#------------------------------------------------------------------------------ #$Date: 2022-07-07 01:25:31 +0300 (Thu, 07 Jul 2022) $ #$Revision: 276707 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022641.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_2022641 _cell_angle_alpha 90.000 _cell_angle_beta 102.769 _cell_angle_gamma 90.000 _cell_length_a 10.4902 _cell_length_b 16.7227 _cell_length_c 12.6827 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file qf3037shelx_2sup5.hkl _cod_data_source_block shelx_2 _shelx_title ' SIR2014 run in space group C 1 2/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 473.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 2 0 0 88890.83 80696.51 469.85 o 4 0 0 25833.65 25911.94 216.83 o 6 0 0 28690.14 24348.82 2491.92 o 8 0 0 5665.50 5565.53 178.97 o 10 0 0 10468.00 11043.48 122.02 o 12 0 0 1937.67 2293.36 116.96 o 1 1 0 42253.79 45856.66 3277.03 o 3 1 0 6225.49 7013.73 195.10 o 5 1 0 15957.98 15677.67 334.88 o 7 1 0 8723.21 8873.81 217.93 o 9 1 0 636.72 668.60 55.50 o 11 1 0 1151.36 1197.56 64.13 o 0 2 0 1376.25 1943.02 138.36 o 2 2 0 3492.00 3792.93 116.51 o 4 2 0 7561.51 7976.44 266.70 o 6 2 0 7563.08 8065.50 203.13 o 8 2 0 1856.18 2086.06 81.56 o 10 2 0 1501.28 1643.97 61.35 o 12 2 0 198.31 295.93 69.82 o 1 3 0 85999.49 92726.13 2080.59 o 3 3 0 14086.28 14436.48 849.31 o 5 3 0 44892.07 44926.03 1590.56 o 7 3 0 9373.17 9259.28 275.05 o 9 3 0 16564.08 17021.56 675.02 o 11 3 0 7903.16 8201.11 148.12 o 0 4 0 78641.66 84166.20 2181.06 o 2 4 0 39694.36 40873.27 1100.82 o 4 4 0 23686.87 23386.48 866.79 o 6 4 0 16563.68 15997.05 517.30 o 8 4 0 11744.50 11119.29 196.35 o 10 4 0 5318.49 5201.91 169.13 o 1 5 0 16741.46 18289.29 174.76 o 3 5 0 25.28 230.45 63.40 o 5 5 0 1905.15 2027.58 62.57 o 7 5 0 422.34 313.66 64.78 o 9 5 0 2.93 1.18 70.95 o 11 5 0 43.32 149.22 74.12 o 0 6 0 123193.42 124708.73 898.67 o 2 6 0 22704.95 23788.87 359.77 o 4 6 0 13915.42 13601.31 722.83 o 6 6 0 22361.06 21918.75 904.75 o 8 6 0 5766.92 5970.44 191.11 o 10 6 0 4276.27 4433.60 76.40 o 1 7 0 53530.23 54466.39 568.44 o 3 7 0 27983.49 26368.52 515.64 o 5 7 0 12183.74 11950.04 506.11 o 7 7 0 10774.00 10349.24 294.74 o 9 7 0 8860.87 8812.38 189.81 o 11 7 0 2551.38 2542.06 69.65 o 0 8 0 36.60 151.17 93.72 o 2 8 0 3719.85 3526.45 67.19 o 4 8 0 305.31 561.39 58.82 o 6 8 0 13.53 54.39 64.52 o 8 8 0 2193.80 2076.80 109.58 o 10 8 0 21.89 54.93 71.70 o 1 9 0 17108.09 16445.09 159.71 o 3 9 0 9690.82 9599.53 185.09 o 5 9 0 16812.41 16541.95 661.79 o 7 9 0 3205.70 3225.84 69.12 o 9 9 0 