#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205000.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_2205000_Fobs loop_ _publ_author_name 'Gao, Shan' 'Zhu, Zhi-Bao' 'Huo, Li-Hua' 'Ng, Seik Weng' _publ_section_title ; Poly[[triaquabis(\m~4~-3-carboxy-4-hydroxybenzenesulfonato)disilver(I)] monohydrate] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m279 _journal_page_last m281 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.743 _cell_angle_beta 97.608 _cell_angle_gamma 95.516 _cell_length_a 8.3093 _cell_length_b 11.2637 _cell_length_c 12.6111 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7713 _[local]_cod_data_source_file bt6578Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 0 468.18 478.00 8.15 o 3 0 0 2363.07 2270.15 51.88 o 4 0 0 11.23 20.33 2.38 o 5 0 0 6602.68 6478.47 59.98 o 6 0 0 21.90 21.67 2.26 o 7 0 0 624.39 658.52 12.02 o 8 0 0 432.80 452.53 4.72 o 9 0 0 0.03 0.76 2.80 o -10 1 0 17.29 19.59 6.75 o -9 1 0 139.29 141.59 3.48 o -8 1 0 381.48 428.89 7.63 o -7 1 0 68.44 67.50 7.27 o -6 1 0 3905.26 3943.96 9.92 o -5 1 0 3782.83 4007.17 34.45 o -4 1 0 5676.41 5545.49 24.81 o -3 1 0 27821.20 25636.04 458.75 o -2 1 0 535.88 532.48 6.58 o 1 1 0 3451.64 3354.84 61.06 o 2 1 0 1497.05 1359.63 36.13 o 3 1 0 26.32 56.03 1.68 o 4 1 0 4754.73 4508.11 26.58 o 5 1 0 0.81 5.03 2.19 o 6 1 0 1522.85 1504.75 10.08 o 7 1 0 1318.88 1365.20 8.15 o 8 1 0 43.32 58.81 3.78 o 9 1 0 67.54 71.43 3.70 o 10 1 0 81.52 71.38 8.71 o -10 2 0 243.68 253.30 8.45 o -9 2 0 202.66 206.04 4.96 o -8 2 0 128.46 132.73 4.50 o -7 2 0 1694.49 1665.49 7.09 o -6 2 0 44.53 59.40 1.92 o -5 2 0 4827.07 4698.02 59.34 o -4 2 0 3445.22 3381.19 31.41 o -3 2 0 1895.06 1843.48 3.66 o -2 2 0 5094.49 5349.03 38.61 o -1 2 0 284.64 281.36 6.39 o 0 2 0 14754.80 13680.43 561.15 o 1 2 0 196.86 190.41 1.55 o 2 2 0 6076.89 5898.24 112.91 o 3 2 0 1575.16 1514.83 12.38 o 4 2 0 1866.15 1755.64 6.20 o 5 2 0 991.67 903.25 5.76 o 6 2 0 835.69 841.24 13.65 o 7 2 0 49.25 62.98 2.71 o 8 2 0 0.08 6.35 4.47 o 9 2 0 473.32 442.23 16.48 o -10 3 0 25.30 32.33 4.49 o -9 3 0 67.63 64.18 5.22 o -8 3 0 1016.25 979.68 23.12 o -7 3 0 935.13 963.75 8.07 o -6 3 0 3260.60 3310.38 37.80 o -5 3 0 62.84 74.20 1.82 o -4 3 0 1720.53 1763.31 10.89 o -3 3 0 4248.27 4274.15 23.54 o -2 3 0 61.83 53.75 2.08 o -1 3 0 20420.21 20220.19 144.45 o 0 3 0 2115.83 2166.22 69.73 o 1 3 0 190.69 180.55 2.98 o 2 3 0 43.91 63.31 6.81 o 3 3 0 8831.45 8723.87 193.01 o 4 3 0 1242.66 1157.85 