#------------------------------------------------------------------------------ #$Date: 2018-12-12 05:37:30 +0200 (Wed, 12 Dec 2018) $ #$Revision: 212550 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/14/2021414.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_2021414 _cell_angle_alpha 90.000 _cell_angle_beta 95.864 _cell_angle_gamma 90.000 _cell_length_a 8.2311 _cell_length_b 13.3220 _cell_length_c 22.7038 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7939 _cod_data_source_file hb7790Isup2.hkl _cod_data_source_block I _shelx_title ' exp_286_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 444.15 _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 26230.00 23803.42 151.62 o 4 0 0 1498.81 1292.26 19.98 o 6 0 0 8661.11 8504.85 80.08 o 8 0 0 57.62 73.36 9.41 o 10 0 0 623.67 538.15 49.51 o 1 1 0 18738.33 17491.01 60.11 o 3 1 0 142.31 349.04 18.90 o 5 1 0 13741.70 13490.25 77.49 o 7 1 0 4598.22 4840.71 58.10 o 9 1 0 519.19 550.48 12.27 o 0 2 0 7532.04 7260.88 58.88 o 2 2 0 290.32 1676.57 224.40 o 4 2 0 1149.75 926.92 19.20 o 6 2 0 1873.84 1861.37 17.63 o 8 2 0 1514.51 1695.37 25.51 o 10 2 0 396.75 318.93 17.22 o 1 3 0 21914.46 22182.26 413.96 o 3 3 0 12.37 661.86 144.69 o 5 3 0 4120.26 4082.01 34.42 o 7 3 0 110.28 107.71 6.79 o 9 3 0 1222.76 1307.61 28.88 o 0 4 0 12091.13 11235.74 54.01 o 2 4 0 5745.73 6163.93 129.31 o 4 4 0 4014.07 4145.25 42.04 o 6 4 0 2513.91 2919.31 90.41 o 8 4 0 1728.03 1798.06 40.25 o 1 5 0 1408.96 1117.33 13.75 o 3 5 0 3566.85 3463.48 37.41 o 5 5 0 122.66 136.74 39.93 o 7 5 0 21.90 31.93 5.35 o 9 5 0 59.86 59.35 4.43 o 0 6 0 248.82 208.84 8.05 o 2 6 0 4898.64 6067.63 139.71 o 4 6 0 43.95 76.30 5.06 o 6 6 0 71.43 194.00 45.42 o 8 6 0 131.38 158.82 9.21 o 1 7 0 299.72 314.65 6.76 o 3 7 0 7934.45 8514.68 203.00 o 5 7 0 11.94 103.89 43.00 o 7 7 0 756.06 779.67 17.29 o 9 7 0 438.78 362.54 15.64 o 0 8 0 0.81 12.43 4.14 o 2 8 0 4029.20 4330.01 79.53 o 4 8 0 507.23 519.59 10.00 o 6 8 0 346.22 393.12 26.35 o 8 8 0 289.83 291.57 10.55 o 1 9 0 278.03 288.02 8.28 o 3 9 0 18.90 29.05 2.93 o 5 9 0 29.45 34.19 4.73 o 7 9 0 625.48 755.28 40.49 o 0 10 0 1833.76 1845.23 44.90 o 2 10 0 986.36 1106.71 17.63 o 4 10 0 172.33 200.25 7.39 o 6 10 0 796.21 877.52 15.04 o 8 10 0 379.73 359.95 22.14 o 1 11 0 581.64 584.51 14.58 o 3 11 0 3312.87 3736.73 68.36 o 5 11 0 1778.58 1941.91 28.37 o 7 11 0 1887.05 2051.47 47.30 o 0 12 0 9870.80 10471.48 105.88 o 2 12 0 4597.90 4791.84 78.23 o 4 12 0 614.63 694.78 17.23 o 6 12 0 244.94 274.91 8.96 o 1 13 0 480.12 671.99 48.45 o 3 13 0 1579.51 1702.05 