#------------------------------------------------------------------------------ #$Date: 2022-04-23 04:46:55 +0300 (Sat, 23 Apr 2022) $ #$Revision: 274652 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244072.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_2244072 _cell_angle_alpha 90.000 _cell_angle_beta 92.154 _cell_angle_gamma 90.000 _cell_length_a 9.6519 _cell_length_b 28.3120 _cell_length_c 11.1909 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.7805 _cod_data_source_file dx2043Isup4.hkl _cod_data_source_block I _shelx_title ' eb976_c.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 467.70 _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 2 0 0 30810.75 31748.70 227.79 o 4 0 0 49858.13 52094.57 580.28 o 6 0 0 1193.52 1354.75 48.30 o 8 0 0 15474.81 15022.12 203.93 o 10 0 0 4190.54 4111.12 155.62 o 12 0 0 4308.22 4573.11 134.62 o 1 1 0 25136.07 26110.53 140.54 o 2 1 0 171199.59 181658.69 1222.42 o 3 1 0 61447.23 60627.54 326.00 o 4 1 0 22696.31 21869.04 136.64 o 5 1 0 108.91 238.09 21.53 o 6 1 0 4062.25 4007.00 45.72 o 7 1 0 2111.28 1876.32 43.21 o 8 1 0 2.75 165.52 21.71 o 9 1 0 11922.90 11083.07 125.75 o 10 1 0 2793.72 2641.60 64.63 o 11 1 0 181.43 419.10 37.69 o 12 1 0 593.78 804.61 52.01 o 0 2 0 7575.19 8705.18 126.63 o 1 2 0 18158.23 17628.17 89.94 o 2 2 0 109689.88 112125.42 627.16 o 3 2 0 80440.60 81419.27 430.28 o 4 2 0 17067.69 17574.03 115.45 o 5 2 0 850.39 1093.91 23.19 o 6 2 0 46610.15 44300.26 302.33 o 7 2 0 399.83 637.91 31.01 o 8 2 0 2479.07 2441.55 52.96 o 9 2 0 397.96 739.30 39.97 o 10 2 0 347.67 629.23 40.27 o 11 2 0 5811.76 5852.67 100.27 o 12 2 0 406.89 629.29 47.19 o 1 3 0 930.29 1579.47 15.69 o 2 3 0 50574.45 55325.16 369.51 o 3 3 0 72406.92 75390.98 400.73 o 4 3 0 13425.37 12723.49 91.46 o 5 3 0 17775.05 17837.19 141.63 o 6 3 0 3854.06 4343.17 52.15 o 7 3 0 21937.51 21495.52 174.41 o 8 3 0 2141.75 2270.14 58.62 o 9 3 0 381.13 492.16 33.74 o 10 3 0 51.01 212.34 27.50 o 11 3 0 328.25 587.62 42.26 o 12 3 0 364.57 404.68 45.04 o 0 4 0 2787.14 2600.96 42.98 o 1 4 0 2394.82 2787.52 22.28 o 2 4 0 18985.77 19396.32 140.31 o 3 4 0 20570.42 20914.66 117.26 o 4 4 0 1.10 526.59 22.35 o 5 4 0 86286.96 86290.65 469.53 o 6 4 0 24396.78 23485.29 160.56 o 7 4 0 1705.81 1922.74 39.56 o 8 4 0 340.03 784.65 36.93 o 9 4 0 11966.28 12062.39 132.59 o 10 4 0 739.64 695.01 40.92 o 11 4 0 2.08 240.80 32.07 o 12 4 0 254.49 257.64 39.66 o 1 5 0 20579.99 22155.35 116.02 o 2 5 0 10050.31 10476.03 