#------------------------------------------------------------------------------ #$Date: 2019-11-13 07:35:44 +0200 (Wed, 13 Nov 2019) $ #$Revision: 227693 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021816.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_2021816 _cell_angle_alpha 90.000 _cell_angle_beta 92.567 _cell_angle_gamma 90.000 _cell_length_a 18.8036 _cell_length_b 5.7923 _cell_length_c 24.5228 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7235 _cod_data_source_file jx3047ptfh_abs_twin1_hklf4sup2.hkl _cod_data_source_block ptfh_abs_twin1_hklf4 _shelx_title ' ptfh_abs_twin1_hklf4_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 329.15 _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 8 0 0 7507.66 7452.92 88.43 o 14 0 0 11190.12 12280.10 146.72 o 18 0 0 8126.84 8332.55 662.34 o 20 0 0 2952.90 4116.47 136.11 o 22 0 0 7289.23 7855.49 206.38 o 24 0 0 217.66 303.63 98.62 o 1 1 0 9424.49 8648.30 456.69 o 3 1 0 16670.77 17424.37 535.76 o 5 1 0 9150.92 9606.77 262.61 o 7 1 0 51387.87 58381.75 1944.21 o 9 1 0 17.44 34.44 22.31 o 11 1 0 6360.60 7836.36 530.24 o 13 1 0 2006.77 1995.40 280.52 o 15 1 0 213.23 153.04 35.02 o 17 1 0 3434.91 3436.62 636.82 o 19 1 0 1499.12 1243.34 124.77 o 21 1 0 50.24 43.59 81.50 o 23 1 0 20.78 3.89 91.06 o 0 2 0 1223.31 898.33 77.98 o 2 2 0 16945.70 17131.69 317.68 o 4 2 0 5038.51 6145.76 174.47 o 6 2 0 2881.10 2614.95 117.24 o 8 2 0 4994.36 5580.78 144.31 o 10 2 0 16290.92 17327.71 442.87 o 12 2 0 287.35 402.10 36.67 o 14 2 0 1632.96 1953.07 148.43 o 16 2 0 213.20 154.33 41.03 o 18 2 0 495.70 453.69 38.97 o 20 2 0 1949.01 2300.18 154.67 o 22 2 0 132.31 187.84 62.07 o 1 3 0 9934.53 9293.34 168.73 o 3 3 0 20430.39 21077.56 515.63 o 5 3 0 20120.28 21006.30 461.69 o 7 3 0 1785.54 1718.41 47.24 o 9 3 0 1036.23 1117.15 37.33 o 11 3 0 4309.91 4248.59 121.74 o 13 3 0 1267.12 1337.20 47.61 o 15 3 0 5138.71 4997.46 195.14 o 17 3 0 2789.83 2678.69 137.31 o 19 3 0 3810.48 3828.59 400.26 o 21 3 0 294.08 431.34 79.24 o 0 4 0 210.66 76.77 68.58 o 2 4 0 1071.08 1067.14 159.85 o 4 4 0 546.89 342.04 261.50 o 6 4 0 21.40 238.50 75.63 o 8 4 0 3845.45 3447.72 348.58 o 10 4 0 1659.88 1784.18 175.88 o 12 4 0 950.90 779.51 238.20 o 14 4 0 246.23 170.77 78.77 o 16 4 0 421.77 372.76 99.20 o 18 4 0 356.35 458.00 