20.74 o 5 13 0 881.90 926.36 15.31 o 0 14 0 6187.05 6592.77 74.58 o 2 14 0 2307.64 2463.66 28.52 o 4 14 0 1597.75 1716.55 39.76 o 1 15 0 2067.13 2103.61 25.84 o 3 15 0 5368.59 5431.85 46.09 o 0 16 0 131.73 165.28 10.19 o 2 16 0 1296.70 1305.73 20.42 o -9 1 1 12.31 30.21 4.11 o -7 1 1 268.65 307.91 9.99 o -5 1 1 1469.33 2191.34 150.98 o -3 1 1 2323.72 2471.73 16.00 o -1 1 1 851.72 901.54 11.40 o 1 1 1 5112.36 4866.38 20.02 o 3 1 1 2794.64 2792.38 20.65 o 5 1 1 2585.53 2767.25 18.36 o 7 1 1 171.11 219.80 8.68 o 9 1 1 342.68 375.07 11.06 o -10 2 1 18.37 22.66 4.47 o -8 2 1 276.65 359.80 11.97 o -6 2 1 324.44 423.56 12.55 o -4 2 1 1181.39 1144.92 15.35 o -2 2 1 13507.43 13321.74 56.92 o 0 2 1 574.46 540.57 7.02 o 2 2 1 88641.77 89802.16 386.51 o 4 2 1 2163.97 2184.52 29.15 o 6 2 1 550.60 664.61 17.31 o 8 2 1 625.83 669.68 14.84 o 10 2 1 7.83 6.15 2.89 o -9 3 1 15.91 49.71 6.89 o -7 3 1 121.05 142.20 10.33 o -5 3 1 402.30 437.56 54.67 o -3 3 1 20946.64 20846.51 189.42 o -1 3 1 748.88 728.25 11.16 o 1 3 1 4099.67 6348.18 128.99 o 3 3 1 15005.05 14699.78 112.12 o 5 3 1 586.28 504.01 8.55 o 7 3 1 1343.07 1348.95 23.17 o 9 3 1 1849.72 1872.92 26.59 o -10 4 1 6.28 -2.59 2.59 o -8 4 1 121.26 167.67 8.14 o -6 4 1 677.08 915.36 67.41 o -4 4 1 301.53 593.88 31.81 o -2 4 1 3901.67 4615.95 90.03 o 0 4 1 15781.78 15464.35 77.12 o 2 4 1 5293.89 5161.90 105.62 o 4 4 1 23940.57 23891.62 145.96 o 6 4 1 2806.81 2832.69 30.61 o 8 4 1 498.77 595.32 13.47 o -9 5 1 804.61 814.82 21.03 o -7 5 1 938.10 909.02 15.07 o -5 5 1 242.90 196.83 8.89 o -3 5 1 8764.36 8985.25 72.81 o -1 5 1 14678.58 14806.67 86.86 o 1 5 1 1688.64 1429.85 24.96 o 3 5 1 2354.78 2274.81 26.94 o 5 5 1 7042.63 7192.33 60.14 o 7 5 1 600.95 616.55 12.17 o 9 5 1 4.60 10.12 2.41 o -8 6 1 1304.99 1448.81 35.20 o -6 6 1 1697.57 1665.29 19.71 o -4 6 1 3848.82 3842.95 32.35 o -2 6 1 15600.82 17149.82 248.32 o 0 6 1 7941.50 7397.47 36.41 o 2 6 1 4064.51 3933.04 125.12 o 4 6 1 7335.84 7099.22 61.82 o 6 6 1 1477.14 1609.16 39.14 o 8 6 1 1739.78 1786.62 36.43 o -9 7 1 455.53 451.98 26.58 o -7 7 1 538.93 666.18 23.45 o -5 7 1 2738.97 2881.69 34.36 o -3 7 1 1891.54 1799.85 40.81 o -1 7 1 3106.62 3029.49 29.89 o 1 7 1 2017.71 1727.27 15.78 o 3 7 1 3729.27 3830.80 133.91 o 5 7 1 3661.06 3792.64 41.62 o 7 7 1 669.81 740.67 22.52 o 9 7 1 679.99 724.69 18.89 o -8 8 1 684.33 657.83 20.37 o -6 8 1 3153.77 3217.66 30.16 o -4 8 1 2169.39 2183.88 21.28 o -2 8 1 611.64 633.08 24.36 o 0 8 1 4776.92 4392.77 40.21 o 2 8 1 5740.90 5528.27 119.06 o 4 8 1 985.33 963.36 13.37 o 6 8 1 978.65 1102.24 