#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:46:28 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199184 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242219.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_2242219 _cell_angle_alpha 90.000 _cell_angle_beta 123.607 _cell_angle_gamma 90.000 _cell_length_a 20.4200 _cell_length_b 5.9477 _cell_length_c 17.8414 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7177 _cod_data_source_file hb7668Isup2.hkl _cod_data_source_block I _shelx_title ' ri28 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 543.93 _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 4 0 0 295863.25 280279.72 8964.56 o 6 0 0 9474.40 8264.03 257.15 o 8 0 0 23775.52 22391.20 599.85 o 10 0 0 67201.54 65068.16 1262.50 o 12 0 0 1657.44 1791.55 43.03 o 14 0 0 66711.82 65563.38 1639.08 o 16 0 0 571.62 678.10 35.97 o 18 0 0 16228.07 15677.78 278.22 o 20 0 0 1625.13 1620.71 54.98 o 22 0 0 1681.54 1705.09 48.61 o 1 1 0 29614.94 29900.93 331.88 o 3 1 0 380.18 379.30 22.80 o 5 1 0 200393.59 183062.84 3890.88 o 7 1 0 6.34 47.22 16.27 o 9 1 0 94255.66 91712.35 1358.41 o 11 1 0 1146.15 971.21 24.99 o 13 1 0 13133.99 12453.13 284.33 o 15 1 0 5435.84 5392.98 79.91 o 17 1 0 1162.82 1199.55 27.44 o 19 1 0 10856.26 10902.21 199.14 o 21 1 0 55.69 99.37 23.81 o 23 1 0 4601.36 4608.28 48.02 o 0 2 0 101395.55 93214.05 1956.12 o 2 2 0 737.05 811.18 22.49 o 4 2 0 27441.16 25946.33 420.84 o 6 2 0 4458.75 3893.51 43.28 o 8 2 0 2108.79 1882.99 28.46 o 10 2 0 20839.15 20255.35 122.60 o 12 2 0 19.76 70.39 17.18 o 14 2 0 21663.86 21190.26 457.84 o 16 2 0 1301.32 1341.33 26.86 o 18 2 0 5518.10 5513.56 46.32 o 20 2 0 1283.94 1355.53 30.66 o 22 2 0 942.18 938.61 28.20 o 1 3 0 2037.30 1779.53 28.03 o 3 3 0 845.09 747.70 22.09 o 5 3 0 9550.92 9292.29 129.48 o 7 3 0 347.23 409.42 20.13 o 9 3 0 6226.05 6315.20 79.49 o 11 3 0 1402.36 1374.70 28.44 o 13 3 0 1067.54 1075.38 23.57 o 15 3 0 1306.69 1385.20 31.88 o 17 3 0 213.26 289.61 22.67 o 19 3 0 1854.82 1858.28 31.46 o 21 3 0 16.31 67.45 25.48 o 0 4 0 1.31 72.70 26.01 o 2 4 0 147.81 175.93 17.18 o 4 4 0 16.76 69.01 18.10 o 6 4 0 0.32 48.40 17.11 o 8 4 0 66.07 104.51 17.76 o 10 4 0 7.10 50.96 19.19 o 12 4 0 81.63 116.11 19.39 o 14 4 0 9.71 78.78 22.64 o 16 4 0 6.56 35.56 22.81 o 18 4 0 17.48 55.22 22.60 o 20 4 0 74.69 85.04 27.96 o 1 5 0 712.38 796.12 21.23 o 3 5 0 51.51 85.34 18.58 o 5 5 0 651.82 739.33 24.87 o 7 5 0 1.15 50.30 20.16 o 9 5 0 499.38 538.56 21.68 o 11 5 0 71.84 102.72 21.27 o 13 5 0 333.49 354.59 22.91 o 15 5 0 223.58 214.53 23.35 o 17 5 0 59.36 70.52 25.66 o 0 6 0 6010.59 6366.79 117.42 o 2 6 0 603.50 616.94 23.72 o 4 6 0 5302.45 5492.50 101.59 o 6 6 0 3486.23 3548.63 68.27 o 