#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/91/2009102.hkl $ #------------------------------------------------------------------------------ # # 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_Fobs 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 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.1236 _cell_length_b 7.7920 _cell_length_c 13.0585 _exptl_crystal_F_000 1507.78 _reflns_d_resolution_high 0.7102 _[local]_cod_data_source_file br1248sup2.hkl _[local]_cod_data_source_block ag5ip2o7 #BEGIN Tags that were not found in dictionaries: _shelx_title ' ag5 in RG 212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 417.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 24170.75 24091.88 501.74 o 4 0 0 117618.74 111482.38 1005.48 o 6 0 0 1636.51 1998.02 100.21 o 8 0 0 3249.75 3535.63 77.20 o 10 0 0 463.95 549.26 14.81 o 12 0 0 14.44 71.19 26.50 o 1 1 0 5215.56 4907.18 13.64 o 2 1 0 6.95 102.89 29.59 o 3 1 0 49578.09 46762.65 243.59 o 4 1 0 8796.64 8928.74 315.26 o 5 1 0 2106.01 2228.64 47.36 o 6 1 0 20566.87 20130.64 493.46 o 7 1 0 8911.96 9054.01 297.57 o 8 1 0 1195.45 1157.12 44.05 o 9 1 0 5351.14 5334.97 111.79 o 10 1 0 4439.13 4551.55 92.17 o 11 1 0 3062.64 3122.87 101.92 o 12 1 0 17.02 100.57 56.70 o 0 2 0 51753.70 48576.50 194.50 o 1 2 0 413.81 388.24 11.18 o 2 2 0 9751.93 8701.26 60.21 o 3 2 0 27474.87 25842.20 63.15 o 4 2 0 60650.43 59079.18 745.02 o 5 2 0 184.43 183.66 15.24 o 6 2 0 1997.95 2004.02 46.61 o 7 2 0 8536.66 8302.13 144.51 o 8 2 0 2767.34 2682.95 102.79 o 9 2 0 11484.56 11558.63 287.07 o 10 2 0 1683.74 1657.59 55.54 o 11 2 0 1038.82 1148.57 47.40 o 12 2 0 712.87 777.24 24.63 o 1 3 0 57009.64 53719.32 169.70 o 2 3 0 61978.50 58379.27 192.32 o 3 3 0 2288.45 2531.58 54.72 o 4 3 0 22849.44 24173.52 426.95 o 5 3 0 518.10 805.30 28.58 o 6 3 0 55153.68 51866.09 171.56 o 7 3 0 215.61 243.57 10.33 o 8 3 0 1347.04 1234.63 29.18 o 9 3 0 971.91 957.38 29.54 o 10 3 0 4149.16 4006.56 88.03 o 11 3 0 166.87 210.77 16.55 o 12 3 0 243.53 273.70 16.17 o 0 4 0 34165.65 34477.45 182.92 o 1 4 0 12439.72 11103.04 120.15 o 2 4 0 23164.21 22465.29 122.28 o 3 4 0 136.63 240.42 89.71 o 4 4 0 45000.55 45982.31 505.80 o 5 4 0 288.84 414.46 36.44 o 6 4 0 3837.19 4123.88 68.96 o 7 4 0 4419.42 4355.47 60.73 o 8 4 0 6390.69 5824.60 121.44 o 9 4 0 1682.23 1652.38 30.07 o 10 4 0 835.94 801.49 21.86 o 11 4 0 1946.31 1844.11 61.01 o 1 5 0 805.48 749.00 18.10 o 2 5 0 422.82 492.03 14.03 o 3 5 0 3040.96 2990.16 64.93 o 4 5 0 1298.39 1230.67 26.63 o 5 5 0 35124.78 35940.44 289.14 o 6 5 0 22771.24 23633.83 516.95 o 7 5 0 5977.05 6272.02 87.87 o 8 5 0 375.62 347.00 14.34 o 9 5 0 9266.66 8410.24 75.11 o 10 5 0 1924.66 1765.59 30.14 o 11 5 0 168.98 142.55 26.46 o 0 