#------------------------------------------------------------------------------ #$Date: 2017-08-31 16:47:54 +0300 (Thu, 31 Aug 2017) $ #$Revision: 200034 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020867.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_2020867 _cell_angle_alpha 90.000 _cell_angle_beta 97.345 _cell_angle_gamma 90.000 _cell_length_a 14.6040 _cell_length_b 7.9880 _cell_length_c 17.1990 _exptl_crystal_F_000 1148.00 _reflns_d_resolution_high 0.7394 _cod_data_source_file og507226lutbrrtsup10.hkl _cod_data_source_block 26lutbrrt _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 483.88 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 9.51 88.02 15.33 o 6 0 0 57626.90 60745.25 1049.40 o 8 0 0 57.61 70.17 10.23 o 10 0 0 22459.50 23680.22 424.69 o 12 0 0 704.02 752.15 39.04 o 14 0 0 2412.41 2381.44 58.79 o 16 0 0 108.89 168.41 45.96 o 18 0 0 5.97 3.83 39.55 o 3 1 0 62903.46 60529.60 3395.90 o 5 1 0 4521.76 4633.66 63.42 o 7 1 0 7375.01 7869.47 130.46 o 9 1 0 256.44 247.62 15.68 o 11 1 0 353.61 375.32 15.49 o 13 1 0 2221.66 2213.13 37.75 o 15 1 0 355.74 368.05 23.56 o 17 1 0 325.00 368.00 38.37 o 19 1 0 14.83 -32.80 35.78 o 0 2 0 1248.80 1216.67 40.42 o 2 2 0 2855.12 2693.74 50.98 o 4 2 0 11142.46 10949.63 299.73 o 6 2 0 23534.50 23122.84 273.84 o 8 2 0 14377.92 14831.36 173.02 o 10 2 0 32.53 32.80 11.78 o 12 2 0 2703.18 2781.65 63.39 o 14 2 0 2622.80 2726.60 48.77 o 16 2 0 64.82 52.80 21.05 o 18 2 0 1.75 -60.49 40.32 o 1 3 0 2269.60 2009.29 57.81 o 3 3 0 41145.38 39736.88 624.58 o 5 3 0 12143.17 11650.87 318.09 o 7 3 0 2335.57 2310.69 68.56 o 9 3 0 2669.12 2614.61 108.28 o 11 3 0 3302.23 3386.11 52.04 o 13 3 0 789.34 787.69 28.97 o 15 3 0 6.13 24.82 52.30 o 17 3 0 264.92 193.51 46.52 o 0 4 0 9783.93 10194.83 166.91 o 2 4 0 9222.61 9039.84 138.09 o 4 4 0 951.40 972.35 21.83 o 6 4 0 415.34 428.57 16.60 o 8 4 0 2375.48 2308.42 101.17 o 10 4 0 951.95 927.27 74.73 o 12 4 0 3319.11 3184.21 75.59 o 14 4 0 313.46 312.81 25.32 o 16 4 0 3.52 26.51 32.47 o 18 4 0 5.90 14.73 40.83 o 1 5 0 9016.01 8906.96 114.84 o 3 5 0 6080.65 6120.25 189.62 o 5 5 0 699.73 654.93 22.99 o 7 5 0 35.37 47.26 13.40 o 9 5 0 8386.55 8773.49 113.03 o 11 5 0 7365.93 7420.09 169.97 o 13 5 0 398.57 354.04 20.85 o 15 5 0 233.37 226.06 26.71 o 17 5 0 640.34 