4055.51 4085.35 92.85 o 0 10 0 18239.82 18687.78 211.15 o 2 10 0 32816.03 31962.01 602.13 o 4 10 0 15490.50 15221.20 147.66 o 6 10 0 10888.00 10609.54 348.88 o 8 10 0 9723.09 9555.72 332.23 o 10 10 0 1962.40 1836.74 77.88 o 1 11 0 5848.79 5856.78 74.02 o 3 11 0 9697.52 9949.94 152.62 o 5 11 0 95.19 148.01 53.91 o 7 11 0 1481.25 1795.17 66.01 o 9 11 0 1862.81 1988.73 108.63 o 0 12 0 15818.96 15604.90 699.45 o 2 12 0 1732.56 1516.68 61.28 o 4 12 0 4200.90 3918.54 94.26 o 6 12 0 3425.34 3240.99 68.17 o 8 12 0 738.32 801.53 57.91 o 1 13 0 9856.46 9704.75 92.30 o 3 13 0 12262.73 11796.62 103.88 o 5 13 0 5599.65 5770.62 255.70 o 7 13 0 6148.44 6103.00 102.56 o 9 13 0 2601.35 2322.64 66.40 o 0 14 0 5326.40 5356.83 83.06 o 2 14 0 9064.91 9113.93 208.79 o 4 14 0 1781.02 1931.53 64.18 o 6 14 0 1167.94 1179.88 60.03 o 8 14 0 2402.77 2508.96 92.58 o 1 15 0 22.94 88.84 48.34 o 3 15 0 274.17 360.50 58.94 o 5 15 0 1232.38 1195.72 148.65 o 7 15 0 423.63 357.85 63.63 o 0 16 0 8558.95 8630.10 118.30 o 2 16 0 5636.52 5661.71 140.00 o 4 16 0 3935.29 3951.11 80.45 o 6 16 0 3016.51 3061.52 108.92 o 1 17 0 1874.33 2000.08 68.34 o 3 17 0 3205.90 3194.46 65.22 o 5 17 0 739.56 760.31 59.11 o 0 18 0 576.51 457.73 100.94 o 2 18 0 69.45 138.01 56.99 o 4 18 0 49.87 -7.05 69.09 o 1 19 0 1769.92 1785.85 59.71 o 3 19 0 2713.09 2658.75 147.89 o -11 1 1 5118.88 5093.44 120.67 o -9 1 1 3459.17 3391.35 67.74 o -7 1 1 15302.51 13790.70 282.77 o -5 1 1 56570.50 51511.08 854.66 o -3 1 1 12739.02 11936.88 193.64 o -1 1 1 55293.72 58786.50 2864.84 o 1 1 1 80533.51 83187.41 4503.45 o 3 1 1 36712.64 34579.73 820.31 o 5 1 1 40643.68 38215.35 446.08 o 7 1 1 9824.24 9167.23 85.92 o 9 1 1 12018.22 11638.81 119.51 o 11 1 1 3181.33 3134.51 71.53 o -12 2 1 2972.87 3201.90 104.73 o -10 2 1 11079.44 11166.83 227.50 o -8 2 1 13080.26 12663.50 282.53 o -6 2 1 76893.88 70353.34 1001.96 o -4 2 1 35620.55 34932.71 1480.89 o -2 2 1 25638.98 27240.06 1425.20 o 0 2 1 42610.77 49434.28 995.92 o 2 2 1 8645.41 8696.61 657.57 o 4 2 1 63228.95 61182.27 1719.11 o 6 2 1 20819.71 19518.54 562.18 o 8 2 1 8896.56 8795.07 87.63 o 10 2 1 3601.50 3566.68 105.61 o -11 3 1 336.36 406.81 75.43 o -9 3 1 547.40 586.30 72.03 o -7 3 1 40.04 83.74 77.22 o -5 3 1 1121.54 1356.85 99.50 o -3 3 1 12281.49 13635.36 847.69 o -1 3 1 1518.78 1919.21 104.01 o 1 3 1 60446.88 64289.38 1231.39 o 3 3 1 821.98 889.85 71.58 o 5 3 1 175.19 271.73 60.13 o 7 3 1 2923.12 3018.82 83.64 o 9 3 1 797.22 1021.91 70.04 o 11 3 1 892.53 935.72 72.39 o -12 4 1 952.83 1042.28 72.35 o -10 4 1 2533.08 2438.68 69.03 o -8 4 1 4935.66 4621.96 168.16 o -6 4 1 17419.27 15464.95 487.36 o -4 4 1 13785.11 13337.74 567.50 o -2 4 1 45567.77 45863.29 1070.66 o 0 4 1 81727.78 83890.14 533.18 o 2 4 1 4668.88 5120.03 355.31 o 4 4 1 32019.56 32099.11 1180.11 o 6 4 1 9049.21 8113.85 423.95 o 8 4 1 2231.82 2150.14 94.89 o 10 4 1 6629.21 6415.60 103.00 o -11 5 1 3845.12 3774.14 88.80 o -9 5 1 4469.01 4563.30 76.93 o -7 5 1 21388.36 20660.33 392.77 o -5 5 1 49690.34 49279.18 2474.22 o -3 5 1 27030.68 27627.02 941.81 o -1 5 1 80111.67 82821.02 992.92 o 1 5 1 44496.66 46577.61 710.01 o 3 5 1 77617.16 79715.08 3099.15 o 5 5 1 42640.32 42539.89 1447.86 o 7 5 1 11594.63 11299.33 293.14 o 9 5 1 10330.87 10215.69 396.14 o 11 5 1 1899.02 1950.04 67.86 o -10 6 1 1313.50 1304.93 62.13 o -8 6 1 5175.19 5381.47 70.11 o -6 6 1 2304.11 2403.19 207.95 o -4 6 1 18353.35 20154.56 835.91 o -2 6 1 16116.35 18283.04 387.18 o 0 6 1 10950.82 11963.84 139.72 o 2 6 1 27930.79 28923.82 424.83 o 4 6 1 5482.38 6345.85 227.64 o 6 6 1 4903.32 5298.28 254.96 o 8 6 1 1238.16 1460.77 61.37 o 10 6 1 392.46 395.61 59.70 o -11 7 1 1532.10 1417.25 66.61 o -9 7 1 978.29 944.37 63.53 o -7 7 1 4683.51 4235.14 120.07 o -5 7 1 10999.75 10935.35 440.19 o -3 7 1 2965.17 3847.47 74.42 o -1 7 1 14391.16 14753.43 174.31 o 1 7 1 8594.95 9582.57 88.76 o 3 7 1 6577.24 6613.37 262.70 o 5 7 1 6959.93 6184.50 331.16 o 7 7 1 221.90 294.70 55.84 o 9 7 1 2258.08 2374.43 67.04 o 11 7 1 335.21 332.52 57.47 o -10 8 1 3370.69 3487.13 166.39 o -8 8 1 7693.58 7835.62 81.03 o -6 8 1 19475.48 19206.08 729.28 o -4 8 1 22165.86 22366.42 644.56 o -2 8 1 56621.78 57565.83 462.52 o 0 8 1 67552.44 69149.90 1045.80 o 2 8 1 28107.65 27916.51 310.95 o 4 8 1 23981.76 25167.63 553.47 o 6 8 1 10194.62 10165.16 401.40 o 8 8 1 7762.45 7324.86 514.24 o 10 8 1 4416.78 4315.21 209.41 o -11 9 1 663.18 695.29 92.84 o -9 9 1 3203.69 3459.61 142.20 o -7 9 1 5573.15 5485.29 196.48 o -5 9 1 8851.92 9459.20 311.78 o -3 9 1 8492.90 8364.53 83.53 o -1 9 1 6334.01 7204.84 81.76 o 1 9 1 29786.89 30567.81 468.23 o 3 9 1 27155.42 28391.37 320.00 o 5 9 1 3399.03 3461.14 122.57 o 7 9 1 5803.56 5912.62 112.66 o 9 9 1 1046.25 1045.79 61.02 o -10 10 1 1129.20 1014.03 66.96 o -8 10 1 278.57 267.23 63.53 o -6 10 1 2700.42 2541.41 59.68 o -4 10 1 63.53 215.58 57.88 o -2 10 1 44.95 62.51 49.57 o 0 10 1 2738.68 2838.99 63.99 o 2 10 1 837.61 857.54 60.92 o 4 10 1 1569.45 1518.39 97.37 o 6 10 1 89.82 219.52 83.94 o 8 10 1 13.70 7.58 55.89 o 10 10 1 532.45 488.78 81.25 o -9 11 1 2790.75 2973.24 61.33 o -7 11 1 6819.17 6913.42 265.82 o -5 11 