64.69 o 3 5 0 280.13 561.29 12.78 o 4 5 0 81892.52 80629.55 434.84 o 5 5 0 723.52 1162.42 26.28 o 6 5 0 13487.01 13900.39 110.19 o 7 5 0 8024.79 8266.93 82.89 o 8 5 0 17000.70 15104.47 145.14 o 9 5 0 749.76 1127.68 46.59 o 10 5 0 883.35 714.53 41.97 o 11 5 0 1085.83 1186.01 56.12 o 12 5 0 0.60 20.84 31.46 o 0 6 0 22666.64 23032.99 170.62 o 1 6 0 37974.32 38371.32 193.49 o 2 6 0 26475.67 26827.66 143.11 o 3 6 0 1531.46 1392.23 31.85 o 4 6 0 11.50 103.80 8.65 o 5 6 0 8231.68 7773.69 71.29 o 6 6 0 22103.80 20275.12 145.54 o 7 6 0 6942.35 7766.48 80.63 o 8 6 0 10828.78 10277.45 125.66 o 9 6 0 496.71 459.04 32.95 o 10 6 0 3.06 350.79 34.64 o 11 6 0 2825.74 2999.00 78.54 o 12 6 0 929.31 801.80 57.24 o 1 7 0 1858.75 2023.35 21.60 o 2 7 0 82853.02 84310.70 491.33 o 3 7 0 11733.06 11816.25 86.17 o 4 7 0 6601.25 6874.85 55.40 o 5 7 0 14.27 104.09 18.77 o 6 7 0 124.56 309.35 19.04 o 7 7 0 12431.37 12376.93 108.66 o 8 7 0 2163.75 2265.94 51.97 o 9 7 0 360.35 485.92 40.48 o 10 7 0 4599.29 4212.96 80.14 o 11 7 0 558.49 845.19 53.96 o 12 7 0 1834.41 1727.65 78.91 o 0 8 0 78020.03 81860.61 584.92 o 1 8 0 35103.21 36015.82 186.87 o 2 8 0 11552.82 11413.75 93.39 o 3 8 0 8840.52 7999.13 59.52 o 4 8 0 16165.56 15980.96 102.89 o 5 8 0 63.52 200.36 11.51 o 6 8 0 325.96 361.87 20.85 o 7 8 0 1080.42 1085.08 32.15 o 8 8 0 139.08 316.06 26.36 o 9 8 0 2628.64 3004.39 63.72 o 10 8 0 1614.43 1791.85 56.27 o 11 8 0 4936.18 5031.10 104.43 o 12 8 0 1421.00 1656.67 85.43 o 1 9 0 31699.17 31126.14 254.48 o 2 9 0 1975.37 2413.93 27.23 o 3 9 0 36850.99 36244.32 196.57 o 4 9 0 8566.95 8145.10 64.46 o 5 9 0 7064.44 6741.08 59.35 o 6 9 0 33.00 15.36 10.24 o 7 9 0 750.29 808.27 29.81 o 8 9 0 3729.82 3925.03 67.58 o 9 9 0 11755.49 11688.17 131.42 o 10 9 0 161.27 341.87 35.42 o 11 9 0 44.51 190.38 35.54 o 0 10 0 42588.33 42767.75 313.53 o 1 10 0 2643.09 2238.80 26.06 o 2 10 0 1403.69 1985.60 25.39 o 3 10 0 6129.56 6031.17 54.19 o 4 10 0 17063.42 17118.63 110.95 o 5 10 0 1436.85 1316.14 25.11 o 6 10 0 7482.46 7330.31 75.82 o 7 10 0 489.28 489.05 30.76 o 8 10 0 107.17 251.17 24.27 o 9 10 0 3541.30 3726.56 82.71 o 10 10 0 6173.37 6420.95 112.49 o 11 10 0 1780.29 1736.93 70.64 o 1 11 0 580.76 737.09 15.95 o 2 11 0 22120.46 24089.98 165.83 o 3 11 0 14449.04 15129.22 114.09 o 4 11 0 1240.93 1480.09 25.71 o 5 11 0 5967.38 5684.74 55.68 o 6 11 0 484.45 1104.34 26.58 o 7 11 0 20555.08 19418.52 151.55 o 8 11 0 144.10 248.86 24.66 o 9 11 0 970.25 1105.68 70.09 o 10 11 0 