564.63 70.43 o 0 6 0 109.52 134.35 19.11 o 2 6 0 1019.00 1075.48 25.39 o 4 6 0 2163.79 2142.90 96.63 o 6 6 0 1720.90 1851.29 34.08 o 8 6 0 6961.09 7200.21 332.19 o 10 6 0 22.33 50.93 19.14 o 12 6 0 591.22 565.42 22.07 o 14 6 0 799.66 785.35 53.62 o 16 6 0 0.04 53.19 59.51 o 1 7 0 416.00 445.15 23.61 o 3 7 0 2385.55 2553.04 63.99 o 5 7 0 1.28 -24.15 20.41 o 7 7 0 4.78 46.03 35.08 o 9 7 0 69.15 79.01 22.98 o 11 7 0 51.89 23.01 33.95 o 13 7 0 14.73 -29.93 79.73 o 0 8 0 3388.87 3489.73 74.07 o 2 8 0 5.55 14.10 45.29 o 4 8 0 489.40 486.30 40.85 o 6 8 0 1702.00 1738.47 182.15 o 8 8 0 302.00 243.23 35.73 o 10 8 0 30.28 84.20 38.28 o 12 8 0 162.88 195.21 52.35 o 1 9 0 616.78 511.90 23.54 o 3 9 0 30.53 24.24 25.52 o 5 9 0 99.09 71.44 22.98 o 7 9 0 2.77 -10.21 30.62 o 9 9 0 1.23 -30.62 42.10 o 0 10 0 1038.53 1049.73 72.28 o 2 10 0 259.89 233.51 33.26 o 4 10 0 53.83 -29.34 34.45 o 6 10 0 165.29 164.59 65.09 o -19 1 1 199.14 269.15 39.27 o -17 1 1 0.96 49.48 32.33 o -15 1 1 1438.91 1450.62 33.98 o -13 1 1 2155.71 2079.19 34.80 o -11 1 1 6453.52 6890.16 141.77 o -9 1 1 84.56 67.55 13.07 o -7 1 1 13972.51 14005.47 171.48 o -5 1 1 1229.94 1450.82 21.91 o -3 1 1 88.36 298.38 18.30 o 3 1 1 416.37 589.63 14.11 o 5 1 1 37050.60 36652.02 827.48 o 7 1 1 46373.07 48803.12 895.76 o 9 1 1 780.94 814.08 27.47 o 11 1 1 127.29 127.99 16.54 o 13 1 1 1819.20 1843.07 56.27 o 15 1 1 1.58 -13.02 32.53 o 17 1 1 315.27 298.25 89.33 o 19 1 1 107.16 139.92 50.62 o -18 2 1 919.83 1031.27 57.21 o -16 2 1 833.65 817.75 27.45 o -14 2 1 575.42 590.07 18.95 o -12 2 1 129.53 133.49 14.32 o -10 2 1 10.71 25.94 11.41 o -8 2 1 23494.20 24229.73 286.25 o -6 2 1 18723.61 19198.67 427.54 o -4 2 1 23874.82 24025.93 302.77 o -2 2 1 6389.27 5745.36 75.52 o 0 2 1 449.15 466.49 11.60 o 2 2 1 234137.55 240610.56 4729.63 o 4 2 1 71962.76 70663.74 815.85 o 6 2 1 1190.80 1175.60 21.75 o 8 2 1 2435.08 2420.21 50.63 o 10 2 1 989.78 1005.56 27.47 o 12 2 1 931.05 913.03 20.35 o 14 2 1 2767.39 2665.93 44.87 o 16 2 1 60.90 50.35 33.81 o 18 2 1 70.48 77.49 45.29 o -17 3 1 170.38 154.30 40.78 o -15 3 1 55.23 74.48 27.43 o -13 3 1 1418.34 1490.55 33.05 o -11 3 1 4375.75 4249.94 64.47 o -9 3 1 4162.75 4041.02 56.29 o -7 3 1 29771.13 30021.09 497.84 o -5 3 1 8983.29 9052.16 255.94 o -3 3 1 1297.07 1365.16 40.33 