11.49 o 5 3 0 2671.73 2642.69 67.79 o 6 3 0 21.57 16.33 3.57 o 7 3 0 815.19 821.02 25.86 o 8 3 0 279.53 271.99 4.81 o 9 3 0 420.42 444.04 18.29 o -10 4 0 185.87 183.33 5.17 o -9 4 0 519.59 512.88 15.35 o -8 4 0 77.52 68.93 4.23 o -7 4 0 1903.13 1894.18 53.12 o -6 4 0 681.39 645.10 5.82 o -5 4 0 1626.14 1628.86 12.75 o -4 4 0 477.94 504.56 5.03 o -3 4 0 110.22 130.95 1.27 o -2 4 0 21370.42 21220.62 209.64 o -1 4 0 8109.37 8285.29 142.18 o 0 4 0 291.13 340.43 12.10 o 1 4 0 951.68 1005.86 38.16 o 2 4 0 2184.48 2208.67 50.76 o 3 4 0 278.10 247.92 6.67 o 4 4 0 2157.17 2064.29 7.75 o 5 4 0 92.00 88.71 3.41 o 6 4 0 5206.07 5302.49 59.18 o 7 4 0 33.48 28.76 4.50 o 8 4 0 80.28 88.03 9.83 o 9 4 0 81.95 72.67 6.57 o -10 5 0 49.43 50.03 4.10 o -9 5 0 0.13 6.32 3.27 o -8 5 0 1000.16 965.27 11.06 o -7 5 0 691.25 629.88 11.16 o -6 5 0 1497.42 1459.33 11.78 o -5 5 0 1041.61 1001.45 15.54 o -4 5 0 131.26 110.14 1.83 o -3 5 0 2729.45 2768.65 19.95 o -2 5 0 2813.05 2844.04 27.43 o -1 5 0 4204.98 4447.60 51.93 o 0 5 0 6843.94 7101.86 187.54 o 1 5 0 782.10 951.47 4.60 o 2 5 0 93.64 84.88 4.17 o 3 5 0 4058.47 3757.69 94.86 o 4 5 0 17.83 20.60 2.86 o 5 5 0 8183.72 7976.23 26.10 o 6 5 0 20.07 29.06 5.30 o 7 5 0 6.11 1.14 8.62 o 8 5 0 453.98 442.87 8.29 o 9 5 0 0.80 -5.48 8.57 o -10 6 0 15.98 13.27 3.77 o -9 6 0 182.00 154.19 4.17 o -8 6 0 138.65 129.87 5.38 o -7 6 0 446.40 415.64 7.02 o -6 6 0 65.09 67.40 1.93 o -5 6 0 32.92 29.11 2.53 o -4 6 0 1781.16 1796.84 5.95 o -3 6 0 2191.41 2069.26 44.46 o -2 6 0 357.61 366.51 20.70 o -1 6 0 3287.14 3315.17 45.08 o 0 6 0 20.04 33.85 3.04 o 1 6 0 2294.78 2334.38 36.26 o 2 6 0 7080.79 6891.81 356.26 o 3 6 0 467.82 437.58 4.43 o 4 6 0 812.97 816.72 6.18 o 5 6 0 124.79 113.67 7.34 o 6 6 0 474.89 467.08 6.29 o 7 6 0 574.55 581.83 10.81 o 8 6 0 7.82 15.42 5.68 o -9 7 0 0.82 3.28 2.45 o -8 7 0 73.07 64.88 2.80 o -7 7 0 1206.09 1083.87 20.47 o -6 7 0 5.08 11.72 4.26 o -5 7 0 942.79 938.48 6.15 o -4 7 0 381.97 360.39 5.68 o -3 7 0 1015.27 1016.68 17.03 o -2 7 0 6623.59 6484.32 142.40 o -1 7 0 247.99 272.72 2.81 o 0 7 0 2276.98 2363.53 78.06 o 1 7 0 1255.99 1257.03 6.71 o 2 7 0 32.19 27.75 2.97 o 3 7 0 1575.21 1490.63 69.17 o 4 7 0 348.60 340.73 16.09 o 5 7 0 1066.89 1016.20 39.17 o 6 7 0 169.85 168.01 5.46 o 7 7 0 70.14 74.77 6.01 o 8 7 0 3.64 11.18 6.20 o -9 8 0 4.85 -0.01 2.87 o -8 8 0 590.50 560.66 17.44 o -7 8 0 16.86 20.76 2.25 o -6 8 0 60.00 62.44 2.68 o -5 8 0 419.37 419.75 10.24 o -4 8 0 34.51 31.51 2.15 o -3 8 0 5921.33 5982.93 193.73 o -2 8 0 354.32 338.48 23.73 o -1 8 0 2852.47 2949.03 138.64 o 0 8 0 981.73 1081.61 39.13 o 1 8 0 203.51 184.84 4.46 o 2 8 0 1243.78 1234.53 43.54 o 3 8 0 138.56 145.52 9.21 o 4 8 0 3619.08 3657.19 28.66 o 5 8 0 280.98 268.79 5.75 o 6 8 0 1.03 9.59 5.22 o 7 8 0 20.60 20.87 5.90 o -8 9 0 24.45 18.62 3.18 o -7 9 0 162.86 153.23 5.27 o -6 9 0 290.66 299.82 5.07 o -5 9 0 167.33 192.91 11.87 o -4 9 0 1555.99 1646.86 32.93 o -3 9 0 76.97 74.35 5.76 o -2 9 0 1790.81 1834.34 152.64 o -1 9 0 687.07 737.22 35.04 o 0 9 0 973.34 1005.89 6.24 o 1 9 0 823.22 834.60 9.08 o 2 9 0 119.77 140.72 8.00 o 3 9 0 2252.34 2249.22 80.01 o 4 9 0 234.21 250.31 15.92 o 5 9 0 1.01 2.41 6.70 o 6 9 0 133.22 135.36 6.51 o -8 10 0 169.65 147.41 8.41 o -7 10 0 134.23 125.80 14.92 o -6 10 0 537.60 582.32 21.45 o -5 10 0 137.40 155.06 8.86 o -4 10 0 65.51 74.99 6.86 o -3 10 0 1628.33 1657.09 108.44 o -2 10 0 1329.34 1379.13 101.60 o -1 10 0 939.35 919.71 6.02 o 0 10 0 1405.49 1501.57 23.64 o 1 10 0 510.89 606.08 10.73 o 2 10 0 284.78 281.74 15.24 o 3 10 0 8.97 19.07 8.49 o 4 10 0 184.56 172.11 6.39 o 5 10 0 1.34 0.07 5.22 o -7 11 0 531.51 564.48 10.02 o -6 11 0 90.99 95.57 10.03 o -5 11 0 99.68 116.77 5.50 o -4 11 0 582.48 564.36 5.12 o -3 11 0 21.40 24.85 2.29 o -2 11 0 140.92 111.66 16.44 o -1 11 0 65.78 70.34 9.72 o 0 11 0 183.81 228.84 6.12 o 1 11 0 6.40 3.23 4.72 o 2 11 0 24.56 43.64 4.17 o 3 11 0 94.56 77.82 5.07 o 4 11 0 124.41 112.70 5.99 o -6 12 0 0.77 13.60 6.21 o -5 12 0 213.21 210.02 7.95 o -4 12 0 31.92 45.17 9.89 o -3 12 0 65.43 51.69 6.38 o -2 12 0 175.65 188.04 22.59 o -1 12 0 13.16 9.30 2.99 o 0 12 0 103.05 108.51 4.11 o 1 12 0 68.52 90.52 6.55 o 2 12 0 94.74 96.54 15.75 o 3 12 0 661.08 668.22 22.85 o -4 13 0 111.16 113.74 7.95 o -3 13 0 41.39 38.64 7.56 o -2 13 0 37.77 19.83 3.03 o -1 13 0 53.85 53.58 5.04 o 0 13 0 530.60 569.52 38.21 o -1 -13 1 2.21 5.90 7.47 o 0 -13 1 1169.09 1264.83 38.99 o 1 -13 1 149.92 131.79 5.12 o 2 -13 1 159.22 176.38 9.39 o 3 -13 1 176.81 178.88 27.47 o 4 -13 1 28.44 25.12 4.48 o 5 -13 1 72.12 70.50 7.02 o -3 -12 1 369.59 346.09 30.62 o -2 -12 1 1.06 -0.65 5.28 o -1 -12 1 904.20 973.61 25.70 o 0 -12 1 216.57 225.28 5.06 o 1 -12 1 12.56 25.30 3.52 o 2 -12 1 99.70 105.73 3.61 o 3 -12 1 0.19 6.03 4.15 o 4 -12 1 297.71 297.85 15.96 o 5 -12 1 79.75 64.70 5.85 o 6 -12 1 37.83 43.09 4.22 o -5 -11 1 149.97 185.43 15.79 o -4 -11 1 311.25 292.61 6.97 o -3 -11 1 38.45 45.16 5.10 o -2 -11 1 63.29 