#------------------------------------------------------------------------------ #$Date: 2016-09-14 04:34:52 +0300 (Wed, 14 Sep 2016) $ #$Revision: 186549 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/40/1544074.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_1544074 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.1400 _cell_length_b 19.2980 _cell_length_c 19.4490 _exptl_crystal_F_000 1780.00 _reflns_d_resolution_high 0.8086 _cod_data_source_file hg4012Isup2.hkl _cod_data_source_block I _shelx_title ' _c100328c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.80 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 56450.98 46028.06 6486.79 o 4 0 0 1851.60 1957.62 98.34 o 6 0 0 13638.18 17020.79 602.23 o 8 0 0 72.42 102.77 22.70 o 10 0 0 239.24 123.07 48.69 o 12 0 0 2415.45 2263.30 192.02 o 1 1 0 49.35 46.24 3.25 o 2 1 0 102.84 124.00 9.55 o 3 1 0 7071.19 7398.57 93.47 o 4 1 0 9829.52 10169.42 138.55 o 5 1 0 33.20 42.07 12.24 o 6 1 0 16162.98 17509.66 613.45 o 7 1 0 976.92 1058.62 67.16 o 8 1 0 1617.29 1594.05 54.06 o 9 1 0 341.54 330.06 16.75 o 10 1 0 1395.86 1438.84 52.88 o 11 1 0 41.42 26.97 12.71 o 12 1 0 0.95 3.89 7.18 o 13 1 0 11.39 15.03 7.76 o 14 1 0 499.65 412.91 66.05 o 0 2 0 14982.15 13242.54 154.23 o 1 2 0 1670.59 1714.50 50.99 o 2 2 0 10645.86 10860.08 154.50 o 3 2 0 3384.86 3312.84 109.01 o 4 2 0 30.39 49.25 14.51 o 5 2 0 46.27 55.31 14.88 o 6 2 0 664.68 696.15 57.59 o 7 2 0 52.37 39.60 11.52 o 8 2 0 2022.53 1942.76 59.05 o 9 2 0 451.81 478.33 27.55 o 10 2 0 28.10 44.57 10.90 o 11 2 0 432.01 426.01 87.73 o 12 2 0 945.22 996.39 94.43 o 13 2 0 5.58 7.04 10.77 o 14 2 0 579.70 496.94 68.80 o 1 3 0 9115.96 8619.31 75.83 o 2 3 0 70.82 60.79 6.74 o 3 3 0 916.96 941.79 33.21 o 4 3 0 6693.66 6681.28 78.56 o 5 3 0 5139.45 5732.07 125.24 o 6 3 0 4540.42 4730.40 107.57 o 7 3 0 219.64 214.83 25.25 o 8 3 0 1240.10 1271.27 37.26 o 9 3 0 18.53 29.90 6.66 o 10 3 0 19.12 27.10 7.81 o 11 3 0 220.96 200.04 69.22 o 12 3 0 264.84 241.95 106.62 o 13 3 0 1521.78 1599.74 151.37 o 14 3 0 214.96 145.62 81.14 o 0 4 0 16801.17 16813.94 301.10 o 1 4 0 3362.31 3441.09 84.11 o 2 4 0 215.51 185.00 12.76 o 3 4 0 637.12 619.36 39.53 o 4 4 0 4150.11 4230.19 167.32 o 5 4 0 24.61 23.83 6.60 o 6 4 0 160.22 170.58 37.94 o 7 4 0 326.48 387.09 32.18 o 8 4 0 29.05 23.93 5.05 o 9 4 0 558.81 553.96 26.63 o 10 4 0 945.23 965.19 46.27 o 11 4 0 22.76 17.32 10.66 o 12 4 0 2625.28 2759.69 616.37 o 13 4 0 97.54 101.51 42.89 o 14 4 0 283.63 246.00 49.50 o 1 5 0 647.98 662.72 34.90 o 2 5 0 482.77 463.42 26.45 o 3 5 0 42.59 26.30 6.40 o 4 5 0 1454.36 1265.98 45.40 o 5 5 0 1249.25 1327.96 68.88 o 6 5 0 5573.98 5979.25 211.07 o 7 5 0 143.29 98.42 19.75 o 8 5 0 1631.34 1682.91 46.01 o 9 5 0 372.25 347.97 22.70 o 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351.87 o 1 8 0 1976.88 1971.80 91.91 o 2 8 0 74.66 