#------------------------------------------------------------------------------ #$Date: 2020-08-22 08:11:40 +0300 (Sat, 22 Aug 2020) $ #$Revision: 255585 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022240.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_2022240 _cell_angle_alpha 90.000 _cell_angle_beta 109.210 _cell_angle_gamma 90.000 _cell_length_a 14.5681 _cell_length_b 19.4770 _cell_length_c 17.8029 _exptl_crystal_F_000 1928.00 _reflns_d_resolution_high 0.8800 _cod_data_source_file vp3007Hijazi22sup2.hkl _cod_data_source_block Hijazi22 _shelx_title ' t1_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 333.51 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 4812.66 4917.98 79.53 o 4 0 0 2282.96 2368.33 47.01 o 6 0 0 236.81 249.78 17.79 o 8 0 0 1035.65 1070.42 36.74 o 10 0 0 919.38 908.42 56.50 o 12 0 0 1798.18 1701.25 83.06 o 14 0 0 73.15 30.53 67.14 o 2 1 0 3961.63 4347.34 54.52 o 3 1 0 14259.66 16242.17 178.22 o 4 1 0 6810.01 8230.92 95.46 o 5 1 0 164.85 168.46 9.57 o 6 1 0 17.52 11.62 6.95 o 7 1 0 32.66 24.97 9.91 o 8 1 0 4726.24 4746.65 66.64 o 9 1 0 11.51 -9.71 9.71 o 10 1 0 0.10 -0.21 12.49 o 11 1 0 1235.60 1259.27 42.64 o 12 1 0 209.26 236.63 25.08 o 13 1 0 1298.30 1277.81 62.38 o 14 1 0 40.87 -15.59 28.11 o 15 1 0 80.36 128.87 35.63 o 0 2 0 93136.29 103960.38 3092.17 o 1 2 0 6886.62 7674.25 99.19 o 2 2 0 922.28 1275.76 20.47 o 3 2 0 2015.21 1871.27 26.51 o 4 2 0 2267.11 3033.90 40.65 o 5 2 0 5929.62 6214.87 76.36 o 6 2 0 1423.16 1420.44 27.68 o 7 2 0 3659.14 3426.43 50.50 o 8 2 0 131.73 132.57 12.55 o 9 2 0 3203.60 3162.13 51.44 o 10 2 0 16.33 12.31 12.69 o 11 2 0 1224.82 1204.60 37.33 o 12 2 0 292.07 328.63 27.66 o 13 2 0 74.62 96.00 36.63 o 14 2 0 265.25 321.28 40.92 o 15 2 0 0.42 57.02 30.85 o 1 3 0 4177.93 4730.20 59.46 o 2 3 0 88.46 131.36 7.30 o 3 3 0 25.29 46.18 5.72 o 4 3 0 18057.55 19658.42 217.41 o 5 3 0 59.74 43.68 6.94 o 6 3 0 176.88 206.92 11.77 o 7 3 0 822.33 951.39 23.61 o 8 3 0 7190.86 6856.17 89.60 o 9 3 0 724.63 682.18 26.60 o 10 3 0 22.65 9.56 14.29 o 11 3 0 514.58 604.04 31.95 o 12 3 0 413.47 465.49 31.12 o 13 3 0 259.68 327.29 39.14 o 14 3 0 5.40 0.28 27.92 o 15 3 0 4.61 7.82 30.18 o 0 4 0 82014.91 97856.58 1472.70 o 1 4 0 1310.66 1023.89 18.73 o 2 4 0 7497.61 8408.78 96.19 o 3 4 0 7809.31 9392.20 108.01 o 4 4 0 5103.19 5000.05 62.82 o 5 4 0 8504.24 8485.14 101.55 o 6 4 0 2250.62 2420.94 38.14 o 7 4 0 10338.44 10498.56 137.65 o 8 4 0 1679.51 1657.58 46.30 o 9 4 0 2310.78 2003.31 43.46 o 10 4 0 935.52 849.96 31.76 o 11 4 0 597.76 611.23 29.40 o 12 4 0 57.64 83.39 21.84 o 