#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:11:40 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199103 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020826.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_2020826 _cell_angle_alpha 90.000 _cell_angle_beta 97.662 _cell_angle_gamma 90.000 _cell_length_a 8.6445 _cell_length_b 14.0472 _cell_length_c 15.8147 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.7482 _cod_data_source_file yp3130db201sup4.hkl _cod_data_source_block db201 _shelx_title ' db201 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 395.69 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 8078.26 8000.86 198.36 o 2 0 0 1051.89 1036.44 31.99 o 3 0 0 1573.32 1382.62 31.61 o 4 0 0 5274.84 4955.58 69.74 o 5 0 0 33795.37 32605.47 410.16 o 6 0 0 9059.11 8636.15 119.49 o 7 0 0 9254.03 8981.66 175.37 o 8 0 0 2482.48 2363.06 64.16 o 9 0 0 8472.01 8848.80 260.57 o 10 0 0 1733.44 1723.37 66.28 o 11 0 0 782.42 665.90 52.78 o 1 1 0 6497.68 6494.14 107.09 o 2 1 0 900.52 909.14 43.99 o 3 1 0 13347.00 12556.82 189.14 o 4 1 0 29494.84 28398.54 347.84 o 5 1 0 13799.09 13544.58 125.60 o 6 1 0 5714.09 5522.75 61.49 o 7 1 0 995.35 848.97 21.23 o 8 1 0 682.28 610.26 29.59 o 9 1 0 2946.78 3050.78 87.11 o 10 1 0 418.53 364.84 24.86 o 11 1 0 86.68 41.00 21.46 o 0 2 0 23409.05 23021.90 572.61 o 1 2 0 38878.72 38649.06 690.20 o 2 2 0 156572.09 157114.56 2251.41 o 3 2 0 298.82 393.96 18.24 o 4 2 0 25038.73 24933.91 238.52 o 5 2 0 5802.36 5516.83 56.70 o 6 2 0 5313.30 5286.92 61.26 o 7 2 0 2750.32 2650.36 39.94 o 8 2 0 3641.15 3574.68 62.21 o 9 2 0 92.32 94.67 18.05 o 10 2 0 425.03 390.18 25.36 o 11 2 0 2782.09 3105.00 74.34 o 1 3 0 23164.29 23456.16 446.97 o 2 3 0 35371.67 34620.50 497.09 o 3 3 0 2566.64 2442.34 31.15 o 4 3 0 11319.78 11310.81 113.47 o 5 3 0 2469.05 2403.33 32.69 o 6 3 0 319.08 223.45 13.53 o 7 3 0 10921.49 10989.22 160.53 o 8 3 0 1600.72 1542.15 37.66 o 9 3 0 1491.00 1475.30 44.01 o 10 3 0 15.96 -14.78 19.63 o 11 3 0 70.99 54.27 24.51 o 0 4 0 5550.99 5521.18 104.63 o 1 4 0 22152.41 22377.37 363.15 o 2 4 0 1940.05 1847.07 33.39 o 3 4 0 41292.38 42097.91 396.72 o 4 4 0 847.73 832.21 18.28 o 5 4 0 567.67 547.42 15.59 o 6 4 0 227.03 177.94 10.59 o 7 4 0 1984.81 1871.19 47.10 o 8 4 0 4887.47 4769.19 64.07 o 9 4 0 7.60 -8.57 18.03 o 10 4 0 125.65 94.75 22.78 o 11 4 0 381.90 360.30 43.82 