#------------------------------------------------------------------------------ #$Date: 2018-01-26 09:54:21 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/82/2108204.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_2108204 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.4996 _cell_length_b 14.5841 _cell_length_c 20.5461 _exptl_crystal_F_000 1752.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file dk505614bsup11.hkl _cod_data_source_block 14b _shelx_title '14b_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.48 _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 48455.17 46564.09 1608.85 o 4 0 0 14634.87 14791.99 302.38 o 6 0 0 791.04 832.78 39.17 o 8 0 0 829.71 778.30 20.12 o 10 0 0 772.73 892.37 28.57 o 12 0 0 356.68 375.48 19.32 o 14 0 0 0.03 -16.64 16.64 o 16 0 0 386.64 490.74 35.65 o 1 1 0 4614.68 4787.35 140.12 o 2 1 0 6039.27 5669.16 67.36 o 3 1 0 17722.05 17406.18 219.85 o 4 1 0 1880.26 1931.49 26.46 o 5 1 0 12400.11 13053.85 174.80 o 6 1 0 10768.45 11100.20 148.93 o 7 1 0 3924.92 4255.82 58.04 o 8 1 0 17.91 14.85 6.72 o 9 1 0 1208.18 1170.86 24.20 o 10 1 0 19.03 23.21 5.53 o 11 1 0 532.80 512.57 14.80 o 12 1 0 565.26 476.72 17.49 o 13 1 0 69.96 85.27 12.16 o 14 1 0 38.60 -5.81 11.67 o 15 1 0 0.09 18.93 13.00 o 16 1 0 9.32 -3.60 13.84 o 17 1 0 21.31 64.00 15.53 o 0 2 0 8143.32 10309.16 254.16 o 1 2 0 42365.58 48497.32 1732.43 o 2 2 0 22712.39 24011.20 383.12 o 3 2 0 19940.83 21581.85 312.75 o 4 2 0 357.82 344.56 8.52 o 5 2 0 88.82 95.91 5.53 o 6 2 0 4527.44 4706.67 63.80 o 7 2 0 2613.13 3435.55 55.89 o 8 2 0 340.74 291.49 12.70 o 9 2 0 5277.38 5741.63 104.38 o 10 2 0 0.27 -6.55 6.55 o 11 2 0 409.51 318.56 14.79 o 12 2 0 252.63 227.40 16.37 o 13 2 0 234.31 357.33 20.11 o 14 2 0 18.18 15.28 12.16 o 15 2 0 269.88 380.55 30.89 o 16 2 0 8.52 10.55 14.21 o 17 2 0 246.61 396.98 25.16 o 1 3 0 5176.96 5880.84 119.32 o 2 3 0 37564.72 42176.09 672.29 o 3 3 0 1434.26 1808.84 85.16 o 4 3 0 84.59 132.24 15.32 o 5 3 0 3845.45 3860.56 56.92 o 6 3 0 504.08 614.92 27.98 o 7 3 0 1877.75 2025.56 38.23 o 8 3 0 0.30 15.60 6.57 o 9 3 0 2777.12 2966.92 63.84 o 10 3 0 60.22 57.97 7.64 o 11 3 0 193.65 163.02 12.27 o 12 3 0 3454.32 3571.28 98.62 o 13 3 0 372.52 352.20 20.79 o 14 3 0 294.04 360.16 23.76 o 15 3 0 247.40 231.25 16.55 o 17 3 0 127.49 188.93 28.52 o 0 4 0 21128.86 25836.72 898.30 o 1 4 0 98898.99 118822.30 4106.50 o 2 4 0 7.64 22.69 4.50 o 3 4 0 27.22 46.16 3.59 o 4 4 0 2542.36 2763.71 41.25 o 5 4 0 16114.71 17973.19 259.79 o 6 4 0 686.92 685.31 13.85 o 7 4 0 49.13 43.76 6.04 o 8 4 0 14.02 4.82 5.40 o 9 4 0 846.90 880.24 22.87 o 10 4 0 94.56 89.25 9.67 o 11 4 0 1060.46 1121.86 58.82 o 12 4 0 64.04 63.46 10.77 o 13 4 0 173.47 172.42 24.95 o 14 4 0 95.66 75.98 12.52 o 16 4 0 8.92 24.92 13.39 o 1 5 0 4356.22 5337.57 93.84 o 2 5 0 5882.57 6581.38 118.08 o 3 5 0 2672.91 2887.13 47.67 o 4 5 0 1339.66 1438.24 22.81 o 5 5 0 2947.16 3333.36 60.44 o 6 5 0 