#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/51/2015195.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_2015195_Fobs loop_ _publ_author_name 'Nichol, Gary S.' 'Clegg, William' _publ_section_title ; Polymorphism in an unexpected caesium complex of 5-hydroxyhydurilic acid ; _journal_coeditor_code SK1870 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m459 _journal_page_last m462 _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 91.654 _cell_angle_gamma 90.000 _cell_length_a 12.1244 _cell_length_b 8.1353 _cell_length_c 23.2668 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.7518 _[local]_cod_data_source_file sk1870IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' gsn99 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 509.83 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 2 0 0 90909.66 94532.61 1545.39 o 4 0 0 64139.88 68711.90 1752.72 o 6 0 0 49407.15 49535.54 873.59 o 8 0 0 28739.78 28596.29 568.70 o 10 0 0 20275.35 19772.68 446.22 o 12 0 0 5405.61 5455.20 392.32 o 14 0 0 842.29 1119.26 309.73 o 1 1 0 1171.46 1305.15 33.77 o 3 1 0 41418.13 43375.57 522.99 o 5 1 0 44044.13 45825.42 566.34 o 7 1 0 1550.16 1766.39 67.11 o 9 1 0 16647.94 16843.42 309.05 o 11 1 0 2203.81 2567.35 148.37 o 13 1 0 111.11 201.52 105.31 o 15 1 0 299.33 734.43 229.96 o 0 2 0 220411.81 205840.23 3304.26 o 2 2 0 4938.53 5241.22 120.42 o 4 2 0 60.47 67.96 40.07 o 6 2 0 18173.32 18315.84 305.21 o 8 2 0 28602.11 28905.28 471.85 o 10 2 0 9042.67 8887.13 241.89 o 12 2 0 2414.65 2648.27 216.50 o 14 2 0 1978.91 2410.33 346.84 o 1 3 0 6607.59 6905.77 117.76 o 3 3 0 65939.27 66734.88 879.48 o 5 3 0 41296.44 40953.02 658.40 o 7 3 0 6354.96 6226.80 182.51 o 9 3 0 18901.08 18733.37 494.78 o 11 3 0 20306.28 19993.75 435.36 o 13 3 0 13399.88 12559.19 340.73 o 15 3 0 4533.49 5151.55 270.53 o 0 4 0 15.95 -31.10 60.27 o 2 4 0 47.89 102.54 37.79 o 4 4 0 3749.26 4278.13 109.48 o 6 4 0 2.81 17.61 52.73 o 8 4 0 2572.30 2709.72 123.98 o 10 4 0 385.95 570.65 78.23 o 12 4 0 872.93 1167.33 152.72 o 14 4 0 494.65 786.21 124.65 o 1 5 0 3327.41 3287.65 88.74 o 3 5 0 51656.64 50681.92 712.63 o 5 5 0 55839.95 53610.89 977.69 o 7 5 0 12845.43 12605.39 304.50 o 9 5 0 641.41 826.74 119.40 o 11 5 0 12730.81 11946.73 331.47 o 13 5 0 25674.54 23785.44 543.96 o 0 6 0 12190.93 11661.23 292.83 o 2 6 0 7669.40 7703.31 181.82 o 4 6 0 734.94 1001.74 187.17 o 6 6 0 2761.22 2674.59 127.13 o 8 6 0 4428.15 4332.00 176.99 o 10 6 0 5868.49 5989.15 251.70 o 12 6 0 121.64 435.11 127.08 o 1 7 0 2581.21 2652.48 102.32 o 3 7 0 20396.21 19748.77 412.62 o 5 7 0 15765.89 14401.32 345.31 o 7 7 0 359.28 518.48 101.86 o 9 7 0 224.33 325.49 97.88 o 11 7 0 3523.64 3890.36 191.18 o 0 8 0 19318.79 19336.58 819.43 o 2 8 