65.52 o 20 4 0 7.33 13.16 62.70 o 1 5 0 326.26 337.37 41.64 o 3 5 0 2095.28 1603.43 288.24 o 5 5 0 7600.58 7307.56 377.83 o 7 5 0 1959.34 1297.05 107.39 o 9 5 0 8868.58 5758.52 1165.73 o 11 5 0 3.62 77.92 95.52 o 13 5 0 3285.43 2710.29 124.04 o 2 6 0 419.03 393.11 50.20 o 4 6 0 685.80 542.68 208.74 o 6 6 0 139.30 438.38 72.68 o 8 6 0 62.56 74.15 65.54 o 10 6 0 437.37 99.04 100.19 o 12 6 0 1.70 -94.21 94.21 o 1 7 0 249.72 456.76 88.33 o 3 7 0 35.42 225.67 58.96 o 5 7 0 400.44 537.10 89.48 o 7 7 0 800.28 1113.27 97.57 o -23 1 1 1498.18 2002.21 124.25 o -21 1 1 93.33 -19.11 80.97 o -19 1 1 137.14 119.76 42.88 o -17 1 1 99.24 252.53 105.97 o -15 1 1 239.04 236.83 57.85 o -13 1 1 104.60 138.86 78.72 o -11 1 1 4058.42 4784.54 109.02 o -9 1 1 73.68 80.72 18.42 o -7 1 1 1933.99 2131.71 116.61 o -5 1 1 3005.70 3081.25 87.46 o -3 1 1 37247.63 43066.05 1539.23 o -1 1 1 2845.40 2515.85 84.10 o 1 1 1 14150.44 12838.32 167.21 o 3 1 1 77238.49 81282.98 3366.78 o 5 1 1 1324.62 1549.09 88.63 o 7 1 1 16814.89 18684.84 866.20 o 9 1 1 19281.29 21365.34 1691.57 o 11 1 1 7117.30 7532.14 778.46 o 13 1 1 104.02 133.32 31.77 o 15 1 1 78.95 92.16 33.53 o 17 1 1 5916.16 6028.05 1555.17 o 19 1 1 5741.74 5785.73 1032.51 o 21 1 1 759.14 964.55 98.09 o 23 1 1 1640.83 1495.67 122.98 o -22 2 1 9.64 20.87 53.90 o -20 2 1 35.42 140.05 52.53 o -18 2 1 56.99 61.07 33.41 o -16 2 1 994.66 843.84 110.94 o -14 2 1 1241.46 1537.14 65.20 o -12 2 1 521.71 697.53 87.75 o -10 2 1 607.91 1854.71 258.39 o -8 2 1 4462.28 4763.81 100.56 o -6 2 1 2588.61 3022.75 47.78 o -4 2 1 8342.80 9869.11 249.77 o -2 2 1 18830.31 19327.16 364.55 o 0 2 1 3094.31 3072.04 69.68 o 2 2 1 6630.86 6769.34 192.81 o 4 2 1 3160.86 3362.32 68.17 o 6 2 1 12159.81 12903.67 299.30 o 8 2 1 1966.80 2102.26 99.78 o 10 2 1 45.38 730.05 114.22 o 12 2 1 3554.83 3789.94 163.26 o 14 2 1 3136.46 3535.37 216.51 o 16 2 1 334.94 360.29 40.78 o 18 2 1 116.62 119.33 32.24 o 20 2 1 3190.29 3623.36 575.12 o 22 2 1 2913.89 2798.66 318.29 o 24 2 1 167.68 163.63 100.82 o -21 3 1 1848.02 1914.65 73.39 o -19 3 1 1104.51 1611.00 235.93 o -17 3 1 323.99 645.40 102.51 o -15 3 1 64.07 671.27 320.96 o -13 3 1 565.17 735.07 154.76 o -11 3 1 1005.43 1097.54 47.04 o -9 3 1 8.37 9.63 19.74 o -7 3 1 67.39 545.23 85.58 o -5 3 1 4091.87 5712.60 332.76 o -3 