#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017505.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_2017505_Fobs loop_ _publ_author_name 'Sasikumar, Pandian' 'Muthiah, Packianathan Thomas' _publ_section_title ; Triaqua(\m-7-iodo-8-oxidoquinoline-5-sulfonato-\k^2^N,O^8^)dioxidouranium(VI) dihydrate ; _journal_coeditor_code EM3028 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m48 _journal_page_last m50 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.958 _cell_angle_beta 84.717 _cell_angle_gamma 66.701 _cell_length_a 8.3742 _cell_length_b 10.1785 _cell_length_c 11.6146 _exptl_crystal_F_000 554.00 _reflns_d_resolution_high 0.6437 _[local]_cod_data_source_file em3028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PTM18 in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.05 _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 1 0 0 14036.58 13911.29 185.12 o 2 0 0 10790.28 11333.73 122.53 o 3 0 0 260.65 260.07 8.81 o 4 0 0 16458.45 17210.53 185.75 o 5 0 0 3761.11 3956.36 57.13 o 6 0 0 19503.28 20309.91 265.80 o 7 0 0 411.51 410.58 22.89 o 8 0 0 95.63 116.40 33.81 o 9 0 0 1368.41 1550.96 76.77 o 10 0 0 1612.76 1689.82 131.83 o 11 0 0 271.90 286.30 45.84 o -11 1 0 150.20 127.35 82.55 o -10 1 0 537.77 596.98 74.02 o -9 1 0 323.91 391.87 43.21 o -8 1 0 106.31 128.29 28.84 o -7 1 0 7117.98 7108.32 125.80 o -6 1 0 2885.01 2958.71 55.53 o -5 1 0 3047.92 3024.32 46.07 o -4 1 0 598.96 562.08 15.30 o -3 1 0 12519.75 12598.70 138.04 o -2 1 0 2460.99 2606.62 31.64 o -1 1 0 32332.11 33536.16 588.60 o 0 1 0 2467.21 2341.39 36.75 o 1 1 0 474.61 465.37 13.00 o 2 1 0 1623.47 1624.38 23.03 o 3 1 0 17451.61 17759.14 203.31 o 4 1 0 326.15 288.94 10.22 o 5 1 0 7663.82 7729.47 99.22 o 6 1 0 1274.85 1284.61 24.73 o 7 1 0 448.52 485.02 21.73 o 8 1 0 2629.03 2559.29 137.38 o 9 1 0 2762.40 2690.38 102.02 o 10 1 0 15.55 69.11 41.13 o 11 1 0 236.02 283.73 71.94 o -10 2 0 462.93 454.81 90.92 o -9 2 0 524.86 566.90 88.58 o -8 2 0 4187.95 4119.20 133.06 o -7 2 0 4428.00 4482.17 110.71 o -6 2 0 655.70 660.43 24.77 o -5 2 0 546.56 526.97 19.50 o -4 2 0 15433.57 15252.38 185.09 o -3 2 0 4253.13 4567.42 59.34 o -2 2 0 31868.64 33191.07 458.32 o -1 2 0 10031.17 10393.68 179.54 o 0 2 0 6266.71 6176.25 94.36 o 1 2 0 7139.54 7378.29 97.23 o 2 2 0 130354.57 115989.19 