23.32 o 8 8 1 610.99 684.08 41.47 o -7 9 1 2606.17 2679.21 64.97 o -5 9 1 6011.10 6260.21 56.37 o -3 9 1 4192.15 4482.50 80.30 o -1 9 1 1350.53 1314.85 23.89 o 1 9 1 1084.82 1090.75 14.16 o 3 9 1 1608.73 1769.69 65.26 o 5 9 1 13.60 20.10 4.00 o 7 9 1 1047.61 1116.00 26.14 o -8 10 1 1285.36 1322.14 33.68 o -6 10 1 1285.05 1451.60 19.67 o -4 10 1 1640.61 1743.79 32.62 o -2 10 1 1432.75 1402.20 23.24 o 0 10 1 1184.15 1324.05 44.43 o 2 10 1 4866.32 4858.44 60.02 o 4 10 1 8.54 17.01 2.64 o 6 10 1 54.24 50.39 3.96 o 8 10 1 362.79 384.63 19.97 o -7 11 1 1271.03 1314.54 44.28 o -5 11 1 895.82 973.39 15.38 o -3 11 1 20.91 48.85 8.46 o -1 11 1 834.83 827.10 23.48 o 1 11 1 1137.19 1094.79 31.64 o 3 11 1 5.74 8.68 2.62 o 5 11 1 1137.59 1217.38 17.40 o 7 11 1 847.21 895.49 15.60 o -6 12 1 1512.84 1566.15 34.92 o -4 12 1 2.18 13.53 3.73 o -2 12 1 45.15 91.68 6.42 o 0 12 1 1855.75 2416.40 142.10 o 2 12 1 992.93 1044.37 17.06 o 4 12 1 56.57 73.94 4.17 o 6 12 1 554.48 606.58 11.41 o -5 13 1 38.44 56.87 4.57 o -3 13 1 280.26 313.72 9.17 o -1 13 1 1331.74 1682.48 126.42 o 1 13 1 2816.47 3019.67 33.15 o 3 13 1 3.57 10.21 2.72 o 5 13 1 383.46 395.53 14.43 o -4 14 1 22.46 41.32 3.77 o -2 14 1 404.17 500.48 12.80 o 0 14 1 16.68 2011.07 298.30 o 2 14 1 436.21 519.48 15.74 o 4 14 1 84.26 93.79 4.99 o -3 15 1 3094.30 3209.43 34.55 o -1 15 1 17.65 45.50 7.42 o 1 15 1 407.24 555.87 54.60 o 3 15 1 245.77 237.23 10.63 o -2 16 1 92.94 102.77 9.72 o 0 16 1 707.36 680.62 13.85 o 2 16 1 91.12 61.07 3.92 o -10 0 2 650.74 600.75 28.84 o -8 0 2 193.94 202.42 13.51 o -6 0 2 1464.31 1702.56 66.01 o -4 0 2 822.52 683.57 16.01 o -2 0 2 2453.01 2621.17 32.45 o 0 0 2 1531.77 1574.26 19.97 o 2 0 2 40.93 21.80 2.69 o 4 0 2 1786.27 1447.26 21.36 o 6 0 2 1491.53 1327.82 22.69 o 8 0 2 692.37 750.64 21.67 o 10 0 2 1223.88 1088.63 37.30 o -9 1 2 1081.14 1205.46 18.69 o -7 1 2 243.72 512.15 64.92 o -5 1 2 1250.56 2026.01 73.37 o -3 1 2 10321.73 9533.75 81.97 o -1 1 2 6963.36 6800.55 36.09 o 1 1 2 20676.42 19464.23 91.70 o 3 1 2 2000.88 1664.22 15.01 o 5 1 2 398.77 271.71 5.69 o 7 1 2 3993.65 4280.35 69.70 o 9 1 2 778.92 837.34 17.63 o -10 2 2 100.66 73.79 8.14 o -8 2 2 536.56 680.54 28.38 o -6 2 2 617.43 618.98 19.86 o -4 2 2 6231.68 5819.33 48.21 o -2 2 2 38.27 227.56 16.40 o 0 2 2 8070.41 7745.18 48.64 o 2 2 2 197269.47 194328.05 482.00 o 4 2 2 6706.98 6121.04 55.55 o 6 2 2 3138.69 3295.70 25.27 o 8 2 2 2559.48 2836.92 37.15 o 10 2 2 270.32 266.39 17.88 o -9 3 2 2.58 4.43 4.85 o -7 3 2 2682.54 2766.62 31.61 o -5 3 2 1736.53 1890.50 25.07 o -3 3 2 6672.76 11419.25 