#------------------------------------------------------------------------------ #$Date: 2019-06-20 07:04:08 +0300 (Thu, 20 Jun 2019) $ #$Revision: 216135 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108438.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_2108438 _cell_angle_alpha 63.474 _cell_angle_beta 71.339 _cell_angle_gamma 63.549 _cell_length_a 11.1348 _cell_length_b 12.1287 _cell_length_c 13.1868 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.9844 _cod_data_source_file px501210sup6.hkl _cod_data_source_block 10 _shelx_title ' AREFjan07_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 407.50 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 170.17 153.02 6.23 o 2 0 0 12116.04 10986.98 476.47 o 3 0 0 34031.18 30834.40 904.71 o 4 0 0 4159.21 4811.74 166.25 o 5 0 0 2346.35 2227.89 81.84 o 6 0 0 4532.21 5466.96 198.53 o 7 0 0 629.93 676.82 30.10 o 8 0 0 391.73 430.23 26.07 o 9 0 0 185.89 218.61 30.66 o -9 1 0 238.12 382.03 38.33 o -8 1 0 8.70 1.28 10.96 o -7 1 0 1034.79 1027.38 40.07 o -6 1 0 500.25 496.21 16.91 o -5 1 0 4698.95 6085.48 172.21 o -4 1 0 4963.96 5515.67 199.78 o -3 1 0 6968.46 7576.62 222.51 o -2 1 0 579.78 761.13 28.45 o -1 1 0 6396.66 5488.04 180.33 o 1 1 0 10140.54 11347.40 581.68 o 2 1 0 2347.88 1935.60 98.42 o 3 1 0 1285.99 1153.83 71.59 o 4 1 0 4842.58 4579.65 134.68 o 5 1 0 2593.30 2821.49 103.05 o 6 1 0 42.56 32.35 4.50 o 7 1 0 904.30 855.13 29.82 o 8 1 0 182.65 182.90 15.18 o 9 1 0 50.98 67.12 21.16 o -8 2 0 1187.99 957.22 72.51 o -7 2 0 2.77 4.86 4.46 o -6 2 0 473.97 513.66 17.49 o -5 2 0 3224.67 4070.90 99.80 o -4 2 0 4179.70 5464.16 141.21 o -3 2 0 776.23 768.75 20.84 o -2 2 0 2137.65 1930.40 54.44 o -1 2 0 1012.41 1191.95 39.56 o 2 2 0 2602.11 2980.95 109.62 o 3 2 0 104.26 61.06 9.12 o 4 2 0 1665.82 1564.22 50.86 o 5 2 0 919.58 917.68 30.38 o 6 2 0 120.79 118.96 9.72 o 7 2 0 719.68 914.82 31.77 o 8 2 0 2.20 9.11 6.00 o 9 2 0 6.79 6.68 8.95 o -7 3 0 204.15 160.05 26.83 o -6 3 0 62.42 75.26 6.68 o -5 3 0 860.69 959.20 25.16 o -4 3 0 412.99 441.70 11.84 o -3 3 0 1844.85 2166.35 57.07 o -2 3 0 943.57 984.16 28.27 o -1 3 0 1805.57 2032.57 116.01 o 0 3 0 10961.97 9369.42 514.48 o 1 3 0 1200.20 1130.76 63.31 o 2 3 0 11.61 15.40 2.36 o 3 3 0 5029.73 4854.38 186.35 o 4 3 0 22.85 31.73 4.45 o 5 3 0 394.72 366.49 18.24 o 6 3 0 397.73 494.69 18.27 o 7 3 0 0.95 0.00 7.51 o 8 3 0 131.66 213.27 15.47 o 9 3 0 43.57 43.54 10.88 o -6 4 0 2.17 8.82 9.09 o -5 4 0 47.79 48.14 12.79 o -4 4 0 37.29 36.91 5.43 o -3 4 0 218.16 265.88 10.66 o -2 4 0 427.96 532.52 19.14 o -1 4 0 872.02 787.63 29.60 o 0 4 0 17.14 12.94 4.75 o 1 4 0 889.50 895.44 51.20 o 2 4 0 526.33 592.37 32.41 o 3 4 0 130.58 137.38 7.32 o 4 4 0 233.09 223.83 11.74 o 5 4 0 51.99 110.22 10.27 o 