1588.53 o 3 2 0 3697.45 4100.77 57.41 o 4 2 0 11199.97 11610.64 133.49 o 5 2 0 5070.02 5060.29 68.01 o 6 2 0 7979.35 7841.56 96.00 o 7 2 0 1609.73 1615.79 37.57 o 8 2 0 5606.00 5552.23 110.28 o 9 2 0 98.98 149.56 44.33 o 10 2 0 14.97 33.19 31.26 o 11 2 0 896.04 936.51 162.07 o 12 2 0 516.98 571.53 56.74 o -10 3 0 1236.07 1293.19 129.68 o -9 3 0 602.84 535.16 91.12 o -8 3 0 1250.12 1174.26 109.30 o -7 3 0 305.62 308.07 47.49 o -6 3 0 84.97 96.59 17.84 o -5 3 0 10779.53 10192.90 168.04 o -4 3 0 2207.75 2256.00 47.54 o -3 3 0 6783.41 6730.36 100.04 o -2 3 0 2241.20 2259.54 35.51 o -1 3 0 20383.08 20286.19 304.87 o 0 3 0 358.70 467.53 10.52 o 1 3 0 30079.17 29789.06 379.39 o 2 3 0 534.68 506.43 9.58 o 3 3 0 73.83 67.09 6.37 o 4 3 0 3381.03 3334.11 48.59 o 5 3 0 13921.26 13302.73 173.57 o 6 3 0 1268.02 1153.64 30.06 o 7 3 0 4973.81 4808.16 82.00 o 8 3 0 639.36 640.49 28.91 o 9 3 0 115.43 106.00 22.96 o 10 3 0 1734.28 1638.24 133.91 o 11 3 0 1184.73 1304.84 76.01 o 12 3 0 45.80 32.12 36.49 o -9 4 0 1118.03 1495.34 139.91 o -8 4 0 912.20 918.61 102.79 o -7 4 0 530.48 569.61 46.26 o -6 4 0 5467.94 5366.13 125.99 o -5 4 0 4278.62 4280.77 90.94 o -4 4 0 785.11 809.66 26.66 o -3 4 0 2556.36 2637.22 50.89 o -2 4 0 22889.44 23193.82 315.74 o -1 4 0 2903.59 3016.80 56.72 o 0 4 0 12791.86 12692.46 174.65 o 1 4 0 1817.81 1569.29 25.13 o 2 4 0 3694.07 3735.58 49.04 o 3 4 0 9199.10 9900.23 121.67 o 4 4 0 60148.22 57739.33 1003.90 o 5 4 0 1160.85 1317.14 23.19 o 6 4 0 2249.87 2146.20 43.03 o 7 4 0 1584.46 1552.44 40.40 o 8 4 0 2574.46 2408.08 51.62 o 9 4 0 1309.98 1259.20 44.46 o 10 4 0 2476.43 2407.28 66.93 o 11 4 0 55.53 79.93 35.73 o 12 4 0 10.57 -15.18 35.92 o -9 5 0 875.14 746.90 110.77 o -8 5 0 1760.55 1849.50 68.98 o -7 5 0 1245.72 1235.83 67.27 o -6 5 0 1367.80 1281.06 64.72 o -5 5 0 128.37 116.61 16.29 o -4 5 0 72.17 57.61 12.83 o -3 5 0 18571.26 17848.17 275.69 o -2 5 0 1541.30 1579.77 53.48 o -1 5 0 10091.06 9814.58 167.81 o 0 5 0 1069.91 1099.93 22.99 o 1 5 0 10066.47 10151.69 160.60 o 2 5 0 347.93 333.38 11.03 o 3 5 0 30142.39 29281.28 362.61 o 4 5 0 404.95 411.06 18.07 o 5 5 0 1001.19 1012.46 20.78 o 6 5 0 1802.51 1734.68 40.71 o 7 5 0 4591.42 4285.71 74.26 o 8 5 0 798.81 714.02 35.33 o 9 5 0 2920.71 2862.09 82.50 o 10 5 0 332.20 324.47 28.87 o 11 5 0 8.52 -31.55 31.55 o 