#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:20:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181007 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/87/2208732.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_2208732_Fobs loop_ _publ_author_name 'Kwak, Jung-eun' 'Gray, Danielle L.' 'Yun, Hoseop' 'Ibers, James A.' _publ_section_title ; Uranium trisulfide, US~3~ ; _journal_coeditor_code SQ3008 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i86 _journal_page_last i87 _journal_volume 62 _journal_year 2006 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.258 _cell_angle_gamma 90.000 _cell_length_a 5.3738 _cell_length_b 3.9598 _cell_length_c 9.0322 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7377 _cod_data_source_file sq3008Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/m, abs, anis, weight, no exti' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.30 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 1500.76 1493.30 42.63 o 2 0 0 16389.72 15655.21 381.21 o 3 0 0 1140.78 1061.86 28.19 o 4 0 0 6751.86 6680.70 188.20 o 5 0 0 7349.25 8002.62 284.50 o 6 0 0 556.98 482.86 29.50 o 1 1 0 10050.26 9990.71 182.68 o 2 1 0 6500.39 6765.76 117.59 o 3 1 0 6234.17 6279.36 127.09 o 4 1 0 5465.13 5515.90 113.22 o 5 1 0 2475.43 2754.74 65.14 o 6 1 0 5390.49 5394.07 140.99 o 7 1 0 107.93 50.68 35.66 o 0 2 0 33344.67 32636.68 1451.84 o 1 2 0 874.10 842.95 18.22 o 2 2 0 11298.04 11751.94 219.59 o 3 2 0 937.24 952.46 22.94 o 4 2 0 5397.31 5621.85 116.15 o 5 2 0 6117.73 6944.16 144.35 o 6 2 0 477.41 431.56 18.54 o 1 3 0 5859.23 6113.23 127.19 o 2 3 0 3432.85 3659.29 85.49 o 3 3 0 3959.68 4054.43 88.17 o 4 3 0 3698.85 3722.37 82.39 o 5 3 0 1759.68 1869.27 48.87 o 0 4 0 15252.26 17827.62 493.32 o 1 4 0 427.59 394.01 13.01 o 2 4 0 5927.31 6052.88 136.14 o 3 4 0 594.07 571.67 20.40 o 4 4 0 3210.68 3157.75 94.85 o 1 5 0 3055.60 2781.95 156.60 o 2 5 0 1658.44 1705.22 91.27 o -6 0 1 8517.60 8256.37 296.20 o -5 0 1 129.32 127.87 13.31 o -4 0 1 14636.16 14527.19 403.41 o -3 0 1 450.59 427.42 12.85 o -2 0 1 14893.09 13779.11 336.07 o -1 0 1 13698.76 12557.77 352.52 o 0 0 1 7316.29 8482.52 223.44 o 1 0 1 18957.37 17199.85 417.75 o 2 0 1 5387.96 5363.67 131.75 o 3 0 1 14037.81 13585.66 332.78 o 4 0 1 224.67 210.28 10.46 o 5 0 1 2093.05 2277.62 89.17 o 6 0 1 1163.08 1061.29 50.89 o -6 1 1 161.80 146.27 12.98 o -5 1 1 2606.50 