o -1 3 1 762.97 662.70 14.62 o 1 3 1 6718.38 6771.45 92.43 o 3 3 1 16057.80 16054.21 230.48 o 5 3 1 3726.59 3531.42 99.72 o 7 3 1 510.26 513.37 16.95 o 9 3 1 491.00 484.07 20.15 o 11 3 1 576.14 535.74 23.25 o 13 3 1 5258.83 5471.30 83.51 o 15 3 1 584.06 475.20 33.19 o 17 3 1 98.75 90.43 41.24 o -18 4 1 242.34 199.03 53.29 o -16 4 1 36.54 38.40 40.82 o -14 4 1 536.24 491.77 25.53 o -12 4 1 1627.91 1522.64 74.15 o -10 4 1 15823.88 16596.36 229.53 o -8 4 1 1471.67 1521.69 26.19 o -6 4 1 2337.38 2371.60 34.49 o -4 4 1 48514.64 48740.75 627.74 o -2 4 1 2106.56 2118.14 56.40 o 0 4 1 16939.38 17295.83 318.29 o 2 4 1 162.30 143.92 28.71 o 4 4 1 12053.07 12263.47 173.07 o 6 4 1 6511.10 6471.33 89.58 o 8 4 1 114.67 179.12 41.47 o 10 4 1 22874.87 23694.79 323.59 o 12 4 1 405.52 403.56 28.72 o 14 4 1 34.40 9.57 38.91 o 16 4 1 1492.80 1517.58 160.35 o 18 4 1 76.49 84.54 57.41 o -17 5 1 8.36 -1.88 61.02 o -15 5 1 8.31 -53.58 35.72 o -13 5 1 8.32 0.06 28.06 o -11 5 1 134.34 106.19 19.80 o -9 5 1 76.63 116.23 17.16 o -7 5 1 2752.37 2772.85 43.36 o -5 5 1 178.74 281.24 165.89 o -3 5 1 218.08 347.86 158.88 o -1 5 1 1283.92 1201.90 38.36 o 1 5 1 726.09 721.08 15.82 o 3 5 1 473.38 524.55 19.33 o 5 5 1 10.71 35.79 20.41 o 7 5 1 3335.31 3307.35 55.39 o 9 5 1 163.69 251.10 61.25 o 11 5 1 212.21 193.95 17.76 o 13 5 1 382.10 295.27 21.95 o 15 5 1 17.10 -39.95 26.63 o 17 5 1 46.59 -101.54 67.69 o -16 6 1 258.76 349.58 58.53 o -14 6 1 5.19 -16.04 37.63 o -12 6 1 717.40 721.90 22.39 o -10 6 1 5451.50 5888.91 235.67 o -8 6 1 173.34 280.68 21.12 o -6 6 1 1079.94 1122.14 38.97 o -4 6 1 7964.51 8100.35 112.98 o -2 6 1 460.15 433.33 38.30 o 0 6 1 2603.20 2522.28 45.48 o 2 6 1 1556.55 1668.63 32.66 o 4 6 1 507.93 590.31 34.47 o 6 6 1 3076.13 3221.26 150.55 o 8 6 1 947.50 947.36 60.67 o 10 6 1 1511.66 1642.77 35.56 o 12 6 1 15.85 -14.32 46.56 o 14 6 1 175.87 148.33 37.90 o 16 6 1 486.40 620.57 72.63 o -15 7 1 310.58 52.34 69.87 o -13 7 1 442.19 500.23 81.68 o -11 7 1 22.25 53.60 22.68 o -9 7 1 2314.71 2238.59 126.00 o -7 7 1 4548.42 4947.11 69.24 o -5 7 1 479.31 492.64 34.46 o -3 7 1 418.91 418.35 89.35 o -1 7 1 2728.52 2696.87 83.24 o 1 7 1 89.77 39.33 16.37 o 3 7 1 4030.77 3930.88 134.05 o 5 7 1 16.65 42.34 28.70 o 7 7 1 577.60 540.42 65.11 o 9 7 1 20.49 11.95 22.15 o 11 7 1 