3 4_457 . 127.2(3) no O4 Ag5a Ag3 . . 51.5(2) no O6 Ag5a Ag3 . . 127.1(3) no O5 Ag5a Ag3 4_457 . 72.3(2) no O3 Ag5a I 4_457 1_455 105.5(3) no O4 Ag5a I . 1_455 90.7(3) no O6 Ag5a I . 1_455 96.3(3) no O5 Ag5a I 4_457 1_455 124.7(3) no Ag3 Ag5a I . 1_455 60.18(16) no O3 Ag5a Ag4b 4_457 3_656 53.5(2) no O4 Ag5a Ag4b . 3_656 139.0(3) no O6 Ag5a Ag4b . 3_656 53.1(2) no O5 Ag5a Ag4b 4_457 3_656 128.3(4) no Ag3 Ag5a Ag4b . 3_656 153.5(3) no I Ag5a Ag4b 1_455 3_656 93.4(3) no O3 Ag5a Ag4a 4_457 3_656 56.6(2) no O4 Ag5a Ag4a . 3_656 135.5(3) no O6 Ag5a Ag4a . 3_656 49.6(2) no O5 Ag5a Ag4a 4_457 3_656 129.7(4) no Ag3 Ag5a Ag4a . 3_656 154.4(3) no I Ag5a Ag4a 1_455 3_656 94.2(2) no Ag4b Ag5a Ag4a 3_656 3_656 3.5(3) no O3 Ag5a Ag1 4_457 4_457 51.9(2) no O4 Ag5a Ag1 . 4_457 111.2(3) no O6 Ag5a Ag1 . 4_457 91.0(3) no O5 Ag5a Ag1 4_457 4_457 57.4(2) no Ag3 Ag5a Ag1 . 4_457 129.6(2) no I Ag5a Ag1 1_455 4_457 157.3(3) no Ag4b Ag5a Ag1 3_656 4_457 74.1(2) no Ag4a Ag5a Ag1 3_656 4_457 74.4(2) no O4 Ag5b O3 . 4_457 164.6(3) no O4 Ag5b O6 . . 88.0(3) no O3 Ag5b O6 4_457 . 104.0(3) no O4 Ag5b O5 . 4_457 82.4(3) no O3 Ag5b O5 4_457 4_457 82.2(3) no O6 Ag5b O5 . 4_457 143.0(4) no O4 Ag5b Ag3 . . 50.9(2) no O3 Ag5b Ag3 4_457 . 123.9(3) no O6 Ag5b Ag3 . . 126.3(3) no O5 Ag5b Ag3 4_457 . 72.4(2) no O4 Ag5b Ag1 . 4_457 116.7(3) no O3 Ag5b Ag1 4_457 4_457 53.6(2) no O6 Ag5b Ag1 . 4_457 94.4(3) no O5 Ag5b Ag1 4_457 4_457 59.6(2) no Ag3 Ag5b Ag1 . 4_457 132.0(2) no O4 Ag5b Ag4b . 3_656 140.6(3) no O3 Ag5b Ag4b 4_457 3_656 52.9(2) no O6 Ag5b Ag4b . 3_656 52.8(2) no O5 Ag5b Ag4b 4_457 3_656 130.2(3) no Ag3 Ag5b Ag4b . 3_656 147.9(3) no Ag1 Ag5b Ag4b 4_457 3_656 75.2(2) no O4 Ag5b I . 1_455 88.2(3) no O3 Ag5b I 4_457 1_455 100.5(3) no O6 Ag5b I . 1_455 93.3(3) no O5 Ag5b I 4_457 1_455 121.8(3) no Ag3 Ag5b I . 1_455 58.07(15) no Ag1 Ag5b I 4_457 1_455 154.1(3) no Ag4b Ag5b I 3_656 1_455 90.1(2) no O4 Ag5b Ag4a . 3_656 137.2(3) no O3 Ag5b Ag4a 4_457 3_656 56.0(2) no O6 Ag5b Ag4a . 3_656 49.4(2) no O5 Ag5b Ag4a 4_457 3_656 131.9(3) no Ag3 Ag5b Ag4a . 3_656 149.1(3) no Ag1 Ag5b Ag4a 4_457 3_656 75.6(2) no Ag4b Ag5b Ag4a 3_656 3_656 3.5(3) no I Ag5b Ag4a 1_455 3_656 91.0(2) no Ag1 I Ag2 . 1_655 114.86(3) no Ag1 I Ag4b . . 70.81(15) no Ag2 I Ag4b 1_655 . 94.41(16) no Ag1 I Ag4a . . 