#------------------------------------------------------------------------------ #$Date: 2018-10-27 05:49:31 +0300 (Sat, 27 Oct 2018) $ #$Revision: 211684 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/26/2242699.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_2242699 _cell_angle_alpha 90.000 _cell_angle_beta 91.717 _cell_angle_gamma 90.000 _cell_length_a 13.8898 _cell_length_b 12.5574 _cell_length_c 20.8394 _exptl_crystal_F_000 1444.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file zl27406sup5.hkl _cod_data_source_block 6 _shelx_title ' COMPOUND_6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.69 _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 17656.08 18295.77 230.32 o 3 0 0 1723.42 1753.54 79.60 o 4 0 0 71.91 54.54 43.10 o 5 0 0 78.58 109.18 48.34 o 6 0 0 2517.53 2023.42 47.04 o 7 0 0 233.28 260.79 47.42 o 8 0 0 15063.58 15333.89 92.01 o 9 0 0 1004.78 911.11 34.92 o 10 0 0 1828.49 2027.65 50.69 o 11 0 0 1595.94 1709.53 50.55 o 12 0 0 185.21 223.08 32.03 o 13 0 0 9957.68 9270.61 604.47 o 14 0 0 295.91 391.07 29.51 o 15 0 0 278.08 266.37 29.65 o 16 0 0 2725.73 2830.81 37.56 o 17 0 0 8.54 57.09 29.71 o 1 1 0 50654.39 48097.52 252.08 o 2 1 0 164.04 153.56 30.97 o 3 1 0 221.93 259.44 35.03 o 4 1 0 6.97 29.51 28.05 o 5 1 0 359.91 412.20 35.81 o 6 1 0 692.79 727.80 81.89 o 7 1 0 14755.03 15342.96 68.13 o 8 1 0 1.42 13.44 30.36 o 9 1 0 2538.78 2290.59 69.11 o 10 1 0 675.50 667.13 47.13 o 11 1 0 387.57 375.33 31.75 o 12 1 0 3904.44 3662.83 197.38 o 13 1 0 1968.81 1998.26 54.80 o 14 1 0 1012.96 964.22 25.88 o 15 1 0 1007.64 1032.53 22.25 o 16 1 0 32.81 31.22 18.04 o 17 1 0 606.80 545.61 19.07 o 0 2 0 50961.32 47494.61 227.45 o 1 2 0 206.70 207.78 35.31 o 2 2 0 6.59 20.87 30.16 o 3 2 0 4391.23 4103.67 63.41 o 4 2 0 8215.60 8271.60 61.90 o 5 2 0 293.90 278.88 22.70 o 6 2 0 2093.06 2165.81 54.67 o 7 2 0 1859.18 2018.79 50.08 o 8 2 0 8.14 22.99 21.29 o 9 2 0 2.86 10.78 21.46 o 10 2 0 270.80 275.80 25.15 o 11 2 0 26.48 30.34 21.48 o 12 2 0 6171.59 5954.45 234.50 o 13 2 0 1287.59 1179.66 24.83 o 14 2 0 235.27 204.42 23.68 o 15 2 0 743.87 712.30 25.80 o 16 2 0 18.21 26.14 20.40 o 1 3 0 215.59 204.55 32.12 o 2 3 0 1133.00 1025.68 29.43 o 3 3 0 2538.60 2622.54 33.71 o 4 3 0 356.91 385.20 25.29 o 5 3 0 8374.76 8543.99 257.84 o 6 3 0 1547.40 1666.06 61.24 o 7 3 0 54.24 107.41 18.29 o 8 3 0 964.51 1017.56 26.88 o 9 3 0 21.28 43.56 25.09 o 10 3 0 85.20 78.46 26.76 o 11 3 0 4266.04 4245.26 191.51 o 12 3 0 347.35 326.31 25.40 o 13 3 0 1016.95 933.29 46.60 o 14 3 0 42.10 17.81 20.82 o 15 3 0 481.21 532.42 61.46 o 16 3 0 212.05 187.78 22.66 o 0 4 0 331.59 297.99 34.28 o 1 4 0 6352.63 6273.12 43.23 o 2 4 0 1134.27 1167.07 27.22 o 3 4 0 1627.82 1601.68 26.58 o 4 4 0 23.35 125.69 