65.24 93.90 33.81 o 13 7 1 974.99 1079.51 57.08 o -12 8 1 102.09 151.82 45.95 o -10 8 1 4.04 128.84 48.49 o -8 8 1 62.98 101.10 21.45 o -6 8 1 960.58 1028.52 44.06 o -4 8 1 20.81 15.99 33.17 o -2 8 1 345.68 319.24 18.50 o 0 8 1 613.25 591.08 14.07 o 2 8 1 2289.54 2298.52 53.73 o 4 8 1 813.07 826.28 26.18 o 6 8 1 356.85 299.82 28.08 o 8 8 1 56.61 34.33 24.37 o 10 8 1 22.43 12.76 39.55 o 12 8 1 140.14 89.31 63.80 o -9 9 1 6.70 49.75 37.00 o -7 9 1 427.55 407.12 32.16 o -5 9 1 4.81 -3.83 21.69 o -3 9 1 2.30 -13.16 26.15 o -1 9 1 1090.20 1089.49 31.33 o 1 9 1 1355.77 1353.01 34.69 o 3 9 1 3.59 -28.71 19.14 o 5 9 1 484.09 501.93 27.05 o 7 9 1 529.59 432.69 38.53 o 9 9 1 6.33 -30.62 45.92 o -6 10 1 5.91 -2.55 47.20 o -4 10 1 122.13 81.65 38.28 o -2 10 1 4.43 -6.38 34.44 o 0 10 1 30.07 38.27 37.00 o 2 10 1 72.81 63.79 34.45 o 4 10 1 113.99 57.41 38.28 o 6 10 1 33.36 67.61 56.13 o -18 0 2 115.68 126.30 35.74 o -16 0 2 1463.16 1535.96 59.52 o -14 0 2 14073.12 15027.03 277.95 o -12 0 2 51.50 86.75 10.24 o -10 0 2 3000.51 3170.21 57.07 o -8 0 2 7096.82 7001.50 122.93 o -6 0 2 11172.69 11975.95 212.08 o -4 0 2 145096.69 156326.59 2535.31 o 4 0 2 48056.58 49683.08 772.65 o 6 0 2 173798.34 197817.23 3396.41 o 8 0 2 17100.50 18451.77 329.78 o 10 0 2 162.89 173.54 25.58 o 12 0 2 1910.41 2026.25 56.23 o 14 0 2 655.08 736.67 41.51 o 16 0 2 1611.44 1550.22 121.13 o 18 0 2 9.52 -30.62 56.13 o -19 1 2 297.66 286.12 51.68 o -17 1 2 685.54 723.23 41.49 o -15 1 2 714.98 724.08 20.92 o -13 1 2 152.07 179.45 14.92 o -11 1 2 1980.41 2052.66 30.38 o -9 1 2 8122.22 8908.54 111.84 o -7 1 2 5940.95 5513.48 67.12 o -5 1 2 8177.17 8168.26 95.41 o -3 1 2 4463.14 4710.67 53.51 o 3 1 2 59819.11 62904.36 726.21 o 5 1 2 14824.70 15086.31 177.34 o 7 1 2 4779.18 4773.61 62.98 o 9 1 2 8165.16 8421.35 108.93 o 11 1 2 261.56 243.75 22.16 o 13 1 2 171.13 133.95 27.26 o 15 1 2 340.95 263.09 42.11 o 17 1 2 6.60 -44.41 29.61 o 19 1 2 9.06 37.00 110.04 o -18 2 2 235.57 274.69 37.44 o -16 2 2 44.78 29.23 15.61 o -14 2 2 1270.35 1275.41 35.14 o -12 2 2 34.30 80.41 13.92 o -10 2 2 326.66 393.23 14.63 o -8 2 2 25517.32 25806.85 289.07 o -6 2 2 23616.70 23837.27 364.01 o -4 2 2 2026.04 2105.35 27.95 o -2 2 2 25449.12 24355.52 303.51 o 0 2 2 92274.43 91840.73 1161.69 o 2 2 2 47380.50 47177.86 558.09 