#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180793 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012476.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_2012476_Fobs loop_ _publ_author_name 'Thu\'ery, Pierre' 'Nierlich, Martine' 'Masci, Bernardo' _publ_section_title ; First- and second-~sphere coordination of the uranyl ion by bis[2-(2-hydroxyphenoxy)ethoxy]ethane ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m84 _journal_page_last m86 _journal_volume 58 _journal_year 2002 _space_group_IT_number 31 _symmetry_space_group_name_Hall 'P 2ac -2' _symmetry_space_group_name_H-M 'P m n 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.6688 _cell_length_b 9.6025 _cell_length_c 9.5303 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8202 _cod_data_source_file av1095Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '(I) in Pmn2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.64 _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+1/2, -y, z+1/2' '-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 -11 2767.76 2641.41 265.57 o 3 0 -11 2439.50 3005.26 585.20 o 5 0 -11 2840.73 2509.94 297.40 o 0 1 -11 1632.57 1898.70 233.06 o 1 1 -11 514.22 673.75 120.25 o 2 1 -11 3507.15 3895.10 233.76 o 3 1 -11 425.84 249.49 146.52 o 4 1 -11 2041.99 2383.33 232.45 o 5 1 -11 630.83 665.87 136.24 o 0 2 -11 1225.48 1531.86 238.77 o 1 2 -11 1252.38 1292.73 140.67 o 2 2 -11 1999.79 2164.11 208.81 o 3 2 -11 1291.71 1159.12 187.04 o 4 2 -11 1578.69 1845.61 164.64 o 5 2 -11 1047.85 1090.03 162.46 o 0 3 -11 321.64 525.86 222.50 o 1 3 -11 2088.29 2249.88 302.38 o 2 3 -11 133.63 -35.71 134.13 o 3 3 -11 2256.36 2549.90 200.97 o 0 0 -10 5071.97 4046.31 494.66 o 2 0 -10 2981.17 2884.03 299.78 o 4 0 -10 3795.81 3667.70 329.58 o 6 0 -10 3071.26 2916.17 252.67 o 8 0 -10 1603.84 1382.59 193.09 o 0 1 -10 1346.77 1379.34 155.93 o 1 1 -10 2880.26 2561.14 245.88 o 2 1 -10 288.73 233.04 119.58 o 3 1 -10 2933.01 2690.80 177.55 o 4 1 -10 847.42 942.26 140.90 o 5 1 -10 1957.46 1935.10 176.30 o 6 1 -10 646.35 481.52 127.71 o 7 1 -10 1946.49 2013.02 169.31 o 8 1 -10 438.46 292.10 107.51 o 9 1 -10 1735.86 1729.68 267.74 o 0 2 -10 1073.26 1028.31 170.03 o 1 2 -10 1716.06 1748.27 227.77 o 2 2 -10 1787.55 2044.51 159.15 o 3 2 -10 2276.52 2285.64 162.12 o 4 2 -10 1479.03 1721.19 185.45 o 5 2 -10 1533.78 