#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204846.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_2204846_Fobs loop_ _publ_author_name 'Zhu, Zhi-Biao' 'Gao, Shan' 'Huo, Li-Hua' 'Ng, Seik Weng' _publ_section_title ; Hydrogen trisodium bis(5-sulfonatosalicylate) monohydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m192 _journal_page_last m194 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 126.018 _cell_angle_gamma 90.000 _cell_length_a 22.5627 _cell_length_b 5.4642 _cell_length_c 17.9010 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file bt6571Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.78 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 21725.43 22329.25 277.07 o 6 0 0 21459.89 22782.26 288.52 o 8 0 0 824.64 619.11 11.28 o 10 0 0 8586.11 8522.40 105.78 o 12 0 0 1781.80 2048.80 32.49 o 14 0 0 938.66 1008.19 11.39 o 16 0 0 550.19 556.85 7.28 o 18 0 0 842.45 803.06 10.33 o 20 0 0 149.22 119.67 6.12 o 22 0 0 2039.32 1992.95 30.25 o 1 1 0 523.14 532.01 3.30 o 3 1 0 4672.44 4809.97 26.95 o 5 1 0 33459.80 34254.56 258.98 o 7 1 0 5947.63 6657.94 46.03 o 9 1 0 89.32 166.00 4.91 o 11 1 0 1028.45 1072.34 12.57 o 13 1 0 11.69 25.95 5.15 o 15 1 0 200.69 225.81 5.34 o 17 1 0 1888.83 1747.01 14.87 o 19 1 0 1090.85 1147.72 11.23 o 21 1 0 2.23 -1.95 4.51 o 23 1 0 9.50 14.22 7.55 o 0 2 0 4581.50 4720.11 80.99 o 2 2 0 124.69 47.84 1.78 o 4 2 0 3766.68 3665.79 24.37 o 6 2 0 38.96 39.15 1.69 o 8 2 0 6.53 9.62 2.83 o 10 2 0 30070.07 31806.89 247.40 o 12 2 0 2416.03 2385.96 25.79 o 14 2 0 4915.85 5121.44 48.71 o 16 2 0 107.27 118.96 6.06 o 18 2 0 494.71 540.92 8.46 o 20 2 0 1407.37 1480.56 15.88 o 22 2 0 244.66 299.49 8.37 o 1 3 0 18.29 19.96 3.44 o 3 3 0 2868.39 2710.94 16.69 o 5 3 0 627.66 551.62 11.35 o 7 3 0 95.58 96.02 3.36 o 9 3 0 1074.62 1002.54 7.67 o 11 3 0 224.93 236.60 5.35 o 13 3 0 172.95 206.29 5.44 o 15 3 0 3090.16 2980.97 33.41 o 17 3 0 11.90 24.55 5.15 o 19 3 0 288.91 342.43 13.15 o 21 3 0 80.77 69.34 11.33 o 0 4 0 8087.01 7813.38 68.68 o 2 4 0 301.95 268.53 6.93 o 4 4 0 1370.14 1309.62 10.79 o 6 4 0 51.31 46.14 5.34 o 8 4 0 1180.51 1180.02 9.85 o 10 4 0 2666.31 2815.95 18.45 o 12 4 0 318.41 413.24 11.99 o 14 4 0 333.30 331.91 11.20 o 16 4 0 486.07 476.77 9.27 o 18 4 0 182.64 157.25 11.06 o 1 5 0 234.63 236.14 4.96 o 3 5 0 480.42 460.34 5.97 o 5 5 0 781.34 746.65 6.97 o 7 5 0 1342.55 1300.69 10.73 o 9 5 0 47.30 63.03 3.90 o 11 5 0 16.97 20.74 4.10 o 13 5 0 569.04 597.90 7.69 o 15 5 0 431.77 411.70 15.17 o 0 6 0 167.90 188.06 9.07 o 2 6 0 1001.18 974.77 8.81 o 4 6 0 20.52 17.66 3.91 o 6 6 0 42.35 25.32 3.38 o 8 6 0 293.66 288.70 4.98 o 10 6 0 200.76 