#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204999.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_2204999_Fobs loop_ _publ_author_name 'Gao, Shan' 'Zhu, Zhi-Bao' 'Huo, Li-Hua' 'Ng, Seik Weng' _publ_section_title ; Poly[di-\m-aqua-bis(\m~8~-3-carboxylato-4-hydroxybenzenesulfonato)tetrasilver(I)] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m282 _journal_page_last m284 _journal_volume 61 _journal_year 2005 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.911 _cell_angle_gamma 90.000 _cell_length_a 7.4931 _cell_length_b 16.2368 _cell_length_c 8.2531 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file bt6577Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.83 _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, -z' 'x-1/2, -y, z-1/2' 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 18082.54 17890.12 121.46 o 4 0 0 39490.47 40868.73 856.09 o 6 0 0 23023.16 24216.02 489.20 o 8 0 0 3635.13 3694.38 17.71 o 1 1 0 14963.42 14860.72 62.77 o 2 1 0 10396.88 11076.46 47.34 o 3 1 0 9112.53 9203.44 107.60 o 4 1 0 4513.34 4642.82 34.58 o 5 1 0 674.47 653.87 5.13 o 6 1 0 4021.69 4075.78 32.03 o 7 1 0 1090.95 1091.61 18.85 o 8 1 0 154.61 161.10 9.23 o 9 1 0 375.08 369.33 15.69 o 1 2 0 8095.15 8731.01 17.06 o 2 2 0 15455.70 16114.62 140.53 o 3 2 0 1162.79 1312.07 8.25 o 4 2 0 9237.20 9397.71 18.65 o 5 2 0 2408.50 2449.60 10.40 o 6 2 0 1533.21 1522.49 12.93 o 7 2 0 155.51 152.00 6.72 o 8 2 0 767.72 796.59 20.77 o 9 2 0 2.69 16.76 7.07 o 0 3 0 20382.41 19379.75 100.24 o 1 3 0 164.18 163.05 4.01 o 2 3 0 21461.54 21224.07 92.89 o 3 3 0 41.26 38.72 6.92 o 4 3 0 4553.79 4526.50 28.31 o 5 3 0 350.24 337.65 10.54 o 6 3 0 1765.04 1735.03 16.32 o 7 3 0 151.45 175.81 8.15 o 8 3 0 2166.12 2068.02 31.79 o 9 3 0 1.84 12.50 6.30 o 0 4 0 9891.40 10000.28 91.45 o 1 4 0 668.59 732.72 5.33 o 2 4 0 38391.28 36313.74 217.71 o 3 4 0 2394.15 2497.02 15.72 o 4 4 0 16528.27 16938.22 108.23 o 5 4 0 73.29 75.50 4.39 o 6 4 0 1091.13 1120.73 13.16 o 7 4 0 15.80 33.33 9.45 o 8 4 0 2945.36 2925.21 32.89 o 9 4 0 26.42 23.60 15.72 o 0 5 0 9996.04 9977.87 69.15 o 1 5 0 38020.66 35514.77 174.31 o 2 5 0 37847.66 36214.34 211.81 o 3 5 0 11927.06 12225.35 72.18 o 4 5 0 11742.50 11787.88 82.32 o 5 5 0 