21.56 o 5 4 0 2.69 -3.30 19.69 o 6 4 0 1.99 -7.06 21.21 o 7 4 0 0.51 18.27 20.56 o 8 4 0 3.54 12.22 18.41 o 9 4 0 148.47 193.20 24.03 o 10 4 0 1864.23 1862.55 71.36 o 11 4 0 367.64 335.40 30.11 o 12 4 0 27.49 25.98 27.59 o 13 4 0 271.88 284.96 27.77 o 14 4 0 174.14 214.53 27.36 o 15 4 0 12.97 34.05 24.12 o 16 4 0 133.47 96.95 25.61 o 1 5 0 1659.37 1699.58 28.84 o 2 5 0 216.24 212.58 21.94 o 3 5 0 19201.46 19072.47 167.76 o 4 5 0 1478.38 1550.25 26.17 o 5 5 0 3223.43 2857.06 45.33 o 6 5 0 26.51 22.12 20.56 o 7 5 0 39.78 19.54 20.38 o 8 5 0 270.84 283.26 25.27 o 9 5 0 57.82 80.16 25.35 o 10 5 0 6.72 25.07 25.63 o 11 5 0 2001.88 2142.12 47.28 o 12 5 0 4.19 34.63 29.44 o 13 5 0 1989.48 2083.97 36.99 o 14 5 0 339.51 342.70 30.54 o 15 5 0 8.41 -10.68 41.65 o 16 5 0 51.46 125.10 42.57 o 0 6 0 20.14 41.14 22.36 o 1 6 0 116.86 90.59 22.48 o 2 6 0 4122.92 4032.22 59.29 o 3 6 0 792.80 707.65 19.46 o 4 6 0 3856.37 3415.87 32.27 o 5 6 0 20.29 16.72 20.58 o 6 6 0 1775.01 1729.07 26.38 o 7 6 0 165.22 139.81 21.37 o 8 6 0 212.14 198.76 26.04 o 9 6 0 2169.03 2217.90 132.46 o 10 6 0 3582.13 3646.01 473.02 o 11 6 0 0.85 30.16 41.65 o 12 6 0 661.73 679.04 31.41 o 13 6 0 2.96 -2.84 29.39 o 14 6 0 152.68 182.82 30.83 o 15 6 0 67.91 49.35 31.17 o 1 7 0 4238.06 4146.79 27.62 o 2 7 0 2777.49 2814.66 27.99 o 3 7 0 1228.30 1217.82 19.35 o 4 7 0 8.67 11.07 16.52 o 5 7 0 527.17 471.19 20.85 o 6 7 0 1339.79 1339.65 27.31 o 7 7 0 996.63 1094.64 32.55 o 8 7 0 90.32 84.25 21.11 o 9 7 0 1005.07 1105.56 77.97 o 10 7 0 454.05 484.05 23.19 o 11 7 0 164.07 225.67 41.27 o 12 7 0 211.34 251.55 30.06 o 13 7 0 30.65 23.33 28.09 o 14 7 0 0.49 -33.76 29.44 o 15 7 0 332.05 296.76 32.32 o 0 8 0 5166.11 4895.54 55.58 o 1 8 0 351.51 363.09 19.80 o 2 8 0 1346.86 1433.63 22.73 o 3 8 0 0.30 40.21 24.72 o 4 8 0 12.02 31.25 19.60 o 5 8 0 124.28 101.82 16.66 o 6 8 0 2090.37 1972.89 83.88 o 7 8 0 9.01 27.97 20.24 o 8 8 0 1722.18 1843.53 47.99 o 9 8 0 59.31 96.49 24.27 o 10 8 0 600.37 575.62 23.93 o 11 8 0 5.20 -72.63 44.15 o 12 8 0 28.47 57.38 29.77 o 13 8 0 123.38 174.98 30.21 o 14 8 0 499.49 496.22 31.94 o 1 9 0 634.94 722.29 19.65 o 2 9 0 3123.83 3149.73 24.19 o 3 9 0 648.53 646.54 23.05 o 4 9 0 85.42 101.32 19.68 o 5 9 0 27.51 63.09 18.99 o 6 9 0 318.58 392.29 18.34 o 7 9 0 246.45 259.01 18.39 o 8 9 0 640.19 714.21 21.67 o 9 9 0 92.77 84.78 60.36 o 10 9 0 683.47 705.19 25.97 o 11 9 0 8.86 43.34 29.44 o 12 9 0 0.18 -1.15 41.27 o 13 9 0 0.35 -8.42 29.20 o 0 10 0 1066.45 1085.69 33.75 o 1 10 0 836.72 816.13 18.37 o 2 10 0 498.64 566.97 19.00 o 3 10 0 226.15 244.70 23.39 o 4 10 0 26.47 29.21 17.44 o 5 10 0 2082.61 1969.74 39.38 o 6 10 0 508.98 577.55 19.61 o 7 10 0 81.77 85.62 20.55 o 8 10 0 493.78 550.12 21.82 o 9 10 0 1296.66 1346.05 31.91 