#------------------------------------------------------------------------------ #$Date: 2021-02-13 08:12:29 +0200 (Sat, 13 Feb 2021) $ #$Revision: 261941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/37/2243751.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_2243751 _cell_angle_alpha 90.000 _cell_angle_beta 106.115 _cell_angle_gamma 90.000 _cell_length_a 17.4839 _cell_length_b 8.2993 _cell_length_c 21.5120 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.7612 _cod_data_source_file jy2005Isup2.hkl _cod_data_source_block I _shelx_title ' rev-jy2005 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 7794.30 7817.64 113.97 o 6 0 0 14374.26 14072.18 202.46 o 8 0 0 3403.90 3629.07 98.97 o 10 0 0 12487.84 11787.48 239.33 o 12 0 0 8260.25 8351.67 196.05 o 14 0 0 4980.40 4606.70 187.53 o 16 0 0 4180.15 4269.16 159.57 o 18 0 0 44.97 65.81 101.26 o 20 0 0 12.25 92.83 191.74 o 2 1 0 1846.94 1364.67 53.62 o 3 1 0 3855.93 3807.52 37.48 o 4 1 0 332.88 385.02 18.68 o 5 1 0 10452.22 11164.96 98.52 o 6 1 0 1773.84 1881.00 33.40 o 7 1 0 3.51 22.00 17.03 o 8 1 0 525.80 505.78 26.17 o 9 1 0 3039.13 2844.98 61.51 o 10 1 0 14029.76 13912.77 193.78 o 11 1 0 2910.05 3042.23 75.51 o 12 1 0 2736.41 2761.58 75.78 o 13 1 0 108.34 76.67 53.28 o 14 1 0 379.67 473.60 57.65 o 15 1 0 140.28 78.35 57.01 o 16 1 0 43.05 35.37 78.49 o 17 1 0 2428.81 2349.53 92.53 o 18 1 0 805.60 722.39 85.23 o 19 1 0 7.48 3.63 90.19 o 20 1 0 1518.57 1388.90 135.06 o 21 1 0 129.64 143.04 119.44 o 0 2 0 64053.85 62939.24 1772.06 o 1 2 0 108.89 142.66 12.98 o 2 2 0 109520.89 108924.93 1147.00 o 3 2 0 11686.70 11924.73 123.48 o 4 2 0 2272.43 2437.45 35.15 o 5 2 0 38791.16 38860.25 408.36 o 6 2 0 3306.60 3454.83 48.65 o 7 2 0 1454.47 1309.91 27.11 o 8 2 0 57315.78 57500.03 513.88 o 9 2 0 667.65 601.96 38.57 o 10 2 0 6493.81 6428.20 98.90 o 11 2 0 2599.23 2592.51 70.35 o 12 2 0 1410.44 1321.84 64.43 o 13 2 0 109.16 134.20 48.05 o 14 2 0 340.94 340.65 55.03 o 15 2 0 204.14 237.30 57.44 o 16 2 0 1732.62 1720.66 85.06 o 17 2 0 0.95 -6.47 77.73 o 18 2 0 385.83 333.60 86.29 o 19 2 0 499.48 588.70 93.18 o 20 2 0 7.10 91.47 100.87 o 21 2 0 49.45 42.70 96.10 o 1 3 0 790.19 829.53 21.62 o 2 3 0 10297.86 10486.92 146.33 o 3 3 0 2036.30 2079.24 39.41 o 4 3 0 129.27 122.93 15.55 o 5 3 0 9485.65 10161.92 117.43 o 6 3 0 967.98 988.62 30.31 o 7 3 0 1530.81 1613.64 41.84 o 8 3 0 63.69 49.11 20.78 