8 6 0 2587.01 2634.38 66.09 o 10 6 0 3600.31 3694.76 73.57 o 12 6 0 292.89 323.15 26.53 o 14 6 0 2265.18 2281.55 38.39 o 16 6 0 148.09 189.41 31.52 o 1 7 0 4077.39 4223.47 48.15 o 3 7 0 1967.37 1991.05 34.54 o 5 7 0 3703.50 3914.27 65.43 o 7 7 0 24.99 71.38 25.57 o 9 7 0 2783.04 2629.69 79.99 o 11 7 0 1811.16 1609.35 62.97 o 0 8 0 2631.20 2674.06 53.39 o 2 8 0 603.35 689.77 30.08 o 4 8 0 2375.57 2503.84 45.52 o -23 1 1 3.40 53.82 26.83 o -21 1 1 2662.75 2833.23 46.55 o -19 1 1 122.56 145.14 20.57 o -17 1 1 2508.37 2538.16 49.16 o -15 1 1 2637.10 2673.51 32.84 o -13 1 1 1199.63 1293.76 28.59 o -11 1 1 16631.36 16126.63 304.62 o -9 1 1 2734.52 3049.03 35.48 o -7 1 1 43321.33 42834.09 661.73 o -5 1 1 3080.44 3471.74 51.96 o -3 1 1 30876.57 30290.94 587.93 o -1 1 1 372.48 351.52 21.17 o 1 1 1 11567.31 11643.78 213.56 o 3 1 1 9621.10 9366.34 222.04 o 5 1 1 2911.90 3224.59 44.98 o 7 1 1 9989.90 9676.10 77.98 o 9 1 1 476.25 377.56 19.31 o 11 1 1 1622.76 1550.09 27.21 o 13 1 1 2504.41 2477.81 32.20 o 15 1 1 133.92 206.51 19.35 o 17 1 1 1914.69 2005.31 29.18 o 19 1 1 14.39 30.82 21.12 o 21 1 1 774.54 872.07 26.32 o -22 2 1 77.38 127.37 24.49 o -20 2 1 4136.98 4095.23 71.95 o -18 2 1 2.81 48.41 20.87 o -16 2 1 14503.04 14051.09 295.67 o -14 2 1 199.07 207.27 18.88 o -12 2 1 15593.38 15720.45 241.20 o -10 2 1 4387.51 4104.44 44.57 o -8 2 1 1106.52 967.74 23.50 o -6 2 1 23868.24 23625.90 458.66 o -4 2 1 63.43 101.17 16.38 o -2 2 1 55339.52 54289.94 551.52 o 0 2 1 212.44 198.81 16.35 o 2 2 1 26683.38 25679.45 365.89 o 4 2 1 10858.81 10499.08 221.78 o 6 2 1 724.25 620.01 21.50 o 8 2 1 14390.00 13602.44 255.63 o 10 2 1 14.65 51.42 17.65 o 12 2 1 9665.49 9491.15 148.92 o 14 2 1 1306.94 1274.17 24.99 o 16 2 1 2372.75 2352.71 46.26 o 18 2 1 3230.70 3515.85 43.74 o 20 2 1 205.36 234.21 23.57 o 22 2 1 1706.94 1795.93 34.87 o -21 3 1 5956.61 6110.35 73.99 o -19 3 1 347.86 442.47 24.75 o -17 3 1 3855.30 3781.46 56.95 o -15 3 1 6881.46 7073.57 82.80 o -13 3 1 245.35 274.71 19.41 o -11 3 1 28419.94 28645.77 329.76 o -9 3 1 270.29 288.60 17.91 o -7 3 1 49316.78 50183.28 617.85 o -5 3 1 10057.56 10146.63 105.10 o -3 3 1 19979.64 20549.70 326.87 o -1 3 1 42037.18 39976.98 530.52 o 1 3 1 1357.18 1299.27 20.87 o 3 3 1 59000.56 52723.51 1138.13 o 5 3 1 757.17 819.46 21.97 o 7 3 1 39985.39 38240.81 665.83 o 9 3 1 11499.92 11455.50 200.72 o 11 3 1 8475.01 8198.36 134.31 o 13 3 1 15194.88 15060.70 177.30 o 15 3 1 1242.72 1130.50 30.70 o 17 3 1 8598.56 8613.77 130.47 o 19 3 1 17.16 79.25 23.38 o 21 3 1 3033.98 2924.19 38.30 o -20 4 1 3800.87 3573.74 46.65 o -18 4 1 72.56 92.25 22.49 o -16 4 1 9996.08 9678.52 165.80 o -14 4 1 2128.63 2091.44 30.61 o -12 4 1 10907.14 10950.50 90.37 o -10 4 