#------------------------------------------------------------------------------ #$Date: 2020-01-17 07:18:20 +0200 (Fri, 17 Jan 2020) $ #$Revision: 246950 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021962.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_2021962 _cell_angle_alpha 90.000 _cell_angle_beta 95.989 _cell_angle_gamma 90.000 _cell_length_a 12.1880 _cell_length_b 15.6516 _cell_length_c 22.7466 _exptl_crystal_F_000 2024.00 _reflns_d_resolution_high 0.7987 _cod_data_source_file dg30021sup2.hkl _cod_data_source_block 1 _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 557.95 _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 121482.15 104496.05 1528.49 o 4 0 0 40011.85 40428.12 608.25 o 6 0 0 80772.78 81075.98 1209.63 o 8 0 0 1606.09 1518.79 72.96 o 10 0 0 14850.08 16193.25 449.15 o 12 0 0 2753.76 2433.29 235.50 o 14 0 0 31.54 16.59 65.74 o 3 1 0 13680.13 13895.80 154.05 o 5 1 0 215.41 173.15 16.78 o 7 1 0 35034.95 35682.25 393.75 o 9 1 0 6037.31 6303.53 147.93 o 11 1 0 4690.46 4681.29 128.77 o 13 1 0 5838.91 5843.55 132.21 o 15 1 0 153.75 177.17 61.88 o 0 2 0 3450.42 1979.81 178.99 o 2 2 0 858.51 1100.29 19.87 o 4 2 0 24051.50 25276.86 274.53 o 6 2 0 35.21 68.34 18.51 o 8 2 0 97.95 87.44 26.42 o 10 2 0 275.59 273.33 41.60 o 12 2 0 1044.86 811.04 59.05 o 14 2 0 418.57 547.29 57.90 o 1 3 0 12602.58 11404.45 160.11 o 3 3 0 27770.79 27480.14 277.10 o 5 3 0 2142.58 2236.04 47.14 o 7 3 0 15.38 208.25 23.64 o 9 3 0 6645.54 6182.22 117.29 o 11 3 0 4498.62 4410.98 114.98 o 13 3 0 5.79 131.24 49.01 o 0 4 0 102640.18 82706.62 2283.19 o 2 4 0 417.23 361.39 13.72 o 4 4 0 6551.90 5532.69 68.49 o 6 4 0 20594.96 20382.55 232.69 o 8 4 0 34.01 39.98 23.95 o 10 4 0 9939.27 10370.60 194.08 o 12 4 0 1274.06 1049.85 54.89 o 14 4 0 4073.84 4002.20 116.02 o 1 5 0 55713.43 52709.39 491.08 o 3 5 0 9214.96 8354.53 98.84 o 5 5 0 3368.30 3173.31 50.45 o 7 5 0 40587.07 40871.18 421.40 o 9 5 0 51.38 71.69 28.08 o 11 5 0 6445.77 6266.54 129.67 o 13 5 0 3982.72 3961.54 111.89 o 0 6 0 51177.36 50118.34 855.24 o 2 6 0 8156.35 8085.75 83.61 o 4 6 0 1613.81 1310.79 32.05 o 6 6 0 3254.62 3205.90 55.08 o 8 6 0 209.78 249.19 30.84 o 10 6 0 7026.98 7359.29 119.52 o 12 6 0 22.88 -5.10 40.77 o 14 6 0 473.15 462.95 65.78 o 1 7 0 3283.28 3902.13 44.96 o 3 7 0 11561.41 12043.57 129.15 o 5 7 0 4.51 50.61 14.70 o 7 7 0 2.01 82.05 26.42 o 9 7 0 118.70 216.01 31.33 o 11 7 0 927.09 840.38 63.40 o 13 7 0 933.32 1050.11 72.23 o 0 8 0 43.19 37.63 11.88 o 2 8 0 3936.21 4129.07 49.41 o 4 8 0 901.01 855.00 31.83 o 6 8 0 923.64 1028.59 38.57 o 8 8 0 3029.15 3035.86 72.49 o 10 8 0 2694.94 2742.93 79.98 o 12 8 0 1288.35 1171.16 79.24 o 1 9 0 10478.96 10504.81 119.57 o 3 9 0 26026.26 