#------------------------------------------------------------------------------ #$Date: 2021-09-23 04:37:01 +0300 (Thu, 23 Sep 2021) $ #$Revision: 269252 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108888.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_2108888 _cell_angle_alpha 90.000 _cell_angle_beta 92.086 _cell_angle_gamma 90.000 _cell_length_a 15.2568 _cell_length_b 14.5155 _cell_length_c 15.4550 _exptl_crystal_F_000 1832.00 _reflns_d_resolution_high 0.7899 _cod_data_source_file lo50941sup2.hkl _cod_data_source_block 1 _shelx_title ' 11_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.53 _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 15124.38 13983.46 94.40 o 4 0 0 23386.51 22572.23 541.07 o 6 0 0 18606.36 19863.86 302.15 o 8 0 0 18024.31 16350.92 134.68 o 10 0 0 2615.74 2223.70 41.01 o 12 0 0 10408.00 10681.25 130.14 o 14 0 0 24.37 66.88 15.69 o 16 0 0 915.85 952.44 40.39 o 18 0 0 194.92 176.52 24.02 o 2 1 0 0.51 13.61 2.10 o 3 1 0 6916.74 6780.70 35.56 o 4 1 0 23906.47 22209.47 292.34 o 5 1 0 673.84 847.91 27.15 o 6 1 0 1948.91 1939.87 19.56 o 7 1 0 5917.87 5939.06 80.44 o 8 1 0 62.02 91.64 5.74 o 9 1 0 14.36 52.97 4.73 o 10 1 0 48.25 59.97 5.73 o 11 1 0 4091.31 3887.58 37.91 o 12 1 0 738.47 720.77 16.51 o 13 1 0 140.40 122.06 9.03 o 14 1 0 240.15 201.06 15.12 o 15 1 0 741.07 794.22 21.56 o 16 1 0 954.49 944.65 27.85 o 17 1 0 5.39 11.58 7.90 o 18 1 0 129.80 134.53 15.04 o 19 1 0 1165.76 1234.43 31.89 o 1 2 0 5155.62 5153.72 24.08 o 2 2 0 17431.81 17186.92 94.79 o 3 2 0 21575.81 22356.88 91.06 o 4 2 0 6497.38 6771.11 43.31 o 5 2 0 86.41 91.75 15.98 o 6 2 0 534.08 561.89 25.63 o 7 2 0 3769.16 3790.95 28.40 o 8 2 0 15943.80 14886.75 75.51 o 9 2 0 426.52 337.84 9.67 o 10 2 0 1445.32 1342.05 18.52 o 11 2 0 4600.03 4571.93 38.14 o 12 2 0 1514.66 1516.58 21.66 o 13 2 0 306.40 341.79 11.20 o 14 2 0 111.34 129.18 8.54 o 15 2 0 4007.71 3985.42 42.47 o 16 2 0 143.10 129.88 11.06 o 17 2 0 90.02 94.95 9.15 o 18 2 0 495.79 512.67 21.33 o 19 2 0 83.18 82.78 10.65 o 1 3 0 836.65 1115.95 17.67 o 2 3 0 3936.19 4232.19 24.94 o 3 3 0 1742.91 2040.81 27.01 o 4 3 0 12349.96 11018.09 54.79 o 5 3 0 9695.10 9118.06 59.03 o 6 3 0 1799.56 1706.66 19.03 o 7 3 0 1913.85 1943.55 19.64 o 8 3 0 1472.03 1529.23 18.16 o 9 3 0 27.07 50.10 4.44 o 10 3 0 1060.82 1085.35 17.94 o 11 3 0 1513.58 1490.02 20.59 o 12 3 0 1505.16 1466.38 21.58 o 13 3 0 907.57 900.04 23.17 o 14 3 0 2233.07 2103.51 27.75 o 15 3 0 455.56 466.74 15.81 o 16 3 0 599.13 658.67 16.80 o 17 3 0 87.94 110.46 12.11 o 18 3 0 0.49 9.79 11.11 o 19 3 0 442.60 486.98 33.41 o 0 4 0 23484.16 25140.35 141.97 o 1 4 0 10061.23 10979.49 49.32 o 2 4 0 2002.43 2112.80 17.46 o 3 4 0 24462.16 23896.01 167.04 o 4 4 0 154.14 