3 1 6001.86 7420.55 211.77 o -1 3 1 1662.38 2281.38 345.44 o 1 3 1 1894.41 2060.80 251.34 o 3 3 1 54.32 2071.25 549.93 o 5 3 1 2642.96 4687.40 556.61 o 7 3 1 43.39 173.86 21.03 o 9 3 1 1368.65 1416.48 52.75 o 11 3 1 805.51 1196.72 145.22 o 13 3 1 1354.64 1601.89 93.89 o 15 3 1 53.25 484.36 241.82 o 17 3 1 2096.26 2553.48 420.76 o 19 3 1 259.17 1236.66 534.97 o 21 3 1 2724.58 2819.81 91.61 o 23 3 1 15.30 -95.89 95.89 o -20 4 1 1.98 -7.13 59.09 o -18 4 1 50.02 45.06 47.73 o -16 4 1 1584.87 1563.67 205.27 o -14 4 1 60.86 5.36 72.99 o -12 4 1 2683.24 2792.24 270.81 o -10 4 1 3830.45 3980.72 128.24 o -8 4 1 1249.93 1482.11 163.88 o -6 4 1 919.51 774.25 52.08 o -4 4 1 1148.25 1049.06 36.06 o -2 4 1 462.68 522.37 103.07 o 0 4 1 5921.60 5337.64 195.45 o 2 4 1 8646.28 7928.06 213.76 o 4 4 1 12894.74 12438.10 933.78 o 6 4 1 2584.56 2254.95 144.26 o 8 4 1 1799.23 1778.81 211.83 o 10 4 1 205.85 251.47 39.27 o 12 4 1 3019.11 2956.47 361.45 o 14 4 1 695.48 667.46 78.87 o 16 4 1 1468.07 1378.31 188.15 o 18 4 1 406.64 376.33 64.70 o 20 4 1 995.21 835.27 75.46 o -11 5 1 427.89 405.75 48.87 o -9 5 1 1325.01 2115.99 869.51 o -7 5 1 253.60 28.71 374.10 o -5 5 1 1131.56 984.58 252.53 o -3 5 1 8.48 -0.21 29.93 o -1 5 1 812.11 665.25 74.73 o 1 5 1 179.60 193.46 43.90 o 3 5 1 714.66 554.90 73.52 o 5 5 1 1270.62 861.31 100.61 o 7 5 1 897.98 541.51 89.80 o 9 5 1 232.51 221.60 75.51 o 11 5 1 1586.93 1488.95 479.18 o 13 5 1 1.09 -30.23 52.58 o 15 5 1 109.96 101.45 77.51 o -10 6 1 123.57 -28.78 86.96 o -8 6 1 16.45 3.61 48.67 o -6 6 1 864.29 846.40 83.29 o -4 6 1 0.50 -40.13 45.25 o -2 6 1 346.53 168.99 72.68 o 2 6 1 744.95 670.69 54.72 o 4 6 1 65.18 121.22 125.73 o 6 6 1 71.87 130.86 67.22 o 8 6 1 180.59 155.75 81.29 o 10 6 1 495.08 233.47 103.56 o 12 6 1 1662.91 1169.98 126.24 o -7 7 1 17.90 158.69 77.82 o -5 7 1 240.26 468.94 85.39 o -3 7 1 763.62 1031.94 105.45 o -1 7 1 488.83 603.48 93.16 o 1 7 1 26.98 56.46 58.78 o 3 7 1 427.15 459.49 87.80 o 5 7 1 15.22 316.23 76.35 o 7 7 1 811.16 1320.07 107.44 o -24 0 2 41.15 -23.53 90.32 o -20 0 2 5469.83 7539.78 182.01 o -18 0 2 19.80 66.69 75.09 o -8 0 2 4406.95 3392.22 105.66 o 4 0 2 17788.96 20285.20 2335.03 o 6 0 2 15688.26 19164.63 2196.12 o 8 0 2 13100.00 13764.10 88.52 o 10 0 2 201.04 273.28 26.73 o 12 0 2 118.18 107.34 