178.63 o 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64.99 5.12 o -9 7 2 3.28 4.40 4.00 o -7 7 2 219.49 248.13 14.28 o -5 7 2 55.55 98.30 9.69 o -3 7 2 5704.06 5878.04 61.04 o -1 7 2 1869.29 2151.77 61.19 o 1 7 2 72.79 53.38 3.26 o 3 7 2 603.66 736.94 24.36 o 5 7 2 1736.16 1686.25 23.30 o 7 7 2 1145.93 1172.78 21.74 o 9 7 2 238.39 234.24 10.59 o -8 8 2 3.40 15.52 8.87 o -6 8 2 7.81 145.03 53.51 o -4 8 2 379.26 441.27 11.20 o -2 8 2 1332.58 1379.94 24.69 o 0 8 2 3246.72 3508.11 42.08 o 2 8 2 204.88 196.23 6.32 o 4 8 2 0.72 6.01 2.20 o 6 8 2 793.67 856.03 24.48 o 8 8 2 824.50 884.85 24.05 o -7 9 2 2.90 105.41 44.39 o -5 9 2 259.90 364.34 10.16 o -3 9 2 318.94 424.91 17.44 o -1 9 2 5394.25 5480.54 103.97 o 1 9 2 1173.72 1182.40 13.74 o 3 9 2 113.48 139.12 5.02 o 5 9 2 1952.65 2083.64 23.66 o 7 9 2 526.56 591.86 25.97 o -8 10 2 1.45 12.16 10.35 o -6 10 2 278.06 324.27 10.82 o -4 10 2 163.62 196.37 12.43 o -2 10 2 657.45 685.04 14.20 o 0 10 2 3126.80 3288.37 61.63 o 2 10 2 2875.97 2958.22 29.84 o 4 10 2 3660.09 4069.72 120.58 o 6 10 2 128.54 144.69 7.15 o 8 10 2 226.28 217.82 8.51 o -7 11 2 40.77 65.74 8.88 o -5 11 2 1273.19 1458.43 18.87 o -3 11 2 571.56 692.16 22.91 o -1 11 2 339.91 366.83 27.39 o 1 11 2 40.97 62.88 11.16 o 3 11 2 565.69 664.48 19.62 o 5 11 2 627.24 718.74 16.80 o 7 11 2 139.20 163.49 8.07 o -6 12 2 2529.02 2547.75 45.72 o -4 12 2 982.02 1129.84 18.62 o -2 12 2 853.46 912.68 21.22 o 0 12 2 3635.03 3918.23 33.17 o 2 12 2 1116.75 1186.66 17.44 o 4 12 2 1161.19 1279.10 42.08 o 6 12 2 659.21 705.24 11.27 o -5 13 2 1390.55 1492.13 42.46 o -3 13 2 1684.78 1846.89 39.69 o -1 13 2 11817.52 12717.30 104.01 o 1 13 2 1967.05 2350.06 101.83 o 3 13 2 872.18 921.69 14.33 o 5 13 2 1476.88 1505.77 32.95 o -4 14 2 844.04 952.45 22.02 o -2 14 2 1435.97 1536.08 26.28 o 0 14 2 2782.76 2956.46 34.95 o 2 14 2 3495.22 3559.23 42.53 o 4 14 2 1813.94 2062.34 118.64 o -3 15 2 947.90 1565.63 232.21 o -1 15 2 3795.37 3823.13 64.25 o 1 15 2 24.82 54.37 12.09 o 3 15 2 128.67 114.02 6.28 o -2 16 2 3112.93 2857.20 71.66 o 0 16 2 283.77 284.22 8.81 o 2 16 2 857.64 708.34 11.69 o -9 1 3 144.74 200.27 8.41 o -7 1 3 554.44 855.99 31.90 o -5 1 3 4080.71 4222.41 52.75 o -3 1 3 1326.56 1483.70 19.85 o -1 1 3 36400.61 34294.24 409.52 o 1 1 3 178.43 179.58 5.23 o 3 1 3 1081.88 1085.29 11.26 o 5 1 3 613.52 600.12 8.51 o 7 1 3 130.39 144.81 5.97 o 9 1 3 0.48 2.37 2.72 o -10 2 3 142.50 120.47 14.04 o -8 2 3 145.43 200.09 13.08 o -6 2 3 39.36 90.02 5.93 o -4 2 3 86.55 88.24 4.96 o -2 2 3 658.36 528.54 13.53 o 0 2 3 7036.39 