657.30 828.84 51.31 o 11 11 0 1664.47 1625.74 72.84 o 0 12 0 2041.82 3080.22 46.71 o 1 12 0 18913.40 20084.51 127.48 o 2 12 0 5422.14 4644.11 43.72 o 3 12 0 920.24 1026.31 23.29 o 4 12 0 711.23 801.67 21.71 o 5 12 0 4498.99 4613.12 51.80 o 6 12 0 22313.65 21706.76 168.43 o 7 12 0 4571.62 4648.15 64.13 o 8 12 0 3990.94 4195.84 117.09 o 9 12 0 2873.01 2385.93 67.27 o 10 12 0 1852.72 1913.70 65.60 o 11 12 0 82.67 217.47 37.23 o 1 13 0 21.20 104.29 22.02 o 2 13 0 136.78 290.29 13.58 o 3 13 0 2280.97 2175.59 30.74 o 4 13 0 38650.62 35640.92 204.43 o 5 13 0 642.84 919.18 24.03 o 6 13 0 1944.79 2020.98 36.63 o 7 13 0 3007.41 2991.51 51.84 o 8 13 0 17301.05 16632.12 162.69 o 9 13 0 98.86 264.53 54.19 o 10 13 0 1131.87 1451.02 65.20 o 11 13 0 2.40 44.93 30.29 o 0 14 0 4652.45 3695.04 55.41 o 1 14 0 13516.65 14387.43 96.18 o 2 14 0 983.60 791.45 19.28 o 3 14 0 1006.28 1099.72 22.99 o 4 14 0 8016.02 7937.91 68.90 o 5 14 0 26796.03 26276.71 165.45 o 6 14 0 7136.46 6601.57 91.60 o 7 14 0 1310.68 1266.25 44.99 o 8 14 0 1824.71 1878.67 53.98 o 9 14 0 1470.21 1543.50 74.22 o 10 14 0 266.02 379.53 39.41 o 11 14 0 1118.61 1239.86 80.77 o 1 15 0 3089.92 3206.40 46.05 o 2 15 0 46192.16 43309.79 238.00 o 3 15 0 3828.05 5125.67 51.62 o 4 15 0 3995.35 4217.83 47.95 o 5 15 0 5663.58 5654.72 66.71 o 6 15 0 1003.72 1029.20 31.15 o 7 15 0 2323.71 2450.71 57.79 o 8 15 0 680.22 942.94 44.59 o 9 15 0 137.93 152.48 29.43 o 10 15 0 8199.32 8075.69 131.28 o 11 15 0 6.41 506.93 52.20 o 0 16 0 11712.30 11754.11 177.29 o 1 16 0 20501.24 19731.29 163.10 o 2 16 0 6849.29 6235.01 82.08 o 3 16 0 8190.65 8934.76 76.30 o 4 16 0 4850.23 4613.51 51.54 o 5 16 0 2428.52 1877.52 38.71 o 6 16 0 1264.77 1387.10 50.67 o 7 16 0 1239.45 1322.82 43.60 o 8 16 0 1101.19 1093.45 44.85 o 9 16 0 528.22 636.47 45.16 o 10 16 0 59.85 487.34 55.62 o 11 16 0 6824.04 6468.59 137.99 o 1 17 0 15394.35 15795.38 108.37 o 2 17 0 21198.93 19802.66 129.71 o 3 17 0 13582.42 13614.82 103.96 o 4 17 0 1302.06 1689.28 38.00 o 5 17 0 3368.00 3385.24 52.51 o 6 17 0 348.23 341.54 26.21 o 7 17 0 2433.45 2673.65 58.97 o 8 17 0 6321.69 6526.29 97.14 o 9 17 0 5353.18 4975.78 98.55 o 10 17 0 304.51 435.99 42.96 o 0 18 0 75273.95 72276.70 535.51 o 1 18 0 659.15 804.76 43.08 o 2 18 0 410.20 720.45 46.77 o 3 18 0 5079.34 4955.08 54.02 o 4 18 0 3156.25 3311.42 50.81 o 5 18 0 7543.52 7029.03 79.56 o 6 18 0 6244.29 6175.03 85.57 o 7 18 0 3513.76 3620.82 69.48 o 8 18 0 3528.81 3785.21 74.67 o 9 18 0 4587.00 4543.56 