#------------------------------------------------------------------------------ #$Date: 2016-06-17 04:45:31 +0300 (Fri, 17 Jun 2016) $ #$Revision: 183619 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/34/1543454.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_1543454 _cell_angle_alpha 90.000 _cell_angle_beta 104.791 _cell_angle_gamma 90.000 _cell_length_a 16.2493 _cell_length_b 9.8784 _cell_length_c 8.2425 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.8573 _cod_data_source_file wm4013Isup2.hkl _cod_data_source_block I _shelx_title ' d in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 633.41 _shelx_f_squared_multiplier 1.000 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 0 771.43 1321.98 142.90 o 6 0 0 42035.71 41394.63 7508.43 o 8 0 0 84231.55 87645.70 19806.71 o 10 0 0 24432.80 26032.64 7495.86 o 12 0 0 2089.94 2413.37 844.62 o 14 0 0 4823.66 4811.51 2001.85 o 16 0 0 9917.81 11888.72 4036.03 o 18 0 0 2727.43 1103.07 2176.15 o 3 1 0 30867.49 30443.23 1077.57 o 5 1 0 8199.65 8506.14 773.76 o 7 1 0 72585.65 74843.19 8831.15 o 9 1 0 71939.80 72269.44 11235.35 o 11 1 0 6861.17 7904.45 1224.91 o 13 1 0 1064.93 1621.73 370.46 o 15 1 0 6429.31 8403.85 1590.27 o 17 1 0 5635.71 5603.59 1388.71 o 0 2 0 70063.84 73717.38 1158.71 o 2 2 0 30484.03 29627.15 690.69 o 4 2 0 13339.12 12430.03 463.03 o 6 2 0 23049.08 23148.22 1874.03 o 8 2 0 21825.46 22167.87 2734.16 o 10 2 0 9229.81 10926.11 1674.42 o 12 2 0 3079.43 3332.94 515.01 o 14 2 0 2004.57 2017.60 332.54 o 16 2 0 1584.42 1791.87 766.01 o 18 2 0 627.49 377.46 195.12 o 1 3 0 47.14 302.33 41.82 o 3 3 0 13916.30 14605.56 302.99 o 5 3 0 15944.29 15021.51 882.09 o 7 3 0 300.45 381.97 46.49 o 9 3 0 62.95 28.37 39.57 o 11 3 0 1037.11 1064.36 199.05 o 13 3 0 1673.24 2011.00 387.79 o 15 3 0 462.32 572.98 218.00 o 17 3 0 17.34 12.56 55.69 o 0 4 0 25013.90 24628.15 477.28 o 2 4 0 1351.26 1470.02 59.33 o 4 4 0 2844.94 2761.12 144.04 o 6 4 0 502.34 528.80 56.13 o 8 4 0 11895.44 13331.71 1563.29 o 10 4 0 3445.47 3354.36 412.83 o 12 4 0 1873.50 2149.20 404.77 o 14 4 0 743.90 578.64 149.99 o 16 4 0 1006.96 943.42 375.00 o 1 5 0 50445.02 50793.34 804.02 o 3 5 0 278.30 261.22 23.96 o 5 5 0 782.12 972.90 88.07 o 7 5 0 17756.32 20274.52 1786.35 o 9 5 0 17424.13 19245.53 2205.89 o 11 5 0 658.67 482.22 104.57 o 13 5 0 349.24 256.81 99.61 o 15 5 0 2542.85 1767.24 833.07 o 0 6 0 55845.38 54101.63 1117.67 o 2 6 0 22916.57 22554.43 438.13 o 4 6 0 5435.72 5936.98 225.37 o 6 6 0 13936.05 11812.00 478.05 o 8 6 0 20857.41 18803.16 1037.59 o 10 6 0 6378.11 7291.39 622.79 o 12 6 0 606.92 517.36 74.90 o 14 6 0 1603.94 707.76 470.51 o 1 7 0 16629.28 16523.81 328.39 o 3 7 0 13480.16 13870.71 430.72 o 5 7 0 14654.12 14555.50 878.21 o 7 7 0 14464.23 12731.49 608.33 o 9 7 0 8394.20 6894.43 699.81 o 11 7 0 4020.09 4055.49 604.51 o 13 7 0 3053.04 2432.51 1069.57 o 0 8 0 4593.99 4425.90 197.28 o 2 8 0 10488.24 10517.33 255.48 o 4 8 0 17182.63 18993.72 989.68 o 