#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:46:55 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199186 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242221.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_2242221 _cell_angle_alpha 90.000 _cell_angle_beta 114.012 _cell_angle_gamma 90.000 _cell_length_a 11.8680 _cell_length_b 12.5514 _cell_length_c 6.4386 _exptl_crystal_F_000 1193.67 _reflns_d_resolution_high 0.6000 _cod_data_source_file hp2074Isup2.hkl _cod_data_source_block I _shelx_title ' EL15_D176_DRX4_AS_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 534.04 _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 2 0 0 9391.27 10092.42 294.40 o 4 0 0 254883.50 221553.14 10387.60 o 6 0 0 43440.54 45019.84 752.86 o 8 0 0 77685.25 76138.91 1266.60 o 10 0 0 38480.57 39761.85 679.31 o 12 0 0 10268.13 10370.70 174.18 o 14 0 0 21067.40 20669.04 380.58 o 16 0 0 1742.75 1822.92 76.92 o 18 0 0 17561.12 17530.46 421.05 o 3 1 0 22011.38 22885.44 270.61 o 5 1 0 29836.54 32302.28 314.17 o 7 1 0 16921.76 17566.01 201.46 o 9 1 0 1592.35 1871.32 52.23 o 11 1 0 3027.54 3119.43 51.10 o 13 1 0 3791.91 4003.23 70.48 o 15 1 0 773.55 667.35 27.45 o 17 1 0 654.47 815.91 34.70 o 0 2 0 519.53 917.03 33.53 o 2 2 0 21003.17 22050.17 451.13 o 4 2 0 1686.72 1801.58 47.44 o 6 2 0 14245.81 14823.97 150.09 o 8 2 0 4533.74 4659.81 59.83 o 10 2 0 1870.43 1927.44 59.91 o 12 2 0 5106.63 5098.25 75.97 o 14 2 0 98.99 139.87 15.39 o 16 2 0 3235.05 3199.94 72.39 o 1 3 0 13.51 30.31 3.35 o 3 3 0 13621.19 13095.62 172.07 o 5 3 0 25139.35 26565.26 267.57 o 7 3 0 34428.96 34945.92 323.40 o 9 3 0 3981.97 4239.21 53.44 o 11 3 0 24357.68 24604.46 296.88 o 13 3 0 1584.18 1517.50 37.66 o 15 3 0 4494.72 4550.67 100.88 o 17 3 0 1710.88 1833.50 59.66 o 0 4 0 11057.47 11821.64 155.56 o 2 4 0 285196.47 265193.22 3761.93 o 4 4 0 55731.60 58129.89 818.40 o 6 4 0 133682.50 135404.56 1239.21 o 8 4 0 11963.44 12702.87 132.96 o 10 4 0 23458.89 22896.86 263.73 o 12 4 0 21935.68 21994.35 258.03 o 14 4 0 4553.97 4672.67 89.54 o 16 4 0 13640.16 13049.50 263.67 o 1 5 0 91.09 208.89 5.49 o 3 5 0 30031.26 32274.75 422.18 o 5 5 0 3102.63 3128.51 37.86 o 7 5 0 3654.76 3760.72 43.45 o 9 5 0 3326.53 3261.81 47.53 o 11 5 0 788.33 719.16 21.03 o 13 5 0 4196.52 4104.02 80.22 o 15 5 0 1.94 32.20 13.08 o 17 5 0 821.68 798.25 46.94 o 0 6 0 109016.16 107880.73 2823.74 o 2 6 0 1436.23 1736.18 40.37 o 4 6 0 29091.92 30458.22 294.36 o 6 6 0 11926.60 12317.71 145.51 o 8 6 0 534.56 618.37 37.83 o 10 6 0 13912.42 14137.49 160.18 o 12 6 0 24.07 93.68 20.46 o 14 6 0 7728.34 7761.10 147.79 o 16 6 0 1807.90 1796.73 59.01 o 1 7 0 1266.27 1234.12 16.24 o 3 7 0 5674.98 5955.82 67.04 o 