230.40 10.21 o 5 4 0 5378.47 5167.10 32.97 o 6 4 0 13743.60 14137.57 71.31 o 7 4 0 6739.89 6452.81 45.23 o 8 4 0 2140.95 2181.77 24.75 o 9 4 0 32.82 74.47 5.86 o 10 4 0 709.29 698.40 13.65 o 11 4 0 6513.21 6677.26 48.68 o 12 4 0 1.97 0.57 4.28 o 13 4 0 0.21 2.59 3.61 o 14 4 0 588.19 613.43 15.77 o 15 4 0 2251.50 2394.80 34.59 o 16 4 0 131.94 150.64 10.57 o 17 4 0 1.58 0.05 4.87 o 18 4 0 40.65 32.30 9.56 o 1 5 0 171.40 223.42 6.68 o 2 5 0 1979.92 2485.06 18.50 o 3 5 0 831.63 1178.95 12.88 o 4 5 0 41192.11 41764.16 168.63 o 5 5 0 20547.99 20593.82 98.32 o 6 5 0 1770.70 1697.63 18.46 o 7 5 0 551.67 511.54 10.52 o 8 5 0 3479.32 3868.56 39.62 o 9 5 0 94.75 131.13 7.57 o 10 5 0 0.20 33.33 11.50 o 11 5 0 897.38 903.57 16.71 o 12 5 0 6949.80 6872.60 56.06 o 13 5 0 371.39 384.53 12.19 o 14 5 0 1996.59 1955.16 28.16 o 15 5 0 323.61 320.79 12.17 o 16 5 0 1074.40 1107.92 25.92 o 17 5 0 826.82 829.96 21.04 o 18 5 0 31.98 25.06 6.69 o 0 6 0 9648.11 9098.60 63.89 o 1 6 0 30280.05 29331.72 169.96 o 2 6 0 220.75 312.41 6.58 o 3 6 0 13033.91 13528.37 65.11 o 4 6 0 12974.47 14645.25 71.19 o 5 6 0 6626.96 6636.16 41.46 o 6 6 0 1703.03 1628.13 18.67 o 7 6 0 13252.00 12742.23 69.09 o 8 6 0 2514.69 2297.25 24.40 o 9 6 0 1583.94 1710.94 23.71 o 10 6 0 8.30 15.41 3.90 o 11 6 0 2970.18 3012.13 33.23 o 12 6 0 438.34 488.86 13.09 o 13 6 0 52.88 75.30 6.74 o 14 6 0 1377.74 1422.86 25.16 o 15 6 0 379.31 396.44 15.49 o 16 6 0 593.71 565.46 19.68 o 17 6 0 26.44 54.64 6.73 o 18 6 0 402.07 472.16 19.13 o 1 7 0 8670.68 8722.55 54.67 o 2 7 0 3136.57 3336.39 24.49 o 3 7 0 992.00 1290.14 15.37 o 4 7 0 4100.77 4449.08 32.52 o 5 7 0 958.03 916.07 13.82 o 6 7 0 1736.79 1730.35 20.01 o 7 7 0 5006.29 4841.45 37.24 o 8 7 0 83.32 76.46 6.85 o 9 7 0 25.35 10.32 3.36 o 10 7 0 924.70 945.13 20.16 o 11 7 0 1190.47 1090.92 22.54 o 12 7 0 1678.46 1736.13 24.61 o 13 7 0 51.29 45.39 5.73 o 14 7 0 115.06 91.25 8.19 o 15 7 0 423.18 458.74 14.80 o 16 7 0 9.99 20.08 8.29 o 17 7 0 235.55 202.11 13.34 o 0 8 0 4964.56 4660.40 42.64 o 1 8 0 31672.36 32569.45 136.35 o 2 8 0 466.60 550.93 11.71 o 3 8 0 670.53 812.23 12.58 o 4 8 0 146.96 132.08 6.53 o 5 8 0 17.45 10.60 2.89 o 6 8 0 196.00 185.55 7.50 o 7 8 0 3262.33 3348.09 30.81 o 8 8 0 7955.35 7997.30 53.67 o 9 8 0 3348.87 3297.35 32.50 o 10 8 0 1447.44 1405.93 23.41 o 11 8 0 424.23 391.27 15.01 o 12 8 0 112.27 68.10 7.77 o 13 8 0 1252.12 1185.81 21.26 o 14 8 0 752.60 735.01 23.07 o 15 8 0 4.01 2.03 4.45 o 16 8 0 44.99 54.84 6.96 o 17 8 0 262.61 240.67 16.95 o 1 9 0 21.53 131.41 5.26 o 2 9 0 3717.20 3931.56 38.76 o 3 9 0 799.10 643.86 11.31 o 4 9 0 1306.65 1397.04 17.57 o 5 9 0 33.08 79.73 10.64 o 6 9 0 562.29 599.36 12.60 o 7 9 0 6942.01 7205.10 50.78 o 8 9 0 1995.46 1998.11 24.73 o 9 