1560.33 232.44 o 6 2 -10 1555.63 1803.03 171.88 o 7 2 -10 1651.42 1481.72 172.22 o 8 2 -10 1215.22 1316.59 172.44 o 9 2 -10 1487.22 1536.44 232.27 o 0 3 -10 3698.68 3122.88 225.69 o 1 3 -10 339.27 513.32 113.06 o 2 3 -10 2742.78 2845.12 191.54 o 3 3 -10 201.15 448.28 106.69 o 4 3 -10 2878.58 2973.66 277.56 o 5 3 -10 395.91 477.06 118.42 o 6 3 -10 2438.37 2705.11 215.07 o 7 3 -10 301.63 379.92 159.59 o 8 3 -10 2115.77 2307.84 171.46 o 0 4 -10 198.82 227.76 166.77 o 1 4 -10 2908.17 3263.14 169.66 o 2 4 -10 104.76 -50.16 124.57 o 3 4 -10 2610.70 2721.16 165.05 o 4 4 -10 60.78 21.55 96.05 o 5 4 -10 2715.73 2779.17 303.01 o 6 4 -10 55.17 86.05 120.00 o 7 4 -10 1975.17 1944.24 169.53 o 0 5 -10 2416.00 2520.83 245.44 o 1 5 -10 898.07 711.77 129.65 o 2 5 -10 2404.24 2105.54 157.45 o 3 5 -10 761.81 732.00 179.26 o 4 5 -10 1581.53 1830.62 162.69 o 5 5 -10 857.92 888.10 168.86 o 1 0 -9 4941.22 4722.72 308.53 o 3 0 -9 4090.41 4638.25 259.51 o 5 0 -9 3570.84 3791.42 531.58 o 7 0 -9 2730.06 3094.65 275.41 o 9 0 -9 2654.48 2602.75 426.38 o 11 0 -9 2179.90 2248.88 244.62 o 0 1 -9 5061.03 5123.61 308.73 o 1 1 -9 603.31 680.30 108.16 o 2 1 -9 2318.86 2599.07 155.51 o 3 1 -9 563.62 742.80 160.55 o 4 1 -9 3607.27 4110.23 183.43 o 5 1 -9 934.89 1035.87 102.47 o 6 1 -9 2664.62 2690.12 146.79 o 7 1 -9 745.50 707.89 103.99 o 8 1 -9 2031.20 2113.62 133.61 o 9 1 -9 606.69 550.30 102.04 o 10 1 -9 2395.21 2034.71 161.63 o 11 1 -9 397.15 156.77 106.76 o 0 2 -9 2638.28 2994.29 193.98 o 1 2 -9 1640.03 1565.96 135.91 o 2 2 -9 1458.87 1386.92 139.66 o 3 2 -9 1670.84 1677.88 129.09 o 4 2 -9 3045.84 2955.88 167.33 o 5 2 -9 1497.36 1655.09 116.78 o 6 2 -9 2282.37 2264.49 134.68 o 7 2 -9 1248.77 1158.01 115.90 o 8 2 -9 1954.23 1938.97 141.00 o 9 2 -9 1253.37 1121.07 125.46 o 10 2 -9 1614.86 1676.41 253.18 o 11 2 -9 939.68 980.91 132.09 o 0 3 -9 371.95 241.88 153.76 o 1 3 -9 3381.04 3511.79 296.23 o 2 3 -9 492.29 363.55 107.46 o 3 3 -9 3452.04 3255.11 256.73 o 4 3 -9 439.01 381.40 100.23 o 5 3 -9 3906.85 3601.70 181.93 o 6 3 -9 680.70 1083.46 133.32 o 7 3 -9 3074.80 2966.12 205.95 o 8 3 -9 335.65 389.40 110.57 o 9 3 -9 2483.44 2192.72 178.42 o 10 3 -9 286.32 182.83 131.50 o 11 3 -9 2242.36 2226.51 254.91 o 0 4 -9 4417.82 4413.17 240.74 o 1 4 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7452.10 7659.78 371.57 o 4 0 -8 5547.58 