4858.85 4980.14 29.55 o 6 5 0 2858.28 2886.07 8.58 o 7 5 0 3242.67 3409.21 16.53 o 8 5 0 1312.42 1310.36 27.65 o 9 5 0 155.02 189.27 19.10 o 0 6 0 6541.86 7145.01 69.37 o 1 6 0 2784.86 2702.28 11.98 o 2 6 0 51.59 104.00 12.88 o 3 6 0 534.01 579.71 4.06 o 4 6 0 52.62 70.90 6.29 o 5 6 0 481.54 488.60 11.41 o 6 6 0 60.87 79.08 5.52 o 7 6 0 527.31 554.32 13.35 o 8 6 0 22.76 45.73 7.69 o 9 6 0 2.72 9.17 9.15 o 0 7 0 44398.49 42063.27 638.50 o 1 7 0 536.19 591.14 5.16 o 2 7 0 30907.37 30999.69 187.64 o 3 7 0 600.76 615.77 8.34 o 4 7 0 9421.74 9301.63 63.17 o 5 7 0 444.35 500.11 5.46 o 6 7 0 8125.45 7890.11 50.92 o 7 7 0 185.92 147.25 6.38 o 8 7 0 691.95 652.76 12.56 o 9 7 0 10.82 0.11 12.08 o 0 8 0 34047.75 34450.94 507.82 o 1 8 0 10654.51 10517.52 37.60 o 2 8 0 8836.29 8737.06 33.82 o 3 8 0 6310.96 6153.84 47.03 o 4 8 0 7123.53 6946.84 47.21 o 5 8 0 2238.87 2124.48 19.51 o 6 8 0 5906.31 5517.25 37.52 o 7 8 0 555.97 559.92 7.78 o 8 8 0 190.66 174.62 13.48 o 0 9 0 15075.90 15188.03 186.43 o 1 9 0 1136.34 995.60 13.42 o 2 9 0 8410.48 8226.94 21.52 o 3 9 0 4494.45 4492.39 56.39 o 4 9 0 8666.20 8685.95 32.35 o 5 9 0 253.99 275.10 7.61 o 6 9 0 3178.06 3170.37 28.39 o 7 9 0 164.36 209.90 7.82 o 8 9 0 217.44 230.80 13.28 o 0 10 0 1454.40 1505.14 18.72 o 1 10 0 5512.33 5206.02 14.10 o 2 10 0 2645.96 2726.16 8.10 o 3 10 0 6505.03 6270.43 23.07 o 4 10 0 572.78 524.75 6.45 o 5 10 0 2111.50 2148.21 28.76 o 6 10 0 319.59 255.43 7.14 o 7 10 0 228.20 304.61 8.94 o 8 10 0 349.10 270.79 14.12 o 0 11 0 37.78 68.77 10.13 o 1 11 0 3688.79 3747.23 13.00 o 2 11 0 4540.15 4489.58 19.92 o 3 11 0 110.15 125.33 6.39 o 4 11 0 1301.93 1282.66 11.80 o 5 11 0 514.72 508.13 7.88 o 6 11 0 14.78 12.39 5.93 o 7 11 0 302.73 261.44 20.68 o 8 11 0 767.16 702.27 12.91 o 0 12 0 15372.15 15415.37 220.75 o 1 12 0 5391.81 5123.21 30.89 o 2 12 0 17831.56 17861.22 143.99 o 3 12 0 1367.74 1362.44 12.14 o 4 12 0 8803.56 8766.64 50.37 o 5 12 0 2269.72 2229.00 23.74 o 6 12 0 1515.30 1387.65 18.62 o 7 12 0 343.39 366.84 9.28 o 0 13 0 940.36 941.85 17.18 o 1 13 0 11205.28 10839.10 52.21 o 2 13 0 540.77 494.77 10.00 o 3 13 0 1613.27 1528.42 20.63 o 4 13 0 267.56 260.11 7.92 o 5 13 0 3229.79 3136.96 19.54 o 6 13 0 7.21 24.14 9.58 o 7 13 0 1360.78 1180.30 