35.81 o 14 0 2 138.85 151.76 61.86 o 20 0 2 1123.61 1072.00 106.60 o 22 0 2 42.64 7.67 89.17 o 24 0 2 484.41 592.66 101.14 o -23 1 2 5.76 5.67 87.80 o -21 1 2 306.75 207.56 51.41 o -19 1 2 409.53 528.67 237.31 o -17 1 2 3797.33 3481.89 466.94 o -15 1 2 0.63 69.96 54.40 o -13 1 2 2043.80 2381.66 95.36 o -11 1 2 7620.50 9370.90 1209.15 o -9 1 2 428.69 379.27 24.39 o -7 1 2 355.44 506.26 30.01 o -5 1 2 2472.26 3296.91 181.88 o -3 1 2 6246.92 6564.33 231.96 o -1 1 2 4650.09 4331.30 61.07 o 1 1 2 18428.42 16795.48 349.48 o 3 1 2 1655.15 1901.81 96.88 o 5 1 2 153.32 174.89 14.71 o 7 1 2 10978.96 13814.61 757.76 o 9 1 2 1197.87 1439.47 114.33 o 11 1 2 3425.80 3606.34 236.04 o 13 1 2 0.65 26.17 26.68 o 15 1 2 32.51 44.74 33.56 o 17 1 2 1598.38 1601.92 408.39 o 19 1 2 3.04 109.02 78.87 o 21 1 2 77.18 -34.57 60.19 o 23 1 2 842.47 964.55 109.86 o -24 2 2 3026.01 1737.23 159.32 o -22 2 2 1589.03 1765.07 109.91 o -20 2 2 2731.86 3475.24 641.18 o -18 2 2 335.98 384.64 53.41 o -16 2 2 1.03 110.98 39.94 o -14 2 2 3728.57 4074.06 427.54 o -12 2 2 2272.67 2491.30 305.20 o -10 2 2 7520.20 8769.05 66.17 o -8 2 2 1313.54 1571.74 44.43 o -6 2 2 3739.56 4038.74 69.18 o -4 2 2 135.79 672.98 93.16 o -2 2 2 22368.35 23584.61 365.79 o 0 2 2 339.45 590.40 32.03 o 2 2 2 4899.99 5667.39 299.65 o 4 2 2 3257.93 3560.56 28.76 o 6 2 2 301.72 857.12 60.73 o 8 2 2 638.68 719.20 20.94 o 10 2 2 107.11 182.52 29.58 o 12 2 2 2215.60 2727.91 105.29 o 14 2 2 48.23 102.53 48.96 o 16 2 2 192.95 275.65 75.71 o 18 2 2 222.09 261.70 56.07 o 20 2 2 1096.63 1334.64 347.79 o 22 2 2 521.10 513.99 184.16 o 24 2 2 1132.63 812.37 126.03 o -23 3 2 751.63 619.13 115.63 o -21 3 2 8.89 217.84 51.96 o -19 3 2 1557.24 1838.36 66.24 o -17 3 2 793.84 955.04 73.66 o -15 3 2 1965.24 2234.94 71.96 o -13 3 2 1880.27 2180.26 122.25 o -11 3 2 1000.45 1136.98 42.37 o -9 3 2 71.94 83.29 18.23 o -7 3 2 4269.53 4384.15 97.66 o -5 3 2 5811.95 6087.62 160.24 o -3 3 2 2825.06 3505.52 149.85 o -1 3 2 855.35 811.42 51.45 o 1 3 2 943.27 1076.35 50.90 o 3 3 2 449.80 839.01 41.88 o 5 3 2 7.27 268.37 51.08 o 7 3 2 2484.72 2656.95 113.32 o 9 3 2 856.34 1177.81 70.79 o 11 3 2 110.41 151.78 32.57 o 13 3 2 2126.02 2289.54 279.65 o 15 3 2 763.65 770.36 46.44 o 17 3 2 0.04 360.20 199.96 o 19 3 2 1.06 -46.21 68.25 o 21 3 2 2031.60 