o 10 10 0 336.49 305.75 21.83 o 11 10 0 73.90 100.72 30.01 o 12 10 0 481.13 503.92 44.06 o 13 10 0 172.29 167.14 31.26 o 1 11 0 1996.42 1990.78 29.81 o 2 11 0 100.85 124.70 17.44 o 3 11 0 23.87 2.68 26.34 o 4 11 0 20.99 -10.87 18.69 o 5 11 0 167.44 157.87 16.99 o 6 11 0 0.53 8.09 16.42 o 7 11 0 785.85 849.55 24.62 o 8 11 0 58.45 71.84 18.86 o 9 11 0 409.30 465.75 34.27 o 10 11 0 18.98 74.52 23.86 o 11 11 0 1.91 5.48 40.26 o 12 11 0 158.51 122.26 30.83 o 0 12 0 1691.06 1716.19 62.24 o 1 12 0 695.50 702.61 20.03 o 2 12 0 2274.47 2361.08 20.24 o 3 12 0 1.10 4.13 31.53 o 4 12 0 1875.73 1909.36 52.04 o 5 12 0 62.15 64.29 15.11 o 6 12 0 1238.25 1283.48 25.34 o 7 12 0 510.85 578.06 21.91 o 8 12 0 541.14 549.89 20.79 o 9 12 0 1.61 -17.59 19.43 o 10 12 0 704.88 709.94 26.31 o 1 13 0 954.90 1031.04 17.81 o 2 13 0 30.57 30.82 24.12 o 3 13 0 3429.92 3490.09 26.94 o 4 13 0 4.71 32.06 18.44 o 5 13 0 1659.77 1653.09 53.34 o 6 13 0 48.76 76.07 18.75 o 7 13 0 406.41 381.25 19.87 o 8 13 0 46.18 49.85 21.09 o 9 13 0 130.09 163.25 28.60 o 0 14 0 98.85 103.17 24.84 o 1 14 0 140.70 161.40 19.53 o 2 14 0 952.00 964.12 19.83 o 3 14 0 76.09 86.61 16.16 o 4 14 0 1246.74 1311.77 20.87 o 5 14 0 678.68 713.37 20.89 o 6 14 0 74.91 91.72 17.98 o 7 14 0 0.60 20.31 24.62 o 1 15 0 83.25 115.19 15.53 o 2 15 0 236.70 218.69 17.89 o 3 15 0 248.94 262.81 20.19 o 4 15 0 0.29 -8.47 19.69 o -17 1 1 335.23 328.10 19.79 o -16 1 1 168.22 174.31 18.72 o -15 1 1 1229.27 1173.15 48.37 o -14 1 1 18.18 15.94 19.41 o -13 1 1 678.83 624.38 31.47 o -12 1 1 74.79 74.39 19.06 o -11 1 1 2025.42 1973.29 26.38 o -10 1 1 501.52 517.05 20.07 o -9 1 1 1.67 13.56 19.95 o -8 1 1 5030.11 4868.55 284.63 o -7 1 1 3860.83 3650.83 177.49 o -6 1 1 5984.12 5967.00 123.70 o -5 1 1 216.91 177.93 32.79 o -4 1 1 6797.44 7028.59 58.90 o -3 1 1 3831.89 3865.83 153.77 o -2 1 1 68.74 46.34 32.79 o -1 1 1 2359.84 2165.75 94.70 o 1 1 1 1972.88 1822.23 47.21 o 2 1 1 8390.94 7569.33 67.63 o 3 1 1 15729.72 14661.63 814.81 o 4 1 1 929.67 864.72 32.84 o 5 1 1 1344.83 1391.46 30.17 o 6 1 1 2013.74 1900.72 120.16 o 7 1 1 4826.67 4452.59 153.36 o 8 1 1 2642.09 2425.14 56.44 o 9 1 1 198.01 161.89 24.94 o 10 1 1 408.79 388.83 26.12 o 11 1 1 0.99 -16.11 31.21 o 12 1 1 243.14 262.12 24.67 o 13 1 1 92.21 96.58 20.14 o 14 1 1 257.37 251.01 23.93 o 15 1 1 482.34 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23.88 o 15 2 1 336.58 304.13 21.55 o 16 2 1 584.50 559.98 41.48 o -16 3 1 93.50 76.58 24.12 o -15 3 1 34.94 32.22 20.75 o -14 3 1 279.23 270.63 24.33 o -13 3 1 2860.07 2730.60 110.60 o -12 3 1 1211.94 1145.15 27.51 o -11 3 1 2823.17 2854.55 50.50 o -10 3 1 324.22 302.01 25.71 o -9 3 1 57.58 42.31 24.73 o -8 3 1 1371.78 1419.65 29.53 o -7 3 1 56.19 40.98 29.23 o -6 3 1 