#------------------------------------------------------------------------------ #$Date: 2018-10-27 05:49:31 +0300 (Sat, 27 Oct 2018) $ #$Revision: 211684 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/26/2242698.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_2242698 _cell_angle_alpha 90.000 _cell_angle_beta 92.237 _cell_angle_gamma 90.000 _cell_length_a 13.9052 _cell_length_b 12.5002 _cell_length_c 20.7416 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file zl27405sup4.hkl _cod_data_source_block 5 _shelx_title ' COMPOUND_5' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.95 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 15343.86 13862.64 68.62 o 3 0 0 1750.08 1532.74 21.67 o 4 0 0 25.13 18.62 12.56 o 5 0 0 174.89 212.96 11.63 o 6 0 0 3025.97 2357.30 48.76 o 7 0 0 675.25 673.01 13.62 o 8 0 0 16492.11 15901.12 54.88 o 9 0 0 1623.31 1590.37 21.18 o 10 0 0 1138.02 1088.41 20.24 o 11 0 0 2031.43 2161.15 24.30 o 12 0 0 2.53 18.63 15.39 o 13 0 0 14954.30 15132.21 49.57 o 14 0 0 282.53 324.54 16.11 o 15 0 0 316.38 277.38 20.01 o 16 0 0 3844.70 3812.04 32.06 o 17 0 0 41.14 61.13 17.94 o 2 1 0 221.18 194.71 23.83 o 3 1 0 137.19 147.86 20.00 o 4 1 0 13.57 16.07 9.06 o 5 1 0 423.30 465.51 18.48 o 6 1 0 648.86 721.82 13.02 o 7 1 0 14556.26 14053.99 178.13 o 8 1 0 27.43 31.52 9.11 o 9 1 0 2071.27 1919.97 14.15 o 10 1 0 768.91 724.27 11.44 o 11 1 0 302.73 295.58 22.27 o 12 1 0 5333.12 5339.95 46.66 o 13 1 0 1658.70 1615.26 30.71 o 14 1 0 1472.47 1493.19 16.66 o 15 1 0 1160.77 1158.66 15.20 o 16 1 0 20.91 40.73 12.21 o 17 1 0 723.62 678.55 15.52 o 1 2 0 281.51 274.07 25.45 o 2 2 0 17.37 14.42 19.73 o 3 2 0 4670.45 4529.31 97.23 o 4 2 0 8021.44 7712.30 196.13 o 5 2 0 289.67 290.01 20.13 o 6 2 0 1386.93 1390.37 19.31 o 7 2 0 2375.75 2433.09 25.02 o 8 2 0 34.46 32.59 10.56 o 9 2 0 0.96 6.44 8.18 o 10 2 0 274.69 262.38 12.42 o 11 2 0 60.83 99.08 25.16 o 12 2 0 7036.88 6840.97 59.27 o 13 2 0 2197.23 2126.89 36.56 o 14 2 0 72.53 59.89 10.96 o 15 2 0 1102.68 1115.63 20.58 o 16 2 0 48.13 58.98 13.27 o 1 3 0 198.43 174.87 12.95 o 2 3 0 1568.38 1542.68 22.85 o 3 3 0 2008.68 2096.15 32.36 o 4 3 0 354.95 372.15 14.51 o 5 3 0 7418.16 7673.90 137.20 o 6 3 0 1604.61 1797.72 31.53 o 7 3 0 0.82 52.21 18.71 o 8 3 0 968.99 955.77 16.58 o 9 3 0 107.08 121.44 8.33 o 10 3 0 69.02 81.12 13.40 o 11 3 0 4703.54 4701.23 48.71 o 12 3 0 562.72 471.01 11.73 