25202.23 244.12 o 5 9 0 1303.66 1468.84 56.30 o 7 9 0 8108.43 8020.45 105.84 o 9 9 0 1017.46 1084.86 51.68 o 11 9 0 1087.80 1048.60 57.62 o 13 9 0 3942.72 4123.18 114.23 o 0 10 0 7607.40 6773.92 103.90 o 2 10 0 2208.09 2254.01 37.42 o 4 10 0 22322.56 23785.96 245.25 o 6 10 0 17022.80 17814.15 228.81 o 8 10 0 1259.35 1267.65 50.43 o 10 10 0 2313.32 2578.00 90.33 o 12 10 0 639.28 679.81 61.16 o 1 11 0 1569.09 1450.95 34.77 o 3 11 0 11322.13 11244.76 161.85 o 5 11 0 1195.64 1289.28 30.01 o 7 11 0 1319.82 1007.46 46.94 o 9 11 0 774.97 614.17 41.85 o 11 11 0 858.02 775.38 48.80 o 0 12 0 512.03 574.73 34.16 o 2 12 0 135.91 175.40 23.48 o 4 12 0 537.26 552.38 39.31 o 6 12 0 4828.47 4655.66 80.55 o 8 12 0 150.35 144.24 26.63 o 10 12 0 151.40 196.40 41.76 o 1 13 0 377.91 431.66 20.84 o 3 13 0 825.84 763.41 77.47 o 5 13 0 1.06 8.86 33.62 o 7 13 0 2480.90 2727.77 78.09 o 9 13 0 201.40 244.39 34.23 o 11 13 0 994.32 914.00 49.98 o 0 14 0 295.27 219.24 23.34 o 2 14 0 327.64 283.86 42.22 o 4 14 0 11643.41 11856.27 218.27 o 6 14 0 4118.28 4134.92 112.84 o 8 14 0 1871.71 1650.40 89.63 o 10 14 0 1515.61 1374.43 57.96 o 1 15 0 4305.42 4234.83 110.69 o 3 15 0 8893.32 8919.47 155.33 o 5 15 0 1068.41 977.13 93.37 o 7 15 0 2567.68 2565.00 97.90 o 9 15 0 263.96 245.47 37.65 o 0 16 0 1093.16 1036.44 48.60 o 2 16 0 0.93 4.18 32.06 o 4 16 0 3384.76 3480.41 98.40 o 6 16 0 144.03 196.38 71.62 o 8 16 0 83.38 99.43 67.86 o 1 17 0 525.78 509.05 63.69 o 3 17 0 59.15 67.18 39.24 o 5 17 0 362.45 308.76 50.72 o 7 17 0 191.97 187.54 71.45 o 2 18 0 135.57 132.15 30.78 o 4 18 0 1995.82 1792.53 126.75 o 6 18 0 897.74 992.58 180.71 o 3 19 0 3188.17 2803.80 114.08 o -15 1 1 1242.88 1255.30 104.91 o -13 1 1 1248.88 1554.97 101.09 o -11 1 1 46.45 97.74 49.48 o -9 1 1 10131.41 10430.56 158.68 o -7 1 1 29488.53 31443.04 349.53 o -5 1 1 12285.32 12587.67 148.02 o -3 1 1 42024.47 38502.80 434.27 o -1 1 1 3738.02 2642.64 103.45 o 1 1 1 39774.16 26857.96 727.84 o 3 1 1 1732.85 1632.59 30.07 o 5 1 1 5664.16 5755.54 79.04 o 7 1 1 11489.89 12580.47 159.12 o 9 1 1 10.29 51.22 32.55 o 11 1 1 816.75 811.79 53.16 o 13 1 1 35.82 58.43 44.47 o 15 1 1 308.81 231.86 59.46 o -14 2 1 2606.24 2411.78 93.81 o -12 2 1 2270.58 2309.74 103.42 o -10 2 1 5008.10 5180.15 112.88 o -8 2 1 467.96 436.94 32.40 o -6 2 1 57897.24 57776.40 616.09 o -4 2 1 2408.19 2500.92 41.44 o -2 2 1 4492.49 4448.17 57.59 o 0 2 1 43272.96 35387.22 1147.85 o 2 2 1 8668.65 10154.51 112.49 o 4 2 1 10381.86 9408.18 112.13 o 6 2 1 5216.52 5408.65 80.15 o 8 2 1 18903.28 18695.40 223.83 o 10 2 1 9588.69 8996.58 134.66 o 12 2 1 630.68 362.74 46.55 o 14 2 1 3618.05 3817.42 112.83 o -15 3 1 441.71 540.04 71.87 o -13 3 1 6280.34 6060.73 120.42 o -11 3 1 657.28 