0 18661.87 18375.79 470.67 o 4 8 0 1898.96 2212.79 236.12 o 6 8 0 11781.04 11095.23 366.96 o 8 8 0 19886.44 18500.79 448.18 o 10 8 0 7280.86 7367.38 282.76 o 1 9 0 196.63 712.07 172.26 o 3 9 0 213.91 366.66 92.94 o 5 9 0 64.49 312.31 184.35 o 7 9 0 52.00 387.08 118.19 o 0 10 0 14712.57 15009.99 789.99 o 2 10 0 10277.38 10525.80 457.14 o 4 10 0 766.06 1628.36 194.86 o 6 10 0 5175.56 6451.59 478.11 o -15 1 1 2905.98 3464.74 239.54 o -13 1 1 5476.64 6032.91 256.73 o -11 1 1 21578.60 20347.92 421.39 o -9 1 1 55881.93 55004.29 865.02 o -7 1 1 20608.76 21718.66 313.22 o -5 1 1 1557.00 1980.97 60.60 o -3 1 1 190587.38 178363.78 2830.59 o -1 1 1 52811.42 51316.78 2762.00 o 1 1 1 1463.35 1923.38 39.02 o 3 1 1 8740.87 9221.80 135.76 o 5 1 1 9702.88 9643.17 156.44 o 7 1 1 62889.07 61271.43 760.34 o 9 1 1 53233.16 51116.55 738.29 o 11 1 1 343.50 775.97 100.03 o 13 1 1 15194.06 15636.78 623.32 o 15 1 1 23386.71 21631.65 694.83 o -14 2 1 7423.99 7409.00 296.50 o -12 2 1 26356.23 24517.90 500.78 o -10 2 1 2358.37 2520.31 192.08 o -8 2 1 32903.45 31521.44 551.99 o -6 2 1 22767.33 23031.83 358.44 o -4 2 1 7367.35 7429.50 139.78 o -2 2 1 5023.63 5361.09 102.37 o 0 2 1 6432.04 6226.43 124.94 o 2 2 1 54458.50 55930.01 665.49 o 4 2 1 120719.81 123178.78 1428.86 o 6 2 1 1363.74 1574.64 55.46 o 8 2 1 6764.33 6742.90 163.91 o 10 2 1 5621.65 5889.87 194.76 o 12 2 1 9221.32 9215.43 333.80 o 14 2 1 4682.57 4957.82 239.19 o -15 3 1 259.40 1189.31 177.52 o -13 3 1 3154.88 3265.01 252.66 o -11 3 1 11384.02 11056.81 321.98 o -9 3 1 20733.05 19891.22 438.80 o -7 3 1 37.46 237.61 55.25 o -5 3 1 3760.38 3978.99 133.77 o -3 3 1 6485.06 6658.65 159.34 o -1 3 1 36948.13 37167.52 461.47 o 1 3 1 61184.48 61208.84 1039.80 o 3 3 1 3187.25 3453.15 132.48 o 5 3 1 9001.93 9295.53 173.60 o 7 3 1 4485.60 4760.84 245.17 o 9 3 1 22379.84 22073.55 481.02 o 11 3 1 18.22 188.88 85.62 o 13 3 1 1309.02 1690.70 121.10 o 15 3 1 4976.33 4714.85 443.98 o -14 4 1 15452.10 14469.85 389.30 o -12 4 1 20457.54 20007.66 596.44 o -10 4 1 1591.16 1803.72 106.62 o -8 4 1 28908.93 28654.97 536.61 o -6 4 1 67233.63 65977.02 1122.20 o -4 4 1 41894.48 41749.34 952.08 o -2 4 1 214.19 302.21 34.74 o 0 4 1 14321.67 14734.87 336.03 o 2 4 1 40436.43 40854.67 627.35 o 4 4 1 115416.14 113454.12 1472.24 o 6 4 1 20250.13 20389.15 398.76 o 8 4 1 4801.06 5076.46 175.34 o 10 4 1 25128.92 23638.67 530.71 o 12 4 1 18699.42 17861.88 419.45 o 14 4 1 2253.68 2522.92 147.48 o -13 5 1 86.25 603.75 124.24 o -11 5 1 1657.05 1864.22 137.83 o -9 5 1 1211.73 1278.06 110.09 o -7 5 1 159.88 301.29 80.20 o -5 5 1 14.59 130.73 56.10 o -3 5 1 3186.88 3499.47 109.04 o -1 5 1 306.12 566.00 51.13 o 1 5 1 794.56 863.83 53.42 o 3 5 1 3091.46 3437.22 104.96 o 5 5 1 357.87 506.49 