o 13 3 0 782.01 786.55 11.69 o 14 3 0 25.54 68.24 40.57 o 15 3 0 1221.76 1217.03 15.61 o 16 3 0 298.18 345.66 43.54 o 0 4 0 200.54 201.62 14.98 o 1 4 0 7913.41 8042.09 68.49 o 2 4 0 782.09 870.06 13.21 o 3 4 0 1877.47 1903.76 20.31 o 4 4 0 240.25 136.89 10.75 o 5 4 0 26.08 0.45 14.25 o 6 4 0 42.23 49.76 15.68 o 7 4 0 3.36 15.81 16.20 o 8 4 0 11.12 21.82 12.38 o 9 4 0 232.50 245.46 8.81 o 10 4 0 3030.12 2902.87 58.83 o 11 4 0 356.56 317.94 10.28 o 12 4 0 4.20 6.87 12.41 o 13 4 0 516.65 495.78 18.30 o 14 4 0 212.72 218.13 27.18 o 15 4 0 29.37 9.16 36.96 o 16 4 0 204.16 220.57 13.02 o 1 5 0 1312.75 1400.13 15.13 o 2 5 0 494.62 522.57 12.36 o 3 5 0 20594.13 21304.09 172.69 o 4 5 0 1586.03 1730.39 19.41 o 5 5 0 3385.45 2985.35 27.51 o 6 5 0 13.86 9.76 12.94 o 7 5 0 5.73 30.04 11.57 o 8 5 0 465.20 449.23 15.29 o 9 5 0 57.77 68.61 15.22 o 10 5 0 74.80 61.82 10.30 o 11 5 0 3812.97 3689.75 39.55 o 12 5 0 4.60 8.35 9.54 o 13 5 0 2218.61 2132.19 32.82 o 14 5 0 497.90 481.16 12.32 o 15 5 0 1.08 23.35 10.54 o 16 5 0 59.66 115.61 13.54 o 0 6 0 149.99 150.11 12.70 o 1 6 0 243.44 224.94 10.97 o 2 6 0 4123.14 4024.11 22.11 o 3 6 0 1256.65 1177.39 23.60 o 4 6 0 3047.93 2658.57 29.41 o 5 6 0 53.14 40.23 11.78 o 6 6 0 1806.74 1756.78 17.92 o 7 6 0 210.25 191.17 13.37 o 8 6 0 75.38 83.36 11.13 o 9 6 0 3095.53 3034.13 59.60 o 10 6 0 3875.71 3817.73 85.11 o 11 6 0 8.37 22.59 9.74 o 12 6 0 407.13 405.66 11.35 o 13 6 0 13.53 21.50 10.40 o 14 6 0 54.31 80.97 22.77 o 15 6 0 49.06 111.40 48.02 o 1 7 0 4571.43 4396.21 38.43 o 2 7 0 2631.11 2760.44 33.96 o 3 7 0 396.02 383.57 9.97 o 4 7 0 27.11 47.39 9.55 o 5 7 0 235.37 208.64 15.48 o 6 7 0 1370.06 1419.37 16.12 o 7 7 0 1337.16 1382.07 16.68 o 8 7 0 122.63 157.61 20.98 o 9 7 0 856.64 828.24 28.33 o 10 7 0 699.04 753.99 27.08 o 11 7 0 6.34 30.80 9.31 o 12 7 0 189.28 216.93 10.90 o 13 7 0 18.83 28.46 17.66 o 14 7 0 0.60 0.71 10.88 o 15 7 0 639.73 616.44 12.98 o 0 8 0 3581.42 3390.23 28.68 o 1 8 0 161.94 172.30 13.25 o 2 8 0 600.22 650.41 15.68 o 3 8 0 79.02 89.17 13.81 o 4 8 0 203.52 230.41 17.96 o 5 8 0 311.23 301.22 10.20 o 6 8 0 2131.76 2070.05 15.28 o 7 8 0 0.31 4.78 8.68 o 8 8 0 1296.55 1339.99 16.72 o 9 8 0 6.88 18.54 12.88 o 10 8 0 349.32 358.68 19.19 o 11 8 0 8.90 18.56 13.56 o 12 8 0 20.21 13.68 11.13 o 13 8 0 212.88 247.04 35.78 o 14 8 0 683.11 639.93 13.06 o 1 9 0 1873.62 1900.31 13.56 o 2 9 0 4479.59 4579.07 