o 1 5 0 127.44 169.65 7.03 o 2 5 0 45141.25 44478.55 417.81 o 3 5 0 11552.63 12276.96 113.76 o 4 5 0 32.51 90.17 8.39 o 5 5 0 8204.81 7958.42 84.56 o 6 5 0 111.95 143.12 21.10 o 7 5 0 5525.22 5575.56 80.80 o 8 5 0 1785.93 1770.51 38.09 o 9 5 0 1187.29 1274.29 48.47 o 10 5 0 892.93 919.53 55.44 o 11 5 0 37.57 6.93 26.99 o 0 6 0 5709.67 5913.31 92.95 o 1 6 0 734.83 806.61 13.32 o 2 6 0 28713.25 28917.02 256.97 o 3 6 0 48127.95 48685.05 429.13 o 4 6 0 1853.52 1807.03 25.33 o 5 6 0 2202.21 2197.52 34.81 o 6 6 0 5269.04 5131.72 80.66 o 7 6 0 672.30 713.25 24.38 o 8 6 0 1259.27 1176.68 32.71 o 9 6 0 856.10 923.99 56.07 o 10 6 0 1974.65 2324.89 76.34 o 1 7 0 13564.08 12855.71 126.26 o 2 7 0 1908.90 1740.95 32.78 o 3 7 0 16595.64 16487.31 151.66 o 4 7 0 9911.03 9790.59 95.10 o 5 7 0 407.16 450.76 21.94 o 6 7 0 26699.27 26919.11 314.71 o 7 7 0 1680.19 1563.30 31.22 o 8 7 0 1349.35 1309.94 37.06 o 9 7 0 2273.97 2422.50 70.12 o 10 7 0 374.18 305.47 37.34 o 0 8 0 40118.00 40162.11 501.41 o 1 8 0 25812.09 26409.41 252.55 o 2 8 0 1183.60 1144.15 18.07 o 3 8 0 223.79 274.73 12.36 o 4 8 0 2337.42 2258.18 30.61 o 5 8 0 1437.49 1459.13 31.42 o 6 8 0 18.97 32.86 8.34 o 7 8 0 1670.28 1624.16 34.51 o 8 8 0 6573.12 6992.02 103.54 o 9 8 0 748.63 742.49 42.96 o 10 8 0 643.16 752.01 68.13 o 1 9 0 14856.00 14560.76 160.07 o 2 9 0 9527.11 9356.62 90.79 o 3 9 0 559.19 507.29 15.06 o 4 9 0 11076.76 10718.26 104.73 o 5 9 0 24843.34 25128.34 246.19 o 6 9 0 632.18 614.08 21.46 o 7 9 0 518.95 580.61 23.44 o 8 9 0 2693.43 2812.01 76.46 o 9 9 0 20.25 14.85 21.80 o 10 9 0 3119.59 3317.67 91.44 o 0 10 0 1045.26 995.87 38.97 o 1 10 0 6658.08 6762.60 79.14 o 2 10 0 2405.96 2381.27 31.20 o 3 10 0 105.89 93.34 8.06 o 4 10 0 603.96 564.73 19.24 o 5 10 0 1.35 5.96 11.26 o 6 10 0 769.38 732.28 36.70 o 7 10 0 133.75 120.70 12.60 o 8 10 0 1388.47 1356.39 63.99 o 9 10 0 579.40 377.70 31.26 o 1 11 0 18960.04 18998.00 234.99 o 2 11 0 853.65 849.58 20.37 o 3 11 0 3276.30 3247.72 47.79 o 4 11 0 274.09 267.63 14.81 o 5 11 0 3644.84 3620.23 50.16 o 6 11 0 6537.93 6710.17 85.09 o 7 11 0 363.16 410.32 31.36 o 8 11 0 28.37 42.63 16.30 o 9 11 0 306.95 246.33 25.86 o 0 12 0 1498.80 1555.50 42.79 o 1 12 0 3629.05 3569.45 50.49 o 2 12 0 210.80 159.54 12.73 o 3 12 0 5982.61 6003.62 77.86 o 4 12 0 2014.90 1865.63 33.40 o 5 12 0 873.52 859.81 25.76 o 6 12 0 635.46 593.15 24.90 o 7 12 