617.23 492.46 14.21 o 7 5 0 3187.23 3411.71 62.67 o 8 5 0 771.30 855.88 19.33 o 9 5 0 362.28 467.10 18.23 o 10 5 0 634.68 666.35 37.43 o 11 5 0 587.07 597.85 64.76 o 12 5 0 8.16 13.78 9.89 o 13 5 0 799.08 873.18 32.68 o 14 5 0 239.22 222.07 17.09 o 15 5 0 46.65 41.69 12.75 o 16 5 0 42.12 30.54 13.63 o 0 6 0 4790.64 6216.78 217.44 o 1 6 0 15299.88 18389.31 290.87 o 2 6 0 6265.13 7510.56 119.72 o 3 6 0 5263.94 5618.69 90.99 o 4 6 0 1327.24 1375.49 54.59 o 5 6 0 8.59 34.78 4.13 o 6 6 0 91.10 138.35 10.86 o 7 6 0 44.94 38.15 7.24 o 8 6 0 354.53 392.11 15.12 o 9 6 0 1289.06 1353.87 41.59 o 10 6 0 279.43 283.01 30.30 o 11 6 0 220.99 221.01 14.26 o 12 6 0 135.86 144.69 11.31 o 14 6 0 0.08 5.98 10.97 o 15 6 0 3.77 9.66 12.06 o 16 6 0 2.66 -4.75 23.76 o 1 7 0 8253.83 8792.29 128.43 o 2 7 0 60.58 102.00 5.08 o 3 7 0 1623.41 1842.29 31.99 o 4 7 0 6332.26 6669.86 186.28 o 5 7 0 423.86 463.10 14.29 o 6 7 0 557.55 525.76 13.69 o 7 7 0 155.85 186.04 21.39 o 8 7 0 1063.26 1119.19 57.11 o 9 7 0 715.54 702.04 27.22 o 10 7 0 392.42 293.49 30.89 o 11 7 0 119.84 127.14 21.39 o 12 7 0 135.17 109.95 10.39 o 14 7 0 1.55 -8.23 10.39 o 15 7 0 66.85 80.80 26.14 o 0 8 0 22486.94 26985.71 786.60 o 1 8 0 685.98 860.72 17.09 o 2 8 0 356.02 337.84 17.00 o 3 8 0 2169.34 2212.89 36.96 o 4 8 0 4531.97 5117.40 118.26 o 5 8 0 501.79 468.18 13.37 o 6 8 0 92.77 78.63 6.60 o 7 8 0 1392.27 1299.44 30.56 o 8 8 0 143.18 153.03 21.98 o 9 8 0 933.64 941.74 32.74 o 10 8 0 65.34 63.10 21.39 o 11 8 0 388.14 434.89 34.46 o 12 8 0 41.38 99.81 22.58 o 13 8 0 27.38 38.02 22.58 o 14 8 0 0.82 0.00 22.58 o 15 8 0 2.20 -23.76 23.76 o 1 9 0 399.33 474.21 11.87 o 2 9 0 279.36 310.19 9.93 o 3 9 0 9.48 -0.70 4.17 o 4 9 0 190.87 182.96 8.64 o 5 9 0 71.10 78.23 6.60 o 6 9 0 1130.67 1149.85 27.91 o 7 9 0 87.52 82.64 6.88 o 8 9 0 935.01 868.21 31.05 o 9 9 0 86.97 95.09 13.69 o 10 9 0 53.75 16.75 12.84 o 11 9 0 2664.68 2759.05 108.13 o 12 9 0 26.52 42.78 22.58 o 13 9 0 461.71 559.65 42.78 o 14 9 0 1.76 35.65 24.95 o 15 9 0 127.28 174.67 28.52 o 0 10 0 2483.22 2846.20 62.36 o 1 10 0 1559.67 1776.30 31.62 o 2 10 0 1663.56 1867.49 36.92 o 3 10 0 691.55 712.48 17.31 o 4 10 0 1403.99 1436.01 33.10 o 5 10 0 676.38 616.23 15.32 o 6 10 0 2634.33 2695.52 61.20 o 7 10 0 726.33 740.97 17.21 o 8 10 0 1413.12 1369.98 27.54 o 9 10 0 30.75 -3.60 21.98 o 10 10 0 4.89 6.98 12.84 o 11 10 0 103.42 79.38 14.85 o 12 10 0 0.69 -15.45 21.39 o 13 10 0 21.40 7.13 22.58 o 14 10 0 0.21 -20.20 23.76 o 1 11 0 1079.17 1137.10 22.28 o 2 11 0 1197.20 1231.14 34.97 o 3 11 0 677.06 680.07 19.61 o 4 11 0 2808.51 3041.24 57.12 o 5 11 0 220.00 248.55 10.74 o 6 11 0 0.08 2.32 3.59 o 7 11 0 19.74 26.34 7.51 o 8 11 0 647.93 601.17 18.69 o 9 11 0 1382.76 1278.62 48.72 o 10 11 0 18.35 -5.79 13.13 o 11 11 0 17.21 17.82 17.82 o 12 11 0 45.52 45.15 24.95 o 13 11 0 76.65 43.96 24.95 o 0 12 0 1202.29 1359.86 40.69 o 1 12 0 747.76 776.39 22.57 o 2 12 0 72.02 68.12 11.01 o 3 12 0 