9 0 26.89 11.33 3.76 o 10 9 0 70.61 94.50 7.33 o 11 9 0 689.89 669.68 17.32 o 12 9 0 108.55 110.33 10.45 o 13 9 0 139.85 163.96 10.25 o 14 9 0 16.24 17.71 5.77 o 15 9 0 641.98 662.21 22.10 o 16 9 0 489.58 499.29 15.42 o 0 10 0 1806.54 1839.37 30.41 o 1 10 0 4577.68 4276.65 30.64 o 2 10 0 1792.80 1850.75 21.22 o 3 10 0 856.81 749.74 15.32 o 4 10 0 214.91 239.87 11.21 o 5 10 0 5.71 58.39 6.80 o 6 10 0 692.11 890.09 15.68 o 7 10 0 565.55 681.22 16.25 o 8 10 0 2496.85 2491.25 28.84 o 9 10 0 1188.06 1236.95 20.42 o 10 10 0 1147.13 1009.90 19.16 o 11 10 0 2152.72 2149.71 33.46 o 12 10 0 4.16 -1.62 5.38 o 13 10 0 574.30 548.60 17.03 o 14 10 0 533.66 513.61 15.99 o 15 10 0 779.14 766.54 20.31 o 16 10 0 484.10 395.77 22.02 o 1 11 0 43.23 41.82 4.98 o 2 11 0 465.55 566.50 12.47 o 3 11 0 2084.36 2151.76 37.32 o 4 11 0 4336.85 4372.93 42.18 o 5 11 0 1248.17 1162.96 17.59 o 6 11 0 412.17 434.27 11.86 o 7 11 0 98.35 162.34 8.99 o 8 11 0 1941.90 1975.46 25.83 o 9 11 0 106.99 112.40 8.31 o 10 11 0 1197.76 1194.66 23.95 o 11 11 0 21.71 28.53 5.03 o 12 11 0 116.11 82.33 8.53 o 13 11 0 1225.84 1280.86 26.64 o 14 11 0 73.15 86.36 8.53 o 15 11 0 3.68 24.39 7.57 o 0 12 0 41.54 86.97 10.41 o 1 12 0 692.76 661.64 12.70 o 2 12 0 4440.25 4511.48 39.15 o 3 12 0 2098.37 1895.15 23.47 o 4 12 0 18.22 19.31 6.22 o 5 12 0 331.35 331.44 13.06 o 6 12 0 1277.16 1407.65 21.57 o 7 12 0 1222.09 1304.05 21.59 o 8 12 0 1393.37 1330.67 27.12 o 9 12 0 421.49 467.18 14.52 o 10 12 0 4.32 10.11 4.95 o 11 12 0 1417.26 1432.37 25.57 o 12 12 0 2237.04 2105.77 33.16 o 13 12 0 65.15 77.45 9.84 o 14 12 0 269.15 338.24 18.84 o 1 13 0 1177.82 1196.99 15.10 o 2 13 0 190.43 154.43 7.43 o 3 13 0 603.91 724.68 19.25 o 4 13 0 1735.96 1854.28 27.12 o 5 13 0 3291.52 3314.34 58.88 o 6 13 0 446.86 425.11 15.57 o 7 13 0 81.19 77.11 7.08 o 8 13 0 4.19 11.30 5.28 o 9 13 0 1212.68 1008.13 20.29 o 10 13 0 13.84 18.26 5.01 o 11 13 0 2.43 -1.44 7.06 o 12 13 0 4.49 0.01 8.74 o 13 13 0 1554.24 1624.83 35.10 o 0 14 0 1054.48 876.86 17.17 o 1 14 0 973.62 902.92 14.67 o 2 14 0 33.36 91.60 7.69 o 3 14 0 131.68 97.01 5.91 o 4 14 0 960.84 904.74 15.29 o 5 14 0 15.48 23.63 5.70 o 6 14 0 1694.83 1734.39 33.03 o 7 14 0 203.36 164.99 11.91 o 8 14 0 268.20 276.55 11.15 o 9 14 0 881.97 978.24 19.71 o 10 14 0 184.40 192.40 11.44 o 11 14 0 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483.98 612.41 30.20 o -13 0 1 4908.71 5069.31 106.59 o -11 0 1 6645.82 6416.34 105.75 o -9 0 1 16690.47 16442.81 179.53 o -7 0 1 4997.59 4786.47 44.84 o -5 0 1 51.06 48.64 4.77 o -3 0 1 8048.59 9337.33 57.98 o 3 0 1 3075.69 3239.42 32.64 o 5 0 1 17853.95 18432.26 288.57 o 7 0 1 25848.92 23421.05 152.91 o 9 0 1 197.93 247.44 13.88 o 11 0 1 1648.51 1650.67 69.06 o 13 0 1 