12 5 0 852.70 1003.89 70.04 o -8 6 0 451.61 450.39 39.97 o -7 6 0 1151.02 1185.13 79.31 o -6 6 0 1318.07 1186.87 66.61 o -5 6 0 810.73 747.14 54.07 o -4 6 0 9280.73 9071.65 251.85 o -3 6 0 4764.86 4712.33 96.13 o -2 6 0 966.60 926.51 33.28 o -1 6 0 972.99 963.59 34.61 o 0 6 0 17443.38 17639.40 262.77 o 1 6 0 2250.10 2373.22 44.21 o 2 6 0 12930.70 12822.22 180.29 o 3 6 0 2731.65 2884.89 51.31 o 4 6 0 2149.27 2158.51 41.62 o 5 6 0 2373.24 2497.12 50.82 o 6 6 0 19076.45 18432.80 279.25 o 7 6 0 316.88 332.83 21.83 o 8 6 0 1341.24 1236.07 40.20 o 9 6 0 1180.60 1179.48 45.12 o 10 6 0 894.71 747.03 37.89 o 11 6 0 505.71 463.98 40.48 o 12 6 0 786.06 723.29 78.54 o -7 7 0 889.09 848.24 50.08 o -6 7 0 1425.79 1446.11 183.69 o -5 7 0 2904.45 2656.01 100.93 o -4 7 0 2409.23 2445.91 185.20 o -3 7 0 153.46 169.73 22.67 o -2 7 0 165.60 182.91 16.37 o -1 7 0 12085.06 11766.63 237.47 o 0 7 0 64.02 65.48 10.37 o 1 7 0 10561.41 10506.27 149.72 o 2 7 0 2751.71 2765.74 47.29 o 3 7 0 6044.78 6125.29 99.84 o 4 7 0 915.10 948.44 25.13 o 5 7 0 10762.65 10487.47 167.28 o 6 7 0 64.84 83.28 14.35 o 7 7 0 794.66 788.88 31.17 o 8 7 0 1424.36 1284.25 41.03 o 9 7 0 1599.30 1498.22 76.06 o 10 7 0 510.64 526.68 34.64 o 11 7 0 1157.28 1104.36 53.94 o 12 7 0 107.84 143.20 31.22 o -6 8 0 738.05 781.55 75.81 o -5 8 0 1479.60 1337.62 59.22 o -4 8 0 1393.97 1331.99 67.51 o -3 8 0 701.05 695.42 58.30 o -2 8 0 9343.35 9464.37 208.18 o -1 8 0 4163.56 4122.56 85.25 o 0 8 0 1002.98 1049.63 35.16 o 1 8 0 1072.27 1090.80 25.49 o 2 8 0 11272.16 11391.30 164.64 o 3 8 0 1175.38 1182.00 29.99 o 4 8 0 8657.16 8775.00 126.93 o 5 8 0 1922.79 1897.85 43.90 o 6 8 0 335.32 345.67 27.86 o 7 8 0 1116.79 1117.73 36.31 o 8 8 0 6501.20 6008.33 111.92 o 9 8 0 159.79 158.19 25.41 o 10 8 0 859.07 849.43 46.58 o 11 8 0 530.36 514.33 40.28 o 12 8 0 121.66 140.41 41.12 o -6 9 0 135.21 166.69 69.78 o -5 9 0 1164.79 1130.22 78.40 o -4 9 0 1540.72 1612.24 64.99 o -3 9 0 2969.38 2797.72 169.91 o -2 9 0 1526.61 1435.08 72.66 o -1 9 0 33.47 54.78 18.78 o 0 9 0 627.35 617.88 28.01 o 1 9 0 10378.91 10436.93 141.66 o 2 9 0 171.38 193.64 13.42 o 3 9 0 5132.77 5151.68 76.05 o 4 9 0 1010.95 1067.00 31.31 o 5 9 0 1039.66 1025.10 31.77 o 6 9 0 1129.94 1132.02 35.15 o 7 9 0 5057.86 4894.08 93.41 o 8 9 0 53.04 54.27 22.94 o 9 9 0 307.35 364.78 