144.38 15.96 o 12 6 0 739.15 806.56 19.15 o 1 7 0 90.50 131.72 5.79 o 3 7 0 350.79 371.09 14.20 o -23 1 1 1723.98 1735.39 19.17 o -21 1 1 1055.00 1048.03 11.37 o -19 1 1 2117.40 2232.79 18.95 o -17 1 1 3956.14 4026.35 46.38 o -15 1 1 1230.29 1235.51 15.83 o -13 1 1 2346.62 2380.61 15.62 o -11 1 1 2774.74 2696.40 18.52 o -9 1 1 21663.05 23452.11 174.87 o -7 1 1 19672.50 19995.34 144.98 o -5 1 1 6289.92 6550.89 177.64 o -3 1 1 17455.44 17643.90 158.04 o -1 1 1 6442.94 7070.63 39.10 o 1 1 1 11734.08 12442.53 71.52 o 3 1 1 102897.16 85104.19 742.75 o 5 1 1 10533.94 12489.43 80.80 o 7 1 1 2290.73 2428.06 27.83 o 9 1 1 1074.37 1039.51 25.09 o 11 1 1 463.13 460.61 6.29 o 13 1 1 6203.91 6388.91 50.56 o 15 1 1 1665.72 1715.97 21.48 o 17 1 1 9.90 6.68 3.94 o 19 1 1 56.65 68.29 5.58 o 21 1 1 46.45 38.92 6.04 o -22 2 1 64.80 29.17 11.84 o -20 2 1 45.30 44.63 6.55 o -18 2 1 714.33 646.58 10.95 o -16 2 1 628.84 579.65 13.23 o -14 2 1 593.18 563.80 10.20 o -12 2 1 281.45 304.21 7.06 o -10 2 1 7411.76 8272.88 59.38 o -8 2 1 1570.05 1721.52 15.68 o -6 2 1 2071.86 2140.50 21.36 o -4 2 1 323.42 237.83 3.66 o -2 2 1 82.21 107.59 2.52 o 0 2 1 5065.06 5220.94 34.14 o 2 2 1 6967.65 6999.32 67.89 o 4 2 1 24.96 42.68 1.86 o 6 2 1 2015.15 1945.59 12.40 o 8 2 1 2428.34 2656.85 20.01 o 10 2 1 1579.87 1664.74 18.79 o 12 2 1 3420.37 3470.94 27.43 o 14 2 1 204.48 202.86 7.22 o 16 2 1 9.18 10.19 5.33 o 18 2 1 369.36 410.74 6.73 o 20 2 1 310.06 287.77 9.18 o -21 3 1 160.88 187.43 10.71 o -19 3 1 2520.76 2380.92 20.91 o -17 3 1 1632.95 1575.00 23.30 o -15 3 1 0.85 2.30 3.98 o -13 3 1 3100.55 3248.81 27.85 o -11 3 1 1405.53 1489.58 15.20 o -9 3 1 1578.61 1650.74 11.40 o -7 3 1 19700.03 20012.22 128.99 o -5 3 1 306.74 302.95 3.96 o -3 3 1 11022.89 11319.04 69.23 o -1 3 1 817.98 712.45 6.24 o 1 3 1 1931.48 1875.04 13.15 o 3 3 1 2674.76 2585.26 15.85 o 5 3 1 175.69 178.79 4.52 o 7 3 1 489.94 505.91 4.89 o 9 3 1 298.78 390.02 8.21 o 11 3 1 1451.55 1359.84 12.94 o 13 3 1 2512.71 2575.31 22.38 o 15 3 1 314.96 284.07 8.19 o 17 3 1 1383.03 1327.47 13.85 o 19 3 1 103.04 100.60 6.94 o -20 4 1 323.91 275.07 9.66 o -18 4 1 0.95 5.06 7.25 o -16 4 1 8.70 54.28 13.59 o -14 4 1 1456.43 1384.88 14.69 o -12 4 1 331.39 307.88 7.27 o -10 4 1 57.92 57.19 3.94 o -8 4 1 12660.03 12413.88 79.05 o -6 4 1 250.73 292.07 4.41 o -4 4 1 2430.15 2502.09 15.42 o -2 4 1 4467.81 4249.64 26.82 o 0 4 1 2314.79 2293.45 17.38 o 2 4 1 525.31 533.28 5.69 o 4 4 1 66.30 78.27 5.37 o 6 4 1 2686.55 2745.70 19.08 o 8 4 1 2457.51 2420.38 23.80 o 10 4 1 3245.60 3200.71 20.21 o 12 4 1 111.60 95.75 4.53 o 14 4 1 370.47 336.85 9.03 o 16 4 1 1200.03 1221.76 14.56 o 18 4 1 424.21 