1 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97.48 o 2 14 1 9126.90 8930.57 226.52 o 4 14 1 3403.67 3593.89 108.63 o 6 14 1 1398.00 1392.86 60.25 o 8 14 1 1912.81 1991.40 73.91 o -7 15 1 1946.68 2055.97 74.38 o -5 15 1 4155.23 3996.66 91.58 o -3 15 1 7691.57 7181.38 243.30 o -1 15 1 3837.05 3880.80 60.95 o 1 15 1 27593.34 27533.16 510.66 o 3 15 1 8293.04 7935.26 88.85 o 5 15 1 2076.82 2075.27 80.09 o 7 15 1 4433.56 4415.70 103.46 o -6 16 1 508.45 440.26 52.59 o -4 16 1 478.57 435.71 66.68 o -2 16 1 548.78 548.51 46.32 o 0 16 1 387.31 404.80 53.32 o 2 16 1 1882.57 1915.89 59.54 o 4 16 1 328.66 361.25 63.38 o 6 16 1 385.79 331.26 62.14 o -5 17 1 905.94 1028.96 88.61 o -3 17 1 1683.32 1725.13 57.65 o -1 17 1 1276.98 1333.82 54.72 o 1 17 1 1065.02 1127.76 60.68 o 3 17 1 1707.06 1779.49 134.81 o 5 17 1 505.33 644.34 84.50 o -4 18 1 3512.20 3266.55 198.85 o -2 18 1 3051.60 2883.65 101.45 o 0 18 1 2249.62 2192.60 62.75 o 2 18 1 3726.35 3509.45 115.13 o 4 18 1 1207.87 1182.39 64.19 o -3 19 1 1206.56 1331.85 93.68 o -1 19 1 291.18 240.97 53.18 o 1 19 1 1004.54 914.54 57.39 o 3 19 1 672.93 582.58 68.25 o -12 0 2 4915.66 4957.73 151.85 o -10 0 2 5250.01 5336.56 118.71 o -8 0 2 5625.05 5476.09 263.39 o -6 0 2 23408.36 21759.45 178.26 o -4 0 2 23540.26 24357.39 528.03 o -2 0 2 80008.04 69350.11 561.07 o 0 0 2 47988.95 56599.32 785.34 o 2 0 2 224654.62 189761.53 1184.69 o 4 0 2 71958.12 71230.61 1107.91 o 6 0 2 7136.78 7357.33 146.40 o 8 0 2 14908.43 15077.97 322.99 o 10 0 2 6714.13 7017.87 131.82 o -11 1 2 2982.67 2963.59 138.86 o -9 1 2 4090.67 4138.87 90.59 o -7 1 2 6413.63 6108.70 91.50 o -5 1 2 26469.14 26807.35 424.75 o -3 1 2 4094.32 3941.66 96.51 o -1 1 2 52347.20 54689.47 2008.61 o 1 1 2 81014.62 80694.84 4387.28 o 3 1 2 61540.84 60583.55 1072.04 o 5 1 2 12406.64 12855.70 162.11 o 7 1 2 1647.37 1701.40 84.97 o 9 1 2 3309.05 3423.39 88.43 o 11 1 2 47.53 137.15 69.99 o -12 2 2 698.62 816.76 69.64 o -10 2 2 1390.22 1472.25 88.61 o -8 2 2 2811.79 2708.16 65.53 o -6 2 2 13250.35 14101.86 301.08 o -4 2 2 888.88 1178.26 76.07 o -2 2 2 25674.42 27253.22 1285.32 o 0 2 2 14109.46 15643.22 181.66 o 2 2 2 12839.81 15168.01 823.23 o 4 2 2 17462.82 17143.96 434.21 o 6 2 2 405.47 547.38 106.97 o 8 2 2 1188.31 1316.70 66.78 o 10 2 2 1645.17 1783.14 62.64 o -11 3 2 3635.17 3418.97 286.33 o -9 3 2 9300.68 9079.23 200.04 o -7 3 2 54908.62 51582.89 1756.25 o -5 3 2 41162.41 41394.81 1418.72 o -3 3 2 34090.22 34892.89 1571.76 o -1 3 2 132189.23 128612.13 2227.37 o 1 3 2 57107.82 61282.46 2182.10 o 3 3 2 61785.41 62818.37 