o 4 2 2 104.34 166.03 8.62 o 6 2 2 15739.16 15568.45 184.95 o 8 2 2 30.31 69.38 17.86 o 10 2 2 1381.86 1396.12 51.78 o 12 2 2 7670.49 7968.87 118.62 o 14 2 2 1251.16 1312.13 31.63 o 16 2 2 29.00 28.01 49.11 o 18 2 2 227.59 153.93 50.15 o -17 3 2 987.21 1019.63 45.33 o -15 3 2 89.23 24.73 25.70 o -13 3 2 143.78 147.51 32.54 o -11 3 2 5820.44 5931.82 84.33 o -9 3 2 7.00 3.52 14.86 o -7 3 2 8545.99 8306.49 402.75 o -5 3 2 16150.21 16215.64 218.31 o -3 3 2 11957.87 12195.16 163.39 o -1 3 2 10250.90 10398.15 176.14 o 1 3 2 6760.93 6569.61 169.14 o 3 3 2 53773.45 52740.47 692.91 o 5 3 2 506.30 442.31 23.63 o 7 3 2 14.85 36.74 9.44 o 9 3 2 17969.74 18284.86 237.79 o 11 3 2 2589.59 2767.70 46.30 o 13 3 2 397.33 370.57 59.35 o 15 3 2 239.94 194.57 29.54 o 17 3 2 458.99 457.29 48.47 o -18 4 2 5.29 37.98 45.92 o -16 4 2 500.12 546.61 58.07 o -14 4 2 25.17 20.85 19.78 o -12 4 2 115.25 88.27 19.80 o -10 4 2 367.81 370.64 37.65 o -8 4 2 3281.51 3239.18 151.98 o -6 4 2 12263.71 12043.43 141.55 o -4 4 2 10978.02 11980.31 219.19 o -2 4 2 3822.49 3679.79 48.73 o 0 4 2 95.44 110.60 11.48 o 2 4 2 627.04 584.98 14.76 o 4 4 2 9933.04 9760.03 138.16 o 6 4 2 1878.78 1772.89 31.08 o 8 4 2 5312.73 5187.51 71.82 o 10 4 2 10.36 1.65 21.05 o 12 4 2 167.71 210.76 20.80 o 14 4 2 39.74 101.04 21.08 o 16 4 2 205.47 221.88 57.42 o -17 5 2 22.71 -73.31 176.68 o -15 5 2 234.46 219.77 88.04 o -13 5 2 11.54 5.16 20.69 o -11 5 2 4454.97 4627.32 146.26 o -9 5 2 5093.13 5112.00 82.23 o -7 5 2 1990.49 1984.94 123.48 o -5 5 2 26474.52 27151.87 324.77 o -3 5 2 28536.43 28812.91 477.29 o -1 5 2 1105.50 1136.55 51.77 o 1 5 2 1659.75 1741.31 27.73 o 3 5 2 2285.47 2159.16 34.82 o 5 5 2 3727.47 4063.19 135.42 o 7 5 2 3004.16 2863.65 50.30 o 9 5 2 1135.67 1199.83 31.94 o 11 5 2 989.58 940.06 21.81 o 13 5 2 63.48 51.83 19.01 o 15 5 2 1124.99 1027.07 56.83 o 17 5 2 554.20 468.15 121.89 o -16 6 2 1.15 7.99 54.22 o -14 6 2 0.95 30.94 24.16 o -12 6 2 326.60 278.43 21.17 o -10 6 2 90.08 88.00 16.54 o -8 6 2 4163.93 4266.14 67.44 o -6 6 2 6147.84 6544.20 245.81 o -4 6 2 265.68 476.48 86.14 o -2 6 2 4747.56 4747.08 72.71 o 0 6 2 4108.08 4041.62 74.48 o 2 6 2 3618.56 3635.07 55.16 o 4 6 2 5073.92 5053.85 73.09 o 6 6 2 497.00 555.26 19.34 o 8 6 2 284.08 290.63 58.70 o 10 6 2 258.17 191.22 33.82 o 12 6 2 