75.17 o 7 5 1 5326.23 5317.73 183.93 o 9 5 1 263.94 383.52 104.18 o 11 5 1 848.98 1397.83 133.07 o 13 5 1 1009.76 1864.00 164.70 o -12 6 1 11895.03 11476.14 348.58 o -10 6 1 1112.03 1618.76 147.34 o -8 6 1 8432.24 7746.02 247.67 o -6 6 1 35317.97 33870.25 620.79 o -4 6 1 16215.47 15482.55 339.83 o -2 6 1 995.41 1192.28 75.64 o 0 6 1 7066.27 7046.01 172.16 o 2 6 1 27873.24 27480.76 440.12 o 4 6 1 24879.04 24839.56 473.06 o 6 6 1 1733.21 1896.26 103.91 o 8 6 1 3956.63 4108.46 168.34 o 10 6 1 14673.65 13505.29 387.46 o 12 6 1 14344.52 13614.65 382.66 o -11 7 1 13279.15 11945.21 472.91 o -9 7 1 18097.28 17175.50 538.75 o -7 7 1 3405.49 3309.60 163.06 o -5 7 1 1549.31 1772.79 111.40 o -3 7 1 16235.81 15470.84 555.17 o -1 7 1 15602.44 15647.76 298.62 o 1 7 1 4263.02 4398.81 137.50 o 3 7 1 1119.28 1501.84 122.88 o 5 7 1 10267.64 10092.52 274.88 o 7 7 1 15983.33 14621.50 361.92 o 9 7 1 5407.95 5536.03 217.10 o 11 7 1 279.49 536.69 111.25 o -10 8 1 8.51 424.53 101.62 o -8 8 1 864.48 1315.21 121.55 o -6 8 1 4767.38 4807.84 189.92 o -4 8 1 7738.76 7601.20 297.48 o -2 8 1 10.80 130.92 64.28 o 0 8 1 116.41 157.29 82.06 o 2 8 1 3180.27 3585.87 181.65 o 4 8 1 7116.82 7174.37 232.90 o 6 8 1 3127.55 3041.30 158.49 o 8 8 1 256.42 579.83 128.67 o 10 8 1 1846.86 2527.15 164.66 o -7 9 1 2652.11 2625.31 170.52 o -5 9 1 807.44 1133.40 116.85 o -3 9 1 7711.80 8052.66 293.93 o -1 9 1 26973.38 25519.64 1001.87 o 1 9 1 18389.23 18702.72 955.96 o 3 9 1 328.90 748.18 108.39 o 5 9 1 16633.69 16367.14 476.61 o 7 9 1 11250.97 11221.82 330.23 o -6 10 1 3652.46 4309.98 401.82 o -4 10 1 1790.41 2149.03 171.01 o -2 10 1 60.39 9.47 142.86 o 0 10 1 2292.50 2611.69 219.24 o 2 10 1 1337.07 1878.27 241.27 o 4 10 1 103.82 572.06 126.45 o 6 10 1 1276.92 1300.22 208.27 o -14 0 2 7608.63 8129.01 546.65 o -12 0 2 37348.20 34422.69 1098.11 o -10 0 2 32685.41 32401.55 821.79 o -8 0 2 35433.57 35017.37 670.74 o -6 0 2 104330.64 109935.35 1829.59 o -4 0 2 259925.41 253455.38 6863.23 o -2 0 2 51696.16 52435.08 875.23 o 0 0 2 31477.54 33987.04 1003.61 o 2 0 2 311.98 267.13 34.82 o 4 0 2 7943.44 8115.94 230.99 o 6 0 2 46636.54 47123.61 847.52 o 8 0 2 63825.95 64758.88 1146.61 o 10 0 2 9690.40 9525.18 270.23 o 12 0 2 15288.17 15243.75 574.89 o 14 0 2 22985.58 21918.55 983.80 o 16 0 2 6322.54 7006.00 571.54 o -15 1 2 9175.89 9189.03 406.25 o -13 1 2 1466.87 1812.55 151.98 o -11 1 2 2481.77 2848.31 137.55 o -9 1 2 6839.38 6983.92 173.78 o -7 1 2 7476.28 7548.92 145.92 o -5 1 2 10192.73 11247.53 189.58 o -3 1 2 74.01 83.43 35.16 o -1 1 2 2066.19 2253.11 46.47 o 1 1 2 2009.85 2179.48 44.11 o 3 1 2 948.89 1146.39 43.83 o 5 1 2 172.57 389.09 41.91 o 7 1 2 2702.65 2980.03 84.97 o 9 1 2 123.47 265.22 49.30 o 11 1 2 9283.00 8979.81 249.62 