613.48 56.86 o -9 3 1 4924.03 5135.42 104.96 o -7 3 1 41915.05 44541.41 484.24 o -5 3 1 94.59 34.36 14.20 o -3 3 1 9018.98 9058.12 104.30 o -1 3 1 11647.56 10916.91 151.08 o 1 3 1 72160.77 63870.48 624.66 o 3 3 1 30115.48 31712.70 318.34 o 5 3 1 18704.42 18846.28 200.56 o 7 3 1 14941.37 14974.29 181.66 o 9 3 1 246.16 249.36 30.76 o 11 3 1 14759.23 15015.11 214.35 o 13 3 1 9191.18 9218.53 153.79 o -14 4 1 64.26 59.13 58.63 o -12 4 1 592.89 615.83 51.03 o -10 4 1 5690.02 5535.23 103.60 o -8 4 1 2057.70 2313.54 77.96 o -6 4 1 4711.85 4476.80 70.31 o -4 4 1 1750.18 2087.13 37.33 o -2 4 1 90866.52 83027.80 875.63 o 0 4 1 18990.79 18396.48 184.06 o 2 4 1 13574.02 14883.18 153.51 o 4 4 1 25062.21 26408.27 270.78 o 6 4 1 1406.49 1432.94 37.95 o 8 4 1 6400.03 6605.73 107.69 o 10 4 1 2620.60 3074.76 75.45 o 12 4 1 982.34 870.95 53.99 o 14 4 1 1138.82 1047.87 66.12 o -13 5 1 13.12 129.99 51.39 o -11 5 1 0.04 16.08 38.62 o -9 5 1 1418.73 1320.01 79.27 o -7 5 1 503.63 412.44 24.80 o -5 5 1 3222.13 3204.93 49.77 o -3 5 1 18357.64 19414.70 212.96 o -1 5 1 45801.55 45273.18 548.84 o 1 5 1 31787.10 32450.35 342.44 o 3 5 1 17770.30 19893.79 232.53 o 5 5 1 2722.23 3287.69 51.87 o 7 5 1 572.99 746.24 38.48 o 9 5 1 3662.77 3622.84 83.64 o 11 5 1 2606.42 2809.30 103.05 o 13 5 1 0.93 11.55 50.77 o -14 6 1 845.75 934.77 87.99 o -12 6 1 13.95 27.83 40.38 o -10 6 1 1964.05 2074.29 67.45 o -8 6 1 1223.98 1290.84 53.77 o -6 6 1 9152.83 8700.99 106.83 o -4 6 1 1210.11 892.59 27.83 o -2 6 1 1217.13 1074.65 22.56 o 0 6 1 27794.80 26371.28 263.96 o 2 6 1 52389.16 54207.43 536.56 o 4 6 1 6571.28 6035.46 74.77 o 6 6 1 251.72 189.29 19.70 o 8 6 1 17572.35 17055.22 228.67 o 10 6 1 2157.10 2080.68 70.21 o 12 6 1 1707.03 1462.41 90.27 o 14 6 1 1124.53 1013.10 68.23 o -13 7 1 3225.01 3224.82 102.37 o -11 7 1 70.95 71.45 39.82 o -9 7 1 3270.16 3334.63 74.93 o -7 7 1 5941.84 6282.71 92.94 o -5 7 1 39616.33 40392.97 435.52 o -3 7 1 45929.95 46578.90 462.82 o -1 7 1 373.34 541.79 15.63 o 1 7 1 85539.57 80036.15 832.16 o 3 7 1 16387.88 16471.04 174.93 o 5 7 1 14144.22 13735.39 153.01 o 7 7 1 39618.75 39500.93 509.09 o 9 7 1 5545.30 5609.99 97.96 o 11 7 1 3584.78 3558.66 99.18 o 13 7 1 5151.11 5403.76 131.11 o -12 8 1 4249.99 4368.43 102.10 o -10 8 1 6213.62 5858.51 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1 5587.72 5557.42 63.77 o 4 10 1 3222.26 3524.23 53.84 o 6 10 1 1018.22 1277.74 43.30 o 8 10 1 2777.16 2882.82 69.13 o 10 10 1 2349.10 2538.84 102.80 o 12 10 1 11.44 87.83 52.52 o -11 11 1 1.77 -39.06 39.06 o -9 11 1 3068.16 3231.95 87.57 o -7 11 1 64.31 107.86 24.10 o -5 11 1 6333.62 6120.36 92.10 o -3 11 1 5906.80 5942.80 111.09 o -1 11 1 4831.75 4822.62 80.62 o 1 11 1 25303.11 25837.75 