o 9 3 0 4521.56 4747.04 73.96 o 10 3 0 571.40 563.13 36.07 o 11 3 0 6.51 -7.70 45.15 o 12 3 0 884.42 1025.56 62.55 o 13 3 0 2755.29 2756.17 132.15 o 14 3 0 3453.65 3412.43 128.75 o 15 3 0 544.13 529.80 129.90 o 16 3 0 0.94 9.22 91.42 o 17 3 0 455.99 361.24 158.79 o 18 3 0 1184.40 1218.32 130.74 o 19 3 0 286.48 370.22 169.76 o 20 3 0 871.94 913.56 134.04 o 21 3 0 29.21 289.14 243.48 o 0 4 0 24191.32 23525.09 417.24 o 1 4 0 118.72 76.03 14.43 o 2 4 0 2685.85 2772.21 52.58 o 3 4 0 47513.55 48890.95 652.15 o 4 4 0 1414.45 1243.70 34.63 o 5 4 0 6.71 30.67 22.87 o 6 4 0 623.40 596.94 27.05 o 7 4 0 1707.62 1707.81 39.27 o 8 4 0 2585.22 2687.68 54.23 o 9 4 0 728.21 783.97 35.70 o 10 4 0 5908.81 5817.09 94.05 o 11 4 0 4486.38 4436.18 106.31 o 12 4 0 6.37 51.21 54.57 o 13 4 0 4515.82 4494.85 129.12 o 14 4 0 696.66 701.01 80.07 o 15 4 0 796.61 609.30 85.08 o 16 4 0 581.86 676.59 91.43 o 17 4 0 101.15 158.72 89.47 o 18 4 0 6.83 55.68 96.73 o 19 4 0 504.42 554.87 130.28 o 20 4 0 97.34 110.38 132.14 o 1 5 0 112.73 113.51 20.28 o 2 5 0 1651.09 1731.57 46.37 o 3 5 0 47.32 85.04 26.56 o 4 5 0 118.37 87.46 29.54 o 5 5 0 166.10 190.69 34.32 o 6 5 0 4686.49 4728.39 86.49 o 7 5 0 6335.51 6222.15 105.99 o 8 5 0 6.76 -30.76 30.76 o 9 5 0 810.43 929.81 67.03 o 10 5 0 2183.39 2222.00 160.83 o 11 5 0 407.97 377.54 81.04 o 12 5 0 1401.92 1384.40 201.91 o 13 5 0 1098.58 1035.21 101.53 o 14 5 0 508.02 411.62 98.96 o 15 5 0 521.73 629.81 128.85 o 16 5 0 229.52 208.03 110.06 o 17 5 0 594.92 553.90 159.25 o 18 5 0 174.78 38.49 151.92 o 19 5 0 290.60 -47.38 212.30 o 0 6 0 1556.72 1713.78 88.46 o 1 6 0 2093.45 2133.15 61.21 o 2 6 0 1474.28 1425.79 74.28 o 3 6 0 20.78 -31.27 31.27 o 4 6 0 1640.21 1692.40 54.36 o 5 6 0 15443.99 15737.62 234.87 o 6 6 0 589.79 605.76 48.95 o 7 6 0 2187.00 2173.77 81.09 o 8 6 0 543.49 507.08 51.82 o 9 6 0 690.23 715.67 60.32 o 10 6 0 391.16 399.26 81.41 o 11 6 0 2149.67 2063.79 215.82 o 12 6 0 393.94 567.97 137.82 o 13 6 0 53.01 136.65 93.68 o 14 6 0 4.17 -31.86 98.39 o 15 6 0 71.84 94.70 108.31 o 16 6 0 220.84 79.75 113.48 o 17 6 0 2.16 201.11 156.02 o 18 6 0 200.74 111.60 159.67 o 1 7 0 567.03 626.20 34.32 o 2 7 0 328.05 278.80 36.23 o 3 7 0 2082.08 2101.01 62.59 o 4 7 0 755.39 755.08 51.84 o 5 7 0 646.15 723.89 73.14 o 6 7 0 407.84 361.35 71.39 o 7 7 0 297.33 185.49 84.26 o 8 7 0 19.13 83.75 77.76 o 9 7 0 41.58 -77.08 77.08 o 10 7 0 83.03 