13 4 0 150.18 157.69 31.60 o 14 4 0 119.66 115.39 32.84 o 15 4 0 62.19 61.53 33.55 o 1 5 0 1688.53 1773.41 28.67 o 2 5 0 3856.57 4295.58 53.59 o 3 5 0 23266.24 25653.87 281.05 o 4 5 0 11207.39 12921.12 147.65 o 5 5 0 937.29 885.69 19.93 o 6 5 0 2120.56 2138.84 35.39 o 7 5 0 231.17 260.44 13.45 o 8 5 0 3763.97 3842.72 64.10 o 9 5 0 4095.82 3923.00 92.58 o 10 5 0 194.04 234.95 20.76 o 11 5 0 720.25 678.53 30.81 o 12 5 0 722.57 755.20 45.80 o 13 5 0 82.78 116.15 29.29 o 14 5 0 59.19 49.05 36.41 o 15 5 0 343.54 377.83 45.97 o 0 6 0 1019.90 1215.01 40.02 o 1 6 0 12353.62 13869.82 167.52 o 2 6 0 6922.58 7614.13 90.04 o 3 6 0 14259.96 15502.33 174.91 o 4 6 0 14595.97 16232.34 183.95 o 5 6 0 785.83 1123.33 24.61 o 6 6 0 112.29 101.70 10.31 o 7 6 0 329.79 373.17 15.39 o 8 6 0 1609.75 1570.45 54.02 o 9 6 0 1233.64 1291.96 59.26 o 10 6 0 1040.84 1034.21 35.51 o 11 6 0 63.02 26.89 16.69 o 12 6 0 319.59 353.19 36.36 o 13 6 0 3.08 -22.41 22.41 o 14 6 0 192.84 231.81 37.98 o 15 6 0 139.16 194.04 39.78 o 1 7 0 784.00 695.42 18.59 o 2 7 0 18742.36 20735.74 247.77 o 3 7 0 23908.69 25456.38 281.06 o 4 7 0 400.98 558.17 26.28 o 5 7 0 4547.11 3764.91 53.59 o 6 7 0 589.46 557.39 28.13 o 7 7 0 36.05 30.59 13.49 o 8 7 0 950.26 1054.44 32.09 o 9 7 0 125.26 169.89 18.31 o 10 7 0 824.19 802.57 32.38 o 11 7 0 33.56 46.72 17.19 o 12 7 0 170.88 182.37 22.07 o 13 7 0 85.03 119.05 27.57 o 14 7 0 202.44 271.95 48.16 o 0 8 0 967.28 992.04 28.53 o 1 8 0 6639.12 6686.20 89.37 o 2 8 0 5379.06 5941.50 81.71 o 3 8 0 3344.67 3285.97 46.90 o 4 8 0 1735.08 1637.10 29.82 o 5 8 0 4144.34 3763.68 54.78 o 6 8 0 8750.85 8383.80 105.70 o 7 8 0 330.45 326.91 20.01 o 8 8 0 268.63 284.23 33.42 o 9 8 0 9.10 0.15 14.63 o 10 8 0 130.62 152.37 20.67 o 11 8 0 747.13 785.94 34.27 o 12 8 0 211.82 252.28 30.94 o 13 8 0 1.06 16.73 27.59 o 14 8 0 227.95 118.82 50.04 o 1 9 0 1217.70 1248.74 27.78 o 2 9 0 4672.04 5277.60 75.68 o 3 9 0 1.38 9.05 8.96 o 4 9 0 259.83 300.71 18.63 o 5 9 0 13365.57 13424.37 159.06 o 6 9 0 937.61 796.01 26.95 o 7 9 0 4592.74 4311.29 71.21 o 8 9 0 1139.56 1139.49 34.89 o 9 9 0 1212.13 1112.24 38.10 o 10 9 0 348.03 378.41 28.54 o 11 9 0 17.57 53.91 19.64 o 12 9 0 65.85 93.01 24.53 o 13 9 0 19.46 6.34 28.50 o 14 9 0 33.66 22.35 29.67 o 0 10 0 385.58 451.71 21.88 o 1 10 0 870.12 937.41 25.41 o 2 10 0 172.67 169.38 14.01 o 3 10 0 510.23 574.74 22.03 o 4 10 0 7.88 15.86 8.70 o 5 10 0 2003.68 2181.44 40.05 o 6 10 0 14597.02 14726.39 207.59 o 7 10 0 201.89 228.37 22.35 o 8 10 0 56.32 25.79 19.57 o 9 10 0 1.61 -5.50 16.47 o 10 10 0 338.37 374.67 29.12 o 11 10 0 17.81 