5 7 0 29847.46 30300.30 313.68 o 7 7 0 953.13 1012.23 19.75 o 9 7 0 9851.34 10137.32 128.35 o 11 7 0 70.38 99.32 15.43 o 13 7 0 7431.02 7419.62 141.46 o 15 7 0 1528.14 1683.43 64.86 o 17 7 0 1367.13 1487.73 64.52 o 0 8 0 77780.88 76269.34 1173.16 o 2 8 0 27060.54 27797.79 323.56 o 4 8 0 29111.38 30141.95 407.03 o 6 8 0 13977.44 14329.50 207.13 o 8 8 0 24243.72 24959.19 311.12 o 10 8 0 8739.41 8866.16 151.90 o 12 8 0 9805.02 9872.10 155.64 o 14 8 0 1043.40 1066.20 43.84 o 16 8 0 5479.82 5503.66 121.23 o 1 9 0 15345.09 15364.25 145.15 o 3 9 0 342.77 328.04 11.81 o 5 9 0 14708.94 14514.12 182.30 o 7 9 0 1529.29 1373.91 29.53 o 9 9 0 14588.53 14515.56 193.31 o 11 9 0 382.44 342.14 22.88 o 13 9 0 2734.65 2664.80 70.85 o 15 9 0 2667.86 2547.56 73.32 o 0 10 0 8892.41 8564.91 120.62 o 2 10 0 23477.68 23858.26 248.67 o 4 10 0 7880.94 7766.24 105.43 o 6 10 0 9770.54 9850.50 145.95 o 8 10 0 11188.58 11431.56 217.00 o 10 10 0 179.59 227.93 17.21 o 12 10 0 8833.25 9145.42 151.49 o 14 10 0 383.92 384.93 31.69 o 1 11 0 394.34 360.14 9.40 o 3 11 0 568.41 510.75 12.38 o 5 11 0 479.83 487.98 18.73 o 7 11 0 160.72 199.18 18.34 o 9 11 0 751.74 780.67 30.13 o 11 11 0 2166.98 2326.10 64.24 o 13 11 0 1096.23 1155.09 46.57 o 15 11 0 61.35 72.10 17.90 o 0 12 0 24661.87 24043.81 377.15 o 2 12 0 409.88 550.34 23.33 o 4 12 0 11739.67 11855.24 132.05 o 6 12 0 10893.88 10893.54 185.08 o 8 12 0 864.07 912.69 33.92 o 10 12 0 6963.74 7131.73 123.23 o 12 12 0 308.99 425.30 51.85 o 14 12 0 5910.57 6171.90 151.57 o 1 13 0 1821.53 1882.08 33.11 o 3 13 0 16751.43 16425.84 191.76 o 5 13 0 243.41 280.87 15.37 o 7 13 0 8399.93 8203.44 133.22 o 9 13 0 939.83 931.21 34.75 o 11 13 0 2910.87 2827.14 74.04 o 13 13 0 1635.79 1575.05 64.81 o 0 14 0 6618.90 6551.28 131.83 o 2 14 0 15935.80 15939.52 190.08 o 4 14 0 4003.26 4103.70 60.48 o 6 14 0 11209.21 11467.23 172.64 o 8 14 0 279.61 351.82 26.70 o 10 14 0 7923.98 7992.69 137.47 o 12 14 0 445.71 577.06 83.64 o 1 15 0 1239.69 1227.51 29.52 o 3 15 0 90.20 87.57 9.36 o 5 15 0 2263.40 2276.53 50.33 o 7 15 0 1554.39 1501.23 37.21 o 9 15 0 2490.17 2502.16 61.95 o 11 15 0 1223.25 1258.00 48.02 o 0 16 0 7.84 13.35 9.47 o 2 16 0 7325.80 7151.88 105.38 o 4 16 0 222.62 268.27 31.57 o 6 16 0 2864.04 2892.09 63.53 o 8 16 0 1655.52 1631.27 40.72 o 10 16 0 465.82 543.91 35.91 o 1 17 0 2708.12 2806.24 53.76 o 3 17 0 3676.58 3647.93 72.34 o 5 17 0 2119.89 2154.19 57.60 o 7 17 0 1433.92 1476.98 63.54 o 9 17 0 1900.56 1867.00 49.98 o 0 18 0 21212.80 20992.82 388.43 o 2 18 0 18.76 57.36 11.86 o 4 18 0 9765.59 9726.68 173.08 o 6 18 0 1286.20 1391.37 54.74 o 8 18 0 2854.56 2998.66 67.44 o 1 19 0 44.09 53.43 16.24 o 3 19 0 4297.40 4282.77 93.38 o 5 19 0 