o 13 1 2 2210.10 2597.51 156.96 o 15 1 2 705.83 1296.83 139.77 o -14 2 2 1887.48 2103.04 156.23 o -12 2 2 8721.74 9082.04 262.68 o -10 2 2 4419.60 4704.49 170.25 o -8 2 2 19932.37 20565.12 398.79 o -6 2 2 2439.34 2675.02 103.29 o -4 2 2 69239.42 68857.11 903.32 o -2 2 2 115084.15 111778.98 1770.67 o 0 2 2 17185.50 17740.07 229.58 o 2 2 2 76163.66 81036.44 943.62 o 4 2 2 33332.96 33888.63 463.69 o 6 2 2 39798.33 39855.99 564.84 o 8 2 2 24147.56 23507.27 385.58 o 10 2 2 106.38 339.35 77.96 o 12 2 2 17153.90 15533.28 365.66 o 14 2 2 12314.77 12129.65 392.36 o -15 3 2 16582.08 16168.56 621.25 o -13 3 2 5603.72 6199.04 304.17 o -11 3 2 17.52 171.64 103.98 o -9 3 2 10902.36 11021.18 277.61 o -7 3 2 40478.00 39572.96 666.68 o -5 3 2 32999.22 30582.29 516.26 o -3 3 2 725.46 837.46 44.66 o -1 3 2 19601.89 20422.51 273.21 o 1 3 2 65836.20 64017.25 762.35 o 3 3 2 36512.79 36304.70 457.29 o 5 3 2 229.92 497.10 35.61 o 7 3 2 25955.54 26187.26 476.69 o 9 3 2 21403.81 19929.87 411.60 o 11 3 2 25035.53 24233.05 502.06 o 13 3 2 8058.09 7643.26 247.00 o 15 3 2 1144.84 1984.27 166.37 o -14 4 2 785.81 1395.78 132.27 o -12 4 2 28.30 296.84 85.11 o -10 4 2 20.58 124.21 73.14 o -8 4 2 3091.08 3173.04 163.79 o -6 4 2 1143.15 1399.47 98.26 o -4 4 2 1670.37 1879.80 105.95 o -2 4 2 9926.46 10337.45 225.90 o 0 4 2 7271.04 7754.63 138.86 o 2 4 2 6197.54 6616.09 122.83 o 4 4 2 60.94 244.53 28.95 o 6 4 2 6120.02 6104.34 193.43 o 8 4 2 59.57 322.76 73.72 o 10 4 2 800.56 1187.50 112.90 o 12 4 2 536.10 1001.85 84.58 o 14 4 2 194.95 631.60 99.55 o -13 5 2 5616.96 5782.69 232.40 o -11 5 2 13.33 173.60 96.48 o -9 5 2 21986.11 21223.96 456.12 o -7 5 2 48310.32 46134.20 787.77 o -5 5 2 37732.67 35694.03 618.94 o -3 5 2 12933.51 13631.07 248.86 o -1 5 2 28607.24 28632.60 392.39 o 1 5 2 85027.66 83535.35 1043.02 o 3 5 2 52876.17 54118.56 757.55 o 5 5 2 3201.35 3034.92 131.68 o 7 5 2 16826.24 16760.37 372.94 o 9 5 2 27840.92 26721.28 535.78 o 11 5 2 14826.66 13035.88 345.32 o 13 5 2 4533.70 4897.80 214.17 o -12 6 2 3427.89 3487.04 178.25 o -10 6 2 4640.10 4513.24 197.16 o -8 6 2 688.45 1311.21 138.85 o -6 6 2 1004.56 1522.87 141.03 o -4 6 2 8951.92 8764.11 235.28 o -2 6 2 18298.87 18206.51 321.97 o 0 6 2 3620.01 4059.58 109.29 o 2 6 2 45.52 21.72 35.03 o 4 6 2 17195.29 16187.84 347.75 o 6 6 2 9758.57 9515.77 258.08 o 8 6 2 2769.44 2771.25 136.22 o 10 6 2 486.69 845.57 138.02 o 12 6 2 1662.00 2085.64 154.43 o -11 7 2 36.40 297.91 87.94 o -9 7 2 11191.47 11241.79 323.01 o -7 7 2 13501.71 13064.22 339.22 o -5 7 2 1074.38 1255.51 93.10 o -3 7 2 2122.90 2094.18 109.44 o -1 7 2 7438.46 7655.91 189.28 o 1 7 2 8891.57 8762.31 206.07 o 3 7 2 14330.36 13855.09 397.64 o 5 7 2 2823.18 3112.73 140.46 o 7 7 2 3986.39 3855.62 164.58 