263.25 o 3 11 1 2515.37 2356.57 43.05 o 5 11 1 282.10 236.65 17.49 o 7 11 1 2253.11 2017.62 58.05 o 9 11 1 369.12 288.35 35.65 o 11 11 1 1585.06 1389.31 72.38 o -12 12 1 2360.83 2456.25 93.24 o -10 12 1 4735.82 4809.10 107.15 o -8 12 1 99.77 62.62 26.23 o -6 12 1 5028.03 4985.39 81.04 o -4 12 1 2957.63 3250.76 76.61 o -2 12 1 5231.22 5150.11 97.13 o 0 12 1 7222.91 7236.84 79.01 o 2 12 1 5751.78 5727.68 89.88 o 4 12 1 4889.26 5037.47 83.60 o 6 12 1 681.16 589.51 27.48 o 8 12 1 998.92 1107.55 50.71 o 10 12 1 792.02 839.26 46.49 o -11 13 1 1228.36 1049.45 58.50 o -9 13 1 1057.16 1079.96 64.10 o -7 13 1 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12.21 47.31 40.25 o -2 16 1 2570.54 2646.87 85.11 o 0 16 1 3693.14 4277.35 377.92 o 2 16 1 6163.33 6196.31 113.57 o 4 16 1 9485.62 9523.25 186.17 o 6 16 1 2299.44 2565.70 102.84 o 8 16 1 4248.38 4325.74 140.28 o -7 17 1 1570.07 1540.23 100.43 o -5 17 1 263.59 226.86 50.72 o -3 17 1 7360.25 7221.62 171.62 o -1 17 1 42.79 -25.57 25.57 o 1 17 1 6728.25 6827.24 175.80 o 3 17 1 2847.05 2869.64 115.56 o 5 17 1 894.23 769.80 57.26 o 7 17 1 1382.54 1296.71 117.94 o -6 18 1 116.04 49.76 154.52 o -4 18 1 369.87 222.91 54.03 o -2 18 1 1970.24 1850.34 71.95 o 0 18 1 52.79 62.85 138.80 o 2 18 1 349.56 468.81 47.93 o 4 18 1 580.03 433.33 69.52 o -3 19 1 125.57 124.56 51.02 o -1 19 1 13.43 19.64 60.24 o 3 19 1 594.78 692.38 47.85 o -14 0 2 935.01 805.36 94.06 o -12 0 2 3250.67 3436.50 154.12 o -10 0 2 695.46 820.90 70.78 o -8 0 2 6554.59 5835.35 131.58 o -6 0 2 51577.35 51257.18 776.19 o -4 0 2 4227.77 3688.35 75.60 o -2 0 2 159353.61 126001.41 1842.11 o 2 0 2 183599.03 154157.38 2252.95 o 4 0 2 21395.93 20804.27 324.75 o 6 0 2 17214.86 19186.38 312.64 o 8 0 2 9738.66 9922.76 319.29 o 10 0 2 992.28 963.99 92.37 o 12 0 2 2680.76 2892.77 133.42 o 14 0 2 3664.02 3711.73 159.56 o -15 1 2 321.64 310.20 73.70 o -13 1 2 10812.45 11176.30 192.76 o -11 1 2 922.46 701.01 60.98 o -9 1 2 6356.25 6902.12 177.17 o -7 1 2 1187.55 962.67 40.41 o -5 1 2 4803.85 4378.99 64.32 o -3 1 2 89.64 78.83 10.41 o -1 1 2 8122.64 7183.78 190.66 o 1 1 2 127778.30 110388.78 1316.70 o 3 1 2 14.63 13.36 9.04 o 5 1 2 38267.18 38330.04 413.20 o 7 1 2 11944.66 11621.36 147.79 o 9 1 2 11.44 86.12 33.58 o 11 1 2 16814.96 16406.62 230.14 o 13 1 2 122.36 63.63 47.52 o 15 1 2 1096.26 779.21 144.30 o -14 2 2 438.50 355.41 66.87 o -12 2 2 1658.57 1708.00 133.06 o -10 2 2 4798.47 4711.84 107.59 o -8 2 2 70.73 84.10 31.79 o -6 2 2 10489.92 11579.89 142.08 o -4 2 2 705.53 708.82 23.79 o -2 2 2 77357.31 71606.68 795.28 o 0 2 2 11865.67 11607.88 132.48 o 2 2 2 14301.45 14398.89 140.54 o 4 2 2 5.79 31.47 11.92 o 6 2 2 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