#------------------------------------------------------------------------------ #$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $ #$Revision: 269238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108861.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_2108861 _cell_angle_alpha 90.000 _cell_angle_beta 129.719 _cell_angle_gamma 90.000 _cell_length_a 36.5907 _cell_length_b 3.8847 _cell_length_c 28.7594 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7208 _cod_data_source_file xk5085300Ksup6.hkl _cod_data_source_block 300K _shelx_title ' 300K in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 398.88 _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 14199.44 14190.28 97.90 o 6 0 0 497.51 511.57 57.12 o 8 0 0 1787.87 1640.61 43.47 o 10 0 0 7757.39 8050.18 88.18 o 12 0 0 14463.11 13918.86 139.55 o 14 0 0 10239.73 10255.45 120.26 o 16 0 0 10325.88 10357.99 121.62 o 18 0 0 3030.84 2865.58 71.68 o 20 0 0 248.52 275.70 40.97 o 22 0 0 140.45 113.44 65.96 o 24 0 0 42.09 16.60 65.69 o 26 0 0 1367.40 1508.21 78.72 o 28 0 0 166.45 152.42 64.03 o 30 0 0 1305.99 1245.76 142.99 o 32 0 0 561.73 695.26 140.50 o 34 0 0 1402.56 1542.21 162.62 o 36 0 0 385.44 302.74 300.47 o 1 1 0 775.87 749.48 44.23 o 3 1 0 4552.84 4585.35 50.25 o 5 1 0 1969.26 2069.90 34.11 o 7 1 0 48046.83 49447.78 195.77 o 9 1 0 839.71 814.84 28.53 o 11 1 0 18217.61 18365.49 134.06 o 13 1 0 2470.80 2498.06 37.40 o 15 1 0 5278.64 4877.63 124.44 o 17 1 0 5042.99 5414.55 179.07 o 19 1 0 5896.95 5569.38 155.08 o 21 1 0 596.64 681.72 51.31 o 23 1 0 4365.22 4521.74 90.77 o 25 1 0 4837.37 4917.56 94.55 o 27 1 0 5735.85 6032.16 98.97 o 29 1 0 1308.96 1278.32 80.59 o 31 1 0 2.35 58.88 81.53 o 33 1 0 27.07 53.33 118.57 o 35 1 0 378.95 391.88 210.43 o 37 1 0 252.23 782.84 342.91 o 0 2 0 5028.37 4624.01 151.21 o 2 2 0 25029.18 24843.64 292.29 o 4 2 0 5697.47 4822.91 363.67 o 6 2 0 3109.71 3043.74 190.10 o 8 2 0 13.38 27.94 32.38 o 10 2 0 3843.18 3671.74 137.91 o 12 2 0 866.40 866.75 37.17 o 14 2 0 4622.72 4278.40 110.21 o 16 2 0 285.98 291.35 33.63 o 18 2 0 2211.53 2021.89 79.23 o 20 2 0 1623.84 1510.56 70.86 o 22 2 0 414.39 374.14 36.28 o 24 2 0 80.11 78.19 51.53 o 26 2 0 351.31 382.75 78.79 o 28 2 0 246.81 236.04 77.34 o 30 2 0 452.47 347.04 81.17 o 32 2 0 608.75 848.46 120.98 o 34 2 0 4104.12 4931.92 334.50 o 1 3 0 355.92 299.39 37.34 o 3 3 0 177.57 164.70 40.25 o 5 3 0 4422.52 4325.27 86.18 o 7 3 0 423.26 404.20 46.13 o 9 3 0 22888.59 22641.02 299.27 o 11 3 0 356.60 463.51 53.89 o 13 3 0 1324.32 1364.48 64.85 o 15 3 0 1992.98 1828.59 144.36 o 17 3 0 535.32 566.07 57.34 o 19 3 0 1.31 -22.21 59.28 o 21 3 0 3048.51 3139.82 116.99 o 23 3 0 110.62 132.37 118.58 o 25 3 0 1531.12 1649.23 142.32 o 27 3 0 600.95 666.00 124.75 o 29 3 0 174.44 127.94 109.97 o 31 3 0 56.85 -74.39 218.56 o 0 4 0 1491.52 1367.63 222.38 o 2 4 0 4536.00 4810.50 222.43 o 4 4 0 514.13 499.32 62.39 o 6 4 0 2054.85 2210.80 96.90 o 8 4 0 10.71 1.00 75.56 o 10 4 