324.85 15.75 o -17 5 1 83.78 113.19 23.45 o -15 5 1 81.54 86.73 5.30 o -13 5 1 161.29 120.19 7.17 o -11 5 1 1328.26 1279.46 10.57 o -9 5 1 1135.13 1050.54 9.05 o -7 5 1 1144.47 1024.25 9.48 o -5 5 1 2377.98 2424.26 15.95 o -3 5 1 2390.82 2245.96 17.40 o -1 5 1 1416.60 1430.30 12.46 o 1 5 1 58.19 69.23 3.25 o 3 5 1 3150.66 3091.47 21.30 o 5 5 1 1336.11 1159.12 9.36 o 7 5 1 149.13 154.48 3.62 o 9 5 1 44.02 52.61 2.72 o 11 5 1 242.33 277.09 8.24 o 13 5 1 1835.52 2005.89 28.53 o 15 5 1 406.24 615.47 36.93 o -12 6 1 14.62 21.60 12.35 o -10 6 1 192.21 208.98 5.45 o -8 6 1 3.44 8.82 3.58 o -6 6 1 755.63 827.86 8.56 o -4 6 1 2187.86 2187.45 19.18 o -2 6 1 0.09 2.13 3.22 o 0 6 1 325.46 283.37 5.43 o 2 6 1 1773.74 1701.76 11.58 o 4 6 1 272.45 250.17 5.66 o 6 6 1 656.50 609.28 6.89 o 8 6 1 142.77 134.31 6.59 o 10 6 1 1351.80 1440.54 26.87 o -3 7 1 330.60 347.44 10.23 o -1 7 1 60.81 75.16 5.81 o 1 7 1 113.09 113.84 9.38 o -24 0 2 286.41 283.57 15.43 o -22 0 2 151.28 123.91 9.89 o -20 0 2 2463.60 2573.45 27.52 o -18 0 2 363.74 370.94 7.06 o -16 0 2 19.34 20.82 9.43 o -14 0 2 11650.36 11776.27 161.44 o -12 0 2 22.96 21.36 6.50 o -10 0 2 4560.69 4313.16 53.46 o -8 0 2 3763.47 3505.04 34.54 o -6 0 2 43161.56 43380.06 413.53 o -4 0 2 10061.62 10419.66 84.58 o 2 0 2 7811.45 8111.77 52.07 o 4 0 2 74.23 53.87 2.10 o 6 0 2 4234.22 4045.83 52.08 o 8 0 2 8446.47 8026.98 114.46 o 10 0 2 2941.34 3129.38 22.75 o 12 0 2 10196.00 10679.38 78.61 o 14 0 2 4207.75 4499.49 41.92 o 16 0 2 7682.52 7505.65 78.52 o 18 0 2 1967.85 1900.13 17.08 o 20 0 2 29.29 35.48 8.32 o 22 0 2 135.69 173.75 11.07 o -23 1 2 189.22 182.03 10.83 o -21 1 2 1216.96 1106.19 13.97 o -19 1 2 9.85 3.27 6.38 o -17 1 2 3.12 10.46 1.16 o -15 1 2 2963.43 2908.59 19.10 o -13 1 2 278.43 256.42 5.92 o -11 1 2 9010.29 9701.57 131.83 o -9 1 2 45.25 15.24 1.02 o -7 1 2 9060.47 10551.54 126.77 o -5 1 2 1110.14 1046.97 13.13 o -3 1 2 58.18 72.43 1.84 o -1 1 2 7626.57 8130.65 41.09 o 1 1 2 44.53 46.37 1.44 o 3 1 2 16189.24 17382.48 112.24 o 5 1 2 6202.31 6698.95 40.40 o 7 1 2 1139.80 1301.41 10.50 o 9 1 2 2569.71 2674.82 20.06 o 11 1 2 2483.86 2502.99 44.40 o 13 1 2 67.50 66.97 3.74 o 15 1 2 360.56 358.79 5.64 o 17 1 2 19.61 31.40 8.50 o 19 1 2 404.93 492.04 7.85 o 21 1 2 179.17 127.67 7.16 o -24 2 2 614.52 693.10 14.19 o -22 2 2 150.45 148.73 9.90 o -20 2 2 1950.48 1970.28 21.03 o -18 2 2 16.33 11.30 6.29 o -16 2 2 8206.47 8162.42 117.21 o -14 2 2 11.13 24.86 11.28 o -12 2 2 702.56 641.05 7.83 o -10 2 2 1105.39 1052.01 12.78 o -8 2 2 1013.89 1193.23 9.24 o -6 2 2 243.46 322.76 4.37 o -4 2 2 3216.50 2734.22 25.29 o -2 2 2 105.68 157.76 2.68 o 0 2 2 11503.86 11986.77 