o 9 7 2 10287.47 10226.51 303.94 o 11 7 2 3719.66 4135.22 191.62 o -10 8 2 7970.77 8034.46 276.75 o -8 8 2 230.40 698.48 100.95 o -6 8 2 2095.22 2327.59 125.46 o -4 8 2 14847.30 14962.63 362.57 o -2 8 2 24954.68 24561.71 773.98 o 0 8 2 6702.80 6939.27 215.21 o 2 8 2 1006.74 1374.83 179.43 o 4 8 2 12823.36 12207.76 319.50 o 6 8 2 25521.38 23492.57 508.47 o 8 8 2 7652.20 7628.74 261.14 o 10 8 2 2.30 219.98 111.15 o -7 9 2 4.33 263.24 92.30 o -5 9 2 700.67 1110.12 128.60 o -3 9 2 193.20 327.91 135.73 o -1 9 2 260.42 522.67 132.73 o 1 9 2 57.05 485.88 188.73 o 3 9 2 114.92 257.82 92.76 o 5 9 2 326.65 659.17 123.63 o 7 9 2 723.37 1357.18 147.27 o -6 10 2 1775.15 2397.53 326.33 o -4 10 2 12063.79 12600.32 421.61 o -2 10 2 13934.03 14278.06 582.79 o 0 10 2 4715.76 5082.51 303.88 o 2 10 2 1843.19 2465.49 220.50 o 4 10 2 4849.06 5275.02 248.41 o 6 10 2 16096.92 15484.89 858.52 o -15 1 3 9788.81 10126.14 430.99 o -13 1 3 26923.58 26597.63 633.87 o -11 1 3 23655.33 22473.43 455.19 o -9 1 3 2125.44 2152.65 94.42 o -7 1 3 14597.60 13841.49 239.51 o -5 1 3 66231.25 64817.17 780.86 o -3 1 3 35954.87 35065.15 430.54 o -1 1 3 9303.40 10150.03 151.09 o 1 1 3 4975.76 4967.36 151.66 o 3 1 3 100596.87 103640.38 1289.07 o 5 1 3 108419.30 111882.81 1305.23 o 7 1 3 27727.54 27822.38 424.60 o 9 1 3 10601.54 10897.58 203.52 o 11 1 3 62185.71 59935.12 979.96 o 13 1 3 9371.24 9551.50 319.62 o 15 1 3 7228.52 7462.71 349.37 o -14 2 3 258.76 778.03 169.63 o -12 2 3 1156.72 1518.45 130.41 o -10 2 3 14676.62 14581.04 336.94 o -8 2 3 22103.32 21611.59 414.96 o -6 2 3 518.83 816.99 58.65 o -4 2 3 225.18 265.93 33.96 o -2 2 3 26552.55 26797.97 450.22 o 0 2 3 118900.17 120892.09 1793.38 o 2 2 3 56267.41 60316.26 1012.19 o 4 2 3 13.88 50.20 41.42 o 6 2 3 2260.42 2624.47 75.32 o 8 2 3 34668.55 33438.97 511.76 o 10 2 3 17277.57 16874.98 369.43 o 12 2 3 1491.99 2008.83 117.31 o 14 2 3 2348.57 2798.62 187.23 o -15 3 3 1605.80 2291.61 170.33 o -13 3 3 7765.48 8644.83 267.89 o -11 3 3 6011.93 5919.82 214.85 o -9 3 3 3390.34 3452.52 147.49 o -7 3 3 471.69 856.44 95.37 o -5 3 3 41883.34 40589.07 737.35 o -3 3 3 44085.91 44732.57 700.71 o -1 3 3 291.43 524.33 40.47 o 1 3 3 8587.93 9501.15 149.52 o 3 3 3 26702.79 28329.15 546.16 o 5 3 3 19187.48 19237.73 273.93 o 7 3 3 5876.12 5820.77 172.06 o 9 3 3 175.40 257.38 72.29 o 11 3 3 11873.53 11932.94 315.83 o 13 3 3 2546.27 2665.91 141.93 o 15 3 3 292.83 838.05 145.70 o -14 4 3 3805.20 3625.86 196.50 o -12 4 3 182.96 309.10 83.42 o -10 4 3 28153.30 27669.13 654.20 o -8 4 3 33386.10 32092.00 587.34 o -6 4 3 13861.91 14120.84 309.85 o -4 4 3 4384.06 4495.62 146.33 o -2 4 3 23960.54 24304.08 331.43 o 0 4 3 137270.42 137103.06 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