1536.89 1734.46 45.35 o 15 0 1 783.78 864.91 56.20 o 17 0 1 1485.37 1462.37 37.30 o 19 0 1 177.11 173.72 18.22 o -19 1 1 413.55 443.97 31.44 o -18 1 1 5.79 6.02 6.61 o -17 1 1 30.05 31.21 6.43 o -16 1 1 1224.68 1322.66 25.80 o -15 1 1 161.80 188.39 13.46 o -14 1 1 25.19 42.03 7.66 o -13 1 1 1287.30 1296.33 27.53 o -12 1 1 9452.50 9087.58 64.70 o -11 1 1 1607.41 1558.75 22.43 o -10 1 1 1.40 4.93 2.99 o -9 1 1 63.53 60.90 5.12 o -8 1 1 3641.64 3402.24 32.55 o -7 1 1 2128.83 1984.79 21.58 o -6 1 1 1705.05 1570.85 18.77 o -5 1 1 785.61 875.34 23.90 o -4 1 1 26447.00 23978.99 206.32 o -3 1 1 695.87 750.63 8.38 o -2 1 1 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13.00 o -4 2 1 7441.54 6946.12 38.72 o -3 2 1 213.45 351.04 5.42 o -2 2 1 267.35 598.57 11.95 o 0 2 1 35.16 111.96 7.00 o 1 2 1 9874.73 10194.44 43.64 o 3 2 1 723.48 827.95 18.93 o 4 2 1 34584.71 36218.94 264.76 o 5 2 1 16597.12 16878.97 161.76 o 6 2 1 4693.31 4910.95 33.67 o 7 2 1 20057.97 18962.24 90.02 o 8 2 1 1692.66 1793.33 20.36 o 9 2 1 193.76 147.76 6.95 o 10 2 1 6882.85 6656.69 47.55 o 11 2 1 2839.41 2772.72 29.56 o 12 2 1 1859.57 1983.09 25.73 o 13 2 1 394.41 489.68 13.66 o 14 2 1 3856.91 3851.20 41.66 o 15 2 1 244.18 234.51 14.35 o 16 2 1 68.14 74.83 8.17 o 17 2 1 488.24 479.39 16.95 o 18 2 1 24.59 25.93 18.03 o 19 2 1 105.45 73.00 17.48 o -19 3 1 9.56 30.34 7.15 o -18 3 1 51.48 40.60 9.97 o -17 3 1 796.00 834.22 18.33 o -16 3 1 92.45 99.47 8.45 o -15 3 1 5199.96 5186.52 47.56 o -14 3 1 494.34 440.00 12.53 o -13 3 1 1599.72 1773.22 23.94 o -12 3 1 927.77 927.49 16.29 o -11 3 1 221.27 303.83 9.30 o -10 3 1 2146.19 2163.18 23.01 o -9 3 1 112.97 135.37 6.15 o -8 3 1 197.43 204.56 8.22 o -7 3 1 16876.20 17627.50 95.33 o -6 3 1 485.60 617.20 17.28 o -5 3 1 34207.93 33652.30 352.24 o -4 3 1 14665.97 13620.59 61.82 o -3 3 1 34878.69 34051.51 187.61 o -2 3 1 1391.30 1346.00 13.15 o -1 3 1 12534.46 13989.77 58.35 o 0 3 1 2815.50 2664.38 24.35 o 1 3 1 2820.39 2772.46 18.85 o 2 3 1 952.39 1142.77 31.62 o 3 3 1 4572.97 4361.53 50.30 o 4 3 1 6232.96 6509.52 42.18 o 5 3 1 2242.91 2277.05 20.80 o 6 3 1 1633.44 1584.50 20.96 o 7 3 1 1527.73 1869.30 21.82 o 8 3 1 1701.51 1627.79 19.52 o 9 3 1 819.34 919.66 18.42 o 10 3 1 1648.31 1671.86 21.73 o 11 3 1 1856.47 1810.04 23.72 o 12 3 1 1045.84 1197.42 20.02 o 13 3 1 2280.88 2263.71 28.78 o 14 3 1 19.15 24.28 5.15 o 15 3 1 825.45 800.21 18.38 o 16 3 1 43.84 71.14 8.78 o 17 3 1 287.58 324.43 14.97 o 18 3 1 318.86 307.94 18.52 o -18 4 1 30.96 42.28 10.81 o -17 4 1 105.90 122.37 8.65 o -16 4 1 2774.87 2797.50 34.05 o -15 4 1 180.52 186.62 10.39 o -14 4 1 341.77 380.74 11.79 o -13 4 1 50.28 62.14 5.91 o -12 4 1 948.05 935.90 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