872.29 841.58 36.66 o 7 19 0 5535.70 5538.95 103.41 o 0 20 0 4857.98 5031.78 156.68 o 2 20 0 6.98 27.98 13.57 o 4 20 0 2268.43 2115.88 60.73 o -17 1 1 997.06 988.30 44.16 o -15 1 1 7.54 10.52 11.12 o -13 1 1 5606.40 5415.67 79.95 o -11 1 1 4503.55 4261.98 69.17 o -9 1 1 4422.47 4202.70 60.10 o -7 1 1 147.45 138.32 10.04 o -5 1 1 22.08 64.30 9.26 o -3 1 1 15.96 15.65 2.74 o -1 1 1 90.83 81.97 2.52 o 1 1 1 8711.61 9019.13 65.69 o 3 1 1 4103.68 4210.74 39.43 o 5 1 1 27896.07 28353.50 282.86 o 7 1 1 1267.60 1290.24 21.27 o 9 1 1 72.06 105.47 7.56 o 11 1 1 2145.27 2195.47 45.11 o 13 1 1 1218.70 1256.85 34.84 o 15 1 1 4091.01 4102.09 76.08 o 17 1 1 2263.26 2308.13 67.41 o -18 2 1 4397.94 4182.85 100.25 o -16 2 1 7220.18 7276.97 143.51 o -14 2 1 3679.12 3701.68 67.94 o -12 2 1 657.10 682.36 21.29 o -10 2 1 46.41 60.39 7.28 o -8 2 1 12.35 15.29 4.75 o -6 2 1 4505.23 4460.66 57.59 o -4 2 1 23.60 45.96 3.85 o -2 2 1 4279.59 4248.45 43.49 o 0 2 1 1381.32 1458.77 22.47 o 2 2 1 184.58 216.88 4.98 o 4 2 1 2842.40 2822.19 29.42 o 6 2 1 4530.03 4532.68 46.39 o 8 2 1 12212.72 12214.71 123.37 o 10 2 1 10083.36 9886.62 135.87 o 12 2 1 1778.67 1747.56 40.86 o 14 2 1 98.63 138.67 14.84 o 16 2 1 937.04 986.88 42.63 o -17 3 1 950.45 948.76 43.14 o -15 3 1 371.66 381.75 26.17 o -13 3 1 1483.78 1473.52 33.24 o -11 3 1 4084.09 3768.80 58.16 o -9 3 1 19.01 42.59 7.21 o -7 3 1 3178.90 2912.16 37.72 o -5 3 1 105.79 104.97 8.17 o -3 3 1 8024.58 7976.36 99.49 o -1 3 1 47.14 67.71 5.65 o 1 3 1 14468.49 15215.64 139.32 o 3 3 1 7239.67 7853.24 72.29 o 5 3 1 9154.07 9282.25 83.92 o 7 3 1 203.57 236.65 8.43 o 9 3 1 7317.46 7222.13 108.38 o 11 3 1 298.60 311.58 18.11 o 13 3 1 3027.56 3030.53 66.92 o 15 3 1 772.28 848.25 45.48 o 17 3 1 1178.18 1113.78 46.24 o -18 4 1 1702.81 1710.85 68.53 o -16 4 1 12.03 54.22 13.33 o -14 4 1 371.13 365.01 22.05 o -12 4 1 1312.47 1250.15 29.21 o -10 4 1 1633.36 1629.19 27.69 o -8 4 1 11758.81 11342.41 135.88 o -6 4 1 10278.46 10420.82 107.98 o -4 4 1 3556.46 3029.25 40.29 o -2 4 1 4317.46 4114.56 40.64 o 0 4 1 22209.25 22332.30 227.55 o 2 4 1 376.34 393.43 6.89 o 4 4 1 208.55 194.34 5.96 o 6 4 1 11217.76 10971.60 99.31 o 8 4 1 654.86 721.52 16.51 o 10 4 1 8123.85 7923.04 113.29 o 12 4 1 747.26 735.14 25.30 o 14 4 1 1989.76 1926.66 60.11 o 16 4 1 154.80 174.99 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6 1 26.09 13.09 12.81 o -17 7 1 407.52 414.94 33.54 o -15 7 1 8047.44 7533.05 147.39 o -13 7 1 113.84 157.79 16.41 o -11 7 1 9184.88 9021.96 119.49 o -9 7 1 3095.84 2861.76 47.63 o -7 7 1 5257.79 5039.75 64.03 o -5 7 1 11280.86 11222.79 132.19 o -3 7 1 833.04 739.45 13.85 o -1 7 1 37232.11 37423.83 338.77 o 1 7 1 240.91 222.89 11.19 