39.11 o 10 9 0 598.38 589.32 43.09 o 11 9 0 290.32 291.27 36.44 o 12 9 0 227.37 190.99 43.31 o -5 10 0 1660.67 1633.63 133.84 o -4 10 0 720.21 834.63 63.22 o -3 10 0 1532.89 1521.09 76.62 o -2 10 0 1031.95 1000.26 54.86 o -1 10 0 141.15 121.13 24.02 o 0 10 0 6544.84 6476.22 119.27 o 1 10 0 2649.05 2639.27 59.53 o 2 10 0 686.85 729.38 21.14 o 3 10 0 1439.84 1446.16 30.08 o 4 10 0 4224.31 4400.07 74.84 o 5 10 0 145.07 169.69 16.94 o 6 10 0 3100.17 3130.33 77.36 o 7 10 0 1046.05 990.10 48.88 o 8 10 0 11.36 7.49 22.12 o 9 10 0 958.94 917.17 51.61 o 10 10 0 1676.48 1723.18 70.45 o 11 10 0 25.78 -2.93 27.67 o -4 11 0 174.31 143.59 66.12 o -3 11 0 774.27 935.11 66.68 o -2 11 0 673.05 756.41 46.73 o -1 11 0 3066.03 2966.75 98.52 o 0 11 0 1962.08 1909.36 67.29 o 1 11 0 10.38 18.60 23.93 o 2 11 0 576.67 594.66 33.26 o 3 11 0 4629.54 4608.70 92.04 o 4 11 0 12.66 13.34 11.85 o 5 11 0 2771.02 2908.00 73.88 o 6 11 0 1257.37 1239.55 53.22 o 7 11 0 623.89 681.71 65.84 o 8 11 0 665.29 668.52 44.85 o 9 11 0 1646.15 1687.57 69.24 o 10 11 0 7.08 10.44 28.18 o 11 11 0 134.40 151.09 44.23 o -3 12 0 908.81 1061.08 99.59 o -2 12 0 609.74 634.76 85.58 o -1 12 0 1024.70 1127.25 60.40 o 0 12 0 820.31 857.17 49.26 o 1 12 0 5.82 21.43 23.05 o 2 12 0 3797.95 3785.65 138.41 o 3 12 0 686.41 718.68 52.57 o 4 12 0 254.37 308.16 64.38 o 5 12 0 601.99 588.67 44.16 o 6 12 0 1646.25 1550.74 112.63 o 7 12 0 11.22 22.91 26.15 o 8 12 0 1398.10 1458.47 66.24 o 9 12 0 247.66 288.40 39.75 o 10 12 0 0.98 -26.65 26.65 o 0 13 0 356.36 277.92 66.97 o 1 13 0 2317.59 2530.72 111.44 o 2 13 0 1031.32 1059.67 69.76 o 3 13 0 27.03 48.27 33.96 o 5 13 0 2810.47 2813.29 117.21 o 6 13 0 41.56 25.51 39.30 o 7 13 0 1390.52 1428.57 64.36 o 8 13 0 553.74 558.92 46.33 o 9 13 0 55.81 65.48 31.90 o 2 14 0 224.85 247.75 65.08 o 6 14 0 137.93 145.07 56.11 o 7 14 0 332.74 330.71 55.63 o 8 14 0 356.70 318.20 55.01 o 7 15 0 977.10 995.06 111.52 o -8 -14 1 237.62 208.93 51.07 o -7 -14 1 282.12 383.73 125.95 o -6 -14 1 668.58 698.14 68.62 o -2 -14 1 474.89 514.07 81.44 o -9 -13 1 569.30 513.37 48.25 o -8 -13 1 81.68 70.31 31.12 o -7 -13 1 953.19 1051.63 73.90 o -6 -13 1 878.68 856.41 134.40 o -5 -13 1 168.29 222.88 46.35 o -3 -13 1 1475.58 1636.41 85.88 o -2 -13 1 92.88 119.47 40.39 o -1 -13 1 581.24 497.39 77.22 o 0 -13 1 1755.32 