19.74 85.67 o 11 7 0 36.27 66.12 91.21 o 12 7 0 312.69 262.72 97.58 o 13 7 0 26.17 40.15 97.69 o 14 7 0 18.37 48.19 103.34 o 15 7 0 1017.17 912.50 127.33 o 16 7 0 0.76 57.19 156.74 o 0 8 0 293.13 340.91 92.84 o 1 8 0 17.53 25.01 100.44 o 2 8 0 51.24 179.69 67.25 o 3 8 0 2847.33 2467.55 119.53 o 4 8 0 135.58 153.26 78.47 o 5 8 0 7.86 -76.44 76.44 o 6 8 0 58.59 133.85 75.67 o 7 8 0 1679.55 1877.73 109.59 o 8 8 0 922.09 936.38 98.58 o 9 8 0 117.41 93.60 89.71 o 10 8 0 133.91 62.05 100.00 o 11 8 0 23.59 14.56 100.59 o 12 8 0 62.72 15.42 103.30 o 13 8 0 239.07 72.57 109.82 o 14 8 0 172.79 443.40 146.65 o 1 9 0 224.34 240.74 79.55 o 2 9 0 39.00 61.78 79.54 o 3 9 0 7.10 143.62 84.82 o 4 9 0 3.13 -4.10 117.18 o 5 9 0 327.63 237.42 162.84 o 6 9 0 38.04 143.24 100.26 o 7 9 0 616.25 647.32 91.89 o 8 9 0 91.80 43.10 88.24 o 9 9 0 426.15 119.35 96.13 o 10 9 0 269.64 313.67 130.25 o 11 9 0 40.21 108.90 92.20 o 12 9 0 3.76 -100.44 110.46 o 0 10 0 249.93 141.53 132.40 o 1 10 0 302.42 439.56 104.25 o 2 10 0 337.48 438.81 100.51 o 3 10 0 100.47 81.77 216.86 o 4 10 0 30.58 -76.62 130.87 o 5 10 0 6.92 -106.12 106.12 o 6 10 0 70.96 10.62 181.85 o 7 10 0 5.19 -90.22 236.63 o 8 10 0 268.91 280.45 123.25 o -21 0 1 735.31 465.75 205.48 o -19 0 1 446.88 406.40 206.99 o -17 0 1 2937.10 2568.47 132.26 o -15 0 1 1588.43 1667.54 105.81 o -13 0 1 8820.78 8660.14 205.00 o -11 0 1 850.91 762.56 79.98 o -9 0 1 8530.07 8572.42 311.06 o -7 0 1 9973.31 9469.65 145.63 o -5 0 1 76300.44 75676.45 1003.25 o -3 0 1 7.77 -8.85 8.85 o 3 0 1 5049.89 5016.82 68.95 o 5 0 1 21755.64 22747.93 312.93 o 7 0 1 9369.50 9398.61 162.97 o 9 0 1 1842.44 2250.13 86.25 o 11 0 1 15770.36 15089.58 317.39 o 13 0 1 20879.40 20220.88 396.33 o 15 0 1 30.93 -62.75 81.31 o 17 0 1 1311.47 1457.35 119.71 o 19 0 1 114.96 256.54 128.18 o 21 0 1 46.99 141.53 187.18 o -21 1 1 442.34 756.47 210.23 o -20 1 1 782.62 739.55 108.63 o -19 1 1 1643.78 1733.45 114.09 o -18 1 1 1308.18 1417.61 97.24 o -17 1 1 1604.63 1559.97 85.25 o -16 1 1 281.19 247.97 76.57 o -15 1 1 43.59 48.42 56.47 o -14 1 1 176.97 133.30 50.91 o -13 1 1 1552.73 1683.11 66.15 o -12 1 1 1951.94 2044.07 66.12 o -11 1 1 4916.84 5139.33 97.97 o -10 1 1 10698.13 10487.30 153.96 o -9 1 1 23872.12 25597.82 326.77 o -8 1 1 144.78 154.66 20.28 o -7 1 1 2622.36 2787.35 43.42 o -6 1 1 3316.87 3247.86 41.69 o -5 1 1 3600.45 3887.72 43.23 o -4 1 1 38097.42 38944.84 