0 775.87 810.54 98.59 o 12 4 0 135.34 81.35 86.14 o 14 4 0 390.51 379.50 87.23 o 16 4 0 690.03 580.76 96.89 o 18 4 0 564.57 578.23 113.22 o 20 4 0 92.13 60.44 131.70 o 22 4 0 179.98 132.34 136.28 o 24 4 0 2.89 57.70 254.15 o 26 4 0 0.00 74.54 334.86 o 1 5 0 232.85 192.60 173.09 o 3 5 0 27.54 15.78 200.21 o 5 5 0 6.23 28.34 193.97 o 7 5 0 99.42 193.39 330.08 o 9 5 0 0.35 164.50 210.14 o 11 5 0 94.36 133.93 241.85 o 13 5 0 245.19 310.37 259.21 o -37 1 1 19.32 104.33 313.71 o -35 1 1 106.72 168.11 131.05 o -33 1 1 151.38 107.04 99.99 o -31 1 1 514.18 584.91 89.28 o -29 1 1 3019.40 2882.39 103.96 o -27 1 1 4683.03 4557.00 78.78 o -25 1 1 102.28 127.15 45.05 o -23 1 1 1502.53 1381.37 47.10 o -21 1 1 761.59 711.62 34.45 o -19 1 1 22.72 46.87 26.93 o -17 1 1 39.23 16.03 27.75 o -15 1 1 240.45 236.18 26.08 o -13 1 1 11816.48 12053.56 100.95 o -11 1 1 1436.94 1537.19 34.76 o -9 1 1 10032.90 10710.24 77.03 o -7 1 1 14046.58 14218.91 69.61 o -5 1 1 45268.46 46652.46 128.53 o -3 1 1 3764.69 3840.60 45.47 o -1 1 1 7.27 49.20 41.54 o 1 1 1 4203.73 4446.97 60.91 o 3 1 1 740.22 689.48 35.24 o 5 1 1 38.17 36.05 28.54 o 7 1 1 4566.55 4629.06 49.03 o 9 1 1 23.40 11.61 24.16 o 11 1 1 8808.81 8554.00 79.94 o 13 1 1 10835.92 10930.00 100.06 o 15 1 1 8565.70 8266.55 104.15 o 17 1 1 2037.21 1962.22 35.20 o 19 1 1 289.23 223.90 33.48 o 21 1 1 4750.79 4564.10 90.86 o 23 1 1 2459.72 2635.88 82.16 o 25 1 1 145.35 160.75 41.80 o 27 1 1 27.88 21.26 59.15 o 29 1 1 19.69 63.13 62.63 o 31 1 1 346.42 212.91 101.32 o 33 1 1 752.69 556.18 126.20 o 35 1 1 681.77 1049.64 328.54 o -34 2 1 507.79 619.43 196.64 o -32 2 1 644.41 779.34 107.87 o -30 2 1 9.37 24.49 74.63 o -28 2 1 82.33 115.07 74.63 o -26 2 1 588.58 620.21 84.40 o -24 2 1 387.68 378.73 43.39 o -22 2 1 290.51 259.69 34.92 o -20 2 1 4931.75 4725.93 186.49 o -18 2 1 111.32 112.97 32.88 o -16 2 1 56.82 56.46 31.93 o -14 2 1 243.81 206.75 31.40 o -12 2 1 479.62 470.86 36.49 o -10 2 1 6.17 10.82 32.06 o -8 2 1 18056.51 17924.46 258.28 o -6 2 1 16.81 19.09 32.66 o -4 2 1 4412.50 4204.86 362.73 o -2 2 1 2913.08 3097.60 60.41 o 0 2 1 3447.64 3124.65 63.68 o 2 2 1 2740.60 2491.09 158.69 o 4 2 1 20809.20 20907.70 319.08 o 6 2 1 6083.60 5756.15 335.91 o 8 2 1 24.25 42.50 27.05 o 10 2 1 698.68 588.61 35.63 o 12 2 1 9041.60 9196.48 129.73 o 14 2 1 520.54 465.13 33.90 o 16 2 1 2833.19 2760.67 67.63 o 18 2 1 70.61 29.66 30.30 o 20 2 1 2157.05 2005.89 109.96 o 22 2 1 1605.75 1491.02 83.47 o 24 2 1 1766.39 1882.79 84.58 o 26 2 1 377.45 386.48 76.27 o 28 2 1 311.97 298.55 79.75 o 30 2 1 118.10 127.63 108.11 o 32 2 1 497.25 268.57 127.41 o -33 3 1 12.04 245.52 329.08 o -31 3 1 167.72 181.03 138.45 o -29 3 1 1.51 29.06 114.90 o -27 3 1 53.10 25.36 113.82 o -25 3 1 263.37 287.44 116.34 o 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50.90 87.30 o -14 4 1 2392.88 2221.57 135.50 o -12 4 1 499.38 495.56 90.10 o -10 4 1 641.60 507.17 90.58 o -8 4 1 7.82 39.74 80.10 o -6 4 1 8.18 54.82 60.73 