42.70 o 3 9 0 1028.86 1043.94 12.03 o 4 9 0 140.04 148.94 22.09 o 5 9 0 239.58 247.56 10.09 o 6 9 0 462.95 503.04 11.20 o 7 9 0 23.38 39.62 14.64 o 8 9 0 1083.03 1150.77 12.14 o 9 9 0 2.43 33.25 9.25 o 10 9 0 1392.64 1387.29 24.79 o 11 9 0 19.92 39.56 17.73 o 12 9 0 0.19 12.40 10.96 o 13 9 0 15.83 73.49 10.53 o 0 10 0 2193.89 2293.89 24.09 o 1 10 0 1572.70 1573.91 13.18 o 2 10 0 1035.24 1077.84 14.97 o 3 10 0 166.02 163.89 10.96 o 4 10 0 191.39 230.48 9.86 o 5 10 0 2160.92 2012.32 20.12 o 6 10 0 1315.94 1336.90 24.26 o 7 10 0 8.39 11.23 10.10 o 8 10 0 870.58 924.92 26.30 o 9 10 0 1504.26 1486.19 18.47 o 10 10 0 495.08 461.43 11.61 o 11 10 0 76.55 88.83 10.30 o 12 10 0 475.69 521.42 10.34 o 13 10 0 54.07 91.94 9.23 o 1 11 0 2225.20 2250.00 17.83 o 2 11 0 2.84 -6.39 18.05 o 3 11 0 163.99 185.21 17.96 o 4 11 0 1.01 23.14 9.71 o 5 11 0 715.16 713.77 16.14 o 6 11 0 90.76 93.34 10.14 o 7 11 0 853.53 885.94 13.12 o 8 11 0 32.64 80.17 10.48 o 9 11 0 468.03 492.29 15.88 o 10 11 0 80.00 114.35 11.61 o 11 11 0 14.75 14.47 10.30 o 12 11 0 429.46 421.06 16.54 o 0 12 0 1787.44 1896.60 23.01 o 1 12 0 744.48 781.19 14.86 o 2 12 0 3502.36 3498.89 32.20 o 3 12 0 26.70 24.56 23.02 o 4 12 0 3080.80 3128.82 44.88 o 5 12 0 100.27 113.47 10.11 o 6 12 0 1738.28 1791.00 31.63 o 7 12 0 801.48 835.59 24.30 o 8 12 0 327.96 313.83 16.49 o 9 12 0 1.00 12.63 37.82 o 10 12 0 1465.03 1407.57 19.75 o 1 13 0 697.86 733.04 20.31 o 2 13 0 52.23 44.75 12.70 o 3 13 0 3688.60 3643.25 40.95 o 4 13 0 0.21 -5.17 25.66 o 5 13 0 1559.20 1521.90 22.57 o 6 13 0 32.38 49.13 14.34 o 7 13 0 341.17 315.45 24.69 o 8 13 0 132.24 138.15 11.54 o 9 13 0 68.81 155.01 14.13 o 0 14 0 3.49 59.61 17.42 o 1 14 0 466.00 436.13 13.92 o 2 14 0 599.51 612.70 18.70 o 3 14 0 147.14 134.66 22.37 o 4 14 0 983.70 923.19 15.84 o 5 14 0 1781.52 1732.74 14.79 o 6 14 0 12.00 59.07 11.59 o 7 14 0 0.03 17.11 10.85 o 1 15 0 0.87 -6.49 13.99 o 2 15 0 225.71 194.20 13.41 o 3 15 0 64.85 91.59 36.29 o -17 1 1 349.61 361.09 13.67 o -16 1 1 294.34 269.60 12.25 o -15 1 1 1737.54 1709.35 17.08 o -14 1 1 3.15 55.46 10.72 o -13 1 1 1342.86 1286.97 16.65 o -12 1 1 259.08 225.15 12.02 o -11 1 1 3092.51 3035.07 17.90 o -10 1 1 405.47 438.91 11.73 o -9 1 1 103.46 121.30 11.24 o -8 1 1 5841.54 5598.22 73.70 o -7 1 1 4161.99 3843.79 50.83 o -6 1 1 6981.02 6605.23 71.79 o -5 1 1 198.08 178.91 11.00 o -4 1 1 7332.85 7124.84 56.44 o -3 1 