0 252.51 210.93 19.70 o 8 12 0 1347.06 1460.48 49.41 o 1 13 0 2499.97 2418.52 44.42 o 2 13 0 1859.42 1716.56 36.81 o 3 13 0 2734.91 2627.35 48.14 o 4 13 0 1208.67 1140.85 32.90 o 5 13 0 112.12 88.48 12.38 o 6 13 0 3062.68 3194.33 57.73 o 7 13 0 3.14 3.46 13.40 o 8 13 0 88.14 82.26 23.36 o 0 14 0 3638.79 3560.58 90.41 o 1 14 0 2.00 27.98 11.12 o 2 14 0 5445.29 5355.19 78.91 o 3 14 0 10350.71 10825.48 140.02 o 4 14 0 120.73 119.31 14.37 o 5 14 0 41.22 18.62 12.10 o 6 14 0 137.87 98.15 16.28 o 7 14 0 1000.40 1124.67 43.09 o 1 15 0 639.58 621.63 29.93 o 2 15 0 5940.86 5944.31 112.91 o 3 15 0 172.39 178.49 16.57 o 4 15 0 49.79 39.98 13.30 o 5 15 0 1443.32 1471.66 43.72 o 6 15 0 529.07 536.71 32.97 o 0 16 0 298.24 252.62 47.99 o 1 16 0 5673.30 6012.63 98.74 o 2 16 0 2035.52 1974.85 49.30 o 3 16 0 22.38 28.47 13.84 o 4 16 0 2622.30 2635.36 59.36 o 5 16 0 151.06 159.21 19.16 o 1 17 0 9.16 69.48 15.33 o 2 17 0 17.18 10.87 14.06 o 3 17 0 1275.45 1152.35 42.37 o 4 17 0 1408.99 1457.28 80.58 o 0 18 0 5874.68 6075.00 147.59 o 1 18 0 1.43 -2.07 15.29 o 2 18 0 42.05 50.61 16.77 o 3 18 0 360.43 298.19 24.02 o -11 1 1 460.81 437.28 30.10 o -10 1 1 619.93 657.11 41.60 o -9 1 1 9586.77 9882.02 168.21 o -8 1 1 0.18 -5.68 11.06 o -7 1 1 1097.33 987.62 30.46 o -6 1 1 2683.01 2734.75 34.01 o -5 1 1 9480.95 9390.54 95.38 o -4 1 1 36248.66 35943.89 422.29 o -3 1 1 65403.67 66618.27 621.39 o -2 1 1 9042.80 9120.89 186.32 o -1 1 1 4.40 94.38 6.40 o 0 1 1 11197.85 11833.02 238.27 o 1 1 1 3108.47 2991.84 152.77 o 2 1 1 70196.64 67460.31 1327.81 o 3 1 1 6937.01 6161.17 67.17 o 4 1 1 9985.09 9187.34 90.87 o 5 1 1 1277.68 1253.53 19.09 o 6 1 1 22690.49 22079.74 201.42 o 7 1 1 8311.01 8310.24 107.31 o 8 1 1 245.87 175.78 12.87 o 9 1 1 5839.19 6042.61 119.14 o 10 1 1 183.14 163.30 20.16 o 11 1 1 669.89 602.70 35.05 o -11 2 1 79.19 73.62 23.24 o -10 2 1 1.27 -14.90 14.90 o -9 2 1 788.11 711.14 32.99 o -8 2 1 3075.77 3063.18 56.40 o -7 2 1 13638.50 13544.57 167.70 o -6 2 1 1216.64 1234.57 23.55 o -5 2 1 5494.72 5410.56 59.78 o -4 2 1 3216.36 3315.13 35.19 o -3 2 1 11151.85 11445.47 277.08 o -2 2 1 29822.87 32001.55 561.60 o -1 2 1 4673.76 5054.47 65.55 o 0 2 1 47133.91 46243.97 811.99 o 1 2 1 27893.70 26478.67 591.16 o 2 2 1 107968.10 105928.77 1520.86 o 3 2 1 1914.78 1830.44 28.05 o 4 2 1 2294.35 2169.91 32.39 o 5 2 1 4593.95 4302.23 43.48 o 6 2 1 8815.31 