6 8 0 9934.27 9415.49 787.71 o 8 8 0 3208.44 3108.52 267.01 o 10 8 0 2222.99 214.52 503.68 o 12 8 0 3353.09 2879.97 636.08 o 1 9 0 2282.13 2400.71 127.83 o 3 9 0 6809.81 7654.56 290.74 o 5 9 0 7306.49 7706.61 634.03 o 7 9 0 1057.20 527.78 166.22 o 9 9 0 151.17 10.63 52.67 o 11 9 0 1540.83 94.05 114.76 o 0 10 0 184.51 135.99 82.49 o 2 10 0 411.50 330.63 59.51 o 4 10 0 2321.92 1950.28 438.08 o 6 10 0 479.95 208.56 152.91 o 8 10 0 2.34 -19.73 70.30 o 1 11 0 150.48 120.85 62.81 o 3 11 0 38.70 -2.87 73.96 o 5 11 0 37.22 -34.38 93.53 o -17 1 1 705.91 865.68 176.70 o -15 1 1 4054.47 4060.41 540.14 o -13 1 1 1849.17 1995.65 279.64 o -11 1 1 523.06 348.61 78.74 o -9 1 1 1580.32 1576.48 131.79 o -7 1 1 33778.08 30595.66 1265.75 o -5 1 1 19100.42 18495.97 622.70 o -3 1 1 4764.24 5181.66 151.95 o -1 1 1 19045.27 19321.75 382.19 o 1 1 1 45625.49 46814.19 562.87 o 3 1 1 39801.80 38163.78 1766.46 o 5 1 1 219.62 465.55 181.02 o 7 1 1 234.59 216.96 74.46 o 9 1 1 10082.55 9970.43 1550.77 o 11 1 1 10385.58 10888.51 2000.20 o 13 1 1 860.86 1119.85 245.66 o 15 1 1 44.19 126.83 107.30 o 17 1 1 513.72 323.99 211.95 o -18 2 1 116.72 41.14 76.23 o -16 2 1 6016.47 7077.96 1007.24 o -14 2 1 13105.24 13674.22 1814.88 o -12 2 1 2001.03 2476.65 189.33 o -10 2 1 1013.71 1268.11 116.44 o -8 2 1 35039.51 33652.16 1517.10 o -6 2 1 91896.31 90950.20 3759.19 o -4 2 1 15408.96 15313.61 298.42 o -2 2 1 4927.04 5546.72 179.26 o 0 2 1 59835.59 59835.30 661.65 o 2 2 1 158720.27 160721.66 6651.10 o 4 2 1 24895.79 25129.94 2233.64 o 6 2 1 755.88 984.55 127.72 o 8 2 1 16184.87 16737.04 2277.07 o 10 2 1 39877.12 41684.48 7275.47 o 12 2 1 10737.10 10937.65 2465.97 o 14 2 1 125.96 139.19 102.20 o 16 2 1 1013.83 699.91 439.72 o -17 3 1 1040.84 105.51 108.15 o -15 3 1 7817.84 9028.92 1249.55 o -13 3 1 10495.15 10666.66 1364.72 o -11 3 1 1782.27 1754.12 158.75 o -9 3 1 12477.29 11815.54 721.75 o -7 3 1 108894.94 100445.43 4796.20 o -5 3 1 85587.48 82962.54 2935.77 o -3 3 1 3324.34 3582.73 189.04 o -1 3 1 14252.59 14219.94 257.77 o 1 3 1 162173.88 166163.95 2364.67 o 3 3 1 145918.30 141918.11 6999.68 o 5 3 1 10193.01 10235.27 1023.53 o 7 3 1 8654.19 7300.62 746.72 o 9 3 1 43355.78 41039.14 5169.83 o 11 3 1 19431.64 20249.92 3731.07 o 13 3 1 1188.80 1219.69 240.28 o 15 3 1 1009.58 725.52 387.37 o 17 3 1 3039.40 3424.23 1127.95 o -16 4 1 4546.93 5037.24 612.25 o -14 4 1 10342.93 10269.83 1110.65 o -12 4 1 6122.45 5732.10 433.00 o -10 4 1 5337.08 5905.96 411.74 o -8 4 1 22056.21 20302.97 1145.83 o -6 4 1 45341.83 42508.85 2007.40 o -4 4 1 33903.43 34471.58 2626.53 o -2 4 1 27850.15 28318.80 748.46 o 0 4 1 64057.74 63950.64 814.18 o 2 4 1 67175.38 66412.81 950.30 o 4 4 1 23842.62 23901.72 956.76 o 6 4 1 11313.26 11550.20 1346.33 o 8 4 1 20515.32 22666.63 2898.88 o 10 4 1 24994.17 25180.86 4626.69 o 12 4 1 10383.68 10357.10 2001.16 o 14 4 1 2435.52 2766.61 724.60 o 16 4 1 2314.89 1217.13 1317.39 o -15 5 1 1256.81 697.20 459.67 o -13 5 1 3883.49 3955.01 