#------------------------------------------------------------------------------ #$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $ #$Revision: 269238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108858.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_2108858 _cell_angle_alpha 90.000 _cell_angle_beta 129.598 _cell_angle_gamma 90.000 _cell_length_a 36.5341 _cell_length_b 3.8418 _cell_length_c 28.6559 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7185 _cod_data_source_file xk5085150Ksup3.hkl _cod_data_source_block 150K _shelx_title ' 150K in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 405.78 _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 13054.99 13587.69 228.36 o 6 0 0 436.22 482.00 63.57 o 8 0 0 2186.57 2039.81 49.65 o 10 0 0 8380.79 8891.44 89.20 o 12 0 0 16015.41 15470.20 166.34 o 14 0 0 11441.82 11382.81 82.27 o 16 0 0 13266.62 13581.47 143.33 o 18 0 0 4330.92 4093.97 111.45 o 20 0 0 224.81 238.03 46.28 o 22 0 0 355.81 304.22 81.19 o 24 0 0 125.63 120.84 79.19 o 26 0 0 2453.63 2570.80 97.60 o 28 0 0 343.00 218.41 78.97 o 30 0 0 2212.50 1948.10 171.10 o 32 0 0 998.43 914.25 153.59 o 34 0 0 2724.51 3196.59 207.24 o 36 0 0 1056.03 1193.19 371.32 o 1 1 0 723.61 672.48 50.03 o 3 1 0 5228.93 5247.64 60.50 o 5 1 0 2225.14 2374.11 39.70 o 7 1 0 52145.76 55000.23 181.53 o 9 1 0 1039.59 1018.96 35.24 o 11 1 0 20366.32 21071.92 170.31 o 13 1 0 2952.58 3062.82 48.27 o 15 1 0 6157.42 5837.67 133.68 o 17 1 0 5983.93 6456.92 96.50 o 19 1 0 7619.39 7371.80 132.78 o 21 1 0 876.47 974.77 60.11 o 23 1 0 7165.23 6794.67 169.38 o 25 1 0 6562.14 6250.80 121.09 o 27 1 0 8172.81 7794.42 168.18 o 29 1 0 2089.43 1901.83 94.46 o 31 1 0 11.19 13.48 95.66 o 33 1 0 11.09 52.35 143.64 o 35 1 0 784.82 862.25 266.73 o 37 1 0 560.10 563.07 384.74 o 0 2 0 5672.80 5247.12 134.56 o 2 2 0 27876.35 28221.17 399.63 o 4 2 0 6346.44 5823.50 92.20 o 6 2 0 4069.18 4152.04 243.12 o 8 2 0 4.86 25.49 37.60 o 10 2 0 4896.20 4926.96 147.52 o 12 2 0 1102.47 1141.85 44.22 o 14 2 0 5954.54 5995.71 88.85 o 16 2 0 395.11 386.13 39.93 o 18 2 0 3413.82 3210.34 97.34 o 20 2 0 1591.01 1399.81 76.69 o 22 2 0 396.66 288.84 47.17 o 24 2 0 137.55 95.39 59.29 o 26 2 0 963.91 828.77 91.30 o 28 2 0 527.03 565.11 92.40 o 30 2 0 768.92 611.76 93.83 o 32 2 0 1530.12 1766.30 153.16 o 34 2 0 8002.12 8495.41 587.24 o 1 3 0 379.12 319.85 44.67 o 3 3 0 283.65 252.61 48.65 o 5 3 0 6420.36 5625.94 379.41 o 7 3 0 796.84 720.52 58.12 o 9 3 0 34516.93 34210.99 