34.41 o 0 14 0 1004.98 1041.91 13.85 o 1 14 0 163.33 138.26 8.79 o 2 14 0 1723.74 1752.14 18.67 o 3 14 0 1213.93 1182.90 10.88 o 4 14 0 112.84 122.09 7.40 o 5 14 0 406.52 467.38 9.22 o 6 14 0 865.19 794.58 8.75 o 7 14 0 63.02 92.14 10.49 o 0 15 0 5588.72 5821.83 56.16 o 1 15 0 2222.67 2137.53 17.67 o 2 15 0 26.89 22.68 8.98 o 3 15 0 778.20 725.37 8.80 o 4 15 0 217.84 197.85 8.06 o 5 15 0 631.83 627.83 9.18 o 6 15 0 551.28 430.88 10.54 o 0 16 0 7349.32 7419.92 91.80 o 1 16 0 560.86 564.63 11.99 o 2 16 0 2026.26 2041.67 15.01 o 3 16 0 95.18 113.46 8.42 o 4 16 0 2098.56 2048.60 14.61 o 5 16 0 18.89 31.94 9.31 o 6 16 0 1604.99 1584.56 14.48 o 0 17 0 1494.29 1557.84 21.50 o 1 17 0 5732.38 5571.36 37.21 o 2 17 0 929.11 923.17 10.74 o 3 17 0 7775.78 7745.91 51.79 o 4 17 0 822.88 785.87 16.59 o 5 17 0 1884.18 1900.39 28.12 o 0 18 0 1292.73 1238.35 26.75 o 1 18 0 51.53 68.07 11.02 o 2 18 0 48.74 52.95 10.18 o 3 18 0 463.28 454.32 21.52 o 4 18 0 160.24 151.20 9.42 o 5 18 0 10.25 11.68 13.38 o 0 19 0 247.19 276.14 15.98 o 1 19 0 108.05 106.79 10.77 o 2 19 0 3297.60 3425.15 27.06 o 3 19 0 74.96 97.58 10.06 o 4 19 0 1005.92 1022.09 13.74 o 0 20 0 167.34 189.56 13.74 o 1 20 0 1760.49 1787.13 26.49 o 2 20 0 775.67 851.23 17.70 o 3 20 0 244.53 257.11 12.31 o 0 21 0 359.98 397.98 15.16 o -7 0 1 2693.97 2827.61 27.17 o -5 0 1 7503.58 7978.64 67.71 o -3 0 1 1174.71 1026.91 4.13 o -1 0 1 54149.36 43239.42 9.72 o 1 0 1 12510.67 13272.05 100.95 o 3 0 1 18980.15 20272.44 234.53 o 5 0 1 6050.67 6145.42 65.79 o 7 0 1 18.41 38.20 6.07 o 9 0 1 911.97 881.26 30.21 o -9 1 1 477.10 469.70 20.50 o -8 1 1 5.83 16.78 3.32 o -7 1 1 142.91 144.09 9.23 o -6 1 1 4226.47 4211.47 42.13 o -5 1 1 1847.39 1884.63 12.13 o -4 1 1 10359.10 11001.42 100.92 o -3 1 1 9415.03 10331.46 62.87 o -2 1 1 2078.78 2198.45 45.88 o -1 1 1 1094.46 1135.49 12.28 o 1 1 1 15390.45 15595.23 69.87 o 2 1 1 82565.84 72289.27 336.35 o 3 1 1 1622.86 1698.51 26.73 o 4 1 1 61.91 124.34 4.18 o 5 1 1 383.26 377.55 3.97 o 6 1 1 2136.47 2142.72 24.76 o 7 1 1 997.30 1020.00 6.25 o 8 1 1 617.96 617.71 9.71 o 9 1 1 3.63 8.98 5.10 o -8 2 1 104.45 90.49 4.42 o -7 2 1 630.14 608.97 14.99 o -6 2 1 1047.90 1084.30 8.04 o -5 2 1 70.53 68.70 3.90 o -4 2 1 98.06 97.92 3.26 