4764.09 307.37 o 6 0 -8 3732.22 3580.80 229.58 o 8 0 -8 4763.51 5214.52 308.97 o 10 0 -8 3391.98 3443.67 306.51 o 12 0 -8 3274.41 2695.68 224.45 o 0 1 -8 413.36 407.19 104.72 o 1 1 -8 5415.25 5339.52 363.71 o 2 1 -8 1715.35 1665.23 132.62 o 3 1 -8 3282.25 3210.15 167.95 o 4 1 -8 794.91 786.66 87.06 o 5 1 -8 5841.27 5978.19 193.40 o 6 1 -8 934.46 793.09 114.91 o 7 1 -8 2516.76 2459.19 140.17 o 8 1 -8 1031.57 1073.91 105.81 o 9 1 -8 2826.59 2711.93 144.29 o 10 1 -8 391.69 448.82 95.45 o 11 1 -8 2585.66 3145.82 166.99 o 12 1 -8 612.24 413.85 96.98 o 13 1 -8 1808.94 1894.32 164.33 o 0 2 -8 3629.03 3450.00 239.26 o 1 2 -8 3489.01 3734.60 200.76 o 2 2 -8 1350.53 1251.71 96.22 o 3 2 -8 1447.83 1443.36 120.70 o 4 2 -8 2210.30 2028.79 112.20 o 5 2 -8 3901.80 3570.88 236.10 o 6 2 -8 1291.47 1305.83 101.40 o 7 2 -8 2163.19 2522.30 191.19 o 8 2 -8 1452.73 1435.41 120.64 o 9 2 -8 2248.17 2181.26 148.76 o 10 2 -8 1644.40 1889.10 144.84 o 11 2 -8 2104.23 2250.12 138.60 o 12 2 -8 778.45 821.02 128.17 o 13 2 -8 733.55 710.38 109.38 o 0 3 -8 4616.94 4483.79 287.22 o 1 3 -8 212.45 196.91 74.46 o 2 3 -8 4820.69 5015.93 206.89 o 3 3 -8 546.47 654.97 92.43 o 4 3 -8 4471.19 4323.48 213.75 o 5 3 -8 709.79 823.60 101.33 o 6 3 -8 4501.33 3834.17 197.15 o 7 3 -8 625.53 814.90 114.64 o 8 3 -8 3398.09 3444.55 174.26 o 9 3 -8 434.15 551.41 100.90 o 10 3 -8 3284.36 3456.89 196.20 o 11 3 -8 207.30 344.23 95.16 o 12 3 -8 2134.28 2223.75 166.51 o 0 4 -8 126.94 58.42 86.70 o 1 4 -8 6505.42 7012.35 244.84 o 2 4 -8 91.76 35.23 69.52 o 3 4 -8 5074.64 4994.80 231.08 o 4 4 -8 103.18 134.56 70.13 o 5 4 -8 4277.37 4343.08 205.84 o 6 4 -8 77.27 100.12 156.23 o 7 4 -8 4280.35 4014.34 205.93 o 8 4 -8 17.80 53.54 86.31 o 9 4 -8 3205.04 3330.98 190.69 o 10 4 -8 60.34 106.46 90.19 o 11 4 -8 3424.43 3168.97 217.74 o 12 4 -8 86.20 203.89 169.60 o 0 5 -8 3591.99 3562.94 192.30 o 1 5 -8 1597.90 1747.61 115.78 o 2 5 -8 2999.03 2790.74 133.31 o 3 5 -8 1533.41 1738.18 165.14 o 4 5 -8 3423.54 3176.78 148.92 o 5 5 -8 840.48 923.74 108.05 o 6 5 -8 2890.56 3081.23 147.85 o 7 5 -8 957.39 1066.87 97.46 o 8 5 -8 2000.32 2118.48 130.03 o 9 5 -8 952.43 775.22 131.10 o 10 5 -8 2499.18 2537.21 179.40 o 11 5 -8 731.32 774.76 166.49 o 0 6 -8 4096.77 4109.31 251.26 o 1 6 -8 1456.81 1377.71 140.17 o 2 6 -8 1803.30 1778.59 118.00 o 3 6 -8 915.64 1015.51 142.80 