95.64 o 10 18 0 1235.29 1319.65 67.91 o 1 19 0 2216.94 2453.04 37.36 o 2 19 0 5074.53 5027.78 54.43 o 3 19 0 16734.48 15965.49 115.79 o 4 19 0 10483.23 10079.01 97.19 o 5 19 0 7894.15 7498.50 84.63 o 6 19 0 1085.06 1397.01 44.39 o 7 19 0 11613.45 10437.96 122.91 o 8 19 0 2230.13 2312.53 61.15 o 9 19 0 2983.68 2889.05 78.82 o 10 19 0 1428.24 1587.37 91.38 o 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o 2 31 0 541.30 637.42 54.74 o 3 31 0 1637.37 2016.19 69.12 o 4 31 0 374.83 548.59 45.73 o 5 31 0 817.29 729.09 59.90 o 6 31 0 13.76 95.93 36.95 o 0 32 0 4839.42 4805.92 167.99 o 1 32 0 6283.43 6693.09 139.75 o 2 32 0 4.84 59.68 32.05 o 3 32 0 3613.18 3738.69 93.60 o 4 32 0 2674.38 2568.77 80.72 o 5 32 0 54.13 44.04 35.03 o 1 33 0 1174.84 1476.91 76.57 o 2 33 0 9265.25 9586.12 171.93 o 3 33 0 1313.86 1668.20 102.93 o 4 33 0 34.40 69.09 31.55 o 5 33 0 127.04 333.51 50.15 o 0 34 0 4161.12 3944.55 167.72 o 1 34 0 2838.99 2877.46 100.57 o 2 34 0 669.00 767.91 62.45 o 3 34 0 91.41 242.29 45.19 o 4 34 0 92.69 181.82 38.68 o 1 35 0 276.13 354.90 49.45 o 2 35 0 194.09 585.19 64.13 o 3 35 0 1336.41 1216.40 118.04 o 0 36 0 0.13 28.78 81.08 o 1 36 0 1011.34 1209.74 120.72 o -11 0 1 5821.24 5802.24 141.04 o -9 0 1 5623.91 5930.71 126.49 o -7 0 1 357.02 344.27 57.61 o -5 0 1 8334.82 8804.13 90.76 o -3 0 1 748.34 1201.12 25.82 o -1 0 1 36539.41 41602.14 286.26 o 1 0 1 216.28 126.11 29.99 o 3 0 1 14710.61 13430.88 155.16 o 5 0 1 8.19 784.77 42.33 o 7 0 1 109.68 110.75 23.49 o 9 0 1 3859.70 3941.64 102.46 o 11 0 1 10325.16 9761.32 185.86 o -12 1 1 103.57 194.47 33.57 o -11 1 1 1247.82 1575.33 59.21 o -10 1 1 3259.90 3371.96 72.34 o -9 1 1 1227.59 1296.38 46.12 o -8 1 1 1093.31 1453.91 42.99 o -7 1 1 3880.27 4365.61 71.86 o -6 1 1 694.29 983.93 22.78 o -5 1 1 12433.80 12622.76 94.37 o -4 1 1 3452.18 3620.80 34.44 o -3 1 1 17797.08 18088.14 102.54 o -2 1 1 56828.84 57940.56 323.99 o -1 1 1 3917.31 4192.97 27.32 o 0 1 1 7834.94 8545.66 53.67 o 1 1 1 10220.08 10273.85 56.98 o 2 1 1 15399.01 17488.20 95.53 o 3 1 1 1099.78 1381.59 18.79 o 4 1 1 4161.43 4300.47 39.90 o 5 1 1 3022.42 2753.98 36.08 o 6 1 1 36.45 328.16 19.01 o 7 1 1 4114.45 4101.91 63.13 o 8 1 1 2938.13 2999.54 58.90 o 9 1 1 498.21 697.79 50.63 o 10 1 1 10127.98 9667.95 123.57 o 11 1 1 1700.56 2163.35 77.99 o 12 1 1 994.37 1009.39 55.72 o -12 2 1 3831.38 3711.48 86.67 o -11 2 1 29.86 107.48 27.03 o -10 2 1 57.80 74.93 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