70.73 o 2 2 2 6272.56 6792.23 77.36 o 4 2 2 1290.54 1690.88 10.78 o 6 2 2 24611.46 26286.56 153.75 o 8 2 2 123.91 155.38 5.87 o 10 2 2 1308.21 1221.53 12.46 o 12 2 2 2310.35 2319.43 19.74 o 14 2 2 687.01 714.69 10.30 o 16 2 2 568.82 631.28 7.76 o 18 2 2 1434.39 1502.80 13.88 o 20 2 2 77.78 92.62 7.61 o -21 3 2 127.75 178.22 9.72 o -19 3 2 516.08 498.94 10.53 o -17 3 2 45.00 58.11 5.12 o -15 3 2 5057.45 5044.47 45.43 o -13 3 2 1.89 12.63 7.17 o -11 3 2 16689.71 16235.38 123.35 o -9 3 2 915.35 905.36 7.57 o -7 3 2 35.06 53.93 4.77 o -5 3 2 15967.38 15815.71 99.72 o -3 3 2 8706.20 9106.55 49.83 o -1 3 2 1163.03 1101.80 7.19 o 1 3 2 322.95 476.39 4.42 o 3 3 2 3952.52 4139.23 24.97 o 5 3 2 241.86 219.12 3.48 o 7 3 2 6.92 9.63 1.92 o 9 3 2 984.32 988.57 11.61 o 11 3 2 2982.14 2897.01 25.07 o 13 3 2 2802.46 2830.94 24.10 o 15 3 2 9.90 9.71 4.59 o 17 3 2 164.83 203.07 6.46 o 19 3 2 221.01 243.74 7.92 o -20 4 2 23.73 25.70 6.94 o -18 4 2 0.29 9.62 5.39 o -16 4 2 728.63 769.09 9.38 o -14 4 2 1025.07 1185.60 12.57 o -12 4 2 597.38 601.34 6.21 o -10 4 2 1761.95 1828.80 13.12 o -8 4 2 5289.49 5334.65 34.53 o -6 4 2 6237.96 6043.84 42.30 o -4 4 2 6048.96 5989.81 35.35 o -2 4 2 1122.23 1123.46 7.97 o 0 4 2 279.87 259.38 3.90 o 2 4 2 1953.03 1900.47 11.98 o 4 4 2 0.31 3.21 2.13 o 6 4 2 573.64 590.84 6.44 o 8 4 2 1647.82 1723.65 10.78 o 10 4 2 7.67 3.85 1.98 o 12 4 2 19.00 11.20 5.55 o 14 4 2 44.00 64.27 7.42 o 16 4 2 2333.89 2428.94 59.54 o -17 5 2 0.14 5.66 4.53 o -15 5 2 548.29 576.23 10.77 o -13 5 2 1091.25 1065.45 12.85 o -11 5 2 1805.27 1845.23 13.80 o -9 5 2 2.94 -0.43 3.05 o -7 5 2 1002.51 1006.34 10.39 o -5 5 2 5005.46 4938.73 32.68 o -3 5 2 4.14 7.61 2.76 o -1 5 2 5234.62 5362.32 31.39 o 1 5 2 276.29 311.28 4.61 o 3 5 2 933.14 901.67 9.30 o 5 5 2 949.53 936.22 8.96 o 7 5 2 2.96 2.18 1.98 o 9 5 2 310.14 337.19 5.83 o 11 5 2 97.90 137.99 16.23 o 13 5 2 616.99 717.67 21.93 o 15 5 2 71.33 141.82 18.14 o -12 6 2 393.57 390.38 7.66 o -10 6 2 65.11 86.32 4.55 o -8 6 2 36.81 32.55 3.91 o -6 6 2 578.74 522.45 7.58 o -4 6 2 289.82 300.19 5.92 o -2 6 2 527.98 540.05 7.04 o 0 6 2 840.16 849.29 9.34 o 2 6 2 363.47 379.47 5.51 o 4 6 2 1323.16 1415.72 10.30 o 6 6 2 1019.66 1039.58 15.97 o 8 6 2 109.94 107.59 12.19 o 10 6 2 401.59 478.21 16.08 o -3 7 2 12.64 10.47 4.41 o -1 7 2 1302.52 1421.22 16.49 o 1 7 2 0.66 3.05 4.98 o -25 1 3 239.13 227.82 11.02 o -23 1 3 468.43 477.01 9.97 o -21 1 3 201.69 218.42 10.88 o -19 1 3 3879.68 3741.28 73.90 o -17 1 3 1621.05 1690.14 25.52 o -15 1 3 502.31 525.73 8.49 o -13 1 3 422.04 368.86 6.57 o -11 1 3 7399.63 7265.79 46.34 o -9 1 3 6156.79 5860.71 36.37 o -7 1 3 6814.27 7046.52 52.36 