2811.73 66.03 o -4 1 1 237.19 229.85 8.11 o -3 1 1 12519.92 12685.40 253.78 o -2 1 1 10458.03 10338.29 206.17 o -1 1 1 6198.86 6266.98 108.70 o 0 1 1 7697.41 9290.02 160.63 o 1 1 1 2109.88 2132.26 41.02 o 2 1 1 18696.73 18072.23 311.94 o 3 1 1 1939.53 1915.54 37.53 o 4 1 1 11308.79 11801.02 237.50 o 5 1 1 1741.84 1709.06 43.21 o 6 1 1 5916.77 5900.45 153.67 o 7 1 1 2161.53 2164.20 149.05 o -6 2 1 7216.02 7446.65 169.03 o -5 2 1 105.68 120.16 8.09 o -4 2 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1666.75 101.06 o 0 5 1 2263.57 2437.87 133.04 o 1 5 1 588.16 455.95 37.33 o 2 5 1 5393.05 5541.68 189.72 o -6 0 2 4859.81 4544.24 168.09 o -5 0 2 7953.84 8729.98 308.79 o -4 0 2 2729.80 2579.85 78.25 o -3 0 2 8871.45 8601.43 210.78 o -2 0 2 2841.01 2793.49 69.78 o -1 0 2 13863.21 12707.18 310.55 o 0 0 2 4031.86 5034.28 126.85 o 1 0 2 6254.18 5835.34 143.15 o 2 0 2 8844.16 8860.85 217.31 o 3 0 2 3628.66 3616.39 90.47 o 4 0 2 6787.75 6692.14 166.63 o 5 0 2 67.35 69.94 13.72 o 6 0 2 3886.95 3783.35 185.62 o -6 1 2 1798.33 1685.31 49.83 o -5 1 2 1930.40 2144.99 51.65 o -4 1 2 8265.44 8249.08 166.86 o -3 1 2 299.53 272.33 7.21 o -2 1 2 17620.33 16686.96 305.50 o -1 1 2 1058.27 988.22 18.47 o 0 1 2 35082.51 36367.21 625.21 o 1 1 2 8290.65 8003.53 147.23 o 2 1 2 5675.61 5528.02 97.37 o 3 1 2 5861.61 5883.49 103.21 o 4 1 2 2078.65 2155.71 47.41 o 5 1 2 11406.48 12699.54 279.63 o 6 1 2 13.75 11.06 11.05 o -6 2 2 4125.32 4312.60 101.24 o -5 2 2 6596.77 7426.23 153.08 o -4 2 2 2176.69 2167.66 47.60 o -3 2 2 6830.53 7048.52 143.27 o -2 2 2 1678.79 1705.92 36.34 o -1 2 2 9717.39 9691.84 168.40 o 0 2 2 2495.82 2871.07 51.59 o 1 2 2 4764.44 4677.13 95.99 o 2 2 2 6368.18 6711.96 127.58 o 3 2 2 2803.30 2669.26 58.02 o 4 2 2 5552.85 5597.35 126.43 o 5 2 2 57.77 70.95 8.05 o 6 2 2 3379.65 3438.49 142.36 o -6 3 2 1364.59 813.50 100.80 o -5 3 2 1404.61 1568.41 39.02 o -4 3 2 5614.44 5607.89 117.48 o -3 3 2 163.70 165.24 8.21 o -2 3 2 10061.69 10760.47 219.43 o -1 3 2 532.77 509.40 11.79 o 0 3 2 16627.93 19421.01 354.90 o 1 3 2 4358.06 4320.66 89.37 o 2 3 2 3408.30 3447.38 89.22 o 3 3 2 3841.26 3698.77 95.66 o 4 3 2 1413.55 1352.63 39.94 o 5 3 2 8113.58 8811.09 222.80 o -4 4 2 1281.10 1261.90 56.34 o -3 4 2 3977.81 3896.69 122.01 o -2 4 2 811.24 830.60 30.37 o -1 4 2 5080.68 4719.59 123.93 o 0 4 2 1239.67 1391.55 42.66 o 1 4 2 2588.07 2515.25 68.14 o 2 4 2 3461.54 