1 15387.86 15017.95 172.38 o -8 4 1 1470.99 1416.00 24.62 o -6 4 1 32375.06 31596.62 520.81 o -4 4 1 475.82 588.61 19.24 o -2 4 1 41940.50 41248.89 708.60 o 0 4 1 10319.16 10416.18 88.61 o 2 4 1 24577.45 22913.94 207.81 o 4 4 1 28038.71 26690.43 400.14 o 6 4 1 3031.76 2766.68 53.14 o 8 4 1 22919.76 23001.77 316.33 o 10 4 1 43.62 78.96 19.18 o 12 4 1 12837.61 13195.22 218.28 o 14 4 1 1667.39 1577.52 29.70 o 16 4 1 2946.46 2964.47 46.62 o 18 4 1 3818.53 3772.74 64.48 o 20 4 1 121.75 100.10 67.29 o -19 5 1 1553.57 1480.25 37.92 o -17 5 1 2053.61 1897.29 39.66 o -15 5 1 6507.11 6417.59 134.08 o -13 5 1 269.86 279.97 21.32 o -11 5 1 12617.46 12449.53 208.91 o -9 5 1 529.64 501.47 21.93 o -7 5 1 20341.28 19973.57 475.39 o -5 5 1 12271.74 12560.39 146.05 o -3 5 1 11599.26 11513.49 86.16 o -1 5 1 23491.37 22583.22 326.70 o 1 5 1 2076.23 2062.36 26.27 o 3 5 1 20656.88 20749.27 334.30 o 5 5 1 126.79 157.63 19.42 o 7 5 1 15794.75 15817.61 321.79 o 9 5 1 6047.78 5896.17 121.59 o 11 5 1 3668.81 3479.51 67.79 o 13 5 1 6668.59 6506.25 95.73 o 15 5 1 351.34 353.59 25.10 o 17 5 1 3392.04 3145.06 61.51 o -16 6 1 2776.43 2392.28 50.67 o -14 6 1 439.67 473.38 31.52 o -12 6 1 4476.49 4054.89 118.86 o -10 6 1 4796.99 4664.27 124.06 o -8 6 1 1913.08 1806.92 34.31 o -6 6 1 7035.57 6989.31 137.46 o -4 6 1 191.66 216.72 21.18 o -2 6 1 9919.84 9999.94 105.35 o 0 6 1 2192.89 2194.57 35.89 o 2 6 1 8856.39 8781.94 120.93 o 4 6 1 8816.62 8408.89 100.95 o 6 6 1 2257.08 2269.47 32.85 o 8 6 1 6634.28 6499.56 148.68 o 10 6 1 257.49 296.86 22.79 o 12 6 1 5225.71 5059.20 110.77 o 14 6 1 510.86 517.88 29.09 o -13 7 1 5.70 63.18 34.71 o -11 7 1 728.59 675.45 32.97 o -9 7 1 124.93 168.89 27.52 o -7 7 1 1464.17 1415.11 32.98 o -5 7 1 1730.45 1615.91 33.48 o -3 7 1 527.65 561.16 24.31 o -1 7 1 2096.52 2091.07 31.53 o 1 7 1 1.78 54.94 23.91 o 3 7 1 1233.24 1238.26 29.83 o 5 7 1 262.97 276.04 25.47 o 7 7 1 1486.60 1492.48 37.45 o 9 7 1 1765.32 1676.13 35.52 o 11 7 1 336.60 374.88 28.27 o -6 8 1 64.64 77.77 32.83 o -4 8 1 8.27 23.29 28.51 o -2 8 1 202.91 199.25 28.35 o 0 8 1 20.07 80.29 28.40 o 2 8 1 222.83 244.50 29.42 o 4 8 1 172.46 179.60 30.92 o -24 0 2 695.90 743.08 39.51 o -22 0 2 6516.38 6884.90 183.00 o -20 0 2 9.46 56.24 27.41 o -18 0 2 9767.82 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99806.57 94481.59 2464.76 o 3 1 2 9312.14 9468.31 147.97 o 5 1 2 22529.90 22272.36 371.53 o 7 1 2 40512.95 40248.12 433.51 o 9 1 2 3682.52 3200.71 34.69 o 11 1 2 47329.91 47363.72 426.55 o 13 1 2 449.07 450.59 19.40 o 15 1 2 15308.19 15524.00 204.88 o 17 1 2 1317.03 1339.88 31.20 o 19 1 2 3590.55 3408.59 35.34 o 21 1 2 2096.41 2187.66 35.68 o -24 2 2 52.40 84.80 26.23 o -22 2 2 4211.30 4263.59 89.38 