6 0 77456.73 77843.89 712.25 o 1 6 0 21858.82 20972.06 525.56 o 2 6 0 1953.07 1857.14 41.82 o 3 6 0 443.63 537.15 21.59 o 4 6 0 28204.76 28009.41 289.83 o 5 6 0 6396.76 6709.07 93.85 o 6 6 0 366.36 400.13 33.03 o 7 6 0 1.08 68.79 34.59 o 8 6 0 2135.68 2506.09 60.27 o 9 6 0 1154.67 1173.47 22.40 o 10 6 0 776.05 760.17 17.01 o 1 7 0 25.16 181.95 65.80 o 2 7 0 9.48 116.64 79.73 o 3 7 0 552.92 545.21 17.79 o 4 7 0 8996.06 9254.82 201.88 o 5 7 0 2226.94 2232.51 48.67 o 6 7 0 498.90 577.38 18.42 o 7 7 0 132.58 140.21 30.55 o 8 7 0 2512.34 3092.85 58.38 o 9 7 0 713.27 812.20 19.00 o 0 8 0 13892.04 13633.10 376.34 o 1 8 0 2277.40 2293.78 72.36 o 2 8 0 4396.39 4274.20 112.85 o 3 8 0 13272.81 12997.24 315.59 o 4 8 0 2.50 51.68 58.75 o 5 8 0 1681.41 1813.45 44.10 o 6 8 0 1019.51 968.26 23.72 o 7 8 0 514.47 545.82 20.60 o 8 8 0 1610.35 1617.22 31.71 o 1 9 0 7822.98 7515.11 211.29 o 2 9 0 18.55 -39.90 57.94 o 3 9 0 368.10 330.28 30.21 o 4 9 0 48.89 81.00 38.51 o 5 9 0 1464.05 1478.93 32.36 o 6 9 0 2403.14 2485.50 59.30 o 7 9 0 2.37 -44.02 71.79 o 0 10 0 6822.92 7146.99 106.63 o 1 10 0 1763.24 1829.12 68.16 o 2 10 0 3646.26 3714.45 164.05 o 3 10 0 562.04 577.03 19.23 o 4 10 0 2115.21 2103.53 49.90 o 5 10 0 0.96 88.47 51.96 o 1 0 1 5695.22 6260.55 101.43 o 2 0 1 10276.45 10070.45 377.19 o 3 0 1 928.02 1042.46 48.03 o 4 0 1 472.45 411.38 22.72 o 5 0 1 104788.52 109040.13 1139.22 o 6 0 1 13951.15 14109.10 508.10 o 7 0 1 358.62 396.51 36.62 o 8 0 1 6669.23 6519.80 310.41 o 9 0 1 11547.33 12004.78 372.08 o 10 0 1 106.52 133.29 21.95 o 11 0 1 1488.42 1738.94 94.33 o 12 0 1 333.12 420.57 27.43 o -12 1 1 241.64 264.83 37.78 o -11 1 1 2785.00 3072.76 142.78 o -10 1 1 2508.48 2466.62 56.05 o -9 1 1 1573.47 1556.28 42.63 o -8 1 1 4121.45 4340.82 94.11 o -7 1 1 8455.08 8437.58 115.33 o -6 1 1 20303.87 19954.16 644.09 o -5 1 1 1621.78 1628.79 80.31 o -4 1 1 21902.24 21452.78 838.72 o -3 1 1 75852.90 75273.92 378.96 o -2 1 1 1287.92 1408.09 36.04 o -1 1 1 13099.36 13063.24 68.66 o 0 1 1 2026.79 1907.23 60.43 o 1 1 1 12699.71 12707.09 64.40 o 2 1 1 1371.90 1542.68 37.80 o 3 1 1 77084.04 77742.04 449.34 o 4 1 1 21937.96 21338.29 516.14 o 5 1 1 1745.50 2284.42 131.07 o 6 1 1 20027.18 19932.22 900.26 o 7 1 1 8660.02 8541.76 1054.47 o 8 1 1 4293.63 4484.83 337.56 o 9 1 1 1649.29 1742.77 251.11 o 10 1 1 2490.48 2531.19 317.51 o 11 1 1 2700.10 3283.41 338.49 o 12 1 1 237.06 247.51 49.16 o -12 2 1 810.10 863.69 29.44 o -11 2 1 1473.40 1542.60 48.35 o -10 2 1 1607.95 1738.28 74.45 o -9 2 1 1619.67 1598.02 40.35 o -8 2 1 3220.68 3085.00 85.87 o -7 2 1 10753.41 10337.27 123.94 o -6 2 1 11537.67 11087.97 342.02 o -5 2 1 16756.97 15713.92 539.68 o -4 2 1 26700.39 27431.23 666.28 o -3 2 1 53662.68 52009.64 240.17 o -2 2 1 75399.06 76129.59 1115.59 o -1 2 1 20485.25 20879.31 1165.80 o 0 2 1 7112.09 6361.47 197.42 o 1 2 1 20723.09 20778.60 627.50 o 2 2 1 74778.77 77142.30 295.27 o 3 2 1 54598.16 54644.09 806.56 o 4 2 1 27832.10 28985.43 947.34 o 5 2 1 16030.69 15154.71 672.97 o 6 2 1 12269.55 11815.85 761.73 o 7 2 1 11196.31 10980.08 443.87 o 8 2 1 3647.03 3470.62 513.54 o 9 2 1 1581.33 1598.94 184.88 o 10 2 1 1692.45 1817.68 246.09 o 11 2 1 1584.98 1745.86 247.49 o 12 2 1 709.03 819.16 111.39 o -12 3 1 200.42 230.54 23.77 o -11 3 1 3600.93 3379.19 105.77 o -10 3 1 5092.12 4927.37 99.23 o -9 3 1 4081.94 3953.12 87.71 o -8 3 1 297.73 317.17 16.88 o -7 3 1 5296.86 4902.78 95.43 o -6 3 1 8719.71 8815.44 218.02 o -5 3 1 7118.47 6944.73 505.68 o -4 3 1 1311.94 1551.64 178.60 o -3 3 1 4719.62 4583.16 335.54 o -2 3 1 7457.21 7139.82 231.31 o -1 3 1 34666.46 33355.08 183.27 o 0 3 1 70880.78 66352.53 1179.08 o 1 3 1 34149.70 32559.56 180.32 o 2 3 1 7554.52 7395.98 91.00 o 3 3 1 4511.12 4423.92 130.47 o 4 3 1 1393.05 1532.88 106.33 o 5 3 1 7121.28 6928.05 134.66 o 6 3 1 8438.73 8694.67 325.28 o 7 3 1 5312.82 5327.57 127.54 o 8 3 1 290.59 325.36 53.46 o 9 3 1 4042.47 4041.72 338.94 o 10 3 1 5208.58 4957.70 444.60 o 11 3 1 3613.41 3705.64 530.64 o 12 3 1 223.20 258.03 68.72 o -11 4 1 1225.34 1227.13 163.51 o -10 4 1 44.87 144.18 46.80 o -9 4 1 4035.14 3770.86 72.75 o -8 4 1 7455.87 6496.28 105.19 o -7 4 1 944.95 1046.44 35.68 o -6 4 1 5156.63 5470.90 201.52 o -5 4 1 21120.54 21249.58 1248.95 o -4 4 1 6430.84 6791.55 537.72 o -3 4 1 26459.00 26459.49 623.08 o -2 4 1 18988.44 18104.16 528.98 o -1 4 1 38040.25 38053.06 758.52 o 0 4 1 223.79 225.37 22.55 o 1 4 1 38666.21 39120.73 485.35 o 2 4 1 18967.71 17999.22 154.53 o 3 4 1 25869.41 25415.56 310.41 o 4 4 1 6573.20 6867.64 128.90 o 5 4 1 20837.88 21565.71 562.85 o 6 4 1 5111.12 5455.22 141.86 o 7 4 1 824.21 942.49 30.99 o 8 4 1 7509.67 7076.01 105.06 o 9 4 1 4028.13 3731.78 127.73 o 10 4 1 48.98 84.34 58.90 o 11 4 1 1182.79 1081.20 102.34 o -11 5 1 876.16 816.25 24.80 o -10 5 1 1179.32 1002.39 29.37 o -9 5 1 1090.93 1190.07 42.57 o -8 5 1 620.05 628.66 22.02 o -7 5 1 3179.89 3160.66 114.29 o -6 5 1 452.01 502.72 25.73 o -5 5 1 1970.98 1970.63 141.28 o -4 5 1 537.73 818.81 169.86 o -3 5 1 2733.03 3220.67 96.34 o -2 5 1 12181.20 12695.32 146.87 o -1 5 1 12323.38 12361.49 214.94 o 0 5 1 4575.01 4591.87 144.99 o 1 5 1 12647.19 13028.76 613.84 o 2 5 1 12016.27 12212.78 767.15 o 3 5 1 2601.97 2791.61 76.04 o 4 5 1 620.58 1051.20 226.34 o 5 5 1 1932.62 1894.20 65.19 o 6 5 1 512.32 564.43 32.57 o 7 5 1 3079.09 3066.82 167.44 o 8 5 1 646.92 671.77 54.96 o 9 5 1 1103.83 1203.39 42.47 o 10 5 1 1191.62 1031.63 62.37 o 11 5 1 887.51 910.31 30.05 o -10 6 1 835.80 