63.67 4.74 o -1 -11 1 149.29 187.42 4.87 o 0 -11 1 738.53 844.22 32.95 o 1 -11 1 36.40 33.31 3.22 o 2 -11 1 1.20 9.68 6.45 o 3 -11 1 49.76 59.82 12.48 o 4 -11 1 176.70 171.61 4.95 o 5 -11 1 59.43 59.30 4.65 o 6 -11 1 179.35 176.23 5.70 o 7 -11 1 4.84 10.59 6.66 o -6 -10 1 260.86 270.55 7.78 o -5 -10 1 17.20 6.73 8.34 o -4 -10 1 67.72 89.86 5.40 o -3 -10 1 37.04 43.05 9.53 o -2 -10 1 6.24 10.17 7.54 o -1 -10 1 1592.31 1734.73 58.68 o 0 -10 1 273.61 265.33 12.69 o 1 -10 1 151.91 193.70 15.30 o 2 -10 1 903.84 903.33 26.01 o 3 -10 1 1608.50 1474.68 130.71 o 4 -10 1 496.85 504.11 15.67 o 5 -10 1 309.16 300.92 8.59 o 6 -10 1 5.16 7.85 3.01 o 7 -10 1 263.59 251.99 9.81 o 8 -10 1 180.28 149.70 6.63 o -7 -9 1 140.27 141.12 7.28 o -6 -9 1 121.80 129.11 6.24 o -5 -9 1 271.43 290.94 7.79 o -4 -9 1 18.14 31.42 4.70 o -3 -9 1 143.25 180.53 10.72 o -2 -9 1 2051.21 2114.66 42.54 o -1 -9 1 1762.03 1830.28 90.24 o 0 -9 1 0.57 8.90 4.17 o 1 -9 1 353.49 390.79 23.57 o 2 -9 1 633.08 617.86 29.76 o 3 -9 1 338.32 341.69 24.75 o 4 -9 1 1543.76 1495.69 47.93 o 5 -9 1 317.99 299.57 4.25 o 6 -9 1 499.54 487.15 24.92 o 7 -9 1 179.15 155.13 3.69 o 8 -9 1 68.90 60.38 3.86 o 9 -9 1 272.67 226.39 9.64 o -7 -8 1 56.40 58.05 5.83 o -6 -8 1 409.57 392.38 6.90 o -5 -8 1 175.93 182.23 14.33 o -4 -8 1 12.20 16.12 5.85 o -3 -8 1 395.63 411.78 5.49 o -2 -8 1 2253.49 2258.31 67.39 o -1 -8 1 63.63 72.63 4.39 o 0 -8 1 556.25 574.46 4.58 o 1 -8 1 696.24 629.11 8.70 o 2 -8 1 476.59 483.72 22.98 o 3 -8 1 2457.10 2485.10 39.62 o 4 -8 1 176.14 169.43 2.77 o 5 -8 1 2586.04 2620.12 91.54 o 6 -8 1 227.05 211.69 5.83 o 7 -8 1 3.42 2.85 2.10 o 8 -8 1 432.40 413.14 13.96 o 9 -8 1 0.39 1.16 2.49 o -8 -7 1 37.08 31.89 6.25 o -7 -7 1 35.09 44.89 6.00 o -6 -7 1 31.34 39.28 9.37 o -5 -7 1 395.77 373.26 24.60 o -4 -7 1 277.03 275.54 12.46 o -3 -7 1 1426.74 1394.55 9.67 o -2 -7 1 30.19 35.09 2.95 o -1 -7 1 2484.91 2526.43 66.11 o 0 -7 1 577.42 596.36 42.75 o 1 -7 1 358.61 362.76 21.45 o 2 -7 1 5723.01 5763.88 82.42 o 3 -7 1 720.92 746.20 39.93 o 4 -7 1 2963.36 2904.29 34.83 o 5 -7 1 5.90 10.76 2.90 o 6 -7 1 209.69 205.07 3.11 o 7 -7 1 1107.38 1071.78 8.90 o 8 -7 1 3.37 6.54 2.15 o 9 -7 1 176.93 185.49 3.46 o -8 -6 1 23.24 26.40 5.79 o -7 -6 1 771.23 779.47 10.80 o -6 -6 1 54.42 64.68 16.71 o -5 -6 1 968.79 948.91 13.70 o -4 -6 1 498.04 484.37 15.79 o -3 -6 1 543.57 503.12 28.56 o -2 -6 1 6873.51 6896.33 26.40 o -1 -6 1 82.86 81.88 2.57 o 0 -6 1 4707.82 4718.75 55.93 o 1 -6 1 5860.52 