349.79 o -3 1 1 24.45 1.39 6.81 o -2 1 1 14852.11 11410.43 824.15 o 0 1 1 9.83 -1.97 1.97 o 2 1 1 1150.69 816.99 65.10 o 3 1 1 4079.96 3827.47 38.40 o 4 1 1 24067.85 23683.08 205.92 o 5 1 1 3949.31 4198.61 48.45 o 6 1 1 2201.78 2000.82 34.63 o 7 1 1 12862.31 13793.68 149.62 o 8 1 1 23.58 12.65 23.32 o 9 1 1 11897.02 11879.92 153.96 o 10 1 1 4218.87 3976.22 76.78 o 11 1 1 1457.07 1496.93 56.93 o 12 1 1 14424.97 14647.25 210.89 o 13 1 1 6499.13 6582.58 124.74 o 14 1 1 4639.15 4393.40 106.66 o 15 1 1 858.86 1058.74 112.67 o 16 1 1 82.12 24.10 61.75 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9822.04 109.17 o 7 2 1 1999.07 2105.42 42.32 o 8 2 1 4632.81 4419.76 63.48 o 9 2 1 3042.03 2908.90 57.17 o 10 2 1 273.14 274.69 29.84 o 11 2 1 181.52 131.10 32.26 o 12 2 1 4.56 -34.44 34.44 o 13 2 1 3964.52 4014.52 97.42 o 14 2 1 2470.85 2443.74 103.76 o 15 2 1 1268.03 1209.03 68.61 o 16 2 1 666.46 629.91 71.75 o 17 2 1 78.04 20.76 79.12 o 18 2 1 132.67 131.86 87.14 o 19 2 1 293.35 319.42 92.67 o 20 2 1 4.72 -58.90 91.47 o 21 2 1 124.88 25.88 92.39 o -21 3 1 465.44 528.65 138.01 o -20 3 1 18.10 29.52 123.58 o -19 3 1 1358.30 1446.85 140.66 o -18 3 1 265.17 259.21 106.92 o -17 3 1 2311.69 2312.88 138.05 o -16 3 1 2254.51 2152.94 145.43 o -15 3 1 2802.05 2770.70 155.85 o -14 3 1 1067.54 1082.19 79.75 o -13 3 1 158.46 103.77 53.46 o -12 3 1 6267.84 6210.28 128.49 o -11 3 1 112.86 124.23 39.65 o -10 3 1 98.52 100.09 30.28 o -9 3 1 759.04 838.19 34.16 o -8 3 1 1157.13 1150.25 36.21 o -7 3 1 15868.91 15534.43 187.22 o -6 3 1 4999.38 4878.17 67.65 o -5 3 1 188.78 172.80 15.92 o -4 3 1 8546.88 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383.57 91.17 o -11 4 1 153.99 53.77 31.75 o -10 4 1 1348.38 1389.81 43.58 o -9 4 1 6338.44 6506.32 88.94 o -8 4 1 932.76 881.00 30.28 o -7 4 1 1215.54 1151.83 30.76 o -6 4 1 74.15 53.59 22.50 o -5 4 1 3130.05 3056.82 59.55 o -4 4 1 17308.93 17345.87 223.40 o -3 4 1 22.09 26.24 20.83 o -2 4 1 46986.12 46743.28 571.92 o -1 4 1 2134.79 2034.71 48.65 o 0 4 1 1392.76 1378.49 43.01 o 1 4 1 9778.37 9468.60 154.32 o 2 4 1 1224.16 1192.58 32.84 o 3 4 1 6031.26 5867.31 95.36 o 4 4 1 2858.85 2733.86 53.50 o 5 4 1 5880.26 5847.34 83.80 o 6 4 1 996.04 1107.43 45.78 o 7 4 1 229.95 231.49 24.52 o 8 4 1 12898.18 13042.87 147.41 o 9 4 1 266.18 307.49 34.56 o 10 4 1 7624.27 7566.61 110.81 o 11 4 1 392.36 418.90 49.84 o 12 4 1 23.62 -55.57 73.36 o 13 4 1 1402.48 1501.10 88.83 o 14 4 1 961.25 912.05 87.43 o 15 4 1 91.84 27.37 80.54 o 16 4 1 358.32 285.53 92.31 o 17 4 1 42.60 21.15 95.78 o 18 4 1 101.07 107.59 100.26 o 19 4 1 327.22 388.61 113.57 o 20 4 1 0.57 142.60 129.17 o -19 5 1 69.01 -27.42 198.59 o 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65.25 102.33 o 2 2 25 71.65 49.13 116.68 o 3 2 25 11.86 -118.01 118.01 o -13 3 25 73.06 -7.74 120.94 o -12 3 25 175.95 15.38 122.53 o -11 3 25 34.19 6.24 118.58 o -10 3 25 15.64 -83.71 117.55 o -9 3 25 83.20 51.58 92.58 o -8 3 25 7.92 -11.52 95.30 o -7 3 25 1025.15 803.60 149.62 o -6 3 25 127.43 125.22 95.62 o -5 3 25 0.63 113.95 95.56 o -4 3 25 3.63 -94.38 94.38 o -3 3 25 38.16 3.54 97.98 o -2 3 25 3.64 224.36 101.37 o -1 3 25 105.76 192.99 102.64 o 0 3 25 68.89 154.17 104.62 o 1 3 25 21.61 129.57 107.79 o 2 3 25 5.23 19.98 140.35 o -11 4 25 137.04 244.10 125.51 o -10 4 25 82.57 54.53 96.84 o -9 4 25 55.85 3.17 108.07 o -8 4 25 7.19 61.27 96.49 o -7 4 25 5.09 80.80 96.20 o -6 4 25 87.36 124.40 100.27 o -5 4 25 97.49 18.82 100.51 o -4 4 25 6.73 23.31 100.07 o -3 4 25 332.89 268.70 104.49 o -2 4 25 0.80 -66.28 103.24 o -1 4 25 38.36 62.43 106.54 o 0 4 25 361.64 406.74 130.78 o -7 5 25 31.44 54.78 185.66 o -6 5 25 25.86 123.26 191.74 o -5 5 25 1.26 -188.70 188.70 o -4 5 25 21.93 -91.31 213.05 o -14 0 26 180.26 -22.83 208.49 o -12 0 26 32.11 -6.22 149.76 o -10 0 26 0.75 -21.17 141.84 o -8 0 26 472.15 565.30 159.74 o -6 0 26 238.52 -94.35 210.02 o -4 0 26 6.84 -10.05 125.76 o -2 0 26 2.67 -75.57 132.26 o 0 0 26 0.66 -29.60 145.76 o 2 0 26 50.27 43.83 160.85 o -13 1 26 64.68 267.21 113.09 o -12 1 26 23.33 -105.87 105.87 o -11 1 26 4.15 -74.03 102.72 o -10 1 26 33.46 164.58 106.70 o -9 1 26 63.11 -62.24 103.78 o -8 1 26 3.59 -103.22 114.92 o -7 1 26 26.35 39.07 169.06 o -6 1 26 90.66 -36.39 80.33 o -5 1 26 23.41 100.78 82.61 o -4 1 26 192.88 179.89 89.04 o -3 1 26 13.22 -78.95 78.95 o -2 1 26 237.24 237.48 83.00 o -1 1 26 0.06 104.17 83.33 o 0 1 26 10.90 -64.95 93.77 o 1 1 26 31.42 61.44 95.83 o 2 1 26 71.52 31.58 135.49 o -13 2 26 88.02 -56.31 222.18 o -12 2 26 1.74 49.95 162.83 o -11 2 26 69.10 35.69 119.10 o -10 2 26 39.29 207.06 105.50 o -9 2 26 20.36 -64.14 100.91 o -8 2 26 20.53 -25.37 99.74 o -7 2 26 33.39 -82.35 82.35 o -6 2 26 25.38 166.87 86.13 o -5 2 26 1.20 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