1 4142.34 3820.12 49.98 o -2 1 1 29.31 11.90 21.74 o -1 1 1 2160.13 2012.00 34.62 o 0 1 1 778.99 794.69 30.01 o 1 1 1 2062.28 2039.97 29.27 o 2 1 1 8515.10 7875.45 164.97 o 3 1 1 15335.54 14664.35 260.88 o 4 1 1 986.22 860.50 17.16 o 5 1 1 1456.40 1418.80 14.78 o 6 1 1 2180.09 2004.92 23.32 o 7 1 1 5854.69 5568.29 22.37 o 8 1 1 2816.79 2616.81 49.58 o 9 1 1 273.77 240.32 16.25 o 10 1 1 330.91 327.05 9.05 o 11 1 1 16.39 18.58 8.82 o 12 1 1 314.08 287.17 13.68 o 13 1 1 170.69 180.50 17.61 o 14 1 1 459.79 475.63 18.22 o 15 1 1 919.43 939.46 15.70 o 16 1 1 1.14 23.80 12.35 o 17 1 1 420.82 398.36 20.05 o 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603.83 649.44 15.91 o -16 3 1 80.09 64.61 20.42 o -15 3 1 7.33 23.88 12.66 o -14 3 1 429.32 419.86 30.18 o -13 3 1 3633.81 3562.23 22.66 o -12 3 1 1648.10 1585.35 27.18 o -11 3 1 3739.01 3646.96 53.35 o -10 3 1 433.44 371.21 19.47 o -9 3 1 38.20 31.08 8.81 o -8 3 1 1193.79 1132.44 14.94 o -7 3 1 12.89 35.53 13.95 o -6 3 1 6576.76 6588.81 208.43 o -5 3 1 2518.69 2324.70 46.87 o -4 3 1 4018.32 3709.07 38.79 o -3 3 1 1043.94 940.30 25.07 o -2 3 1 3004.40 2727.35 52.15 o -1 3 1 3593.23 3386.97 23.66 o 0 3 1 6093.01 6140.33 26.05 o 1 3 1 11598.34 11831.06 48.84 o 2 3 1 1709.41 1671.27 21.01 o 3 3 1 3219.67 3158.20 25.46 o 4 3 1 4362.49 4131.67 78.20 o 5 3 1 17362.55 17492.63 266.74 o 6 3 1 2151.72 2187.09 37.05 o 7 3 1 2059.70 2097.32 50.31 o 8 3 1 18.11 28.80 8.49 o 9 3 1 44.23 59.33 8.69 o 10 3 1 2762.90 2731.62 42.12 o 11 3 1 2850.88 2701.77 36.03 o 12 3 1 1437.10 1412.11 27.67 o 13 3 1 891.69 915.11 20.91 o 14 3 1 482.58 494.96 10.91 o 15 3 1 584.46 574.67 14.63 o 16 3 1 172.62 158.52 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o -14 5 1 44.09 70.82 10.68 o -13 5 1 202.38 224.20 10.75 o -12 5 1 56.88 69.27 12.30 o -11 5 1 1709.00 1660.79 24.24 o -10 5 1 35.39 16.04 9.03 o -9 5 1 261.10 231.92 12.83 o -8 5 1 2848.59 3019.91 32.28 o -7 5 1 90.45 82.10 12.42 o -6 5 1 28.96 76.53 12.80 o -5 5 1 460.50 469.62 14.19 o -4 5 1 381.93 453.99 18.81 o -3 5 1 565.34 650.69 12.25 o -2 5 1 10117.70 10436.61 68.78 o -1 5 1 874.92 892.21 10.56 o 0 5 1 1341.68 1327.32 12.04 o 1 5 1 874.81 804.37 13.39 o 2 5 1 2503.43 2653.78 17.32 o 3 5 1 11.90 18.99 14.22 o 4 5 1 37.81 28.98 12.85 o 5 5 1 886.93 989.15 32.21 o 6 5 1 380.91 451.43 15.09 o 7 5 1 256.70 310.74 13.75 o 8 5 1 199.28 206.17 17.63 o 9 5 1 26.68 