67.64(13) no Ag2 I Ag4a 1_655 . 96.94(15) no Ag4b I Ag4a . . 3.4(3) no Ag1 I Ag3 . 1_655 72.28(2) no Ag2 I Ag3 1_655 1_655 103.44(3) no Ag4b I Ag3 . 1_655 142.99(15) no Ag4a I Ag3 . 1_655 139.71(14) no Ag1 I Ag5a . 1_655 123.46(13) no Ag2 I Ag5a 1_655 1_655 104.02(14) no Ag4b I Ag5a . 1_655 146.0(2) no Ag4a I Ag5a . 1_655 146.42(19) no Ag3 I Ag5a 1_655 1_655 59.51(16) no Ag1 I Ag5b . 1_655 123.58(10) no Ag2 I Ag5b 1_655 1_655 103.13(12) no Ag4b I Ag5b . 1_655 147.04(19) no Ag4a I Ag5b . 1_655 147.48(18) no Ag3 I Ag5b 1_655 1_655 58.98(13) no Ag5a I Ag5b 1_655 1_655 1.1(3) no Ag1 I Ag2 . 3_656 92.55(3) no Ag2 I Ag2 1_655 3_656 133.26(2) no Ag4b I Ag2 . 3_656 58.29(13) no Ag4a I Ag2 . 3_656 57.93(9) no Ag3 I Ag2 1_655 3_656 121.28(2) no Ag5a I Ag2 1_655 3_656 88.82(17) no Ag5b I Ag2 1_655 3_656 89.91(16) no O3 P1 O4 . . 114.1(3) no O3 P1 O2 . . 112.3(3) no O4 P1 O2 . . 111.1(3) no O3 P1 O1 . . 108.1(2) no O4 P1 O1 . . 106.0(3) no O2 P1 O1 . . 104.5(2) no O7 P2 O5 . . 115.1(3) no O7 P2 O6 . . 114.2(3) no O5 P2 O6 . . 112.4(3) no O7 P2 O1 . . 100.7(3) no O5 P2 O1 . . 105.8(3) no O6 P2 O1 . . 107.3(3) no P1 O1 P2 . . 133.2(3) yes P1 O1 O7 . . 170.2(3) no P2 O1 O7 . . 37.85(15) no P1 O1 O2 . . 36.39(15) no P2 O1 O2 . . 168.7(3) no O7 O1 O2 . . 152.9(3) no P1 O1 O4 . . 35.58(15) no P2 O1 O4 . . 114.1(3) no O7 O1 O4 . . 137.3(3) no O2 O1 O4 . . 60.31(19) no P1 O1 Ag2 . . 124.4(2) no P2 O1 Ag2 . . 99.91(19) no O7 O1 Ag2 . . 62.91(16) no O2 O1 Ag2 . . 91.38(18) no O4 O1 Ag2 . . 116.8(2) no P1 O2 Ag4a . 3_646 136.1(3) no P1 O2 Ag4b . 3_646 135.8(3) no Ag4a O2 Ag4b 3_646 3_646 4.7(4) no P1 O2 Ag3 . 4_547 112.8(3) no Ag4a O2 Ag3 3_646 4_547 87.9(2) no Ag4b O2 Ag3 3_646 4_547 91.9(2) no P1 O2 O1 . . 39.11(16) no Ag4a O2 O1 3_646 . 97.4(2) no Ag4b O2 O1 3_646 . 97.8(2) no Ag3 O2 O1 4_547 . 114.8(2) no P1 O2 O4 . . 34.34(16) no Ag4a O2 O4 3_646 . 133.3(3) no Ag4b O2 O4 3_646 . 129.7(3) no Ag3 O2 O4 4_547 . 137.9(2) no O1 O2 O4 . . 60.22(19) no P1 O2 Ag1 . 4_447 115.1(2) no Ag4a O2 Ag1 3_646 4_447 103.5(2) no Ag4b O2 Ag1 3_646 4_447 101.3(2) no Ag3 O2 Ag1 4_547 4_447 87.87(16) no O1 O2 Ag1 . 4_447 149.7(2) no O4 O2 Ag1 . 4_447 89.54(19) no P1 O3 Ag5a . 4_557 118.4(3) no P1 O3 Ag5b . 4_557 120.2(3) no Ag5a O3 Ag5b 4_557 4_557 3.8(4) no P1 O3 Ag1 . . 116.9(2) no Ag5a O3 Ag1 4_557 . 