o 4 6 -8 2992.36 2819.96 159.56 o 5 6 -8 739.15 472.32 140.17 o 6 6 -8 2686.27 2793.54 150.47 o 7 6 -8 801.84 698.87 88.19 o 8 6 -8 1567.89 1907.93 152.43 o 9 6 -8 480.96 602.82 163.09 o 0 7 -8 107.62 -29.53 125.79 o 1 7 -8 2869.90 2753.34 146.30 o 2 7 -8 221.35 199.23 91.48 o 3 7 -8 2957.92 2751.94 145.53 o 4 7 -8 104.49 221.52 126.00 o 5 7 -8 3227.81 3295.88 184.51 o 6 7 -8 86.46 6.65 75.06 o 7 7 -8 2576.55 2358.20 213.16 o 0 8 -8 2586.89 2166.02 210.24 o 1 8 -8 187.64 288.26 91.87 o 2 8 -8 2352.46 2719.26 221.83 o 3 8 -8 153.31 108.50 81.94 o 4 8 -8 2600.33 2706.04 212.93 o 1 0 -7 9293.75 9394.65 444.36 o 3 0 -7 8776.08 8496.22 380.35 o 5 0 -7 8257.21 9112.89 448.13 o 7 0 -7 7662.58 8206.64 330.92 o 9 0 -7 6842.36 7259.33 425.50 o 11 0 -7 4158.00 4381.18 256.21 o 13 0 -7 3541.28 3379.19 319.66 o 15 0 -7 2929.30 2528.83 251.34 o 0 1 -7 8814.20 9184.25 551.82 o 1 1 -7 1515.00 1314.74 99.67 o 2 1 -7 6538.02 6103.00 258.25 o 3 1 -7 2185.10 1871.99 100.88 o 4 1 -7 6241.74 6712.08 197.26 o 5 1 -7 939.08 1013.83 98.47 o 6 1 -7 6278.89 6362.67 260.33 o 7 1 -7 1759.12 1872.61 171.27 o 8 1 -7 4403.41 4485.54 192.79 o 9 1 -7 675.04 720.36 79.66 o 10 1 -7 4040.66 3902.89 178.31 o 11 1 -7 700.65 798.17 88.05 o 12 1 -7 2914.82 2994.08 173.51 o 13 1 -7 436.43 397.61 88.62 o 14 1 -7 2217.60 2325.15 171.43 o 15 1 -7 536.87 391.94 123.49 o 0 2 -7 3406.71 3530.06 177.17 o 1 2 -7 3494.07 3513.89 154.71 o 2 2 -7 3543.08 3592.82 137.92 o 3 2 -7 2580.69 2351.79 140.35 o 4 2 -7 2547.70 2918.34 197.55 o 5 2 -7 3895.09 4275.24 177.03 o 6 2 -7 4839.69 5186.28 195.23 o 7 2 -7 1862.84 1975.07 118.04 o 8 2 -7 2109.71 2159.40 114.84 o 9 2 -7 2595.57 2381.09 170.98 o 10 2 -7 2858.78 2843.00 138.23 o 11 2 -7 1227.82 986.60 106.97 o 12 2 -7 1455.48 1457.07 126.97 o 13 2 -7 1357.95 1569.29 122.30 o 14 2 -7 1306.92 1273.29 176.30 o 0 3 -7 568.16 510.93 102.55 o 1 3 -7 6513.90 6515.91 266.47 o 2 3 -7 295.69 191.39 60.04 o 3 3 -7 5543.53 5774.39 205.69 o 4 3 -7 770.50 815.39 93.04 o 5 3 -7 6520.07 6318.23 218.75 o 6 3 -7 332.71 417.71 71.54 o 7 3 -7 5287.19 5205.14 188.87 o 8 3 -7 516.25 598.68 107.02 o 9 3 -7 4006.40 3965.77 194.09 o 10 3 -7 225.90 219.41 77.22 o 11 3 -7 3267.20 3572.98 274.08 o 12 3 -7 329.44 473.23 94.86 o 13 3 -7 2219.76 2244.33 158.16 o 14 3 -7 255.72 347.10 149.37 o 0 4 -7 6181.60 5832.75 293.17 o 1 4 -7 