6 4 0 102.09 115.59 12.26 o 7 4 0 8.71 16.38 6.11 o 8 4 0 7.49 13.16 7.04 o 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1206.74 48.16 o 6 7 0 0.65 0.00 4.81 o 7 7 0 970.16 1160.55 50.28 o 8 7 0 6.80 9.66 9.20 o 0 8 0 43.76 61.93 9.04 o 1 8 0 389.85 379.87 30.74 o 2 8 0 99.79 137.38 10.02 o 3 8 0 4558.35 4948.99 136.46 o 4 8 0 2.63 2.75 5.04 o 5 8 0 2420.53 2537.17 98.93 o 2 9 0 69.20 71.44 11.34 o 3 9 0 193.35 201.29 18.70 o 4 9 0 3065.73 3126.42 101.59 o 5 9 0 235.27 190.96 11.65 o 5 10 0 2888.51 2231.02 90.14 o 6 10 0 39.32 44.15 7.97 o -7 -9 1 134.35 135.21 12.11 o -6 -9 1 17.74 17.17 7.36 o -5 -9 1 49.32 20.08 7.82 o -4 -9 1 869.40 823.23 31.96 o -3 -9 1 58.20 60.25 9.04 o -2 -9 1 338.63 349.22 25.91 o -4 -8 1 18.92 8.31 5.52 o -3 -8 1 486.58 619.17 23.25 o -2 -8 1 70.43 72.41 6.89 o -8 -7 1 389.79 517.09 28.67 o -6 -7 1 143.70 205.12 15.33 o -5 -7 1 4.83 7.21 8.58 o -4 -7 1 382.25 433.54 29.13 o -3 -7 1 11.40 6.20 4.73 o -2 -7 1 379.91 436.25 17.23 o -1 -7 1 125.96 240.44 24.61 o 2 -7 1 29.47 5.21 7.21 o -7 -6 1 132.95 244.21 17.32 o -6 -6 1 297.61 277.95 12.77 o -5 -6 1 421.50 492.88 19.29 o -4 -6 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48.38 40.51 2.72 o 2 -4 1 114.84 133.44 7.81 o 3 -4 1 39.33 60.00 6.59 o 4 -4 1 2.85 4.58 5.45 o 5 -4 1 34.54 34.87 6.89 o 6 -4 1 757.14 780.77 43.08 o 7 -4 1 44.69 10.58 20.70 o -9 -3 1 245.72 260.62 22.69 o -8 -3 1 1979.67 1876.00 54.83 o -7 -3 1 79.82 113.51 10.96 o -6 -3 1 453.56 540.89 17.44 o -5 -3 1 118.50 121.79 9.04 o -4 -3 1 1430.10 1463.33 51.40 o -3 -3 1 113.75 95.54 8.16 o -2 -3 1 0.27 0.00 2.99 o -1 -3 1 90.96 61.47 5.98 o 0 -3 1 150.82 170.47 12.88 o 1 -3 1 78.78 82.90 4.44 o 2 -3 1 6.24 10.38 2.10 o 3 -3 1 255.97 275.19 14.49 o 4 -3 1 302.88 357.95 11.10 o 5 -3 1 15.64 21.67 4.00 o 6 -3 1 36.36 20.41 4.62 o 7 -3 1 220.49 65.46 22.23 o 8 -3 1 9.29 0.00 21.62 o -9 -2 1 1330.52 1274.56 72.82 o -8 -2 1 382.80 461.51 20.90 o -7 -2 1 364.86 406.03 16.82 o -6 -2 1 64.21 94.97 7.43 o -5 -2 1 748.66 805.09 27.01 o -4 -2 1 0.88 0.00 3.46 o -3 -2 1 13.96 23.73 3.23 o -2 -2 1 353.41 362.81 15.15 o -1 -2 1 6.42 7.67 1.87 o 0 -2 1 9.12 12.33 2.99 o 1 -2 1 470.86 448.45 34.95 o 2 -2 1 264.10 268.64 8.52 o 3 -2 1 71.70 70.13 3.63 o 4 -2 1 419.83 449.79 12.96 o 5 -2 1 735.80 745.57 20.33 o 6 -2 1 115.76 140.99 7.53 o 7 -2 1 1.58 2.30 4.68 o 8 -2 1 688.34 417.44 42.92 o -9 -1 1 224.30 232.87 22.08 o -8 -1 1 384.56 404.38 20.08 o -7 -1 1 101.74 112.38 8.87 o -6 -1 1 110.43 109.80 7.36 o -5 -1 1 176.60 172.25 8.66 o -4 -1 1 368.84 358.11 10.89 o -3 -1 1 0.06 1.38 3.68 o -2 -1 1 0.94 3.09 1.99 o -1 -1 1 112.68 86.00 9.50 o 1 -1 1 61.80 51.19 2.98 o 2 -1 1 1168.90 1137.97 56.26 o 3 -1 1 599.05 651.18 18.27 o 4 -1 1 426.44 458.84 13.73 o 5 -1 1 11.79 14.90 2.92 o 6 -1 1 688.10 660.04 21.27 o 7 -1 1 187.59 195.13 13.18 o 8 -1 1 5.93 0.46 20.70 o 9 -1 1 351.77 398.59 40.01 o -9 0 1 9.26 8.89 18.86 o -8 0 1 32.17 26.88 6.23 o -7 0 1 195.18 224.58 11.62 o -6 0 1 324.16 323.41 13.49 o -5 0 1 42.12 49.89 4.82 o -4 0 1 47.29 55.26 3.43 o -3 0 1 363.68 387.79 12.32 o -2 0 1 15.92 26.85 2.31 o 0 0 1 98.17 80.48 4.29 o 1 0 1 7.49 4.29 1.07 o 2 0 1 641.50 534.26 26.67 o 3 0 1 3381.60 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350.09 427.55 17.53 o 8 7 1 0.42 4.75 8.58 o 9 7 1 17.16 33.88 9.50 o 1 8 1 10.50 11.50 7.97 o 2 8 1 28.08 46.22 6.11 o 3 8 1 106.78 136.87 10.08 o 4 8 1 17.83 18.19 5.48 o 5 8 1 598.63 749.55 31.24 o 6 8 1 9.21 14.41 5.50 o 7 8 1 17.11 23.30 5.61 o 8 8 1 51.32 108.08 14.10 o 0 9 1 8.22 1.84 8.28 o 1 9 1 5.31 2.15 8.13 o 2 9 1 42.00 38.66 6.39 o 3 9 1 396.76 377.59 26.52 o 4 9 1 2375.24 2447.14 68.31 o 5 9 1 178.29 164.17 25.22 o 6 9 1 10.21 7.67 7.82 o 7 9 1 27.13 15.48 8.28 o -6 -9 2 218.60 225.36 14.26 o -5 -9 2 3.48 0.00 7.36 o -4 -9 2 1374.46 1199.14 50.59 o -3 -9 2 301.18 372.99 20.24 o -7 -8 2 22.20 17.17 7.82 o -6 -8 2 36.21 42.16 7.82 o -5 -8 2 3.72 0.00 6.59 o -4 -8 2 154.76 143.25 10.59 o -3 -8 2 1102.78 1324.18 63.70 o -2 -8 2 171.96 180.63 13.18 o -1 -8 2 0.07 0.46 9.81 o -4 -7 2 18.04 28.19 5.78 o -3 -7 2 1.12 0.00 5.83 o -2 -7 2 338.77 412.03 16.73 o -1 -7 2 5.89 17.55 5.44 o 3 -7 2 430.33 505.59 44.92 o -7 -6 2 49.15 89.07 11.19 o -6 -6 2 322.18 436.45 24.84 o -5 -6 2 67.89 72.67 6.85 o -4 -6 2 936.98 1137.05 66.07 o -3 -6 2 707.70 717.20 28.05 o -2 -6 2 67.77 62.82 5.75 o -1 -6 2 1765.88 2015.17 65.69 o 0 -6 2 517.67 571.23 42.31 o 2 -6 2 755.47 767.43 40.47 o 3 -6 2 20.45 17.32 8.28 o 4 -6 2 791.65 729.72 57.49 o 5 -6 2 679.36 486.89 47.06 o -7 -5 2 312.17 386.73 26.98 o -6 -5 2 92.64 123.41 13.18 o -5 -5 2 1511.97 2027.80 95.35 o -4 -5 2 250.47 397.46 16.83 o -3 -5 2 253.01 290.56 13.26 o -2 -5 2 2282.54 2472.34 80.46 o -1 -5 2 377.68 386.95 14.75 o 0 -5 2 41.95 49.86 4.67 o 1 -5 2 7733.12 9395.02 438.45 o 2 -5 2 161.10 199.75 15.02 o 3 -5 2 306.95 291.89 20.24 o 4 -5 2 196.60 172.65 14.37 o 5 -5 2 2082.01 2109.90 210.41 o 6 -5 2 46.71 10.73 20.85 o -8 -4 2 122.91 126.86 28.97 o -7 -4 2 1613.97 2072.69 78.11 o -6 -4 2 2255.70 2605.36 90.46 o -5 -4 2 531.78 722.23 26.80 o -4 -4 2 1652.83 1931.89 57.16 o -3 -4 2 7183.44 8417.27 293.44 o -2 -4 2 194.83 250.38 10.17 o -1 -4 2 1605.05 1458.04 46.66 o 0 -4 2 7649.71 7898.18 188.70 o 1 -4 2 2415.11 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327.30 38.02 o 5 9 9 24.68 35.87 20.70 o 6 9 9 209.77 186.88 29.28 o 1 10 9 12.86 27.44 19.78 o 2 10 9 69.91 121.57 24.38 o 6 10 9 4.05 21.62 19.47 o 2 11 9 18.54 41.70 20.70 o 6 11 9 34.12 65.15 