82.0(3) no Ag5b O3 Ag1 4_557 . 78.2(2) no P1 O3 Ag4b . 2_655 142.6(3) no Ag5a O3 Ag4b 4_557 2_655 79.9(2) no Ag5b O3 Ag4b 4_557 2_655 80.3(2) no Ag1 O3 Ag4b . 2_655 96.8(2) no P1 O3 Ag4a . 2_655 145.5(3) no Ag5a O3 Ag4a 4_557 2_655 77.9(2) no Ag5b O3 Ag4a 4_557 2_655 78.1(2) no Ag1 O3 Ag4a . 2_655 94.4(2) no Ag4b O3 Ag4a 2_655 2_655 2.9(3) no P1 O4 Ag5b . . 126.7(3) no P1 O4 Ag2 . 2 127.3(3) no Ag5b O4 Ag2 . 2 98.3(2) no P1 O4 Ag5a . . 125.8(3) no Ag5b O4 Ag5a . . 3.6(4) no Ag2 O4 Ag5a 2 . 100.7(3) no P1 O4 Ag3 . . 118.5(3) no Ag5b O4 Ag3 . . 80.5(2) no Ag2 O4 Ag3 2 . 92.02(16) no Ag5a O4 Ag3 . . 77.8(2) no P1 O4 O2 . . 34.53(17) no Ag5b O4 O2 . . 138.5(3) no Ag2 O4 O2 2 . 121.6(2) no Ag5a O4 O2 . . 135.4(3) no Ag3 O4 O2 . . 86.6(2) no P1 O4 O1 . . 38.43(16) no Ag5b O4 O1 . . 88.8(2) no Ag2 O4 O1 2 . 156.8(2) no Ag5a O4 O1 . . 87.6(2) no Ag3 O4 O1 . . 111.0(2) no O2 O4 O1 . . 59.47(18) no P2 O5 Ag2 . 3_656 132.8(3) no P2 O5 Ag4a . . 120.9(3) no Ag2 O5 Ag4a 3_656 . 72.57(18) no P2 O5 Ag5b . 4_557 107.9(3) no Ag2 O5 Ag5b 3_656 4_557 89.2(3) no Ag4a O5 Ag5b . 4_557 127.4(3) no P2 O5 Ag5a . 4_557 104.9(3) no Ag2 O5 Ag5a 3_656 4_557 90.8(3) no Ag4a O5 Ag5a . 4_557 130.4(3) no Ag5b O5 Ag5a 4_557 4_557 3.1(3) no P2 O5 Ag4b . . 123.8(3) no Ag2 O5 Ag4b 3_656 . 69.73(18) no Ag4a O5 Ag4b . . 3.2(3) no Ag5b O5 Ag4b 4_557 . 125.2(3) no Ag5a O5 Ag4b 4_557 . 128.2(3) no P2 O5 Ag1 . . 118.1(3) no Ag2 O5 Ag1 3_656 . 109.09(17) no Ag4a O5 Ag1 . . 71.66(18) no Ag5b O5 Ag1 4_557 . 68.7(2) no Ag5a O5 Ag1 4_557 . 70.5(2) no Ag4b O5 Ag1 . . 71.74(18) no P2 O6 Ag5b . . 123.6(3) no P2 O6 Ag5a . . 122.2(3) no Ag5b O6 Ag5a . . 3.7(4) no P2 O6 Ag4a . 3_656 132.8(3) no Ag5b O6 Ag4a . 3_656 82.8(3) no Ag5a O6 Ag4a . 3_656 81.4(3) no P2 O6 Ag3 . 4_557 118.0(3) no Ag5b O6 Ag3 . 4_557 105.8(3) no Ag5a O6 Ag3 . 4_557 109.0(3) no Ag4a O6 Ag3 3_656 4_557 84.1(2) no P2 O6 Ag4b . 3_656 134.2(3) no Ag5b O6 Ag4b . 3_656 79.5(3) no Ag5a O6 Ag4b . 3_656 78.1(3) no Ag4a O6 Ag4b 3_656 3_656 3.4(4) no Ag3 O6 Ag4b 4_557 3_656 85.9(2) no P2 O7 Ag1 . 3_656 125.3(3) no P2 O7 O1 . . 41.50(17) no Ag1 O7 O1 3_656 . 141.8(2) no P2 O7 Ag3 . 2_554 136.1(3) no Ag1 O7 Ag3 3_656 2_554 93.36(15) no O1 O7 Ag3 . 2_554 118.5(2) no P2 O7 Ag2 . . 103.6(2) no Ag1 O7 Ag2 3_656 . 104.15(18) no O1 O7 Ag2 . . 63.02(16) no Ag3 O7 Ag2 2_554 . 