#------------------------------------------------------------------------------ #$Date: 2016-10-15 04:45:43 +0300 (Sat, 15 Oct 2016) $ #$Revision: 187348 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/42/1544292.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_1544292 _cell_angle_alpha 90.000 _cell_angle_beta 97.569 _cell_angle_gamma 90.000 _cell_length_a 12.3500 _cell_length_b 4.8107 _cell_length_c 42.8120 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file su4081Isup2.hkl _cod_data_source_block I _shelx_title ' User-defined' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.70 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 32.22 26.49 13.17 o 6 0 0 9677.51 10602.02 115.06 o 8 0 0 5602.93 6069.67 94.72 o 10 0 0 710.30 683.04 41.41 o 12 0 0 609.68 615.46 47.80 o 14 0 0 572.58 520.02 50.51 o 1 1 0 6704.71 5866.76 41.83 o 3 1 0 537.46 529.21 15.46 o 5 1 0 1561.87 1387.46 21.87 o 7 1 0 424.28 459.27 14.85 o 9 1 0 3526.86 3372.54 83.62 o 11 1 0 2857.90 2735.79 57.03 o 13 1 0 95.33 100.95 23.67 o 2 2 0 324.67 347.77 12.38 o 4 2 0 2582.43 2709.85 37.09 o 6 2 0 98.89 121.76 12.10 o 8 2 0 503.78 430.66 22.96 o 10 2 0 1605.04 1465.10 41.12 o 12 2 0 106.59 65.83 40.70 o 1 3 0 1023.05 975.39 20.83 o 3 3 0 504.01 567.89 31.92 o 5 3 0 236.50 242.05 36.63 o 7 3 0 552.57 550.75 22.27 o 9 3 0 308.43 312.49 33.76 o 11 3 0 188.86 218.32 37.30 o 2 4 0 35.62 83.90 15.49 o 4 4 0 126.15 170.57 19.80 o 6 4 0 652.21 612.56 24.47 o 8 4 0 283.09 438.85 44.59 o 10 4 0 5.45 23.21 22.73 o 1 5 0 232.77 160.55 36.07 o 3 5 0 2.67 6.83 15.55 o 5 5 0 40.12 71.10 18.71 o 7 5 0 43.17 38.58 18.85 o -14 1 1 65.86 103.81 39.82 o -12 1 1 869.34 752.55 40.06 o -10 1 1 445.26 424.35 25.16 o -8 1 1 53.84 57.65 10.86 o -6 1 1 1913.05 2007.83 47.28 o -4 1 1 198.38 182.02 11.89 o -2 1 1 95.99 158.67 10.12 o 0 1 1 1398.36 1271.05 15.14 o 2 1 1 3486.38 3158.30 38.02 o 4 1 1 4136.23 4034.45 36.39 o 6 1 1 1855.16 2238.32 60.80 o 8 1 1 2150.19 2157.62 35.20 o 10 1 1 901.89 886.39 48.75 o 12 1 1 73.87 132.09 37.70 o 14 1 1 16.45 -1.84 32.40 o -11 2 1 3423.01 3132.24 67.83 o -9 2 1 184.14 177.99 17.86 o -7 2 1 846.14 893.03 24.89 o -5 2 1 1196.88 1119.91 20.04 o -3 2 1 249.20 276.41 21.35 o -1 2 1 371.72 390.45 14.47 o 1 2 1 2469.42 2405.18 23.21 o 3 2 1 62.60 98.14 11.25 o 5 2 1 2252.41 2163.72 33.16 o 7 2 1 84.25 117.69 13.46 o 9 2 1 30.96 95.39 44.94 o 11 2 1 199.73 197.15 23.12 o 13 2 1 2.29 -10.34 21.80 o -12 3 1 0.75 -10.44 23.60 o -10 3 1 713.11 650.81 49.55 o -8 3 1 556.45 604.90 30.44 o -6 3 1 109.35 119.66 45.84 o -4 3 1 3.56 57.28 16.59 o -2 3 1 1835.72 1822.48 40.41 o 0 3 1 88.58 85.06 16.20 o 2 3 1 4456.20 4647.49 78.36 o 4 3 1 5820.42 5757.79 78.04 o 6 3 1 