o -5 1 3 28042.75 27900.00 260.55 o -3 1 3 232.50 224.82 2.82 o -1 1 3 19652.34 19231.62 214.49 o 1 1 3 5972.51 5771.78 71.36 o 3 1 3 3361.14 3371.74 17.75 o 5 1 3 13188.79 13624.77 89.80 o 7 1 3 3314.11 3586.63 19.23 o 9 1 3 8307.39 8878.25 57.28 o 11 1 3 3843.72 3957.78 26.42 o 13 1 3 9.13 11.21 4.50 o 15 1 3 3054.95 3114.64 20.89 o 17 1 3 1.28 3.13 3.61 o 19 1 3 960.70 959.97 10.06 o 21 1 3 821.19 816.99 14.96 o -24 2 3 526.15 505.78 14.12 o -22 2 3 77.72 60.36 7.79 o -20 2 3 870.67 962.84 15.27 o -18 2 3 2448.63 2520.02 23.77 o -16 2 3 61.69 65.39 5.03 o -14 2 3 1.52 -1.35 3.31 o -12 2 3 2056.13 2000.16 18.08 o -10 2 3 2288.55 2191.62 17.60 o -8 2 3 2392.34 2833.79 17.79 o -6 2 3 285.63 239.78 4.56 o -4 2 3 3108.25 3564.81 21.34 o -2 2 3 5825.13 6003.64 35.43 o 0 2 3 7481.40 8635.17 112.62 o 2 2 3 6881.84 7396.87 94.76 o 4 2 3 641.42 930.21 9.32 o 6 2 3 2698.52 2844.19 15.77 o 8 2 3 2182.73 2488.66 27.14 o 10 2 3 747.54 707.13 9.00 o 12 2 3 2373.03 2360.72 16.99 o 14 2 3 166.12 173.86 5.03 o 16 2 3 79.68 51.08 4.08 o 18 2 3 0.19 3.64 4.48 o 20 2 3 492.88 432.60 16.71 o -23 3 3 2.68 5.02 9.74 o -21 3 3 175.11 222.36 10.80 o -19 3 3 16.43 38.07 9.71 o -17 3 3 49.61 60.75 5.21 o -15 3 3 119.59 93.57 5.62 o -13 3 3 3368.18 3438.49 28.35 o -11 3 3 15.65 36.80 2.24 o -9 3 3 8454.22 8481.24 53.44 o -7 3 3 1400.42 1446.16 10.24 o -5 3 3 387.88 385.37 6.99 o -3 3 3 4389.45 4623.94 29.20 o -1 3 3 4092.11 4383.31 23.55 o 1 3 3 4626.70 4561.74 24.80 o 3 3 3 151.71 210.00 2.20 o 5 3 3 4389.50 4626.01 25.68 o 7 3 3 27.11 33.69 3.86 o 9 3 3 3733.11 3774.28 32.18 o 11 3 3 33.66 30.61 3.86 o 13 3 3 253.82 237.87 4.77 o 15 3 3 122.30 129.58 6.37 o 17 3 3 3.21 2.09 6.19 o 19 3 3 873.84 876.21 12.17 o -20 4 3 414.85 399.61 10.38 o -18 4 3 211.42 168.79 6.29 o -16 4 3 21.01 27.19 5.20 o -14 4 3 2863.49 2786.70 28.12 o -12 4 3 1825.48 1812.54 13.10 o -10 4 3 2401.11 2464.92 17.60 o -8 4 3 4534.49 4602.69 30.52 o -6 4 3 586.35 637.29 7.15 o -4 4 3 4.77 12.48 2.99 o -2 4 3 1175.10 1092.35 7.74 o 0 4 3 20.61 21.44 2.80 o 2 4 3 1113.46 1076.60 7.88 o 4 4 3 516.81 525.63 4.66 o 6 4 3 845.35 857.74 10.46 o 8 4 3 1858.45 1905.16 20.07 o 10 4 3 748.71 650.21 12.61 o 12 4 3 4.93 0.33 4.44 o 14 4 3 304.86 282.53 12.97 o 16 4 3 327.89 318.00 20.88 o -17 5 3 326.05 384.97 7.85 o -15 5 3 55.59 73.02 5.49 o -13 5 3 172.93 177.14 6.51 o -11 5 3 1043.41 990.08 11.13 o -9 5 3 100.33 101.65 5.81 o -7 5 3 1084.65 1001.62 9.86 o -5 5 3 119.53 115.20 4.67 o -3 5 3 957.18 946.79 10.17 o -1 5 3 471.85 521.11 5.54 o 1 5 3 581.80 502.52 5.34 o 3 5 3 1092.38 999.26 7.58 o 5 5 3 595.89 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