o -4 4 1 1031.53 1024.15 76.94 o -2 4 1 18.62 -14.20 53.02 o 0 4 1 175.30 197.24 79.98 o 2 4 1 1308.14 1359.62 102.26 o 4 4 1 36.72 126.00 84.02 o 6 4 1 349.24 419.83 67.28 o 8 4 1 0.16 27.01 77.41 o 10 4 1 418.80 393.59 89.64 o 12 4 1 0.09 21.15 81.42 o 14 4 1 1009.28 1012.64 97.64 o 16 4 1 41.27 -31.48 80.89 o 18 4 1 566.55 604.53 120.42 o 20 4 1 28.12 -61.17 129.10 o 22 4 1 298.67 273.94 232.47 o 24 4 1 502.81 270.01 326.77 o -13 5 1 20.28 -131.57 240.73 o -11 5 1 346.25 576.70 191.28 o -9 5 1 973.59 1151.81 227.43 o -7 5 1 116.36 68.80 184.54 o -5 5 1 217.23 381.22 256.42 o -3 5 1 7.64 8.98 171.57 o -1 5 1 384.76 542.64 174.86 o 1 5 1 23.40 211.62 173.25 o 3 5 1 445.56 687.88 213.07 o 5 5 1 47.10 116.98 203.42 o 7 5 1 866.58 971.81 205.78 o 9 5 1 121.97 267.50 176.74 o 11 5 1 1.46 34.45 190.78 o -38 0 2 169.90 184.48 257.99 o 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641.80 523.87 33.10 o 14 2 2 5184.34 5183.58 66.26 o 16 2 2 2710.91 2770.18 55.49 o 18 2 2 611.65 587.63 49.45 o 20 2 2 52.80 29.68 39.83 o 22 2 2 1281.81 1154.56 66.18 o 24 2 2 385.35 351.43 74.20 o 26 2 2 68.45 161.10 74.87 o 28 2 2 2.24 45.93 75.28 o 30 2 2 3911.17 3899.99 178.16 o 32 2 2 1270.34 1469.48 320.11 o -33 3 2 1149.56 1172.66 240.07 o -31 3 2 58.31 195.90 120.74 o -29 3 2 1559.66 1708.33 149.28 o -27 3 2 621.11 789.02 127.20 o -25 3 2 1624.26 1679.81 141.95 o -23 3 2 59.22 25.77 64.18 o -21 3 2 1700.42 1780.38 101.98 o -19 3 2 1454.68 1515.79 74.35 o -17 3 2 721.88 775.06 61.49 o -15 3 2 706.42 669.24 60.86 o -13 3 2 2287.72 2186.88 74.78 o -11 3 2 2535.16 2464.16 82.41 o -9 3 2 1054.07 1082.64 46.03 o -7 3 2 2533.09 2484.83 83.37 o -5 3 2 477.33 465.28 52.39 o -3 3 2 322.66 289.29 42.64 o -1 3 2 158.06 157.95 29.39 o 1 3 2 1813.86 1871.56 62.16 o 3 3 2 1715.09 1689.92 70.99 o 5 3 2 6607.75 6517.69 107.18 o 7 3 2 1430.06 1349.99 60.44 o 9 3 2 368.78 354.69 48.66 o 11 3 2 750.04 699.34 55.58 o 13 3 2 5652.50 5420.01 101.11 o 15 3 2 14.58 13.47 48.14 o 17 3 2 196.33 153.00 59.27 o 19 3 2 3152.79 3235.75 118.69 o 21 3 2 126.41 64.43 120.06 o 23 3 2 1793.37 1742.28 160.41 o 25 3 2 12.44 2.11 96.25 o 27 3 2 103.68 82.32 104.85 o 29 3 2 2.21 48.72 129.16 o -26 4 2 1302.89 1137.55 319.29 o -24 4 2 8.64 157.94 167.44 o -22 4 2 695.01 885.82 166.55 o -20 4 2 301.87 374.48 148.46 o -18 4 2 939.27 1067.95 113.46 o -16 4 2 7.43 -7.92 86.69 o -14 4 2 3633.94 3745.06 163.65 o -12 4 2 539.50 376.45 91.58 o -10 4 2 980.74 1031.45 110.11 o -8 4 2 655.61 558.46 93.07 o -6 4 2 375.08 397.70 72.52 o -4 4 2 73.76 62.57 63.26 o -2 4 2 4404.51 4616.93 122.15 o 0 4 2 336.22 335.56 84.93 o 2 4 2 761.30 822.94 97.70 o 4 4 2 112.23 83.23 82.84 o 6 4 2 85.32 99.17 83.99 o 8 4 2 20.24 62.08 66.63 o 10 4 2 102.78 124.30 69.07 o 12 4 2 27.30 27.54 76.21 o 14 4 2 0.18 -51.92 78.91 o 16 4 2 207.13 251.09 105.15 o 18 4 2 169.59 86.15 159.58 o 20 4 2 433.85 495.74 179.85 o 22 4 2 38.87 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