100.29 19.82 o 3 8 0 1145.45 1522.81 72.57 o 4 8 0 13.11 20.01 7.02 o 5 8 0 87.96 77.78 23.95 o 6 8 0 1883.66 1769.26 48.50 o 7 8 0 7374.08 7476.97 151.60 o 8 8 0 73.82 92.40 15.10 o 9 8 0 38.31 42.69 10.01 o 10 8 0 433.09 439.03 68.86 o 11 8 0 35.07 47.21 18.92 o 12 8 0 41.66 59.33 34.85 o 13 8 0 0.62 2.40 9.34 o 14 8 0 189.35 171.26 43.02 o 1 9 0 2847.63 2835.68 103.59 o 2 9 0 2597.20 2915.45 96.64 o 3 9 0 2979.87 2942.30 97.31 o 4 9 0 404.91 438.16 46.12 o 5 9 0 24.94 16.64 4.08 o 6 9 0 939.28 933.27 28.36 o 7 9 0 544.99 537.90 26.51 o 8 9 0 2182.44 2151.42 53.90 o 9 9 0 506.02 424.49 57.73 o 10 9 0 9.37 11.64 3.97 o 11 9 0 542.07 590.95 77.41 o 12 9 0 185.63 232.88 102.49 o 13 9 0 806.10 850.79 103.57 o 0 10 0 1149.18 1299.14 118.75 o 1 10 0 4031.03 4244.65 173.46 o 2 10 0 1251.33 1388.23 74.56 o 3 10 0 113.74 70.40 16.31 o 4 10 0 116.04 121.76 18.45 o 5 10 0 728.36 647.01 31.99 o 6 10 0 76.35 69.91 10.17 o 7 10 0 92.39 73.06 12.71 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3 13 0 147.42 124.60 22.69 o 4 13 0 88.03 82.98 13.23 o 5 13 0 1561.50 1628.37 45.59 o 6 13 0 1761.10 1857.32 75.06 o 7 13 0 36.72 47.51 10.44 o 8 13 0 36.69 36.92 8.76 o 9 13 0 786.57 762.78 46.36 o 10 13 0 147.35 134.94 17.70 o 11 13 0 223.41 213.44 26.79 o 12 13 0 47.44 20.46 24.75 o 0 14 0 3516.00 3402.52 130.98 o 1 14 0 744.26 678.69 28.64 o 2 14 0 711.27 707.23 32.01 o 3 14 0 2317.52 2116.04 73.71 o 4 14 0 1501.97 1528.17 44.02 o 5 14 0 403.42 366.74 36.89 o 6 14 0 87.92 80.14 19.68 o 7 14 0 196.63 226.39 52.50 o 8 14 0 276.98 260.34 16.67 o 9 14 0 15.63 18.93 6.52 o 10 14 0 61.79 55.79 17.13 o 11 14 0 261.63 241.73 30.41 o 1 15 0 3411.08 3386.93 96.13 o 2 15 0 300.21 270.38 23.19 o 3 15 0 1669.42 1655.82 64.60 o 4 15 0 70.89 66.68 14.52 o 5 15 0 6.83 6.56 5.46 o 6 15 0 842.54 831.53 104.99 o 7 15 0 1450.65 1606.16 54.05 o 8 15 0 193.11 174.41 21.91 o 9 15 0 50.11 44.29 14.15 o 10 15 0 132.83 127.59 23.91 o 11 15 0 9.93 5.94 6.59 o 0 16 0 79.12 95.12 23.78 o 1 16 0 214.32 220.12 22.98 o 2 16 0 145.29 139.25 27.20 o 3 16 0 233.75 198.92 37.49 o 4 16 0 325.60 259.45 62.39 o 5 16 0 339.23 349.14 75.09 o 6 16 0 335.51 363.29 33.48 o 7 16 0 568.70 563.53 32.96 o 8 16 0 1115.97 1110.31 43.10 o 9 16 0 401.42 400.25 33.10 o 10 16 0 304.80 269.22 30.68 o 1 17 0 8.10 8.62 4.05 o 2 17 0 89.33 115.52 28.63 o 3 17 0 499.33 526.51 86.52 o 4 17 0 376.00 381.98 43.58 o 5 17 0 202.22 241.75 25.45 o 6 17 0 1203.17 1240.61 48.61 o 7 17 0 118.33 128.96 37.45 o 8 17 0 64.32 57.14 16.92 o 9 17 0 14.40 11.51 6.67 o 10 17 0 1996.99 1753.22 142.84 o 0 18 0 1200.18 1206.94 70.42 o 1 18 0 341.35 337.54 29.33 o 2 18 0 499.41 428.36 39.80 o 3 18 0 243.66 222.75 51.88 o 4 18 0 216.99 264.31 41.59 o 5 18 0 310.01 313.16 36.54 o 6 18 0 301.64 306.28 29.84 o 7 18 0 109.08 118.82 16.02 o 8 18 0 17.68 15.24 6.10 o 9 18 0 172.99 157.76 26.09 