3762.94 105.91 o 3 4 2 1625.48 1518.90 44.77 o 4 4 2 3474.16 3409.15 175.30 o -2 5 2 5130.34 4383.89 159.70 o -1 5 2 256.20 242.39 20.60 o 0 5 2 7908.29 8883.63 431.44 o 1 5 2 2155.24 2028.90 69.86 o 2 5 2 1804.04 1701.01 91.24 o -6 0 3 109.13 76.92 13.27 o -5 0 3 3049.13 3034.29 113.09 o -4 0 3 1913.84 1810.92 54.12 o -3 0 3 8933.17 8508.93 209.06 o -2 0 3 12498.49 11491.59 280.43 o -1 0 3 768.99 645.37 30.37 o 0 0 3 6437.15 7830.77 325.27 o 1 0 3 170.71 151.32 8.04 o 2 0 3 15714.74 15053.05 365.98 o 3 0 3 7899.06 7836.25 193.63 o 4 0 3 5362.62 5324.14 133.98 o 5 0 3 3591.54 3694.42 140.01 o 6 0 3 2215.07 1857.59 111.15 o -6 1 3 6614.50 6364.08 163.06 o -5 1 3 472.39 533.53 16.76 o -4 1 3 9362.75 9333.11 188.32 o -3 1 3 6313.81 6186.93 115.08 o -2 1 3 3627.98 3453.01 65.77 o -1 1 3 19370.61 17556.53 302.32 o 0 1 3 1645.49 1975.02 42.11 o 1 1 3 21324.26 19013.37 455.57 o 2 1 3 171.21 159.95 5.64 o 3 1 3 9079.50 9174.30 159.83 o 4 1 3 1796.44 1769.97 40.42 o 5 1 3 1284.23 1363.97 45.77 o 6 1 3 2518.62 2275.71 90.50 o -6 2 3 93.95 97.85 10.25 o -5 2 3 2600.89 2781.67 60.98 o -4 2 3 1556.61 1509.34 34.58 o -3 2 3 6823.50 7040.97 142.97 o -2 2 3 8980.62 9129.78 168.79 o -1 2 3 640.15 601.80 12.48 o 0 2 3 5181.55 6334.92 117.83 o 1 2 3 101.72 89.06 3.74 o 2 2 3 11644.72 11936.64 240.51 o 3 2 3 6112.87 5980.69 150.42 o 4 2 3 4415.75 4470.02 114.84 o 5 2 3 3043.27 3187.46 85.37 o 6 2 3 1889.27 1900.55 101.78 o -5 3 3 349.35 416.99 15.85 o -4 3 3 6351.97 6495.57 135.05 o -3 3 3 4039.23 3965.05 94.07 o -2 3 3 2198.23 2340.71 125.34 o -1 3 3 10558.09 10663.42 274.49 o 0 3 3 832.77 989.27 23.81 o 1 3 3 11956.90 11606.56 260.08 o 2 3 3 86.81 95.89 12.62 o 3 3 3 6014.72 5732.22 145.95 o 4 3 3 1293.19 1202.61 36.89 o 5 3 3 986.35 1028.46 37.92 o -4 4 3 970.07 980.07 38.34 o -3 4 3 3894.35 3703.05 158.37 o -2 4 3 4888.90 4747.15 126.81 o -1 4 3 366.01 314.33 22.49 o 0 4 3 2901.67 3429.64 94.86 o 1 4 3 48.06 38.38 7.76 o 2 4 3 6501.04 6518.68 165.87 o 3 4 3 3431.56 3345.36 89.76 o -2 5 3 1173.69 1046.39 100.49 o -1 5 3 5258.90 5268.46 175.21 o 0 5 3 396.85 424.97 35.27 o 1 5 3 6011.91 5666.03 221.81 o -6 0 4 2737.75 2570.05 99.57 o -5 0 4 17.67 41.85 20.18 o -4 0 4 6777.48 6494.75 182.90 o -3 0 4 2654.78 2458.41 62.62 o -2 0 4 13273.43 12647.83 309.31 o -1 0 4 6380.93 5677.63 141.80 o 0 0 4 12427.96 14463.49 839.39 o 1 0 4 13129.07 11774.82 291.06 o 2 0 4 