390.86 o -11 5 1 8214.31 7725.74 620.70 o -9 5 1 8868.64 8034.86 608.27 o -7 5 1 9933.80 9822.53 642.73 o -5 5 1 20639.59 18724.11 1410.82 o -3 5 1 30973.68 29231.15 1288.15 o -1 5 1 29916.28 29399.31 512.05 o 1 5 1 22368.47 21972.21 304.14 o 3 5 1 15999.05 15154.15 373.48 o 5 5 1 19383.45 19848.83 1122.37 o 7 5 1 18216.41 19535.80 1532.98 o 9 5 1 8742.24 10240.65 1385.47 o 11 5 1 3347.14 4517.22 948.76 o 13 5 1 2642.23 2278.77 1054.75 o 15 5 1 2679.07 1987.27 1343.43 o -16 6 1 6.67 7.25 75.53 o -14 6 1 160.12 44.03 45.50 o -12 6 1 4113.69 3147.70 691.12 o -10 6 1 6109.44 5788.09 374.69 o -8 6 1 1078.72 1183.83 169.36 o -6 6 1 183.48 222.11 130.36 o -4 6 1 8559.88 8274.30 449.72 o -2 6 1 25265.63 24099.91 721.82 o 0 6 1 4601.49 4558.89 118.54 o 2 6 1 99.71 206.74 44.48 o 4 6 1 5728.55 5637.16 186.01 o 6 6 1 14590.02 15486.27 913.98 o 8 6 1 5312.55 6164.87 578.60 o 10 6 1 92.59 94.77 59.50 o 12 6 1 235.74 154.14 74.23 o 14 6 1 1821.34 1156.29 743.59 o -13 7 1 0.19 -12.62 98.49 o -11 7 1 2623.78 2663.17 495.88 o -9 7 1 737.93 596.45 169.24 o -7 7 1 2141.07 2382.62 211.94 o -5 7 1 211.18 214.00 76.43 o -3 7 1 3373.72 3688.83 130.75 o -1 7 1 897.00 1198.74 78.21 o 1 7 1 2213.51 2388.92 91.77 o 3 7 1 1153.91 1421.60 85.11 o 5 7 1 3728.01 3626.65 207.93 o 7 7 1 3506.39 3835.77 282.75 o 9 7 1 390.05 306.16 68.82 o 11 7 1 639.44 417.20 171.10 o 13 7 1 296.50 101.36 71.15 o -12 8 1 215.07 1.96 71.71 o -10 8 1 13.69 -1.26 66.21 o -8 8 1 1767.34 1573.08 233.15 o -6 8 1 5768.54 6420.50 567.02 o -4 8 1 205.85 317.95 90.09 o -2 8 1 1997.94 2184.18 100.77 o 0 8 1 1157.96 1196.99 93.85 o 2 8 1 8363.59 8634.46 227.10 o 4 8 1 961.13 1076.01 95.32 o 6 8 1 1.98 14.44 24.36 o 8 8 1 1572.16 1217.26 69.58 o 10 8 1 2224.76 397.60 634.98 o 12 8 1 123.76 -8.26 52.31 o -11 9 1 539.86 13.43 78.74 o -9 9 1 834.21 47.23 177.90 o -7 9 1 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2 119.62 45.47 79.99 o -16 6 2 183.24 68.85 168.13 o -14 6 2 3140.26 527.80 1201.54 o -12 6 2 7147.89 6678.29 725.24 o -10 6 2 3387.25 3362.24 325.80 o -8 6 2 3858.41 4066.09 455.21 o -6 6 2 21432.44 20846.91 2153.01 o -4 6 2 36458.41 33076.26 1675.18 o -2 6 2 11661.00 11922.34 446.66 o 0 6 2 6268.90 6697.07 178.61 o 2 6 2 26781.24 26230.91 444.24 o 4 6 2 28194.29 28107.76 950.84 o 6 6 2 6362.26 7380.82 570.20 o 8 6 2 1949.31 2294.20 245.99 o 10 6 2 6020.14 6077.17 1037.01 o 12 6 2 6665.57 8339.40 1182.60 o 14 6 2 1279.65 519.08 335.48 o -15 7 2 1371.71 6.29 106.74 o -13 7 2 3599.31 1885.15 1041.38 o -11 7 2 6149.17 5534.52 635.23 o -9 7 2 6295.67 7000.34 625.44 o -7 7 2 7777.07 8307.73 624.52 o -5 7 2 12039.50 12567.45 1093.59 o -3 7 2 12151.44 12854.64 600.16 o -1 7 2 12758.51 13481.89 521.10 o 1 7 2 18603.12 18210.00 349.64 o 3 7 2 17969.47 17997.90 406.65 o 5 7 2 11040.14 11613.13 565.74 o 7 7 2 7713.21 8610.27 621.55 o 9 7 2 7430.11 8550.57 806.99 o 11 7 2 4899.48 4844.53 648.72 o 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