648.49 o 11 3 0 513.53 539.62 62.76 o 13 3 0 2131.97 2076.75 98.58 o 15 3 0 2211.76 1995.92 154.38 o 17 3 0 1016.35 954.05 70.50 o 19 3 0 0.66 56.22 76.01 o 21 3 0 5302.76 5075.79 180.22 o 23 3 0 286.54 291.56 133.89 o 25 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36.46 33.04 o -17 1 1 112.26 61.33 33.04 o -15 1 1 246.18 247.27 30.95 o -13 1 1 13347.35 13633.58 148.53 o -11 1 1 1913.23 2074.70 40.93 o -9 1 1 9572.49 10492.81 64.73 o -7 1 1 13962.98 14610.56 85.52 o -5 1 1 48912.35 51913.61 152.03 o -3 1 1 3927.30 3983.87 51.70 o -1 1 1 4.49 8.45 49.50 o 1 1 1 4632.23 5136.76 73.69 o 3 1 1 540.57 468.98 38.93 o 5 1 1 47.05 49.63 33.43 o 7 1 1 4726.90 4788.60 51.66 o 9 1 1 9.85 12.63 29.57 o 11 1 1 10023.79 9979.48 68.17 o 13 1 1 12382.35 12807.72 114.29 o 15 1 1 11387.07 11189.74 129.84 o 17 1 1 2852.07 2774.95 48.03 o 19 1 1 507.15 437.71 43.38 o 21 1 1 6858.01 6285.70 303.22 o 23 1 1 3544.26 3548.76 87.85 o 25 1 1 461.95 452.71 58.47 o 27 1 1 2.51 31.06 53.38 o 29 1 1 137.92 192.92 71.95 o 31 1 1 743.82 642.58 120.64 o 33 1 1 1792.79 1656.96 167.60 o 35 1 1 1744.29 1552.20 435.56 o -34 2 1 1312.68 1083.98 269.33 o -32 2 1 1526.11 1589.07 132.84 o -30 2 1 1.31 -5.35 85.01 o -28 2 1 226.58 237.22 82.99 o -26 2 1 1302.84 1322.93 105.83 o -24 2 1 901.88 852.24 55.42 o -22 2 1 550.83 400.99 44.33 o -20 2 1 6563.90 6423.19 103.37 o -18 2 1 137.28 115.97 38.30 o -16 2 1 127.08 113.32 37.65 o -14 2 1 222.38 181.61 37.69 o -12 2 1 650.70 651.76 43.03 o -10 2 1 0.93 29.05 38.27 o -8 2 1 22507.21 23144.79 279.55 o -6 2 1 1.18 -6.21 38.82 o -4 2 1 5070.73 5022.78 389.28 o -2 2 1 3238.86 3642.97 80.66 o 0 2 1 4239.19 3824.97 72.87 o 2 2 1 3376.20 3234.83 187.74 o 4 2 1 23561.45 24282.07 269.39 o 6 2 1 7593.75 7664.88 92.30 o 8 2 1 7.38 2.72 31.61 o 10 2 1 1158.43 1016.51 49.68 o 12 2 1 11269.29 12275.76 137.01 o 14 2 1 536.62 441.79 38.88 o 16 2 1 3980.88 3947.96 84.40 o 18 2 1 32.76 29.94 37.69 o 20 2 1 3509.55 2951.06 204.39 o 22 2 1 2810.49 2293.55 208.01 o 24 2 1 3190.45 3094.96 104.83 o 26 2 1 897.26 889.52 92.60 o 28 2 1 1029.01 1009.76 100.02 o 30 2 1 514.59 504.01 100.43 o 32 2 1 1300.22 1135.02 165.37 o -33 3 1 128.37 184.47 345.37 o -31 3 1 512.58 513.69 145.67 o -29 3 1 17.90 35.12 123.18 o -27 3 1 82.45 91.60 123.18 o -25 3 1 653.13 556.60 129.65 o -23 3 1 562.28 533.76 141.28 o -21 3 1 891.14 803.48 90.02 o -19 3 1 1752.68 1753.37 83.72 o -17 3 1 36.74 -0.82 58.27 o -15 3 1 1048.70 959.26 70.45 o -13 3 1 35.36 0.37 52.85 