827.35 21.49 o -9 6 1 5030.52 5329.64 104.32 o -8 6 1 35.91 159.19 65.90 o -7 6 1 1065.56 1213.18 47.03 o -6 6 1 1877.52 2073.94 155.01 o -5 6 1 14827.77 14489.75 353.60 o -4 6 1 399.53 571.70 59.23 o -3 6 1 59.64 77.04 38.84 o -2 6 1 266.08 321.79 45.96 o -1 6 1 34489.93 33394.80 670.13 o 0 6 1 2707.24 2864.42 93.92 o 1 6 1 34280.71 33960.40 1118.28 o 2 6 1 258.37 245.12 58.55 o 3 6 1 112.10 133.99 94.03 o 4 6 1 363.23 478.03 102.38 o 5 6 1 14944.36 14842.37 458.46 o 6 6 1 1966.88 2006.29 63.07 o 7 6 1 949.57 1059.24 29.57 o 8 6 1 27.25 125.10 68.02 o 9 6 1 4980.42 4967.94 502.66 o 10 6 1 868.79 826.90 32.58 o -9 7 1 91.40 -29.99 77.75 o -8 7 1 1410.00 1683.93 104.12 o -7 7 1 2139.94 2686.39 299.69 o -6 7 1 1742.53 1981.92 78.55 o -5 7 1 196.73 307.26 78.10 o -4 7 1 3716.81 3571.74 103.34 o -3 7 1 14347.53 14048.46 472.44 o -2 7 1 20288.39 20352.12 288.65 o -1 7 1 2300.98 2217.00 63.42 o 0 7 1 489.40 540.31 30.45 o 1 7 1 2040.55 1992.52 235.89 o 2 7 1 20438.81 20389.04 560.52 o 3 7 1 14081.26 13792.19 852.46 o 4 7 1 3766.63 3572.44 274.89 o 5 7 1 210.05 268.55 22.05 o 6 7 1 1754.12 1850.19 82.44 o 7 7 1 2141.84 2345.05 238.84 o 8 7 1 1447.56 1696.02 146.66 o 9 7 1 104.72 182.42 93.28 o -8 8 1 1835.26 1918.44 108.46 o -7 8 1 634.80 707.89 31.07 o -6 8 1 1600.14 1722.97 109.79 o -5 8 1 5870.58 6157.09 487.03 o -4 8 1 1143.22 1137.47 115.37 o -3 8 1 741.09 981.16 221.75 o -2 8 1 5055.29 5203.33 174.54 o -1 8 1 307.08 417.20 41.94 o 0 8 1 664.97 752.04 82.32 o 1 8 1 239.85 321.62 58.95 o 2 8 1 5064.74 5355.23 564.25 o 3 8 1 793.64 1120.52 256.10 o 4 8 1 1087.19 1025.28 100.74 o 5 8 1 5896.83 5836.41 460.30 o 6 8 1 1738.79 1878.91 191.97 o 7 8 1 627.64 696.71 90.74 o 8 8 1 2001.39 2083.04 118.29 o -7 9 1 51.66 -37.63 102.59 o -6 9 1 2903.27 3150.26 286.07 o -5 9 1 736.69 849.29 51.48 o -4 9 1 614.52 666.12 42.22 o -3 9 1 1373.28 1394.41 44.36 o -2 9 1 576.93 575.11 26.95 o -1 9 1 3904.92 3676.65 115.32 o 0 9 1 3414.94 3684.09 83.84 o 1 9 1 3873.70 3846.66 322.54 o 2 9 1 552.44 590.52 26.97 o 3 9 1 1350.67 1373.26 86.81 o 4 9 1 622.56 635.24 36.05 o 5 9 1 818.70 957.31 87.14 o 6 9 1 2895.60 2976.27 195.06 o 7 9 1 77.50 144.07 89.63 o -5 10 1 2073.39 2281.89 70.95 o -4 10 1 3916.37 3951.51 302.44 o -3 10 1 29.18 160.52 87.64 o -2 10 1 1130.92 1173.14 41.53 o -1 10 1 603.20 702.44 47.31 o 0 10 1 176.16 151.95 27.33 o 1 10 1 548.20 616.10 28.13 o 2 10 1 1029.71 1062.73 31.74 o 3 10 1 14.59 -25.97 88.15 o 4 10 1 4024.35 4228.09 128.50 o 5 10 1 2091.55 2199.42 138.57 o 0 0 2 197.84 225.89 40.75 o 1 0 2 4272.31 5079.56 106.94 o 2 0 2 8691.12 9224.17 767.64 o 3 0 2 5507.91 6431.89 192.29 o 4 0 2 21790.76 20069.76 327.06 o 5 0 2 22603.22 22166.62 763.26 o 6 0 2 1328.32 1292.06 53.21 o 