2043.83 226.12 o 23 3 2 224.08 170.98 97.36 o -20 4 2 245.23 179.49 66.43 o -18 4 2 528.05 435.38 84.40 o -16 4 2 779.66 768.21 299.43 o -14 4 2 79.68 102.39 47.75 o -12 4 2 3547.68 3411.86 117.73 o -10 4 2 1453.84 1559.71 127.60 o -8 4 2 79.97 152.19 40.04 o -6 4 2 703.10 762.47 68.62 o -4 4 2 252.74 249.52 84.94 o -2 4 2 152.60 255.55 48.57 o 0 4 2 936.34 1043.66 123.00 o 2 4 2 187.62 1179.13 730.17 o 4 4 2 8284.47 9276.05 1003.03 o 6 4 2 3884.68 3985.38 204.32 o 8 4 2 306.00 209.36 98.06 o 10 4 2 157.54 174.90 40.69 o 12 4 2 6.05 -170.10 430.66 o 14 4 2 1383.14 1048.81 77.77 o 16 4 2 1.34 60.33 44.70 o 18 4 2 62.68 37.64 59.30 o 20 4 2 1.28 56.71 87.38 o -11 5 2 301.72 330.22 53.14 o -9 5 2 669.34 654.41 283.20 o -7 5 2 936.67 837.02 55.10 o -5 5 2 975.96 1116.20 113.11 o -3 5 2 187.18 137.68 44.16 o -1 5 2 666.00 740.37 101.77 o 1 5 2 452.69 499.89 28.62 o 3 5 2 1571.09 1277.00 90.74 o 5 5 2 2947.52 2052.93 110.28 o 7 5 2 57.36 29.30 74.57 o 9 5 2 97.94 203.96 70.58 o 11 5 2 1068.43 1345.17 94.63 o 13 5 2 5.75 -56.71 72.15 o -10 6 2 292.56 211.31 77.19 o -8 6 2 0.38 88.43 65.96 o -6 6 2 10.47 96.21 52.86 o -4 6 2 2.54 52.62 67.22 o -2 6 2 218.19 19.11 75.30 o 0 6 2 2068.78 2265.06 247.44 o 4 6 2 707.95 602.84 177.97 o 6 6 2 163.17 301.74 70.05 o 8 6 2 134.02 110.59 81.71 o 10 6 2 97.01 -97.88 97.88 o 12 6 2 0.08 59.97 81.50 o -9 7 2 584.70 744.11 96.31 o -7 7 2 277.61 334.51 82.55 o -5 7 2 386.93 458.54 89.38 o -3 7 2 151.14 321.03 61.48 o -1 7 2 89.58 -68.79 85.07 o 1 7 2 337.51 554.07 275.17 o 3 7 2 106.57 259.01 149.19 o 5 7 2 4.80 28.47 57.20 o 7 7 2 2541.48 3478.86 137.79 o -23 1 3 308.52 357.93 95.89 o -21 1 3 901.16 757.87 61.17 o -19 1 3 192.05 204.23 46.45 o -17 1 3 963.69 1129.16 384.08 o -15 1 3 3342.21 3625.21 123.09 o -13 1 3 10196.17 13503.13 174.87 o -11 1 3 8697.41 9068.99 516.06 o -9 1 3 922.18 1188.17 38.13 o -7 1 3 4340.54 4219.01 166.75 o -5 1 3 1376.09 1024.38 19.11 o -3 1 3 28993.27 28700.12 881.12 o -1 1 3 45473.87 44539.27 576.25 o 1 1 3 87.78 63.44 11.26 o 3 1 3 15711.59 15270.50 551.06 o 5 1 3 4617.73 5414.09 206.81 o 7 1 3 27320.36 29206.05 858.70 o 9 1 3 66.62 47.99 14.02 o 11 1 3 337.04 324.96 23.29 o 13 1 3 348.90 373.93 39.82 o 15 1 3 3722.18 3380.01 627.79 o 17 1 3 9043.83 10142.42 175.29 o 19 1 3 1906.61 2078.98 