o -3 2 1 1731.35 1808.16 21.42 o -2 2 1 5314.93 5437.74 40.12 o -1 2 1 2673.70 2782.81 19.30 o 0 2 1 13.92 61.59 3.06 o 1 2 1 500.77 544.78 3.26 o 2 2 1 8124.88 9059.63 70.06 o 3 2 1 770.66 748.43 5.41 o 4 2 1 880.88 815.69 19.61 o 5 2 1 569.60 577.86 8.27 o 6 2 1 0.90 15.86 6.07 o 7 2 1 104.60 105.46 5.89 o 8 2 1 34.56 64.43 13.36 o 9 2 1 11.60 22.81 6.29 o -8 3 1 62.84 62.60 3.29 o -7 3 1 476.04 472.21 5.56 o -6 3 1 45.09 52.69 7.31 o -5 3 1 30.23 26.39 3.57 o -4 3 1 641.36 674.10 4.36 o -3 3 1 265.26 309.02 2.73 o -2 3 1 239.21 258.88 3.65 o -1 3 1 5034.84 5102.85 21.00 o 0 3 1 0.25 23.83 5.87 o 1 3 1 2005.00 2156.83 8.05 o 2 3 1 3363.01 3289.59 17.72 o 3 3 1 12.34 49.09 11.42 o 4 3 1 522.96 531.09 7.92 o 5 3 1 760.92 850.33 6.64 o 6 3 1 44.03 54.24 6.06 o 7 3 1 419.12 406.86 16.90 o 8 3 1 4.05 3.53 6.69 o 9 3 1 96.83 101.76 5.84 o -9 4 1 126.34 130.58 7.17 o -8 4 1 176.39 189.68 10.19 o -7 4 1 17.13 17.04 3.35 o -6 4 1 164.50 171.38 5.04 o -5 4 1 730.35 733.62 8.39 o -4 4 1 820.61 864.15 3.82 o -3 4 1 3913.53 3975.45 18.74 o -2 4 1 6659.02 6822.66 42.77 o -1 4 1 15.04 54.79 8.51 o 0 4 1 3597.19 3837.88 7.74 o 1 4 1 9820.77 9925.65 46.54 o 2 4 1 136.67 147.55 9.37 o 3 4 1 1281.35 1365.90 15.54 o 4 4 1 1342.99 1456.49 13.42 o 5 4 1 18.37 34.52 5.26 o 6 4 1 430.40 461.50 14.49 o 7 4 1 1171.20 1175.64 17.05 o 8 4 1 9.36 19.98 6.62 o 9 4 1 23.42 25.24 8.03 o -9 5 1 68.04 57.56 7.25 o -8 5 1 891.56 876.06 42.40 o -7 5 1 1.97 2.78 2.68 o -6 5 1 3409.26 3520.30 32.24 o -5 5 1 681.21 692.59 4.99 o -4 5 1 2004.30 1955.22 12.39 o -3 5 1 1668.83 1610.12 7.26 o -2 5 1 21391.61 21112.62 86.76 o -1 5 1 1592.47 1634.85 8.57 o 0 5 1 7063.49 6826.03 15.35 o 1 5 1 5527.96 5859.16 78.16 o 2 5 1 23572.33 24085.00 151.19 o 3 5 1 862.04 865.74 4.22 o 4 5 1 4717.35 4615.74 36.18 o 5 5 1 283.94 299.98 5.20 o 6 5 1 1294.98 1359.94 12.04 o 7 5 1 243.48 254.96 5.40 o 8 5 1 131.39 146.11 5.45 o 9 5 1 0.63 18.26 8.93 o -9 6 1 373.04 363.44 12.38 o -8 6 1 46.58 88.67 56.39 o -7 6 1 1356.92 1346.36 8.72 o -6 6 1 160.82 157.20 4.90 o -5 6 1 11523.32 11675.78 21.82 o -4 6 1 165.17 147.35 4.49 o -3 6 1 3675.91 3439.62 18.36 o -2 6 1 100.30 100.78 3.50 o -1 6 1 18750.66 19201.20 110.14 o 0 6 1 1273.58 1430.63 19.82 o 1 6 1 