7306.90 7564.36 120.52 o -5 3 1 3233.10 3059.33 70.52 o -4 3 1 3473.79 3220.54 82.81 o -3 3 1 765.92 640.64 21.76 o -2 3 1 2600.62 2250.13 72.85 o -1 3 1 4138.72 3758.28 87.00 o 0 3 1 4725.05 4555.46 58.63 o 1 3 1 9309.27 8906.16 137.92 o 2 3 1 1882.98 1687.36 33.82 o 3 3 1 2998.07 2601.15 87.63 o 4 3 1 4296.32 3691.02 211.73 o 5 3 1 16813.98 15595.13 1222.21 o 6 3 1 2739.26 2763.08 125.96 o 7 3 1 2568.89 2585.85 98.45 o 8 3 1 2.72 14.25 18.79 o 9 3 1 58.66 65.60 21.71 o 10 3 1 2049.76 2097.57 79.50 o 11 3 1 2443.79 2288.98 31.25 o 12 3 1 1395.12 1357.24 26.73 o 13 3 1 742.74 713.01 26.34 o 14 3 1 428.63 442.48 28.60 o 15 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12.99 29.77 o -14 6 1 0.16 -28.38 29.48 o -13 6 1 8.24 -50.45 28.81 o -12 6 1 436.25 408.40 30.45 o -11 6 1 14.42 43.00 30.11 o -10 6 1 898.90 889.53 71.92 o -9 6 1 681.45 671.55 29.18 o -8 6 1 1466.67 1507.23 62.85 o -7 6 1 767.08 794.94 20.50 o -6 6 1 362.31 338.06 18.74 o -5 6 1 9.07 0.92 19.27 o -4 6 1 137.28 215.95 18.75 o -3 6 1 1578.10 1658.55 25.24 o -2 6 1 210.00 227.81 23.04 o -1 6 1 1891.62 1809.09 23.99 o 0 6 1 2749.26 2564.68 24.12 o 1 6 1 174.67 187.34 18.70 o 2 6 1 105.54 131.18 19.27 o 3 6 1 131.53 71.58 20.75 o 4 6 1 0.16 22.10 19.56 o 5 6 1 335.44 369.09 20.45 o 6 6 1 438.48 395.46 24.83 o 7 6 1 2666.81 2592.92 65.53 o 8 6 1 1010.26 1079.35 38.84 o 9 6 1 320.16 347.42 41.15 o 10 6 1 2.17 13.47 25.25 o 11 6 1 558.14 528.76 24.39 o 12 6 1 329.80 310.47 30.83 o 13 6 1 1.90 30.40 28.91 o 14 6 1 174.09 131.93 29.77 o 15 6 1 457.03 405.56 30.83 o -15 7 1 240.46 290.99 31.60 o -14 7 1 23.42 79.94 29.48 o -13 7 1 0.25 25.73 27.80 o -12 7 1 700.34 680.39 43.43 o -11 7 1 144.89 139.15 41.60 o -10 7 1 3103.27 2848.24 40.50 o -9 7 1 5.36 39.89 27.28 o -8 7 1 94.70 89.34 18.40 o -7 7 1 22.72 37.78 17.95 o -6 7 1 17.73 24.14 19.54 o -5 7 1 1557.92 1501.60 26.17 o -4 7 1 7952.04 8009.15 92.31 o -3 7 1 3450.90 3295.16 35.75 o -2 7 1 1099.12 1066.72 22.22 o -1 7 1 1286.55 1328.95 30.59 o 0 7 1 74.60 79.09 17.35 o 1 7 1 81.92 75.31 17.67 o 2 7 1 607.79 646.71 26.66 o 3 7 1 4644.44 4515.08 45.74 o 4 7 1 2962.89 2859.55 33.69 o 5 7 1 1081.63 1009.40 20.05 o 6 7 1 128.16 142.47 19.24 o 7 7 1 2073.25 2142.92 39.26 o 8 7 1 373.65 380.16 25.47 o 9 7 1 2132.11 1992.94 237.19 o 10 7 1 0.26 -5.04 24.77 o 11 7 1 453.64 509.40 25.45 o 12 7 1 435.35 444.08 30.83 o 13 7 1 164.85 95.81 30.73 o 14 7 1 149.87 159.35 43.05 o 15 7 1 136.80 95.04 43.96 o -14 8 1 101.38 126.35 29.68 o -13 8 1 79.69 83.74 29.44 o -12 8 1 12.87 12.12 42.28 o -11 8 1 1241.03 1146.74 31.22 o -10 8 1 11.35 31.17 28.47 o -9 8 1 4169.70 4103.70 262.65 o -8 8 1 476.55 480.15 21.70 o -7 8 1 164.77 143.97 19.50 o 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