115.21 o 21 1 3 1760.39 1785.90 84.10 o 23 1 3 447.66 412.23 94.63 o -24 2 3 97.50 59.44 105.03 o -22 2 3 627.89 639.74 62.42 o -20 2 3 79.53 216.63 42.92 o -18 2 3 102.02 92.68 54.54 o -16 2 3 1513.68 1445.88 210.88 o -14 2 3 44.83 404.50 102.72 o -12 2 3 486.66 552.42 40.80 o -10 2 3 4524.99 5510.53 286.95 o -8 2 3 2113.11 2832.27 62.16 o -6 2 3 286.32 496.92 47.61 o -4 2 3 10663.26 11382.12 155.77 o -2 2 3 1403.15 1455.38 171.91 o 0 2 3 3351.00 3261.83 98.61 o 2 2 3 20699.74 21292.58 203.14 o 4 2 3 66.97 199.56 44.76 o 6 2 3 439.12 343.04 15.36 o 8 2 3 4564.10 5450.13 138.22 o 10 2 3 4269.33 4848.47 166.84 o 12 2 3 228.27 238.43 40.57 o 14 2 3 195.93 253.56 28.38 o 16 2 3 2626.84 2565.25 133.64 o 18 2 3 910.61 958.93 65.67 o 20 2 3 301.91 322.46 62.18 o 22 2 3 2442.83 2099.81 96.97 o 24 2 3 248.30 111.33 101.77 o -23 3 3 128.71 113.53 102.08 o -21 3 3 526.03 525.20 57.38 o -19 3 3 236.18 306.36 50.81 o -17 3 3 32.48 47.11 43.73 o -15 3 3 650.22 880.62 60.55 o -13 3 3 942.59 2665.26 1158.06 o -11 3 3 825.23 982.84 83.82 o -9 3 3 29.81 232.14 52.03 o -7 3 3 444.05 481.19 69.41 o -5 3 3 426.15 681.88 52.03 o -3 3 3 8851.68 8985.98 188.07 o -1 3 3 188.55 416.44 71.24 o 1 3 3 426.67 569.95 26.48 o 3 3 3 6158.30 6767.65 104.86 o 5 3 3 292.68 423.74 20.20 o 7 3 3 7930.47 8319.58 182.93 o 9 3 3 3301.40 3421.63 45.38 o 11 3 3 162.01 174.65 32.75 o 13 3 3 293.90 438.84 40.03 o 15 3 3 69.83 113.64 37.02 o 17 3 3 17.48 31.03 43.02 o 19 3 3 141.14 148.28 46.67 o 21 3 3 74.52 144.43 56.05 o 23 3 3 72.34 29.93 88.54 o -20 4 3 1379.10 1335.65 80.65 o -18 4 3 181.38 205.43 48.90 o -16 4 3 4290.30 3987.81 403.56 o -14 4 3 196.19 167.55 49.98 o -12 4 3 3485.58 3732.71 115.21 o -10 4 3 3383.51 3176.37 171.83 o -8 4 3 11529.24 11446.89 654.68 o -6 4 3 1309.29 1282.72 114.58 o -4 4 3 2380.73 2418.12 160.07 o -2 4 3 6991.76 6956.83 478.77 o 0 4 3 2641.72 2471.33 74.83 o 2 4 3 8356.88 7973.54 381.12 o 4 4 3 2563.95 2856.85 364.87 o 6 4 3 1987.85 1825.67 56.09 o 8 4 3 4323.47 4110.03 174.45 o 10 4 3 1314.85 1152.40 103.98 o 12 4 3 12060.43 10476.38 533.32 o 14 4 3 386.11 304.77 61.33 o 16 4 3 883.56 809.26 53.04 o 18 4 3 37.72 66.45 74.46 o 20 4 3 1131.63 1390.96 104.08 o 22 4 3 308.76 225.38 92.32 o -15 5 3 227.08 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