8621.86 82.91 o 7 2 1 40.25 10.68 9.58 o 8 2 1 341.46 334.47 20.97 o 9 2 1 2509.67 2620.76 57.05 o 10 2 1 1026.12 924.41 42.32 o 11 2 1 6.09 17.75 24.25 o -11 3 1 555.43 482.84 37.73 o -10 3 1 148.14 93.54 21.71 o -9 3 1 1598.97 1588.31 44.83 o -8 3 1 4359.39 4341.75 70.58 o -7 3 1 6724.51 6710.95 76.89 o -6 3 1 36.79 43.23 7.84 o -5 3 1 34079.72 34724.13 331.31 o -4 3 1 6268.18 6565.31 64.47 o -3 3 1 1958.05 1938.32 26.66 o -2 3 1 99297.95 103626.80 1281.99 o -1 3 1 773.88 947.69 41.33 o 0 3 1 12705.32 12280.20 180.35 o 1 3 1 31.92 48.99 6.11 o 2 3 1 58148.48 56040.95 695.36 o 3 3 1 2367.52 2364.21 42.89 o 4 3 1 13170.99 13274.31 122.31 o 5 3 1 8685.34 7878.23 77.42 o 6 3 1 8.15 15.67 7.35 o 7 3 1 16284.84 16808.37 227.67 o 8 3 1 4994.62 5067.27 64.70 o 9 3 1 73.56 38.51 16.18 o 10 3 1 2431.56 2510.37 67.63 o 11 3 1 5.09 27.68 26.19 o -11 4 1 4188.76 4497.70 91.84 o -10 4 1 1963.64 2107.32 62.30 o -9 4 1 760.44 665.67 40.90 o -8 4 1 1437.43 1405.32 39.18 o -7 4 1 1309.45 1261.66 30.64 o -6 4 1 7626.53 7359.42 80.62 o -5 4 1 13020.42 12552.97 126.59 o -4 4 1 1827.44 1982.91 29.07 o -3 4 1 381.48 395.69 16.08 o -2 4 1 61344.45 62050.67 581.14 o -1 4 1 52517.45 52146.28 828.15 o 0 4 1 4979.58 4772.35 100.21 o 1 4 1 6224.96 5968.48 95.82 o 2 4 1 15977.93 15535.33 140.02 o 3 4 1 24852.30 23853.81 228.17 o 4 4 1 133424.30 134184.44 1255.93 o 5 4 1 651.58 570.03 14.10 o 6 4 1 5178.81 4987.50 63.90 o 7 4 1 6.23 16.26 11.49 o 8 4 1 731.91 655.65 27.70 o 9 4 1 480.45 390.86 27.67 o 10 4 1 533.04 501.07 55.72 o 11 4 1 3334.18 4118.77 106.55 o -11 5 1 51.39 65.86 26.89 o -10 5 1 1628.52 1745.84 65.57 o -9 5 1 5.08 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348.49 23.15 o -5 8 1 1436.92 1411.83 25.79 o -4 8 1 11017.67 10625.84 103.15 o -3 8 1 19081.13 18803.84 187.27 o -2 8 1 1858.00 1863.15 24.68 o -1 8 1 203.33 229.52 9.93 o 0 8 1 6440.10 6554.29 68.79 o 1 8 1 43244.05 44570.43 407.29 o 2 8 1 2499.70 2510.18 37.26 o 3 8 1 20349.84 20050.13 183.35 o 4 8 1 1353.74 1316.17 25.98 o 5 8 1 3584.39 3504.20 47.23 o 6 8 1 1246.50 1199.88 30.70 o 7 8 1 3671.69 3640.75 54.85 o 8 8 1 3468.38 3775.22 59.24 o 9 8 1 56.68 25.09 16.17 o 10 8 1 0.09 6.85 24.94 o -10 9 1 71.49 53.03 26.26 o -9 9 1 481.03 571.93 54.56 o -8 9 1 356.32 381.97 37.87 o -7 9 1 158.55 135.37 14.18 o -6 9 1 979.36 909.71 23.22 o -5 9 1 1582.80 1562.19 34.74 o -4 9 1 