38.15 21.79 o 12 10 0 2.87 -20.49 26.42 o 13 10 0 0.85 1.03 28.03 o 1 11 0 83.33 75.19 11.54 o 2 11 0 3117.49 2865.91 50.46 o 3 11 0 77.72 17.98 11.96 o 4 11 0 1835.31 1781.19 38.89 o 5 11 0 3028.37 2812.50 52.63 o 6 11 0 373.23 390.70 34.11 o 7 11 0 3573.23 3274.20 68.26 o 8 11 0 38.84 40.23 18.06 o 9 11 0 556.54 603.21 34.21 o 10 11 0 15.78 59.97 20.37 o 11 11 0 85.07 102.09 23.25 o 12 11 0 1.26 1.31 22.45 o 13 11 0 91.15 143.42 34.40 o 0 12 0 832.70 937.88 49.34 o 1 12 0 4727.72 4495.42 70.44 o 2 12 0 43.05 46.08 16.49 o 3 12 0 8389.86 8136.44 114.38 o 4 12 0 197.88 247.42 23.07 o 5 12 0 218.20 243.45 28.59 o 6 12 0 6680.58 6111.81 226.69 o 7 12 0 209.49 207.19 23.21 o 8 12 0 265.68 332.65 27.80 o 9 12 0 16.27 23.52 19.04 o 10 12 0 27.57 24.33 19.91 o 11 12 0 128.02 163.85 26.03 o 12 12 0 430.42 439.87 39.52 o 13 12 0 122.11 63.82 40.91 o 1 13 0 330.70 259.25 22.20 o 2 13 0 13406.70 13277.08 174.15 o 3 13 0 426.59 467.43 23.87 o 4 13 0 711.90 646.62 27.28 o 5 13 0 2527.48 2318.76 56.01 o 6 13 0 21.36 7.98 16.52 o 7 13 0 754.24 809.11 37.72 o 8 13 0 27.12 12.65 19.21 o 9 13 0 27.42 55.81 20.66 o 10 13 0 231.04 267.12 31.99 o 11 13 0 353.15 355.79 36.07 o 12 13 0 7.92 9.82 29.89 o 0 14 0 2.06 -13.30 21.32 o 1 14 0 7066.90 6513.23 108.33 o 2 14 0 1072.92 1059.69 38.23 o 3 14 0 4511.51 4411.59 88.38 o 4 14 0 414.93 401.32 24.12 o 5 14 0 293.25 309.88 32.11 o 6 14 0 55.65 59.01 19.18 o 7 14 0 98.78 78.41 21.43 o 8 14 0 122.36 109.28 23.63 o 9 14 0 16.71 -18.88 18.88 o 10 14 0 689.09 704.58 41.61 o 11 14 0 246.19 239.15 30.47 o 12 14 0 9.72 44.04 31.62 o 1 15 0 5.56 6.90 15.82 o 2 15 0 2862.17 2661.66 98.41 o 3 15 0 1880.16 1830.53 49.43 o 4 15 0 54.63 36.43 20.55 o 5 15 0 87.66 74.67 22.82 o 6 15 0 136.91 179.27 27.68 o 7 15 0 597.90 560.32 36.02 o 8 15 0 75.71 81.20 23.51 o 9 15 0 735.48 843.01 44.89 o 10 15 0 115.20 135.36 27.91 o 11 15 0 303.33 282.05 36.82 o 0 16 0 157.59 207.12 33.07 o 1 16 0 122.86 137.20 21.35 o 2 16 0 540.89 551.55 32.75 o 3 16 0 483.69 456.51 37.29 o 4 16 0 643.06 618.09 39.75 o 5 16 0 40.42 2.43 24.31 o 6 16 0 1899.84 1788.04 63.49 o 7 16 0 4.75 9.95 22.95 o 8 16 0 135.72 171.02 29.97 o 9 16 0 197.01 150.50 34.43 o 10 16 0 1075.38 1115.57 62.87 o 1 17 0 402.59 379.41 29.87 o 2 17 0 63.30 46.99 19.83 o 3 17 0 1736.89 1564.48 58.66 o 4 17 0 343.58 381.17 39.82 o 5 17 0 366.46 418.83 42.99 o 6 17 0 80.83 41.35 25.80 o 7 17 0 292.83 237.86 33.01 o 8 17 0 224.45 223.17 33.75 o 9 17 0 1029.51 1156.32 67.19 o 10 17 0 0.10 -29.69 29.69 o 0 18 0 2858.19 2713.78 115.16 o 1 18 0 41.40 25.96 21.20 o 2 18 0 