3218.33 o 5 3 2 24406.93 23703.15 1020.30 o 7 3 2 6360.53 6592.50 231.99 o 9 3 2 8818.31 8881.14 153.03 o 11 3 2 2608.72 2747.69 73.56 o -12 4 2 1283.25 1271.36 164.42 o -10 4 2 4176.69 4509.61 156.21 o -8 4 2 7293.10 7036.25 250.79 o -6 4 2 21704.73 20669.06 671.99 o -4 4 2 27075.51 27730.09 1155.11 o -2 4 2 43911.63 45386.72 855.60 o 0 4 2 15989.04 16665.07 281.48 o 2 4 2 9089.72 9384.52 386.87 o 4 4 2 20641.90 20823.96 1085.14 o 6 4 2 9517.48 9205.71 361.51 o 8 4 2 8842.58 8618.44 106.86 o 10 4 2 5082.76 4725.37 90.59 o -11 5 2 852.11 1048.61 66.33 o -9 5 2 3098.51 3340.42 66.97 o -7 5 2 140.76 267.12 67.64 o -5 5 2 31.53 138.90 69.48 o -3 5 2 101.63 237.05 61.18 o -1 5 2 32428.34 33831.02 194.14 o 1 5 2 898.16 985.05 65.23 o 3 5 2 872.48 872.58 66.83 o 5 5 2 123.58 259.95 72.74 o 7 5 2 15.28 -20.34 55.85 o 9 5 2 1000.05 1090.56 58.96 o 11 5 2 4.71 16.58 63.23 o -10 6 2 6535.53 6557.92 158.25 o -8 6 2 10527.36 10288.90 346.45 o -6 6 2 31633.94 31716.52 1174.49 o -4 6 2 13357.50 14727.66 853.28 o -2 6 2 10275.28 9699.05 147.88 o 0 6 2 29362.36 29593.07 189.82 o 2 6 2 44231.02 43666.63 1458.20 o 4 6 2 62912.91 62247.60 2913.45 o 6 6 2 4399.50 4217.34 197.78 o 8 6 2 4661.99 4600.42 174.12 o 10 6 2 3076.70 3364.21 99.91 o -11 7 2 4129.70 4075.07 82.96 o -9 7 2 4274.32 4267.51 65.90 o -7 7 2 14932.31 13919.26 556.19 o -5 7 2 29130.19 28268.84 991.51 o -3 7 2 20513.60 19335.29 291.76 o -1 7 2 33972.66 34558.77 638.91 o 1 7 2 44088.70 45053.80 216.47 o 3 7 2 26234.74 25817.74 783.04 o 5 7 2 11066.41 11204.33 464.54 o 7 7 2 9855.21 9401.63 356.35 o 9 7 2 4925.50 4944.96 102.11 o -10 8 2 628.61 645.67 57.39 o -8 8 2 1720.72 1747.10 138.18 o -6 8 2 91.30 58.00 63.83 o -4 8 2 3208.47 2998.39 71.68 o -2 8 2 6242.71 7228.93 104.42 o 0 8 2 260.86 294.62 57.56 o 2 8 2 10644.03 10944.74 232.21 o 4 8 2 83.92 234.16 64.01 o 6 8 2 1123.65 1083.05 72.41 o 8 8 2 21.46 60.49 69.63 o 10 8 2 21.56 62.78 60.32 o -11 9 2 1001.22 929.70 59.28 o -9 9 2 1117.30 1186.95 84.61 o -7 9 2 10084.86 9587.56 186.86 o -5 9 2 11943.64 11882.92 302.15 o -3 9 2 13179.12 12836.93 182.01 o -1 9 2 31395.01 32080.90 624.77 o 1 9 2 8574.11 8326.71 83.42 o 3 9 2 14969.36 15260.14 345.00 o 5 9 2 8502.49 8405.25 222.29 o 7 9 2 3083.09 3104.77 87.75 o 9 9 2 2554.93 2545.49 92.85 o -10 10 2 4215.24 4211.58 121.09 o -8 10 2 7954.39 7908.88 262.23 o -6 10 2 15274.13 15075.09 201.29 o -4 10 2 24058.47 23871.87 690.19 o -2 10 2 12368.59 11770.56 217.54 o 0 10 2 20917.65 21274.77 340.59 o 2 10 2 22389.90 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