83.28(15) no 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 Ag1 O7 3_646 2.274(5) yes Ag1 O3 . 2.515(4) yes Ag1 O2 4_547 2.538(5) yes Ag1 I . 2.7653(11) yes Ag1 O5 . 2.830(6) yes Ag1 Ag5b 4_557 3.057(8) no Ag1 Ag4a . 3.149(6) no Ag1 Ag5a 4_557 3.166(8) no Ag2 O4 2_554 2.334(5) yes Ag2 O5 3_646 2.439(5) yes Ag2 O7 . 2.662(5) yes Ag2 O1 . 2.665(4) yes Ag2 I 1_455 2.7885(10) yes Ag2 Ag4b 3_646 2.923(6) no Ag2 Ag4a 3_646 2.945(5) no Ag2 I 3_646 3.1692(10) yes Ag3 O2 4_447 2.388(5) yes Ag3 O4 . 2.401(5) yes Ag3 O6 4_457 2.454(5) yes Ag3 O7 2 2.460(5) yes Ag3 Ag5a . 3.001(8) no Ag3 I 1_455 3.0217(11) yes Ag3 Ag5b . 3.051(8) no Ag4a O2 3_656 2.327(7) yes Ag4a O6 3_646 2.429(7) yes Ag4a O5 . 2.535(9) yes Ag4a O3 2_654 2.692(9) yes Ag4a I . 2.890(6) yes Ag4a Ag2 3_656 2.945(5) no Ag4a Ag5a 3_646 3.154(10) no Ag4a Ag5b 3_646 3.176(9) no Ag4b O2 3_656 2.361(8) yes Ag4b O3 2_654 2.552(9) yes Ag4b O6 3_646 2.553(8) yes Ag4b O5 . 2.665(9) yes Ag4b I . 2.797(6) yes Ag4b Ag2 3_656 2.923(6) no Ag4b Ag5a 3_646 3.125(10) no Ag4b Ag5b 3_646 3.153(10) no Ag5a O3 4_457 2.304(10) yes Ag5a O4 . 2.376(10) yes Ag5a O6 . 2.406(8) yes Ag5a O5 4_457 2.649(9) yes Ag5a I 1_455 3.025(8) yes Ag5a Ag4b 3_656 3.125(10) no Ag5a Ag4a 3_656 3.154(10) no Ag5a Ag1 4_457 3.166(8) no Ag5b O4 . 2.320(10) yes Ag5b O3 4_457 2.329(10) yes Ag5b O6 . 2.373(7) yes Ag5b O5 4_457 2.575(8) yes Ag5b Ag1 4_457 3.057(8) no Ag5b Ag4b 3_656 3.153(10) no Ag5b I 1_455 3.171(9) yes Ag5b Ag4a 3_656 3.176(9) no I Ag2 1_655 2.7885(10) no I Ag3 1_655 3.0217(11) no I Ag5a 1_655 3.025(8) no I Ag5b 1_655 3.171(9) no I Ag2 3_656 3.1692(10) no P1 O3 . 1.509(4) yes P1 O4 . 1.511(5) yes P1 O2 . 1.519(5) yes P1 O1 . 1.614(4) yes P2 O7 . 1.512(5) yes P2 O5 . 1.521(5) yes P2 O6 . 1.522(5) yes P2 O1 . 1.633(5) yes O1 O7 . 2.422(6) no O1 O2 . 2.478(6) no O1 O4 . 2.497(6) no O2 Ag4a 3_646 2.327(7) no O2 Ag4b 3_646 2.361(8) no O2 Ag3 4_547 2.388(5) no O2 O4 . 2.499(7) no O2 Ag1 4_447 2.538(5) no O3 Ag5a 4_557 2.304(10) no O3 Ag5b 4_557 2.329(10) no O3 Ag4b 2_655 2.552(9) no O3 Ag4a 2_655 2.692(9) no O4 Ag2 2 2.334(5) no O5 Ag2 3_656 2.439(5) no O5 Ag5b 4_557 2.575(8) no O5 Ag5a 4_557 2.649(9) no O6 Ag4a 3_656 2.429(7) no O6 Ag3 4_557 2.454(5) no O6 Ag4b 3_656 2.553(8) no O7 Ag1 3_656 2.274(5) no O7 Ag3 2_554 2.460(5) no