20.24 o -1 -2 10 16.31 12.11 8.89 o 0 -2 10 39.83 52.89 9.35 o 1 -2 10 28.16 30.35 8.74 o 2 -2 10 12.28 2.45 8.13 o 3 -2 10 340.61 351.68 19.47 o 0 -1 10 709.33 708.49 23.90 o 1 -1 10 188.23 226.99 14.64 o 2 -1 10 154.15 147.32 12.57 o 3 -1 10 0.23 0.00 7.67 o 4 -1 10 44.12 17.94 8.13 o 0 0 10 3.66 10.70 6.75 o 1 0 10 1216.53 1436.89 44.48 o 2 0 10 124.44 152.84 12.42 o 3 0 10 105.42 71.90 9.04 o 4 0 10 1240.26 1225.50 51.36 o 5 0 10 772.38 853.74 37.10 o -1 1 10 102.31 105.19 9.73 o 0 1 10 1158.26 1496.24 100.72 o 1 1 10 174.00 151.03 16.52 o 2 1 10 2.94 0.00 9.12 o 3 1 10 368.25 396.44 19.93 o 4 1 10 48.70 59.48 8.43 o -2 2 10 16.56 8.74 13.18 o -1 2 10 726.88 759.77 55.34 o 0 2 10 129.93 146.71 23.92 o 1 2 10 75.54 94.13 16.25 o 2 2 10 2050.08 2052.76 49.96 o 3 2 10 84.55 89.82 6.73 o 4 2 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99.60 101.33 20.08 o 3 7 10 18.94 4.60 15.79 o 4 7 10 845.42 887.62 64.69 o 5 7 10 9.38 6.75 14.41 o 0 8 10 99.15 112.06 20.39 o 1 8 10 0.20 0.00 17.32 o 2 8 10 59.39 70.52 20.24 o 3 8 10 355.03 292.35 34.49 o 4 8 10 1477.19 1799.47 120.96 o 5 8 10 63.24 110.38 20.39 o 0 9 10 85.95 121.72 20.70 o 1 9 10 310.12 255.86 31.73 o 2 9 10 334.93 432.47 41.70 o 3 9 10 1401.34 2121.25 141.81 o 4 9 10 127.13 233.17 33.11 o 5 9 10 1212.05 1454.85 100.11 o 1 10 10 88.50 80.02 19.47 o 2 10 10 114.05 122.03 23.61 o 3 10 10 206.85 292.35 36.03 o 4 10 10 756.64 868.00 65.92 o 5 10 10 254.03 358.88 38.33 o 6 10 10 12.30 3.83 17.94 o 3 11 10 30.82 48.14 21.46 o 4 11 10 38.03 55.80 22.08 o 5 11 10 57.54 67.30 21.77 o 1 -1 11 17.68 15.02 8.74 o 2 -1 11 2.40 0.00 8.13 o 1 0 11 159.36 155.45 12.88 o 2 0 11 10.09 5.52 8.13 o 3 0 11 38.94 31.89 8.43 o 4 0 11 0.33 0.00 7.82 o 2 1 11 39.87 25.76 6.22 o 3 1 11 39.30 26.98 8.28 o 4 1 11 203.97 221.52 14.41 o -1 2 11 95.89 107.62 18.09 o 0 2 11 13.25 5.67 14.56 o 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463.05 452.86 38.79 o 3 6 12 435.19 602.48 46.76 o 4 6 12 564.20 739.07 54.58 o 5 6 12 120.60 195.92 26.67 o 1 7 12 303.56 250.65 29.13 o 2 7 12 25.59 27.90 17.32 o 3 7 12 1.12 0.00 9.22 o 4 7 12 125.30 215.54 28.05 o 5 7 12 35.59 9.50 15.64 o 1 8 12 232.74 260.16 29.74 o 2 8 12 28.32 30.35 17.78 o 3 8 12 67.21 103.94 20.85 o 4 8 12 44.08 42.92 18.70 o 5 8 12 14.36 1.53 17.02 o 3 9 12 20.76 23.92 19.16 o 4 9 12 201.46 275.03 33.27 o 5 9 12 1.12 0.00 17.48 o 1 4 13 158.82 179.21 23.46 o 2 4 13 18.23 30.66 14.26 o 3 4 13 18.80 11.04 14.10 o 1 5 13 45.35 17.78 14.72 o 2 5 13 9.82 0.00 14.41 o 3 5 13 25.20 19.93 14.41 o 4 5 13 9.54 15.94 13.95 o 2 6 13 127.55 120.65 19.93 o 3 6 13 2.91 0.00 15.48 o 4 6 13 8.87 8.58 15.64 o 5 6 13 0.72 12.88 15.64 o 3 7 13 0.08 0.00 15.94 o 4 7 13 71.02 94.13 19.16 o 5 7 13 18.44 30.51 16.71 o