o -11 3 1 6946.75 6586.64 114.75 o -9 3 1 1688.21 1583.62 68.19 o -7 3 1 6.54 161.77 59.19 o -5 3 1 288.24 193.60 48.99 o -3 3 1 538.31 433.01 63.83 o -1 3 1 66.31 73.77 39.43 o 1 3 1 428.56 365.59 46.54 o 3 3 1 0.11 -15.14 58.83 o 5 3 1 5260.85 5033.01 208.89 o 7 3 1 9534.77 9244.62 189.61 o 9 3 1 176.13 164.96 56.92 o 11 3 1 1631.38 1469.93 71.91 o 13 3 1 5.26 5.52 52.77 o 15 3 1 1703.39 1745.43 76.90 o 17 3 1 10278.87 10756.37 223.12 o 19 3 1 477.92 461.52 82.23 o 21 3 1 1433.56 1319.86 142.00 o 23 3 1 1993.36 2122.18 178.47 o 25 3 1 950.34 987.47 144.80 o 27 3 1 118.41 113.59 111.24 o 29 3 1 1045.33 1201.22 150.74 o 31 3 1 3267.95 4006.80 644.85 o -22 4 1 2084.05 2051.55 208.40 o -20 4 1 657.07 589.21 153.42 o -18 4 1 6356.81 6672.05 291.73 o -16 4 1 133.15 67.06 102.31 o -14 4 1 5264.64 4970.20 405.10 o -12 4 1 688.96 722.81 117.44 o -10 4 1 874.96 687.94 111.48 o -8 4 1 19.52 56.52 91.82 o -6 4 1 6.04 44.15 75.85 o -4 4 1 1826.34 1617.29 171.06 o -2 4 1 55.09 53.47 94.21 o 0 4 1 365.08 310.44 96.46 o 2 4 1 2250.40 2571.96 188.02 o 4 4 1 78.33 64.15 133.40 o 6 4 1 379.42 446.79 138.59 o 8 4 1 61.55 112.70 128.21 o 10 4 1 550.30 550.91 102.11 o 12 4 1 0.42 21.74 96.62 o 14 4 1 1831.68 1952.19 152.05 o 16 4 1 60.59 35.67 94.95 o 18 4 1 953.46 1277.29 207.21 o 20 4 1 2.13 57.06 177.81 o 22 4 1 594.32 554.99 227.05 o 24 4 1 1320.22 1437.85 364.50 o -13 5 1 76.52 1.88 308.04 o -11 5 1 789.61 860.05 224.64 o -9 5 1 2402.68 2596.76 287.78 o -7 5 1 119.42 381.71 257.13 o -5 5 1 401.32 308.10 213.81 o -3 5 1 7.17 -182.29 229.88 o -1 5 1 693.34 991.06 247.88 o 1 5 1 33.13 -51.00 314.24 o 3 5 1 933.96 1242.47 250.77 o 5 5 1 121.16 53.41 223.55 o 7 5 1 1857.16 2546.05 623.41 o 9 5 1 62.03 -76.80 206.65 o 11 5 1 32.83 -299.96 299.96 o -38 0 2 553.43 298.52 330.74 o -36 0 2 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12 2 2 1253.51 1092.41 42.91 o 14 2 2 6514.86 6706.68 78.73 o 16 2 2 4437.72 4566.58 93.74 o 18 2 2 751.07 610.87 57.63 o 20 2 2 55.31 51.35 49.02 o 22 2 2 1970.39 1764.01 96.77 o 24 2 2 953.59 908.35 103.10 o 26 2 2 206.40 289.35 92.79 o 28 2 2 1.18 14.68 91.42 o 30 2 2 7378.79 7433.27 229.33 o 32 2 2 2536.54 2317.88 397.75 o -33 3 2 2990.35 3704.24 334.54 o -31 3 2 55.12 28.35 126.77 o -29 3 2 3869.27 4243.44 201.05 o -27 3 2 934.90 973.29 136.30 o -25 3 2 3375.06 3440.89 226.30 o -23 3 2 174.56 105.31 75.49 o -21 3 2 2691.53 2725.05 122.08 o -19 3 2 2808.90 2921.42 110.08 o -17 3 2 1473.64 1574.22 87.74 o -15 3 