1601.20 123.23 o -10 -12 1 575.28 570.35 47.95 o -9 -12 1 3.47 28.88 32.64 o -8 -12 1 645.01 662.86 46.60 o -7 -12 1 1104.90 1138.63 55.91 o -6 -12 1 529.14 536.93 72.49 o -5 -12 1 1234.43 1476.64 87.07 o 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3625.01 3716.16 74.23 o -1 -10 1 199.65 210.67 19.93 o 0 -10 1 307.17 291.90 32.87 o 1 -10 1 4153.59 4263.79 111.24 o 2 -10 1 777.64 762.41 44.17 o 3 -10 1 2897.88 2956.27 93.21 o 4 -10 1 756.09 776.98 63.43 o 5 -10 1 201.99 148.01 67.81 o -12 -9 1 334.68 268.17 48.36 o -11 -9 1 409.86 400.85 40.33 o -10 -9 1 158.11 204.46 33.02 o -9 -9 1 2219.59 2078.29 73.08 o -8 -9 1 510.28 595.67 40.23 o -7 -9 1 17.96 2.30 19.27 o -6 -9 1 2253.75 2331.25 70.81 o -5 -9 1 3210.79 3240.56 71.33 o -4 -9 1 1356.47 1389.10 37.38 o -3 -9 1 2262.28 2282.95 49.82 o -2 -9 1 1380.93 1430.10 29.77 o -1 -9 1 769.18 812.56 28.66 o 0 -9 1 6192.27 5966.97 121.27 o 1 -9 1 2558.61 2542.06 74.96 o 2 -9 1 771.53 793.36 41.61 o 3 -9 1 384.31 428.86 35.17 o 4 -9 1 2142.67 2264.10 85.37 o 5 -9 1 142.27 176.04 40.82 o 6 -9 1 1928.05 2007.13 155.20 o -12 -8 1 323.00 348.01 47.52 o -11 -8 1 57.88 68.27 28.74 o -10 -8 1 1720.77 1724.26 107.09 o -9 -8 1 917.58 936.67 66.83 o -8 -8 1 264.50 238.22 31.31 o -7 -8 1 1656.71 1677.37 47.91 o -6 -8 1 4838.94 4904.17 100.05 o -5 -8 1 1800.80 1794.94 40.97 o -4 -8 1 5342.03 5413.88 82.94 o -3 -8 1 3705.12 3664.36 69.43 o -2 -8 1 2314.97 2311.03 39.35 o -1 -8 1 10135.15 10235.24 137.49 o 0 -8 1 5356.78 5453.75 110.06 o 1 -8 1 1254.94 1256.51 45.98 o 2 -8 1 319.53 301.52 39.84 o 3 -8 1 4308.13 4141.21 107.90 o 4 -8 1 838.24 797.76 52.79 o 5 -8 1 3814.67 3662.16 127.42 o 6 -8 1 926.08 910.57 52.25 o -12 -7 1 97.73 105.03 38.03 o -11 -7 1 367.05 412.72 67.08 o -10 -7 1 686.32 678.02 41.20 o -9 -7 1 1250.57 1207.87 67.50 o -8 -7 1 787.67 742.00 32.04 o -7 -7 1 6746.60 6530.24 121.02 o -6 -7 1 540.61 575.42 27.13 o -5 -7 1 100.37 106.68 10.89 o -4 -7 1 3636.82 3629.89 59.15 o -3 -7 1 6417.77 6414.92 95.85 o -2 -7 1 6469.70 6392.41 89.50 o -1 -7 1 4991.00 4981.17 70.63 o 0 -7 1 1418.97 1421.84 32.60 o 1 -7 1 1490.04 1459.04 49.82 o 2 -7 1 7476.38 7652.51 208.39 o 3 -7 1 2008.10 1976.33 55.99 o 4 -7 1 1707.74 1682.25 61.04 o 5 -7 1 638.84 548.74 38.65 o 6 -7 1 2068.13 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