2.40 4.80 17.59 o 8 3 1 2788.41 2699.67 59.87 o 10 3 1 3006.83 2732.97 129.31 o 12 3 1 11.50 0.49 19.44 o -9 4 1 2494.66 2284.45 46.23 o -7 4 1 5280.64 5443.21 94.28 o -5 4 1 1124.46 1023.43 52.15 o -3 4 1 167.00 205.54 16.73 o -1 4 1 875.32 822.38 30.88 o 1 4 1 104.28 104.35 13.21 o 3 4 1 201.40 226.90 19.75 o 5 4 1 284.23 302.79 30.38 o 7 4 1 28.07 91.02 19.44 o 9 4 1 248.72 221.31 22.14 o -6 5 1 7.72 28.91 18.30 o -4 5 1 30.39 34.47 16.52 o -2 5 1 240.85 204.35 38.62 o 0 5 1 39.31 51.58 22.55 o 2 5 1 913.56 1195.41 58.97 o 4 5 1 190.30 205.52 22.60 o 6 5 1 12.79 23.76 17.41 o -14 0 2 46.14 48.67 33.27 o -12 0 2 795.22 682.17 49.71 o -10 0 2 1795.95 1643.45 58.17 o -8 0 2 644.21 788.45 35.99 o -6 0 2 1199.68 1364.17 38.94 o -4 0 2 1192.94 1119.68 29.52 o -2 0 2 157.73 170.68 11.57 o 2 0 2 62.69 96.14 24.38 o 4 0 2 1565.41 1563.82 30.96 o 6 0 2 3254.41 3343.00 55.46 o 8 0 2 64.14 143.39 25.45 o 10 0 2 81.05 134.29 27.45 o 14 0 2 162.07 142.91 35.51 o -13 1 2 116.63 103.48 25.56 o -11 1 2 13.82 -4.16 15.35 o -9 1 2 1.06 25.38 23.74 o -7 1 2 268.30 309.01 21.98 o -5 1 2 10152.72 11114.61 121.97 o -3 1 2 26.11 55.25 10.09 o -1 1 2 4520.81 4418.24 45.87 o 1 1 2 2584.20 2577.21 24.88 o 3 1 2 2690.97 2425.86 40.60 o 5 1 2 847.57 883.96 18.69 o 7 1 2 1924.23 1988.21 41.13 o 9 1 2 2777.34 2650.07 75.33 o 11 1 2 5114.64 4803.75 254.90 o 13 1 2 156.10 165.89 41.81 o -12 2 2 544.49 524.09 63.12 o -10 2 2 448.70 391.09 27.73 o -8 2 2 2049.23 2038.13 34.46 o -6 2 2 1146.13 959.37 41.73 o -4 2 2 3.22 30.96 25.18 o -2 2 2 436.18 438.77 20.53 o 0 2 2 7197.28 6869.06 47.01 o 2 2 2 267.63 253.36 12.12 o 4 2 2 274.61 288.03 14.12 o 6 2 2 3.93 15.14 9.32 o 8 2 2 295.58 263.88 12.22 o 10 2 2 67.75 102.41 17.03 o 12 2 2 173.08 122.10 26.55 o -11 3 2 151.90 180.73 31.38 o -9 3 2 56.75 66.96 11.48 o -7 3 2 212.78 244.07 37.94 o -5 3 2 1147.21 1144.37 30.93 o -3 3 2 301.60 361.02 25.85 o -1 3 2 776.93 876.11 30.04 o 1 3 2 796.64 771.16 65.99 o 3 3 2 30.71 175.33 24.75 o 5 3 2 65.93 59.48 12.59 o 7 3 2 345.15 301.46 19.34 o 9 3 2 368.53 374.49 28.35 o 11 3 2 32.53 62.76 46.20 o -10 4 2 19.20 38.01 44.09 o -8 4 2 4.73 156.66 17.83 o -6 4 2 1013.68 1000.74 36.72 o -4 4 2 104.49 119.72 14.78 o -2 4 2 273.90 266.44 20.07 o 0 4 2 196.18 236.46 33.67 o 2 4 2 34.56 96.39 26.17 o 4 4 2 102.62 115.54 24.82 o 6 4 2 100.30 95.41 22.35 o 8 4 2 163.66 186.98 32.36 o 10 4 2 33.91 6.77 23.51 o -7 5 2 312.15 328.28 37.66 o -5 5 2 115.91 144.51 30.80 o -3 5 2 2.24 12.69 30.00 o -1 5 2 367.26 448.67 32.50 o 1 5 2 27.08 33.44 17.69 o 3 5 2 1050.32 1035.16 61.32 o 5 5 2 255.62 269.47 35.03 o 7 5 2 75.40 75.09 29.92 o -14 1 3 0.10 -20.17 22.38 o -12 1 3 767.29 619.72 34.18 o -10 1 3 680.18 