7 0 2 352.63 600.44 25.73 o 8 0 2 3073.31 2975.09 170.20 o 9 0 2 5391.20 5474.01 200.63 o 10 0 2 6169.49 6652.29 157.71 o 11 0 2 458.52 689.53 43.79 o 12 0 2 0.42 77.87 65.99 o -12 1 2 3959.48 4396.04 120.54 o -11 1 2 1438.97 1517.16 81.72 o -10 1 2 294.11 414.25 105.57 o -9 1 2 6070.08 5991.67 113.89 o -8 1 2 14240.26 14076.67 253.12 o -7 1 2 4639.73 4432.53 231.69 o -6 1 2 2970.73 2860.16 166.66 o -5 1 2 16265.85 16116.12 536.89 o -4 1 2 31589.71 31724.34 654.49 o -3 1 2 13515.09 12487.17 84.46 o -2 1 2 57315.28 57119.96 159.49 o -1 1 2 5900.58 6052.81 351.07 o 0 1 2 464.16 498.81 28.61 o 1 1 2 5882.68 6006.06 110.79 o 2 1 2 55992.51 59747.70 598.77 o 3 1 2 13808.80 13503.25 613.37 o 4 1 2 32885.57 32903.87 1152.53 o 5 1 2 16175.97 15740.76 940.14 o 6 1 2 2640.20 2485.75 164.38 o 7 1 2 4345.93 4199.03 428.80 o 8 1 2 14220.90 14625.59 556.48 o 9 1 2 6141.60 6369.53 838.78 o 10 1 2 333.56 411.36 48.64 o 11 1 2 1483.03 1604.40 191.90 o 12 1 2 4021.25 4672.62 516.70 o -12 2 2 1565.53 1662.92 102.79 o -11 2 2 25.04 95.11 75.02 o -10 2 2 1293.10 1389.28 47.26 o -9 2 2 1112.96 1209.26 30.27 o -8 2 2 5031.57 4821.52 96.30 o -7 2 2 12171.56 11419.76 303.10 o -6 2 2 13858.66 13428.26 190.68 o -5 2 2 13165.80 13119.84 117.23 o -4 2 2 7864.55 8155.97 191.00 o -3 2 2 11000.43 10856.58 264.97 o -2 2 2 58132.44 57822.52 189.50 o -1 2 2 11896.49 12291.10 228.53 o 0 2 2 3995.70 3990.20 84.17 o 1 2 2 11372.70 11888.25 710.69 o 2 2 2 58710.63 59829.95 441.94 o 3 2 2 11320.15 11501.09 86.12 o 4 2 2 7985.75 8401.84 381.02 o 5 2 2 13152.02 13554.77 875.19 o 6 2 2 14169.72 13986.80 950.84 o 7 2 2 11789.84 11171.58 788.23 o 8 2 2 5062.26 4812.33 544.37 o 9 2 2 1025.56 1129.75 166.06 o 10 2 2 1157.21 1256.04 180.43 o 11 2 2 40.78 12.77 76.55 o 12 2 2 1440.78 1581.65 121.42 o -12 3 2 713.18 722.39 38.87 o -11 3 2 896.38 909.82 29.64 o -10 3 2 2507.04 2446.87 78.57 o -9 3 2 926.84 850.30 23.20 o -8 3 2 13391.16 12863.81 141.40 o -7 3 2 6831.68 6575.42 106.57 o -6 3 2 1304.73 1570.88 154.42 o -5 3 2 7004.81 7028.20 333.81 o -4 3 2 17850.55 17870.04 353.09 o -3 3 2 28493.58 28767.73 953.82 o -2 3 2 1304.07 1478.33 302.49 o -1 3 2 43590.75 44959.64 1127.74 o 0 3 2 3151.92 2890.41 123.57 o 1 3 2 44684.54 45149.32 701.55 o 2 3 2 1259.87 1432.73 252.15 o 3 3 2 28849.22 28547.63 968.03 o 4 3 2 18168.81 18028.54 795.03 o 5 3 2 7129.10 7386.08 177.77 o 6 3 2 1501.20 1656.83 49.07 o 7 3 2 7232.02 7486.30 636.77 o 8 3 2 12942.58 12218.90 813.07 o 9 3 2 936.27 947.05 135.32 o 10 3 2 2587.74 2677.82 332.96 o 11 3 2 913.95 979.07 134.75 o 12 3 2 721.16 728.51 127.88 o -11 4 2 1363.44 1448.81 117.93 o -10 4 2 302.46 280.30 35.91 o -9 4 2 1308.53 1348.93 73.34 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