587.67 627.46 37.21 o 3 18 0 26.35 1.86 22.70 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80.13 o 3 0 1 1360.93 1593.29 33.73 o 5 0 1 54.23 34.13 9.85 o 7 0 1 6792.39 7811.37 138.66 o 9 0 1 92.06 72.55 19.45 o 11 0 1 750.74 813.79 75.68 o 13 0 1 10.69 -25.37 36.41 o 15 0 1 41.12 77.75 44.96 o -15 1 1 1.85 -5.31 28.91 o -14 1 1 1296.52 1301.39 65.13 o -13 1 1 0.33 20.06 19.51 o -12 1 1 858.54 874.88 38.97 o -11 1 1 5.52 2.55 15.35 o -10 1 1 528.20 476.25 24.00 o -9 1 1 1101.50 1171.51 28.67 o -8 1 1 0.43 -1.35 8.58 o -7 1 1 1364.27 1272.50 26.09 o -6 1 1 1365.99 1210.99 23.70 o -5 1 1 1974.72 2050.81 31.08 o -4 1 1 3.66 2.71 4.65 o -3 1 1 365.86 389.86 11.71 o -2 1 1 10750.34 10068.84 119.02 o -1 1 1 6029.48 3526.79 116.21 o 1 1 1 3100.62 3714.38 52.08 o 2 1 1 8781.45 10167.14 120.48 o 3 1 1 1316.67 1001.58 17.54 o 4 1 1 159.55 139.32 18.23 o 5 1 1 37.47 68.78 7.85 o 6 1 1 2067.17 1652.86 29.59 o 7 1 1 4341.54 4435.28 62.08 o 8 1 1 3286.09 3084.47 49.40 o 9 1 1 36.93 55.21 12.00 o 10 1 1 799.05 840.88 32.34 o 11 1 1 358.43 410.66 28.08 o 12 1 1 815.30 840.24 60.26 o 13 1 1 213.88 151.06 35.68 o 14 1 1 104.33 136.21 35.73 o 15 1 1 0.01 -28.07 28.07 o -15 2 1 122.99 129.48 49.98 o -14 2 1 44.52 55.02 28.88 o -13 2 1 703.75 799.81 39.39 o -12 2 1 653.24 541.02 35.47 o -11 2 1 80.41 79.09 16.79 o -10 2 1 1845.93 1727.53 43.34 o -9 2 1 1295.94 1257.89 29.83 o -8 2 1 2015.80 1650.50 34.40 o -7 2 1 2.09 5.15 7.87 o -6 2 1 2120.01 1680.08 28.93 o -5 2 1 3171.74 2832.15 39.83 o -4 2 1 3596.75 4140.13 56.67 o -3 2 1 2431.86 2618.15 37.45 o -2 2 1 3803.20 3957.17 50.64 o -1 2 1 13356.40 13765.28 149.67 o 0 2 1 230.55 199.52 5.99 o 1 2 1 465.36 391.65 8.36 o 2 2 1 12.93 3.52 3.99 o 3 2 1 79.78 113.18 9.83 o 4 2 1 321.39 260.59 10.55 o 5 2 1 233.98 291.10 12.18 o 6 2 1 6304.02 6741.89 84.79 o 7 2 1 1987.76 2066.43 37.46 o 8 2 1 3590.13 3501.95 54.01 o 9 2 1 1125.55 1058.53 28.59 o 10 2 1 1953.12 1764.46 41.80 o 11 2 1 320.47 440.91 25.75 o 12 2 1 0.92 -6.06 23.04 o 13 2 1 78.25 88.46 30.65 o 14 2 1 44.64 41.83 30.63 o 15 2 1 16.48 -11.58 30.30 o -15 3 1 0.19 0.11 29.13 o -14 3 1 369.74 372.62 41.05 o -13 3 1 33.46 22.16 19.13 o -12 3 1 69.12 100.24 20.40 o -11 3 1 97.26 108.83 17.62 o -10 3 1 553.86 666.69 31.87 o -9 3 1 4206.52 3945.85 65.66 o -8 3 1 1.15 2.02 8.45 o -7 3 1 7.55 11.08 7.70 o -6 3 1 137.23 120.99 9.33 o -5 3 1 8263.05 7774.55 100.87 o -4 3 1 3462.79 3237.39 47.09 o -3 3 1 5437.71 6702.43 84.61 o -2 3 1 772.45 804.36 22.76 o -1 3 1 4664.34 4883.33 56.68 o 0 3 1 693.70 673.69 13.29 o 1 3 1 1897.54 2380.79 33.45 o 2 3 