767.74 815.70 92.57 o 14 6 2 837.32 791.27 105.97 o -15 7 2 55.98 59.41 55.47 o -13 7 2 37.92 70.52 39.45 o -11 7 2 455.80 547.32 31.14 o -9 7 2 151.46 175.09 18.73 o -7 7 2 37.06 109.54 11.88 o -5 7 2 132.36 131.44 13.94 o -3 7 2 278.63 285.86 51.05 o -1 7 2 230.08 213.10 15.46 o 1 7 2 481.86 514.41 20.98 o 3 7 2 2781.12 2937.05 48.93 o 5 7 2 274.00 241.56 51.04 o 7 7 2 118.61 91.38 31.90 o 9 7 2 538.76 570.22 118.71 o 11 7 2 43.58 27.35 35.29 o 13 7 2 8.31 -51.91 45.29 o -12 8 2 11.65 -22.96 45.92 o -10 8 2 4.11 8.93 39.55 o -8 8 2 3049.20 3002.82 72.32 o -6 8 2 181.59 232.05 56.78 o -4 8 2 5.58 -4.86 54.85 o -2 8 2 1146.93 1156.43 84.31 o 0 8 2 2469.78 2255.94 47.88 o 2 8 2 23.06 78.15 19.62 o 4 8 2 5.12 59.14 18.14 o 6 8 2 1486.11 1553.29 36.19 o 8 8 2 0.80 8.17 22.44 o 10 8 2 170.53 88.04 39.56 o 12 8 2 124.31 221.99 47.26 o -9 9 2 5.74 -40.82 38.27 o -7 9 2 53.94 147.98 35.75 o -5 9 2 361.62 333.08 23.21 o -3 9 2 82.30 84.54 49.75 o -1 9 2 9.65 0.00 25.51 o 1 9 2 23.86 -5.10 19.14 o 3 9 2 3.28 -1.08 20.29 o 5 9 2 113.83 126.06 21.59 o 7 9 2 372.39 290.96 40.94 o 9 9 2 26.56 -7.65 40.82 o -6 10 2 58.72 117.37 48.49 o -4 10 2 334.23 437.70 48.69 o -2 10 2 142.39 185.00 33.22 o 0 10 2 369.24 387.95 32.14 o 2 10 2 8.60 26.79 33.17 o 4 10 2 413.14 417.32 39.78 o 6 10 2 598.33 680.33 59.11 o -19 1 3 23.61 -10.57 36.74 o -17 1 3 252.43 292.48 26.72 o -15 1 3 5585.60 5999.81 77.86 o -13 1 3 4111.55 4128.13 56.18 o -11 1 3 104.36 164.48 54.86 o -9 1 3 9316.30 9961.12 121.03 o -7 1 3 9439.75 8806.07 107.04 o -5 1 3 16884.68 16917.43 192.61 o -3 1 3 5255.79 5349.30 57.13 o 1 1 3 3975.30 3970.12 322.70 o 3 1 3 7537.52 7815.10 89.32 o 5 1 3 55707.08 56819.64 959.04 o 7 1 3 30299.69 31506.45 351.76 o 9 1 3 8.32 9.41 20.28 o 11 1 3 4873.90 5136.02 90.76 o 13 1 3 5564.66 5940.37 117.65 o 15 1 3 4.20 -31.55 37.43 o 17 1 3 79.20 19.50 68.89 o -18 2 3 1026.87 999.22 63.21 o -16 2 3 429.13 420.04 20.07 o -14 2 3 984.90 1086.85 22.56 o -12 2 3 12579.17 13207.30 161.40 o -10 2 3 8564.13 8877.13 109.69 o -8 2 3 6220.01 6429.67 78.27 o -6 2 3 469.65 492.33 10.07 o -4 2 3 388.88 366.98 8.54 o -2 2 3 71681.14 71338.07 801.24 o 0 2 3 20044.37 20389.32 232.08 o 2 2 3 6955.78 6731.50 135.17 o 4 2 3 32988.92 34559.63 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