7125.19 34.25 o 2 2 3 16943.00 17748.49 91.35 o 4 2 3 6.94 6.85 1.50 o 6 2 3 2259.02 2337.73 19.76 o 8 2 3 254.65 273.16 10.42 o 10 2 3 138.98 120.14 11.29 o -9 3 3 704.34 734.35 17.44 o -7 3 3 899.98 1017.23 15.64 o -5 3 3 394.58 543.57 9.38 o -3 3 3 572.34 604.98 41.43 o -1 3 3 917.58 892.21 14.90 o 1 3 3 2699.86 3250.78 59.77 o 3 3 3 24.06 9.20 1.85 o 5 3 3 17.66 14.98 1.90 o 7 3 3 477.77 506.63 11.69 o 9 3 3 33.39 37.42 3.49 o -10 4 3 1202.32 944.99 22.86 o -8 4 3 304.33 371.90 12.38 o -6 4 3 1157.55 1358.76 19.43 o -4 4 3 14.25 50.42 2.57 o -2 4 3 438.45 384.42 6.63 o 0 4 3 274.50 233.34 5.77 o 2 4 3 142.09 102.61 3.60 o 4 4 3 15010.22 15136.34 95.17 o 6 4 3 1198.93 1202.14 17.16 o 8 4 3 2.58 6.78 2.66 o -9 5 3 823.44 845.59 15.97 o -7 5 3 2.67 59.75 10.70 o -5 5 3 4690.49 4796.96 34.81 o -3 5 3 1773.47 1792.73 24.20 o -1 5 3 3382.69 3201.26 17.75 o 1 5 3 84.93 68.65 2.94 o 3 5 3 2600.20 2947.46 34.24 o 5 5 3 2102.50 2006.45 19.68 o 7 5 3 44.56 36.54 4.56 o 9 5 3 586.60 634.95 22.02 o -8 6 3 411.55 401.44 10.96 o -6 6 3 24.72 104.61 22.42 o -4 6 3 1185.49 1157.43 19.93 o -2 6 3 830.24 1878.03 186.30 o 0 6 3 548.06 705.65 9.02 o 2 6 3 4837.12 4640.15 103.99 o 4 6 3 2393.22 2080.82 19.74 o 6 6 3 1093.84 1107.56 15.86 o 8 6 3 114.25 129.57 5.93 o -9 7 3 1004.23 784.74 19.16 o -7 7 3 1085.40 1207.21 21.66 o -5 7 3 3478.26 3543.64 61.58 o -3 7 3 4667.40 4442.10 58.89 o -1 7 3 7226.12 7312.73 48.29 o 1 7 3 1968.31 1821.01 17.77 o 3 7 3 186.74 193.81 5.34 o 5 7 3 1334.58 1410.64 19.58 o 7 7 3 269.85 304.17 9.25 o 9 7 3 145.32 149.32 8.01 o -8 8 3 1558.90 1505.04 44.84 o -6 8 3 931.72 1148.92 47.60 o -4 8 3 1582.33 1449.01 22.67 o -2 8 3 4195.04 4066.56 58.26 o 0 8 3 10213.10 10399.34 64.37 o 2 8 3 806.63 825.87 24.37 o 4 8 3 3710.10 3730.09 69.10 o 6 8 3 1450.07 1434.15 29.46 o 8 8 3 59.52 48.66 4.78 o -7 9 3 467.08 578.81 15.97 o -5 9 3 158.15 193.24 38.40 o -3 9 3 2053.91 2035.59 34.82 o -1 9 3 1231.43 1419.47 165.28 o 1 9 3 1738.30 1720.32 17.32 o 3 9 3 2536.80 2829.31 120.54 o 5 9 3 18.68 25.77 2.93 o 7 9 3 1732.65 1701.49 27.77 o -8 10 3 147.10 158.46 9.97 o -6 10 3 665.79 769.88 14.68 o -4 10 3 5348.61 5513.99 100.77 o -2 10 3 1886.20 1939.45 26.71 o 0 10 3 381.74 542.15 68.94 o 2 10 3 2710.83 2672.57 23.69 o 4 10 3 98.42 104.35 4.75 o 6 10 3 285.97 324.01 10.20 o 8 10 3 788.33 792.56 16.73 o -7 11 3 2.03 14.39 9.70 o -5 11 3 1129.00 1245.16 18.52 o -3 11 3 1229.13 1211.17 16.91 o -1 11 3 1317.32 1383.90 31.02 o 1 11 3 7416.08 7436.22 65.51 o 3 11 3 2816.71 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