221.45 345.71 60.12 o 2 4 -7 6804.23 6767.05 228.79 o 3 4 -7 146.43 210.38 63.50 o 4 4 -7 6160.82 5872.85 278.55 o 5 4 -7 244.49 229.71 66.26 o 6 4 -7 5606.83 5620.32 195.62 o 7 4 -7 93.73 168.30 68.80 o 8 4 -7 4691.70 4800.87 193.22 o 9 4 -7 127.20 279.36 119.92 o 10 4 -7 3607.39 3642.84 192.88 o 11 4 -7 60.32 57.80 67.23 o 12 4 -7 2702.08 2822.89 204.66 o 13 4 -7 31.00 55.66 86.45 o 0 5 -7 1342.77 1392.88 183.10 o 1 5 -7 3828.67 4141.92 151.55 o 2 5 -7 1351.30 1249.19 112.83 o 3 5 -7 3030.91 3330.46 134.49 o 4 5 -7 1219.79 1211.90 188.35 o 5 5 -7 3842.96 3975.22 161.32 o 6 5 -7 966.57 837.04 86.33 o 7 5 -7 2445.32 2284.08 149.96 o 8 5 -7 1179.83 1318.96 127.80 o 9 5 -7 2437.23 2278.21 132.97 o 10 5 -7 663.33 751.56 139.73 o 11 5 -7 2157.27 2062.01 130.91 o 12 5 -7 623.13 473.88 160.81 o 0 6 -7 990.47 904.44 136.06 o 1 6 -7 3880.67 4157.66 177.46 o 2 6 -7 1220.05 1368.19 148.20 o 3 6 -7 2117.06 1782.47 116.22 o 4 6 -7 806.86 624.35 81.04 o 5 6 -7 3828.41 3706.89 190.68 o 6 6 -7 910.14 849.87 119.29 o 7 6 -7 1510.65 1429.04 173.46 o 8 6 -7 522.88 577.28 80.85 o 9 6 -7 2577.82 2463.44 153.51 o 10 6 -7 682.92 479.75 163.40 o 11 6 -7 1308.96 1561.32 193.51 o 0 7 -7 3836.22 4283.23 506.29 o 1 7 -7 89.58 197.89 154.04 o 2 7 -7 3247.28 3542.71 211.08 o 3 7 -7 260.74 278.26 97.68 o 4 7 -7 3283.72 3493.07 436.89 o 5 7 -7 9.99 -6.20 69.18 o 6 7 -7 2860.60 2629.47 169.13 o 7 7 -7 225.09 187.44 60.35 o 8 7 -7 2721.13 2639.91 210.61 o 9 7 -7 8.58 131.85 148.61 o 10 7 -7 2090.83 1996.88 227.10 o 0 8 -7 273.19 347.23 111.87 o 1 8 -7 3005.10 3247.41 171.40 o 2 8 -7 205.13 155.40 96.80 o 3 8 -7 2996.75 2750.01 147.55 o 4 8 -7 177.66 123.86 181.34 o 5 8 -7 2614.18 2715.64 197.55 o 6 8 -7 139.67 256.64 126.01 o 7 8 -7 2205.92 2422.04 310.51 o 0 9 -7 1726.81 1473.72 126.90 o 1 9 -7 1015.43 1167.31 108.35 o 2 9 -7 1392.24 1590.20 149.59 o 3 9 -7 1068.03 1147.77 159.73 o 4 9 -7 1442.49 1484.61 161.31 o 0 0 -6 13016.58 13756.45 988.31 o 2 0 -6 10243.23 11630.15 383.87 o 4 0 -6 12037.95 10576.98 510.10 o 6 0 -6 12335.84 11654.46 585.74 o 8 0 -6 8274.61 7526.26 346.74 o 10 0 -6 6692.17 7220.60 514.39 o 12 0 -6 4521.95 3927.98 446.61 o 14 0 -6 3694.51 3441.64 319.15 o 16 0 -6 2676.23 2441.95 511.86 o 0 1 -6 4764.72 5215.39 254.94 o 1 1 -6 13282.28 14107.53 398.20 o 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