23634.83 23473.48 199.09 o 2 6 1 252.55 265.29 4.74 o 3 6 1 12963.93 12954.74 73.47 o 4 6 1 130.70 102.24 5.98 o 5 6 1 2103.41 2083.88 15.52 o 6 6 1 107.01 123.49 7.41 o 7 6 1 489.04 500.95 8.13 o 8 6 1 7.43 8.79 5.24 o 9 6 1 513.15 513.29 8.65 o -9 7 1 1.36 -12.15 17.55 o -8 7 1 168.18 153.19 11.54 o -7 7 1 834.64 781.33 20.70 o -6 7 1 816.41 752.24 16.23 o -5 7 1 1.22 14.86 3.98 o -4 7 1 4702.91 4531.67 24.15 o -3 7 1 1957.63 1987.13 11.34 o -2 7 1 353.69 357.27 5.02 o -1 7 1 6569.73 6410.72 30.68 o 0 7 1 7852.55 8265.77 44.35 o 1 7 1 993.64 1068.25 10.37 o 2 7 1 7983.63 8177.00 30.84 o 3 7 1 1340.42 1323.00 11.30 o 4 7 1 567.92 560.88 5.59 o 5 7 1 1924.75 1898.93 16.39 o 6 7 1 632.41 598.35 6.52 o 7 7 1 10.64 27.56 9.70 o 8 7 1 153.13 146.40 6.04 o 9 7 1 25.55 31.19 16.05 o -8 8 1 77.18 96.35 25.34 o -7 8 1 385.66 340.13 11.26 o -6 8 1 666.16 642.75 11.25 o -5 8 1 200.71 191.22 5.41 o -4 8 1 2105.02 2015.48 9.10 o -3 8 1 975.27 1064.01 7.46 o -2 8 1 24.71 21.56 6.72 o -1 8 1 3814.17 4115.83 23.04 o 0 8 1 10185.58 10869.58 46.98 o 1 8 1 1031.94 1013.43 8.31 o 2 8 1 1435.59 1277.64 12.07 o 3 8 1 6.93 9.92 5.75 o 4 8 1 1935.86 1748.14 12.50 o 5 8 1 1109.83 1078.08 8.09 o 6 8 1 50.18 31.58 5.76 o 7 8 1 574.57 589.03 18.36 o 8 8 1 174.84 160.96 8.27 o -8 9 1 15.69 20.86 9.53 o -7 9 1 25.37 42.49 7.90 o -6 9 1 4.90 17.33 9.71 o -5 9 1 333.55 291.87 6.65 o -4 9 1 376.12 370.79 6.79 o -3 9 1 94.48 128.34 5.07 o -2 9 1 293.62 302.28 7.11 o -1 9 1 326.95 299.33 5.52 o 0 9 1 407.57 339.26 10.01 o 1 9 1 408.23 413.72 6.07 o 2 9 1 357.64 332.54 5.77 o 3 9 1 11.07 19.01 9.01 o 4 9 1 1.82 8.00 5.96 o 5 9 1 75.92 104.01 6.99 o 6 9 1 637.75 614.68 10.45 o 7 9 1 29.90 13.20 10.41 o 8 9 1 47.73 52.07 9.64 o -8 10 1 32.47 57.86 9.40 o -7 10 1 702.52 727.16 9.91 o -6 10 1 131.88 147.21 8.71 o -5 10 1 744.11 796.73 6.67 o -4 10 1 4022.49 4062.28 9.95 o -3 10 1 1524.68 1493.20 9.38 o -2 10 1 1537.49 1476.30 7.75 o -1 10 1 3940.50 3754.95 15.32 o 0 10 1 7339.67 7199.58 15.99 o 1 10 1 2002.59 1841.36 10.85 o 2 10 1 1556.64 1430.08 13.07 o 3 10 1 1801.38 1740.05 10.98 o 4 10 1 847.32 859.85 15.19 o 5 10 1 923.83 895.34 12.88 o 6 10 1 1058.51 1054.71 18.56 o 7 10 1 105.89 127.51 9.40 o 8 10 1 177.53 185.12 12.89 o -8 