363.26 321.20 12.20 o 3 0 4 9945.27 10070.54 248.16 o 4 0 4 1.37 12.34 5.56 o 5 0 4 11214.15 11468.50 409.83 o 6 0 4 958.98 807.47 67.60 o -6 1 4 1996.57 1963.49 56.15 o -5 1 4 11124.90 12167.32 265.55 o -4 1 4 216.45 193.61 7.38 o -3 1 4 7666.79 7374.64 137.20 o -2 1 4 40.64 46.04 3.24 o -1 1 4 10061.34 9462.52 176.94 o 0 1 4 9575.25 10899.17 218.83 o 1 1 4 2263.60 2131.74 47.11 o 2 1 4 7170.32 7940.55 157.47 o 3 1 4 1168.85 1072.96 25.17 o 4 1 4 5376.13 5096.31 116.03 o 5 1 4 662.38 675.59 24.39 o 6 1 4 1625.61 1537.01 130.97 o -6 2 4 2385.76 2344.85 58.47 o -5 2 4 17.49 18.44 5.21 o -4 2 4 5568.29 5768.26 119.01 o -3 2 4 2026.27 2076.24 45.14 o -2 2 4 9888.24 10341.51 210.67 o -1 2 4 4525.61 4246.71 87.18 o 0 2 4 8643.09 10472.29 210.89 o 1 2 4 9562.75 9494.99 191.84 o 2 2 4 298.73 274.37 10.25 o 3 2 4 8001.09 7925.37 198.16 o 4 2 4 1.20 10.27 7.93 o 5 2 4 9440.19 10376.83 260.09 o -5 3 4 7890.87 9192.48 211.13 o -4 3 4 140.66 123.70 13.75 o -3 3 4 5094.84 4878.82 126.79 o -2 3 4 36.84 40.78 6.61 o -1 3 4 5975.25 5739.43 168.74 o 0 3 4 5548.27 6712.43 140.42 o 1 3 4 1422.18 1395.23 32.57 o 2 3 4 4670.87 4854.07 124.68 o 3 3 4 768.13 659.55 23.32 o 4 3 4 3901.76 3797.70 101.07 o -4 4 4 3514.83 3131.14 496.11 o -3 4 4 1112.03 1025.57 54.22 o -2 4 4 5534.83 5633.70 239.32 o -1 4 4 2432.18 2330.05 88.64 o 0 4 4 4589.05 5665.95 151.18 o 1 4 4 5258.52 5156.43 133.88 o 2 4 4 194.48 179.32 12.43 o 3 4 4 4843.57 4588.18 120.51 o -6 0 5 3216.62 3081.97 117.05 o -5 0 5 2016.10 2072.33 80.31 o -4 0 5 3127.90 2999.48 87.29 o -3 0 5 12612.57 12316.85 301.46 o -2 0 5 15.18 29.37 8.23 o -1 0 5 18687.46 16217.69 397.96 o 0 0 5 31.09 26.63 6.75 o 1 0 5 17519.59 16778.69 691.15 o 2 0 5 1778.14 1706.35 47.38 o 3 0 5 3889.83 3637.75 94.65 o 4 0 5 4031.83 4024.27 169.55 o 5 0 5 537.17 573.51 53.72 o -6 1 5 1052.36 1018.04 33.24 o -5 1 5 2607.48 2663.10 62.70 o -4 1 5 3955.69 3869.38 80.61 o -3 1 5 3456.26 3314.06 63.37 o -2 1 5 8456.74 8297.46 149.54 o -1 1 5 107.93 101.46 7.64 o 0 1 5 3935.82 4558.67 95.10 o 1 1 5 2327.21 2237.28 53.36 o 2 1 5 7080.17 7463.16 152.73 o 3 1 5 9224.39 9116.33 186.38 o 4 1 5 915.87 911.72 29.67 o 5 1 5 3401.76 3732.09 99.72 o 6 1 5 111.59 58.96 32.15 o -6 2 5 2779.57 2937.40 89.81 o -5 2 5 1720.81 1953.31 44.60 o -4 2 5 2581.69 2608.30 63.12 o -3 2 5 10040.44 10044.18 226.10 o -2 2 5 12.43 16.03 6.39 o -1 2 5 13918.79 13420.56 317.53 