5824.34 182.40 o 2 -6 1 426.78 415.28 4.95 o 3 -6 1 3974.35 3844.91 12.81 o 4 -6 1 679.54 666.88 3.10 o 5 -6 1 2862.79 2754.12 36.70 o 6 -6 1 862.71 800.08 11.79 o 7 -6 1 20.67 19.99 1.99 o 8 -6 1 44.16 31.18 2.28 o 9 -6 1 91.22 84.81 4.00 o 10 -6 1 158.45 161.47 5.40 o -9 -5 1 14.53 15.37 3.64 o -8 -5 1 811.94 820.37 10.74 o -7 -5 1 106.69 101.59 4.96 o -6 -5 1 378.38 361.53 5.54 o -5 -5 1 2219.76 2177.06 15.19 o -4 -5 1 6.66 8.19 8.03 o -3 -5 1 10389.46 10171.20 284.60 o -2 -5 1 1.77 2.05 1.99 o -1 -5 1 11970.69 12232.12 434.61 o 0 -5 1 3563.26 3678.86 33.57 o 1 -5 1 1330.64 1383.32 53.48 o 2 -5 1 12594.48 12806.08 37.87 o 3 -5 1 16.19 49.67 4.95 o 4 -5 1 3920.78 3814.71 31.23 o 5 -5 1 341.35 362.24 3.49 o 6 -5 1 189.19 171.62 3.90 o 7 -5 1 159.76 121.54 6.76 o 8 -5 1 467.79 475.70 5.25 o 9 -5 1 835.49 833.76 26.07 o 10 -5 1 70.25 64.66 8.74 o -9 -4 1 371.31 387.15 26.27 o -8 -4 1 0.05 1.78 6.04 o -7 -4 1 445.57 417.22 11.76 o -6 -4 1 683.19 694.63 6.38 o -5 -4 1 985.16 944.07 6.16 o -4 -4 1 3166.17 2923.84 79.85 o -3 -4 1 47.97 62.76 2.26 o -2 -4 1 5028.90 5135.57 170.75 o -1 -4 1 1036.94 1144.85 4.42 o 0 -4 1 4130.70 3827.12 110.39 o 1 -4 1 9227.45 9439.88 117.92 o 2 -4 1 6224.76 6484.00 62.12 o 3 -4 1 6349.66 6203.24 9.97 o 4 -4 1 46.23 18.91 1.30 o 5 -4 1 9.77 16.00 6.58 o 6 -4 1 1755.69 1838.11 12.94 o 7 -4 1 294.10 298.78 10.40 o 8 -4 1 309.18 315.34 12.87 o 9 -4 1 662.08 687.36 29.42 o 10 -4 1 35.13 36.03 4.45 o -10 -3 1 89.85 86.34 5.20 o -9 -3 1 7.05 10.26 3.67 o -8 -3 1 680.40 696.75 7.86 o -7 -3 1 472.04 490.09 5.72 o -6 -3 1 1523.81 1439.96 7.72 o -5 -3 1 181.32 148.84 7.02 o -4 -3 1 199.45 195.49 3.68 o -3 -3 1 18405.98 18734.62 675.26 o -2 -3 1 8.33 22.54 1.99 o -1 -3 1 718.22 948.70 30.07 o 0 -3 1 4604.25 4614.40 62.52 o 1 -3 1 13853.17 13380.72 17.19 o 2 -3 1 4817.26 4680.77 8.14 o 3 -3 1 2621.99 3013.11 42.88 o 4 -3 1 375.96 350.54 3.63 o 5 -3 1 0.80 1.70 1.63 o 6 -3 1 1497.80 1490.14 15.84 o 7 -3 1 9.24 5.81 1.53 o 8 -3 1 933.78 966.85 25.84 o 9 -3 1 0.17 7.16 8.48 o 10 -3 1 256.70 266.59 16.85 o -10 -2 1 49.09 54.82 4.38 o -9 -2 1 1125.68 1144.32 48.10 o -8 -2 1 84.22 84.96 7.44 o -7 -2 1 1089.35 1039.89 5.50 o -6 -2 1 460.35 489.11 4.76 o -5 -2 1 4.34 12.77 5.52 o -4 -2 1 9841.02 9290.10 15.89 o -3 -2 1 437.23 419.58 4.28 o -2 -2 1 11335.70 11667.48 37.66 o -1 -2 1 27.64 41.53 1.76 o 0 -2 1 2193.59 2267.26 28.05 o 1 -2 1 2091.50 2059.81 35.90 o 2 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