11 1 285.96 300.38 36.96 o -7 11 1 818.19 827.02 11.73 o -6 11 1 901.94 844.01 9.15 o -5 11 1 18.47 17.71 5.95 o -4 11 1 1917.41 1912.56 7.56 o -3 11 1 515.32 515.05 8.25 o -2 11 1 4200.17 4217.09 35.70 o -1 11 1 3656.17 3509.20 28.02 o 0 11 1 3795.49 3753.04 31.55 o 1 11 1 2.32 -2.38 7.48 o 2 11 1 3367.92 3370.78 26.25 o 3 11 1 709.72 673.39 12.63 o 4 11 1 1803.34 1836.83 17.29 o 5 11 1 929.66 859.94 14.35 o 6 11 1 334.00 368.90 9.66 o 7 11 1 42.20 43.14 6.78 o 8 11 1 69.26 81.30 15.22 o -7 12 1 35.34 38.19 19.26 o -6 12 1 72.45 83.93 5.34 o -5 12 1 4040.89 3876.66 17.33 o -4 12 1 336.67 349.64 6.69 o -3 12 1 3480.22 3413.46 13.33 o -2 12 1 1179.02 1213.32 15.94 o -1 12 1 591.61 607.51 9.49 o 0 12 1 3943.24 3771.47 14.85 o 1 12 1 12441.03 12458.91 98.93 o 2 12 1 72.49 94.00 7.29 o 3 12 1 4525.77 4485.96 22.23 o 4 12 1 3277.06 3250.05 29.83 o 5 12 1 1.97 21.70 7.55 o 6 12 1 15.91 26.63 10.59 o 7 12 1 1243.17 1123.78 25.72 o -7 13 1 628.73 607.94 16.79 o -6 13 1 918.18 854.40 10.97 o -5 13 1 579.71 586.35 7.97 o -4 13 1 117.19 125.03 6.64 o -3 13 1 2498.92 2459.14 9.31 o -2 13 1 5334.06 5454.34 18.74 o -1 13 1 1394.06 1402.11 10.17 o 0 13 1 699.10 684.84 15.99 o 1 13 1 3557.19 3436.48 22.22 o 2 13 1 3723.37 3648.38 20.58 o 3 13 1 1758.80 1652.57 10.47 o 4 13 1 1220.39 1094.10 8.75 o 5 13 1 289.26 283.63 9.87 o 6 13 1 492.10 435.73 8.47 o 7 13 1 272.31 234.64 14.45 o -7 14 1 4.16 11.94 15.94 o -6 14 1 99.09 66.67 6.24 o -5 14 1 230.93 253.35 11.13 o -4 14 1 389.48 353.46 11.91 o -3 14 1 249.60 249.45 9.26 o -2 14 1 58.69 61.15 12.14 o -1 14 1 18.92 10.66 10.71 o 0 14 1 684.13 726.60 9.47 o 1 14 1 915.53 886.50 11.27 o 2 14 1 167.09 185.37 8.07 o 3 14 1 77.06 85.13 9.01 o 4 14 1 1.51 14.51 7.85 o 5 14 1 1.77 3.09 9.48 o 6 14 1 16.31 16.99 8.23 o 7 14 1 191.22 164.35 9.86 o -6 15 1 2.72 -2.41 6.64 o -5 15 1 42.66 66.49 9.21 o -4 15 1 8.91 23.82 9.59 o -3 15 1 1525.04 1464.55 11.06 o -2 15 1 5.94 13.67 8.95 o -1 15 1 482.15 469.93 9.03 o 0 15 1 109.18 140.54 12.49 o 1 15 1 435.46 390.03 9.57 o 2 15 1 2.87 -1.55 9.80 o 3 15 1 21.67 22.77 8.68 o 4 15 1 131.81 147.29 10.26 o 5 15 1 266.31 300.22 8.75 o 6 15 1 50.30 59.37 12.29 o -6 16 1 22.40 36.05 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