42.96 8.09 o 10 5 1 455.87 455.30 15.61 o 11 5 1 2021.41 1850.40 48.75 o 12 5 1 567.54 592.16 10.62 o 13 5 1 318.13 337.43 14.11 o 14 5 1 363.21 353.12 10.98 o 15 5 1 128.58 146.41 10.69 o 16 5 1 0.05 60.55 29.15 o -15 6 1 18.30 24.98 11.89 o -14 6 1 14.65 40.73 10.60 o -13 6 1 18.77 21.28 16.70 o -12 6 1 700.79 638.55 27.08 o -11 6 1 163.93 160.71 15.60 o -10 6 1 1538.15 1588.67 35.47 o -9 6 1 333.06 355.95 12.82 o -8 6 1 1329.44 1337.65 23.54 o -7 6 1 618.43 693.42 19.43 o -6 6 1 223.70 184.74 16.20 o -5 6 1 128.19 104.21 8.85 o -4 6 1 2.89 32.10 9.35 o -3 6 1 3297.43 3487.02 62.17 o -2 6 1 618.55 611.80 12.90 o -1 6 1 1298.87 1255.73 11.36 o 0 6 1 2648.14 2609.20 16.93 o 1 6 1 114.37 155.28 10.67 o 2 6 1 894.07 974.12 13.09 o 3 6 1 402.38 324.80 10.58 o 4 6 1 268.45 230.52 26.90 o 5 6 1 151.78 165.97 12.83 o 6 6 1 661.74 617.93 13.90 o 7 6 1 2834.29 2790.97 44.15 o 8 6 1 922.96 917.49 56.92 o 9 6 1 436.85 407.87 10.41 o 10 6 1 185.59 222.00 22.34 o 11 6 1 927.36 895.85 11.74 o 12 6 1 807.30 832.29 11.31 o 13 6 1 3.86 6.39 9.03 o 14 6 1 231.51 244.86 10.01 o 15 6 1 926.70 913.49 12.97 o -15 7 1 361.49 371.91 12.69 o -14 7 1 52.64 91.99 19.74 o -13 7 1 0.40 32.26 14.91 o -12 7 1 940.64 891.24 13.26 o -11 7 1 176.35 168.86 22.19 o -10 7 1 5515.61 5345.57 116.79 o -9 7 1 0.35 -4.52 11.65 o -8 7 1 4.96 34.93 11.82 o -7 7 1 194.76 241.92 12.82 o -6 7 1 37.20 39.14 8.73 o -5 7 1 2095.41 2127.21 37.16 o -4 7 1 8707.76 9051.53 103.98 o -3 7 1 3274.69 3339.11 33.24 o -2 7 1 2550.34 2531.07 35.26 o -1 7 1 1070.33 1121.57 22.60 o 0 7 1 12.13 30.15 9.55 o 1 7 1 635.31 616.44 14.32 o 2 7 1 485.44 548.31 11.55 o 3 7 1 6376.87 6592.69 51.43 o 4 7 1 3399.56 3345.26 73.06 o 5 7 1 965.68 954.48 18.28 o 6 7 1 22.80 40.66 11.38 o 7 7 1 2205.23 2244.58 29.94 o 8 7 1 310.77 324.84 11.84 o 9 7 1 4762.08 4691.47 44.32 o 10 7 1 0.17 24.04 8.58 o 11 7 1 1071.85 1040.11 21.16 o 12 7 1 459.36 422.77 10.80 o 13 7 1 134.28 144.31 9.68 o 14 7 1 171.01 197.29 27.09 o 15 7 1 186.43 189.74 12.52 o -14 8 1 290.57 284.93 11.92 o -13 8 1 149.81 164.55 12.64 o -12 8 1 0.58 4.36 10.20 o -11 8 1 1397.78 1310.16 34.28 o -10 8 1 105.16 134.77 16.77 o -9 8 1 6076.59 6003.65 93.67 o -8 8 1 804.97 780.47 12.41 o -7 8 1 739.67 670.58 11.24 o -6 8 1 1293.76 1221.80 12.51 o -5 8 1 1018.61 1055.56 12.26 o -4 8 1 275.53 285.70 10.23 o 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