2 1035.42 904.74 86.82 o -13 3 2 3930.05 3784.93 101.98 o -11 3 2 4259.09 4014.76 145.73 o -9 3 2 1442.88 1460.10 84.56 o -7 3 2 3117.26 2786.64 143.80 o -5 3 2 678.52 596.83 64.01 o -3 3 2 365.08 304.51 53.59 o -1 3 2 227.06 172.46 40.07 o 1 3 2 2233.69 2052.80 123.41 o 3 3 2 2333.63 2465.10 91.57 o 5 3 2 9608.99 9289.73 213.76 o 7 3 2 1557.03 1455.00 68.28 o 9 3 2 529.49 565.22 59.96 o 11 3 2 1077.83 913.15 65.73 o 13 3 2 7974.06 8038.61 159.17 o 15 3 2 16.08 45.34 58.27 o 17 3 2 90.19 147.21 67.96 o 19 3 2 5110.00 5112.58 204.30 o 21 3 2 182.84 166.68 128.20 o 23 3 2 3044.30 3130.73 202.53 o 25 3 2 3.07 30.41 120.44 o 27 3 2 378.35 364.46 118.29 o 29 3 2 15.16 151.28 138.82 o -24 4 2 83.29 187.17 187.18 o -22 4 2 1823.78 2137.00 273.26 o -20 4 2 322.55 343.58 153.10 o -18 4 2 2296.07 2388.61 148.18 o -16 4 2 0.09 -11.86 100.76 o -14 4 2 5387.67 5153.33 272.09 o -12 4 2 1197.54 956.19 116.12 o -10 4 2 1842.18 1815.47 132.27 o -8 4 2 777.58 663.96 91.39 o -6 4 2 648.62 612.51 88.70 o -4 4 2 185.27 204.07 76.97 o -2 4 2 7633.20 7098.21 574.77 o 0 4 2 440.81 371.33 105.19 o 2 4 2 1403.46 1454.98 169.57 o 4 4 2 152.40 121.48 99.90 o 6 4 2 142.36 57.36 100.06 o 8 4 2 53.04 46.50 128.84 o 10 4 2 218.20 157.74 131.39 o 12 4 2 60.03 67.28 110.30 o 14 4 2 0.70 -36.91 112.02 o 16 4 2 274.38 208.42 144.52 o 18 4 2 392.15 434.22 184.89 o 20 4 2 787.40 700.69 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170.00 o -24 0 28 681.38 728.27 279.19 o -22 0 28 6054.01 5735.34 675.49 o -20 0 28 7142.40 7157.24 310.45 o -18 0 28 2582.78 2494.60 152.03 o -16 0 28 1202.02 1174.66 121.70 o -14 0 28 750.79 675.01 108.42 o -12 0 28 7133.89 7352.53 566.65 o -10 0 28 20.72 92.82 227.82 o -8 0 28 11511.96 11909.68 1059.81 o -6 0 28 184.07 342.07 238.61 o -4 0 28 3814.63 4557.59 353.80 o -2 0 28 262.49 222.12 235.15 o 0 0 28 1694.74 1510.65 300.20 o 2 0 28 169.45 34.92 302.84 o 4 0 28 1264.57 1380.21 363.85 o -49 1 28 11.02 -66.22 397.31 o -47 1 28 20.58 228.86 366.10 o -45 1 28 2130.62 2238.02 440.88 o -43 1 28 359.36 349.13 185.66 o -41 1 28 1957.01 1979.43 144.78 o -39 1 28 1178.30 1094.70 127.02 o -37 1 28 58.10 108.83 112.37 o -35 1 28 1587.97 1787.16 147.49 o -33 1 28 2824.90 2482.95 177.97 o -31 1 28 1458.68 1343.19 152.97 o -29 1 28 961.57 752.62 143.11 o -27 1 28 1175.67 1260.09 150.10 o -25 1 28 0.11 24.66 110.59 o -23 1 28 14042.18 13346.69 683.55 o -21 1 28 460.95 368.03 94.11 o -19 1 28 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