o -20 2 2 430.21 506.51 23.69 o -18 2 2 4934.24 5112.57 71.76 o -16 2 2 4409.98 4432.20 85.77 o -14 2 2 5510.40 5382.00 62.23 o -12 2 2 29730.13 30171.68 461.43 o -10 2 2 2444.19 2449.28 36.29 o -8 2 2 66721.83 67854.57 765.38 o -6 2 2 913.06 840.08 22.12 o -4 2 2 44260.90 42975.47 695.82 o -2 2 2 10287.32 9491.53 189.11 o 0 2 2 24535.18 23410.21 370.15 o 2 2 2 57779.44 57073.40 1162.71 o 4 2 2 2791.49 2824.63 44.50 o 6 2 2 46778.20 48820.89 1257.13 o 8 2 2 354.00 293.26 17.26 o 10 2 2 15416.60 15814.82 123.65 o 12 2 2 2392.52 2450.13 40.18 o 14 2 2 4618.87 4428.62 45.52 o 16 2 2 5111.36 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18.20 o -2 4 2 16.23 80.03 17.05 o 0 4 2 256.36 250.88 17.03 o 2 4 2 38.56 66.89 17.27 o 4 4 2 64.18 70.85 18.26 o 6 4 2 10.68 80.58 20.18 o 8 4 2 591.20 487.99 21.46 o 10 4 2 137.23 151.07 20.32 o 12 4 2 84.10 131.67 20.76 o 14 4 2 381.93 382.13 22.62 o 16 4 2 16.15 73.25 23.91 o 18 4 2 15.87 97.28 26.02 o -19 5 2 0.94 33.12 28.00 o -17 5 2 640.04 685.34 28.06 o -15 5 2 302.17 328.31 22.92 o -13 5 2 1568.13 1646.01 39.64 o -11 5 2 1219.82 1217.62 28.51 o -9 5 2 1186.37 1252.91 25.97 o -7 5 2 2236.45 2332.47 53.93 o -5 5 2 10.19 51.49 21.34 o -3 5 2 2598.43 2731.92 38.80 o -1 5 2 537.08 570.03 21.67 o 1 5 2 2386.04 2627.30 33.77 o 3 5 2 1671.23 1821.99 26.24 o 5 5 2 65.41 150.01 19.27 o 7 5 2 2922.19 2900.54 73.57 o 9 5 2 357.50 320.91 20.18 o 11 5 2 2144.71 2072.33 63.38 o 13 5 2 295.11 311.92 24.79 o 15 5 2 541.04 565.56 28.62 o 17 5 2 504.58 497.91 29.76 o -16 6 2 349.22 324.90 27.39 o -14 6 2 1715.05 1677.16 36.05 o -12 6 2 1461.83 1365.04 31.51 o -10 6 2 494.67 452.89 23.61 o -8 6 2 3468.11 3706.71 73.10 o -6 6 2 10.09 53.60 21.10 o -4 6 2 4476.44 4545.41 67.65 o -2 6 2 694.12 763.62 24.11 o 0 6 2 1482.13 1573.47 26.42 o 2 6 2 2376.12 2374.27 30.98 o 4 6 2 11.70 21.78 20.70 o 6 6 2 3382.49 3535.35 51.45 o 8 6 2 386.06 377.47 23.01 o 10 6 2 1537.62 1524.51 44.77 o 12 6 2 1160.83 1040.04 34.41 o 14 6 2 200.22 212.76 26.66 o -13 7 2 2614.67 2497.43 80.15 o -11 7 2 553.16 518.79 28.95 o -9 7 2 3366.94 3107.86 113.80 o -7 7 2 2247.44 2159.79 37.79 o -5 7 2 1440.76 1443.34 29.23 o -3 7 2 4845.94 5069.25 41.43 o -1 7 2 1.92 44.75 23.53 o 1 7 2 5607.27 5632.41 73.10 o 3 7 2 630.15 692.35 27.25 o 5 7 2 3105.86 3255.44 53.55 o 7 7 2 1410.52 1450.23 33.34 o 9 7 2 518.23 513.88 30.94 o 11 7 2 2001.25 2087.83 73.65 o -6 8 2 210.35 278.55 31.54 o -4 8 2 3950.39 4223.48 55.63 o -2 8 2 1159.97 1204.86 33.38 o 0 8 2 2830.20 2831.59 45.66 o 2 8 2 2584.67 2623.80 42.55 o 4 8 2 358.99 350.67 34.39 o -25 1 3 4.82 29.28 26.24 o -23 1 3 369.28 421.13 24.27 o -21 1 3 17.39 34.75 21.80 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