580.64 28.58 o -8 1 3 26.17 51.17 20.19 o -6 1 3 78.36 149.31 9.36 o -4 1 3 502.05 468.95 30.64 o -2 1 3 3560.09 3676.87 57.29 o 0 1 3 102.72 109.84 5.68 o 2 1 3 2461.86 2525.96 23.37 o 4 1 3 928.59 788.67 17.99 o 6 1 3 923.20 1070.78 18.07 o 8 1 3 4541.81 4561.94 45.83 o 10 1 3 720.42 720.77 38.78 o 12 1 3 158.10 179.39 22.64 o 14 1 3 5.25 22.50 34.31 o -13 2 3 172.13 217.12 53.62 o -11 2 3 245.94 272.41 23.38 o -9 2 3 729.84 705.31 48.32 o -7 2 3 5.32 67.39 10.16 o -5 2 3 1254.58 1299.60 20.29 o -3 2 3 2837.35 2838.99 35.47 o -1 2 3 1991.23 1955.90 42.13 o 1 2 3 4228.50 3802.08 44.53 o 3 2 3 1099.20 1199.38 20.87 o 5 2 3 97.61 97.57 11.86 o 7 2 3 176.58 152.58 11.08 o 9 2 3 3074.59 2900.00 74.92 o 11 2 3 184.67 129.55 26.16 o 13 2 3 304.83 292.06 34.19 o -12 3 3 13.37 -0.36 21.13 o -10 3 3 78.95 89.14 54.22 o -8 3 3 962.85 951.42 28.56 o -6 3 3 47.13 95.37 14.84 o -4 3 3 2192.64 2068.12 29.09 o -2 3 3 33.54 54.36 10.40 o 0 3 3 46.30 94.48 20.71 o 2 3 3 1773.68 1902.18 33.45 o 4 3 3 312.33 340.37 31.25 o 6 3 3 33.27 42.58 12.44 o 8 3 3 1809.22 1755.51 50.68 o 10 3 3 1.67 10.98 14.94 o 12 3 3 9.41 -7.83 23.49 o -9 4 3 709.67 660.39 41.49 o -7 4 3 1076.46 1059.65 30.97 o -5 4 3 448.49 476.93 30.49 o -3 4 3 3.21 2.05 23.86 o -1 4 3 143.95 136.17 14.87 o 1 4 3 2.51 20.17 17.19 o 3 4 3 13.81 53.41 21.03 o 5 4 3 1.56 -7.08 13.84 o 7 4 3 72.71 57.33 16.74 o 9 4 3 106.36 153.98 22.07 o -6 5 3 45.77 63.52 31.04 o -4 5 3 9.57 45.72 25.53 o -2 5 3 542.83 501.79 111.55 o 0 5 3 37.56 76.74 20.59 o 2 5 3 1533.53 1669.23 69.10 o 4 5 3 1085.77 1108.46 41.23 o 6 5 3 133.75 143.41 23.46 o -14 0 4 78.22 123.36 39.02 o -12 0 4 594.95 530.64 45.40 o -10 0 4 66.62 89.21 28.25 o -8 0 4 91.54 147.78 24.90 o -6 0 4 23.62 60.80 19.47 o -4 0 4 6166.44 6389.33 73.33 o -2 0 4 9213.60 8395.05 62.40 o 2 0 4 9995.17 9244.25 49.03 o 4 0 4 1641.68 1793.23 34.47 o 8 0 4 1409.97 1284.30 44.92 o 10 0 4 652.90 717.99 41.49 o 12 0 4 2001.40 1805.12 65.67 o 14 0 4 393.99 395.22 46.60 o -13 1 4 848.53 906.42 51.15 o -11 1 4 17.69 -18.43 30.24 o -9 1 4 2993.16 3246.94 53.33 o -7 1 4 1996.87 2358.78 98.87 o -5 1 4 29736.63 31249.98 129.26 o -3 1 4 5418.46 5298.94 72.53 o -1 1 4 2708.91 2622.01 28.77 o 1 1 4 4652.72 4308.82 48.95 o 3 1 4 6528.69 6025.38 41.40 o 5 1 4 14.44 35.31 11.77 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239.95 42.37 o -14 0 6 42.46 30.00 33.11 o -12 0 6 554.57 552.66 49.23 o -10 0 6 1176.80 1264.27 59.85 o -8 0 6 7024.29 8062.79 123.20 o -6 0 6 1425.57 1841.66 47.96 o -4 0 6 384.27 310.56 21.07 o -2 0 6 37175.71 33092.43 175.39 o 2 0 6 25686.25 23552.15 107.59 o 4 0 6 28838.81 27239.72 226.62 o 12 0 6 177.30 102.22 28.41 o -13 1 6 2478.39 2517.05 101.34 o -11 1 6 2311.88 2317.11 58.36 o -9 1 6 940.40 836.49 59.61 o -7 1 6 163.31 165.30 41.05 o -5 1 6 355.36 396.32 11.37 o -3 1 6 1.29 12.90 5.05 o -1 1 6 4998.36 4874.13 49.67 o 1 1 6 16370.98 14996.17 82.85 o 3 1 6 21.87 40.32 10.54 o 5 1 6 112.53 147.16 7.09 o 7 1 6 3.74 3.11 9.21 o 9 1 6 185.85 211.27 15.72 o 11 1 6 504.99 489.69 35.07 o 13 1 6 240.79 187.52 41.33 o -12 2 6 1340.56 1454.71 91.29 o -10 2 6 3413.76 3550.97 64.40 o -8 2 6 69.73 73.83 12.60 o -6 2 6 391.12 459.06 41.01 o -4 2 6 950.32 964.62 20.67 o -2 2 6 3021.32 3035.28 60.33 o 0 2 6 4771.70 5059.44 50.14 o 2 2 6 488.02 595.54 20.55 o 4 2 6 10024.59 10823.15 78.45 o 6 2 6 5776.51 6276.10 61.76 o 8 2 6 117.25 126.03 16.78 o 10 2 6 78.20 81.61 17.98 o 12 2 6 820.38 671.53 30.43 o -11 3 6 0.99 -18.35 37.82 o -9 3 6 908.25 875.81 26.72 o -7 3 6 141.34 183.40 17.26 o -5 3 6 116.87 129.42 11.89 o -3 3 6 167.02 207.99 36.35 o -1 3 6 26.70 78.19 10.18 o 1 3 6 877.61 853.11 26.43 o 3 3 6 221.95 247.60 33.71 o 5 3 6 244.64 251.36 26.45 o 7 3 6 92.40 180.45 30.81 o 9 3 6 70.51 78.08 18.22 o 11 3 6 58.70 56.67 19.72 o -10 4 6 19.41 55.16 29.13 o -8 4 6 834.91 719.81 31.76 o -6 4 6 818.81 794.20 24.73 o -4 4 6 30.83 21.12 10.81 o -2 4 6 65.51 101.50 29.76 o 0 4 6 7.00 163.30 19.31 o 2 4 6 3.04 38.91 15.79 o 4 4 6 52.92 89.93 26.65 o 6 4 6 122.43 192.07 38.46 o 8 4 6 0.57 -6.05 14.76 o 10 4 6 155.37 172.57 52.62 o -7 5 6 0.03 16.47 20.55 o -5 5 6 0.97 18.11 22.26 o -3 5 6 11.19 33.83 22.17 o -1 5 6 9.30 55.04 22.47 o 1 5 6 20.34 17.38 17.04 o 3 5 6 185.57 218.36 25.01 o 5 5 6 153.48 175.91 25.36 o -14 1 7 0.00 3.63 19.02 o -12 1 7 1.13 3.83 37.66 o -10 1 7 775.53 781.01 36.00 o -8 1 7 1350.90 1421.29 38.46 o -6 1 7 1398.91 1416.03 56.89 o -4 1 7 51.50 49.44 14.56 o -2 1 7 6681.16 6304.20 52.30 o 0 1 7 8867.57 7903.21 92.41 o 2 1 7 89.60 136.00 12.96 o 4 1 7 350.12 360.01 13.54 o 6 1 7 1379.05 1379.07 26.01 o 8 1 7 313.44 330.13 23.89 o 10 1 7 873.86 810.00 53.14 o 12 1 7 92.32 76.76 34.15 o -13 2 7 196.75 169.07 25.63 o -11 2 7 1062.35 1202.89 44.16 o -9 2 7 5349.64 5739.68 145.15 o -7 2 7 287.17 318.53 14.54 o -5 2 7 896.55 926.13 32.44 o -3 2 7 3606.62 3611.35 42.57 o -1 2 7 2483.89 2931.50 34.33 o 1 2 7 6.28 59.01 12.41 o 3 2 7 21.70 52.15 11.99 o 5 2 7 549.83 556.40 19.61 o 7 2 7 35.01 50.52 18.55 o 9 2 7 257.16 274.40 21.46 o 11 2 7 64.53 97.18 19.56 o 13 2 7 6.49 10.84 22.38 o -12 3 7 7.27 -5.79 25.89 o -10 3 7 2.73 18.55 14.28 o -8 3 7 512.83 471.27 17.70 o -6 3 7 7.39 18.49 10.43 o -4 3 7 0.21 -0.45 6.77 o -2 3 7 116.01 122.24 14.91 o 0 3 7 1017.45 1008.58 27.44 o 2 3 7 2155.03 2220.52 38.62 o 4 3 7 661.66 611.77 25.84 o 6 3 7 772.96 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