o 1 19 0 2287.27 2482.44 120.95 o 2 19 0 649.57 639.57 42.79 o 3 19 0 163.10 167.19 37.00 o 4 19 0 788.28 873.80 49.27 o 5 19 0 596.15 629.64 39.01 o 6 19 0 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147.13 39.61 o 8 0 1 424.21 393.21 26.54 o 9 0 1 780.84 729.42 40.44 o 10 0 1 345.70 334.24 33.71 o 11 0 1 926.51 831.72 96.76 o 12 0 1 1.21 3.05 6.14 o 13 0 1 172.64 158.13 21.24 o 14 0 1 377.93 299.25 58.14 o -14 1 1 462.42 433.59 60.43 o -13 1 1 556.54 590.26 52.85 o -12 1 1 514.03 492.98 57.61 o -11 1 1 273.25 191.93 54.83 o -10 1 1 233.12 238.95 33.71 o -9 1 1 1726.19 1718.03 53.24 o -8 1 1 672.86 689.55 41.72 o -7 1 1 462.33 537.98 48.08 o -6 1 1 664.90 878.72 73.54 o -5 1 1 2475.48 2843.11 83.42 o -4 1 1 1520.02 1573.19 53.10 o -3 1 1 16959.61 19127.74 441.82 o -2 1 1 5744.14 5613.24 156.76 o -1 1 1 42896.37 37233.01 2149.70 o 0 1 1 14871.97 13436.87 210.47 o 1 1 1 40761.32 32544.02 1760.19 o 2 1 1 7065.27 6513.81 78.51 o 3 1 1 19108.09 19027.69 189.19 o 4 1 1 1809.90 1956.57 77.66 o 5 1 1 2106.38 2279.16 97.63 o 6 1 1 705.83 838.00 78.33 o 7 1 1 369.74 406.33 42.15 o 8 1 1 492.76 488.89 23.63 o 9 1 1 1828.80 1855.98 63.89 o 10 1 1 90.11 82.41 21.31 o 11 1 1 382.24 266.17 72.50 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89.58 o -13 3 1 336.54 386.92 52.71 o -12 3 1 31.30 32.20 15.79 o -11 3 1 310.52 309.02 85.32 o -10 3 1 419.99 448.72 44.38 o -9 3 1 1313.34 1291.03 40.16 o -8 3 1 180.13 170.35 17.64 o -7 3 1 2375.71 2406.48 96.05 o -6 3 1 1972.67 2138.82 95.29 o -5 3 1 3225.30 3258.06 129.34 o -4 3 1 2075.56 2149.32 77.92 o -3 3 1 10884.06 12102.75 349.90 o -2 3 1 8406.25 8331.32 129.07 o -1 3 1 6829.76 6863.27 114.59 o 0 3 1 64.18 52.51 6.36 o 1 3 1 8807.07 7855.18 182.06 o 2 3 1 7910.85 8154.60 122.52 o 3 3 1 12199.09 12533.21 120.97 o 4 3 1 1562.68 1544.71 49.34 o 5 3 1 3575.93 3809.31 129.74 o 6 3 1 1637.79 1751.96 82.56 o 7 3 1 2596.37 2656.78 106.60 o 8 3 1 67.06 60.44 12.01 o 9 3 1 1247.39 1219.58 43.84 o 10 3 1 215.64 210.76 35.36 o 11 3 1 364.58 366.21 114.44 o 12 3 1 0.58 -2.11 10.55 o 13 3 1 215.34 232.72 41.76 o 14 3 1 128.09 116.31 76.49 o -14 4 1 176.06 177.63 85.29 o -13 4 1 293.66 303.84 57.63 o -12 4 1 611.99 647.30 85.27 o -11 4 1 194.03 192.68 76.05 o -10 4 1 141.72 137.13 37.32 o 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180.13 154.89 27.41 o -1 4 23 98.05 91.27 18.69 o 0 4 23 13.43 13.38 5.90 o 1 4 23 96.40 107.92 19.22 o 2 4 23 246.66 235.92 25.28 o 3 4 23 430.01 463.30 30.54 o -2 5 23 910.23 991.66 84.35 o -1 5 23 152.99 137.02 24.78 o 0 5 23 193.44 230.80 24.62 o 1 5 23 174.72 181.03 23.36 o 2 5 23 835.13 913.64 55.09 o 3 5 23 183.43 170.78 29.72 o -2 6 23 30.80 13.87 19.16 o -1 6 23 534.85 575.08 51.58 o 0 6 23 11.75 4.62 4.78 o 1 6 23 575.01 587.63 32.86 o 2 6 23 65.58 43.46 21.85 o 0 0 24 49.33 12.96 27.29 o 0 1 24 15.92 2.12 8.42 o