1 9596.72 9299.79 105.27 o 3 3 1 21884.96 21128.28 231.71 o 4 3 1 1176.39 1063.55 20.36 o 5 3 1 771.33 763.43 18.75 o 6 3 1 228.68 245.88 16.75 o 7 3 1 10065.14 9687.89 118.42 o 8 3 1 2749.21 2563.03 49.18 o 9 3 1 32.20 46.93 13.36 o 10 3 1 1605.97 1454.89 39.17 o 11 3 1 1365.10 1252.75 42.83 o 12 3 1 9.89 16.09 23.97 o 13 3 1 0.80 20.44 27.09 o 14 3 1 39.62 58.85 32.41 o 15 3 1 7.00 7.09 30.49 o -15 4 1 30.58 48.66 30.94 o -14 4 1 0.01 10.57 27.50 o -13 4 1 4.81 29.98 19.77 o -12 4 1 26.38 31.10 16.72 o -11 4 1 787.17 689.87 30.73 o -10 4 1 1900.21 1657.48 55.08 o -9 4 1 2675.23 2460.93 48.51 o -8 4 1 3319.32 3168.61 54.90 o -7 4 1 2083.32 1754.42 36.11 o -6 4 1 2128.40 1967.88 36.85 o -5 4 1 4409.55 4251.33 61.57 o -4 4 1 1298.21 1321.93 25.72 o -3 4 1 78.17 135.37 7.04 o -2 4 1 2226.62 1915.71 29.30 o -1 4 1 31477.82 35064.13 401.81 o 0 4 1 8148.97 9160.11 111.22 o 1 4 1 952.97 1033.17 19.49 o 2 4 1 4170.14 4471.94 55.18 o 3 4 1 3455.49 3304.96 43.94 o 4 4 1 213.30 275.40 11.80 o 5 4 1 78.55 84.62 8.64 o 6 4 1 10121.32 10352.65 124.11 o 7 4 1 2971.55 2708.67 43.88 o 8 4 1 1215.46 1200.12 28.60 o 9 4 1 1878.69 1787.24 41.35 o 10 4 1 3195.61 3032.81 58.84 o 11 4 1 73.47 88.29 19.73 o 12 4 1 842.89 909.60 57.48 o 13 4 1 82.19 104.62 29.98 o 14 4 1 63.09 42.47 31.83 o 15 4 1 234.62 315.00 43.78 o -15 5 1 152.39 200.39 43.20 o -14 5 1 38.34 53.64 32.80 o -13 5 1 21.36 38.85 20.39 o -12 5 1 310.73 299.23 25.26 o -11 5 1 375.94 426.25 26.28 o -10 5 1 1997.52 1831.42 43.49 o -9 5 1 2477.38 2329.33 56.08 o -8 5 1 62.08 50.57 12.42 o -7 5 1 198.33 234.96 16.06 o -6 5 1 32.06 40.65 9.74 o -5 5 1 4711.91 4192.11 61.65 o -4 5 1 6600.26 6335.57 77.35 o -3 5 1 591.00 772.86 17.06 o -2 5 1 4574.82 4672.91 61.20 o -1 5 1 22081.14 23546.39 256.62 o 0 5 1 639.42 733.48 16.50 o 1 5 1 2138.37 2518.61 37.82 o 2 5 1 27063.48 30211.50 351.48 o 3 5 1 3741.09 3982.10 52.17 o 4 5 1 9050.02 9897.15 116.48 o 5 5 1 7339.99 7800.70 102.20 o 6 5 1 3.49 22.24 8.63 o 7 5 1 5303.58 5237.25 71.79 o 8 5 1 5452.51 5199.70 80.45 o 9 5 1 86.19 115.24 16.50 o 10 5 1 1159.28 1219.27 37.92 o 11 5 1 1319.84 1325.17 53.81 o 12 5 1 64.14 81.72 23.78 o 13 5 1 1.15 22.32 26.26 o 14 5 1 529.75 582.36 51.38 o -15 6 1 43.47 71.94 31.62 o -14 6 1 15.68 32.85 28.03 o -13 6 1 431.34 402.32 29.39 o -12 6 1 68.85 130.43 20.41 o -11 6 1 1728.48 1518.04 43.06 o -10 6 1 1349.82 1317.19 42.63 o -9 6 1 4198.11 3774.56 87.90 o -8 6 1 1.34 8.95 10.78 o -7 6 1 3.39 -5.95 8.95 o -6 6 1 1364.39 1304.41 29.96 o -5 6 1 6297.61 6282.81 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