4210.90 4051.97 47.02 o -3 9 1 2475.61 2322.75 30.80 o -2 9 1 5891.83 6256.16 63.78 o -1 9 1 394.78 382.49 11.37 o 0 9 1 230.16 253.75 12.17 o 1 9 1 192.22 239.20 9.41 o 2 9 1 1670.13 1662.55 39.98 o 3 9 1 205.41 195.57 12.66 o 4 9 1 1862.27 1754.05 29.26 o 5 9 1 1125.16 1154.96 26.69 o 6 9 1 207.87 190.57 12.77 o 7 9 1 73.94 108.40 11.75 o 8 9 1 376.51 290.65 21.45 o 9 9 1 262.79 238.96 22.85 o -9 10 1 101.17 78.99 23.47 o -8 10 1 7784.73 8417.56 200.62 o -7 10 1 50.08 61.88 15.31 o -6 10 1 1393.48 1401.34 30.82 o -5 10 1 118.19 119.44 9.81 o -4 10 1 11003.06 10736.11 106.06 o -3 10 1 8471.87 8433.96 84.68 o -2 10 1 3.47 34.00 6.39 o -1 10 1 3447.38 3294.49 41.01 o 0 10 1 917.41 795.24 17.57 o 1 10 1 58570.79 59388.39 676.56 o 2 10 1 5860.51 5878.29 91.74 o 3 10 1 3825.48 3752.61 47.53 o 4 10 1 7486.48 7445.04 83.26 o 5 10 1 20.84 8.40 7.93 o 6 10 1 5051.48 4950.89 66.85 o 7 10 1 3706.47 3815.30 65.69 o 8 10 1 4553.15 4785.97 77.06 o 9 10 1 295.45 337.79 28.47 o -9 11 1 37.83 -21.36 21.63 o -8 11 1 2122.91 2264.54 57.21 o -7 11 1 771.23 812.84 31.20 o -6 11 1 238.27 207.20 14.26 o -5 11 1 4543.07 4708.12 63.49 o -4 11 1 13661.80 13521.76 131.75 o -3 11 1 13413.85 13512.12 129.87 o -2 11 1 7838.97 7632.18 83.25 o -1 11 1 788.71 814.93 19.75 o 0 11 1 855.94 808.72 33.13 o 1 11 1 3227.61 3177.53 45.35 o 2 11 1 0.05 26.69 9.95 o 3 11 1 41.98 35.63 8.65 o 4 11 1 2378.32 2242.82 35.71 o 5 11 1 8173.48 8242.99 93.10 o 6 11 1 1177.02 1102.40 29.91 o 7 11 1 764.49 813.92 28.37 o 8 11 1 410.98 474.75 44.33 o 9 11 1 87.20 69.97 28.17 o -8 12 1 98.41 96.89 17.95 o -7 12 1 3064.44 3125.09 58.22 o -6 12 1 130.08 113.74 14.19 o -5 12 1 46.65 83.41 11.42 o -4 12 1 4310.17 4214.22 57.48 o -3 12 1 4751.97 4858.24 64.35 o -2 12 1 998.01 929.12 22.73 o -1 12 1 1893.54 1815.28 33.02 o 0 12 1 16195.28 16323.73 178.03 o 1 12 1 0.33 13.85 8.83 o 2 12 1 6014.90 5915.35 81.76 o 3 12 1 15518.92 16043.65 193.89 o 4 12 1 462.34 472.25 21.55 o 5 12 1 3644.52 3711.68 53.42 o 6 12 1 3.60 -8.81 10.13 o 7 12 1 1290.13 1329.02 35.22 o 8 12 1 660.00 677.13 39.31 o -8 13 1 296.85 265.31 27.71 o -7 13 1 1063.98 1107.16 36.94 o -6 13 1 10068.51 10704.26 127.64 o -5 13 1 1326.24 1225.38 33.22 o -4 13 1 1962.69 1920.06 38.41 o -3 13 1 313.85 339.69 20.77 o -2 13 1 850.09 765.34 26.01 o -1 13 1 18451.65 19138.46 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