59.29 59.59 7.38 o 4 12 0 437.27 458.62 35.65 o 5 12 0 2429.01 2456.38 55.56 o 6 12 0 418.80 498.29 17.95 o 7 12 0 1122.80 1109.74 28.33 o 8 12 0 112.52 108.16 8.62 o 9 12 0 309.10 311.87 22.50 o 10 12 0 848.88 842.23 33.58 o 11 12 0 178.57 165.25 17.41 o 12 12 0 38.71 0.00 23.76 o 13 12 0 127.86 79.61 27.33 o 1 13 0 11.29 30.89 10.92 o 2 13 0 17.01 29.16 9.98 o 3 13 0 10.43 6.92 9.42 o 4 13 0 974.16 1027.81 48.72 o 5 13 0 417.91 417.07 30.89 o 6 13 0 2113.46 2150.43 59.02 o 7 13 0 272.89 257.00 13.82 o 8 13 0 3.62 15.93 7.81 o 9 13 0 34.89 25.21 9.30 o 10 13 0 0.02 -1.96 23.76 o 11 13 0 125.90 123.86 17.41 o 12 13 0 129.85 93.98 17.70 o 0 14 0 1589.81 1542.31 66.54 o 1 14 0 480.50 494.37 24.37 o 2 14 0 134.41 249.53 27.33 o 3 14 0 1527.08 1592.22 68.92 o 4 14 0 13.70 27.33 16.64 o 5 14 0 678.35 758.09 42.78 o 6 14 0 130.83 135.07 19.01 o 7 14 0 426.03 438.29 20.21 o 8 14 0 850.55 783.59 26.53 o 9 14 0 35.24 33.27 19.01 o 10 14 0 192.80 160.41 23.76 o 11 14 0 5.84 10.69 20.20 o 1 15 0 146.10 118.82 16.64 o 2 15 0 962.50 1011.66 35.70 o 3 15 0 844.89 899.48 47.53 o 4 15 0 14.43 9.51 16.64 o 5 15 0 203.14 231.70 23.76 o 6 15 0 521.92 592.77 23.98 o 7 15 0 513.10 536.84 22.81 o 8 15 0 159.02 183.85 20.20 o 9 15 0 11.91 28.52 20.20 o 10 15 0 259.40 221.01 26.14 o 0 16 0 0.98 -10.69 16.64 o 1 16 0 12.05 -12.48 12.48 o 2 16 0 14.70 3.56 12.60 o 3 16 0 12.17 3.56 16.64 o 4 16 0 244.17 294.68 30.89 o 5 16 0 151.51 165.16 22.58 o 6 16 0 92.75 103.70 13.66 o 7 16 0 12.45 10.78 10.77 o 8 16 0 352.98 378.90 19.77 o 1 17 0 20.33 -12.60 12.60 o 2 17 0 32.70 -5.94 13.00 o 3 17 0 3.33 -13.00 13.00 o 4 17 0 6.00 23.76 19.01 o 5 17 0 218.09 203.19 24.95 o 6 17 0 306.99 289.14 20.20 o 7 17 0 19.35 24.95 20.20 o 0 18 0 49.08 38.02 20.20 o 1 18 0 65.04 25.97 14.69 o 2 18 0 4.44 -19.01 19.01 o 3 18 0 9.70 8.32 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217.27 o -2 3 1 711.08 718.73 13.93 o -1 3 1 197.21 204.79 4.94 o 0 3 1 479.11 519.51 10.63 o 1 3 1 197.13 205.99 5.85 o 2 3 1 704.39 708.52 15.89 o 3 3 1 9487.23 9729.42 140.91 o 4 3 1 480.31 493.50 9.57 o 5 3 1 482.15 503.93 8.83 o 6 3 1 6696.06 6977.10 102.94 o 7 3 1 2511.21 2681.11 49.82 o 8 3 1 2995.18 3207.33 68.22 o 9 3 1 747.60 771.90 38.82 o 10 3 1 541.14 490.03 16.37 o 11 3 1 620.86 573.69 48.12 o 12 3 1 76.19 68.92 14.26 o 13 3 1 285.29 292.48 19.11 o 14 3 1 250.37 316.58 20.27 o 15 3 1 213.43 257.12 18.89 o 16 3 1 676.26 754.56 50.50 o -16 4 1 80.08 74.49 14.26 o -15 4 1 643.79 738.72 28.23 o -14 4 1 125.91 122.55 16.04 o -13 4 1 73.74 84.36 14.26 o -12 4 1 173.42 187.29 40.40 o -11 4 1 314.36 260.14 19.01 o -10 4 1 428.97 401.13 39.81 o -9 4 1 629.12 671.15 18.70 o -8 4 1 670.39 690.88 49.98 o -7 4 1 1726.42 1875.11 59.71 o -6 4 1 1970.59 1887.42 36.51 o -5 4 1 2490.61 2556.76 42.69 o -4 4 1 695.24 673.67 20.58 o -3 4 1 166.91 172.03 8.67 o -2 4 1 3184.08 3272.96 58.91 o 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