o 0 2 5 30.79 33.90 4.37 o 1 2 5 13265.09 12754.04 257.28 o 2 2 5 1438.72 1384.87 42.66 o 3 2 5 3192.67 3005.91 80.10 o 4 2 5 3413.64 3434.40 92.06 o 5 2 5 461.66 556.04 25.64 o -5 3 5 1929.09 2005.68 58.95 o -4 3 5 2817.99 2731.17 75.22 o -3 3 5 2284.42 2184.69 61.39 o -2 3 5 5525.87 5612.02 169.37 o -1 3 5 63.38 62.26 6.36 o 0 3 5 2637.73 3196.84 68.47 o 1 3 5 1472.05 1430.60 34.00 o 2 3 5 4727.21 4858.38 126.15 o 3 3 5 6310.02 6224.88 159.70 o 4 3 5 684.98 635.20 24.84 o -3 4 5 5928.12 5732.44 197.17 o -2 4 5 9.80 15.29 7.22 o -1 4 5 7754.66 7624.78 362.13 o 0 4 5 24.51 19.53 7.82 o 1 4 5 7467.75 7703.30 195.78 o 2 4 5 909.11 835.44 36.13 o -6 0 6 133.54 134.22 25.51 o -5 0 6 10014.39 10496.52 368.17 o -4 0 6 529.01 481.21 19.16 o -3 0 6 4859.70 4647.09 117.60 o -2 0 6 2094.04 1940.62 53.03 o -1 0 6 5143.12 4345.58 110.47 o 0 0 6 13670.12 15604.55 666.39 o 1 0 6 333.69 320.80 24.40 o 2 0 6 5580.68 6097.17 208.83 o 3 0 6 128.28 131.72 26.08 o 4 0 6 3643.31 3667.98 137.84 o -6 1 6 2667.76 2682.33 73.81 o -5 1 6 800.19 803.55 23.09 o -4 1 6 3418.63 3395.69 71.61 o -3 1 6 3692.25 3551.14 68.04 o -2 1 6 5428.89 5535.97 113.77 o -1 1 6 7654.53 6952.96 211.33 o 0 1 6 906.62 1057.85 44.08 o 1 1 6 9203.64 8376.01 309.56 o 2 1 6 764.30 826.41 31.93 o 3 1 6 8166.89 8475.32 174.20 o 4 1 6 1449.55 1312.67 40.95 o 5 1 6 5829.91 6947.73 229.20 o -6 2 6 111.45 106.83 19.73 o -5 2 6 8435.70 9916.98 247.94 o -4 2 6 449.01 383.95 15.88 o -3 2 6 3980.42 3787.92 98.32 o -2 2 6 1703.82 1652.36 41.60 o -1 2 6 4003.97 3917.14 82.24 o 0 2 6 10640.44 12593.86 304.12 o 1 2 6 263.42 238.74 10.31 o 2 2 6 4582.63 4691.07 115.73 o 3 2 6 101.74 91.97 10.23 o 4 2 6 3125.72 3093.16 85.02 o 5 2 6 1904.57 2164.44 86.34 o -5 3 6 559.22 541.46 42.26 o -4 3 6 2519.67 2503.80 70.30 o -3 3 6 2522.54 2431.57 67.76 o -2 3 6 3630.92 3585.28 105.79 o -1 3 6 5024.36 4697.56 130.04 o 0 3 6 606.16 718.77 19.68 o 1 3 6 6172.89 6263.51 130.43 o 2 3 6 499.27 493.93 23.35 o 3 3 6 5788.78 5714.23 148.56 o -2 4 6 1090.60 1030.19 40.08 o -1 4 6 2316.40 2150.70 77.94 o 0 4 6 6161.54 7345.85 193.63 o 1 4 6 154.15 158.67 13.04 o 2 4 6 2916.34 3056.70 166.65 o -6 0 7 2506.74 2734.12 106.08 o -5 0 7 1613.43 1646.80 66.60 o -4 0 7 5550.03 5497.76 157.42 o -3 0 7 568.24 519.77 19.18 o -2 0 7 5144.06 4960.68 126.79 o -1 0 7 1162.71 1016.67 40.06 o 0 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