o 3 7 1 40317.13 40540.15 447.78 o 5 7 1 1910.93 1870.95 27.96 o 7 7 1 29667.91 29851.63 296.15 o 9 7 1 48.09 63.75 8.41 o 11 7 1 3332.90 3325.30 112.99 o 13 7 1 522.43 473.75 31.99 o 15 7 1 2396.38 2279.43 67.31 o -16 8 1 1609.66 1507.31 54.42 o -14 8 1 230.55 252.48 23.71 o -12 8 1 6.36 15.90 9.05 o -10 8 1 4250.62 4282.64 66.20 o -8 8 1 14042.80 13821.76 179.30 o -6 8 1 17205.87 17263.10 199.92 o -4 8 1 10356.32 10213.45 159.27 o -2 8 1 14856.59 14425.90 136.12 o 0 8 1 19207.98 19552.35 173.11 o 2 8 1 14518.61 14658.06 154.43 o 4 8 1 2808.07 2687.94 47.31 o 6 8 1 22.51 41.67 7.67 o 8 8 1 9197.44 9157.39 117.29 o 10 8 1 1778.11 1893.68 53.77 o 12 8 1 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3277.77 3305.67 94.25 o -15 11 1 250.94 262.53 32.07 o -13 11 1 15973.38 15882.86 238.44 o -11 11 1 46.60 62.79 11.72 o -9 11 1 12214.34 12000.03 165.77 o -7 11 1 2747.74 2702.64 56.51 o -5 11 1 8702.69 8543.79 192.16 o -3 11 1 16767.74 16649.56 205.52 o -1 11 1 4.84 27.07 4.46 o 1 11 1 35283.33 34286.87 354.03 o 3 11 1 3252.72 3189.15 42.14 o 5 11 1 39056.84 38438.95 508.67 o 7 11 1 3779.03 3648.27 71.06 o 9 11 1 11444.80 11450.29 202.82 o 11 11 1 355.00 390.81 51.09 o 13 11 1 2989.10 3005.86 79.68 o -14 12 1 152.79 214.51 24.88 o -12 12 1 25.63 53.20 27.21 o -10 12 1 1586.78 1581.43 66.61 o -8 12 1 4404.42 4493.47 83.96 o -6 12 1 13033.48 12498.76 315.20 o -4 12 1 3430.85 3397.02 54.07 o -2 12 1 10176.40 10003.75 112.33 o 0 12 1 11175.88 10803.95 120.90 o 2 12 1 3777.34 3696.62 48.10 o 4 12 1 269.56 298.07 13.71 o 6 12 1 190.30 205.39 12.87 o 8 12 1 16.02 34.09 10.76 o 10 12 1 2080.80 2105.96 70.98 o 12 12 1 1750.88 1717.11 65.84 o -13 13 1 8.90 38.40 14.38 o -11 13 1 28.92 79.04 15.78 o -9 13 1 608.87 682.52 29.80 o -7 13 1 301.16 315.18 23.36 o -5 13 1 158.94 170.64 11.14 o -3 13 1 35.08 41.60 9.15 o -1 13 1 1212.13 1173.75 24.11 o 1 13 1 583.97 566.07 16.05 o 3 13 1 423.23 474.59 14.04 o 5 13 1 6.55 29.92 17.70 o 7 13 1 77.64 97.88 14.42 o 9 13 1 10.77 16.84 10.97 o 11 13 1 746.12 794.44 44.60 o 13 13 1 214.17 264.48 31.96 o -14 14 1 163.61 174.80 27.03 o -12 14 1 1125.32 1139.78 65.78 o -10 14 1 7909.10 7939.81 145.23 o -8 14 1 3.65 26.88 8.60 o -6 14 1 15085.24 14777.47 192.91 o -4 14 1 81.37 103.63 14.58 o -2 14 1 21138.42 20887.64 269.37 o 0 14 1 49.18 102.76 8.35 o 2 14 1 13806.91 13397.67 175.09 o 4 14 1 2355.03 2312.98 44.44 o 6 14 1 738.94 759.49 29.92 o 8 14 1 10820.70 10714.36 171.25 o 10 14 1 52.50 57.94 17.37 o 12 14 1 7941.74 7916.71 181.85 o -13 15 1 477.21 515.23 36.45 o -11 15 1 7438.35 7412.83 131.92 o -9 15 1 75.21 91.08 14.26 o -7 15 1 7380.39 7272.03 120.80 o -5 15 1 1570.36 1596.53 38.35 o -3 15 1 1188.50 1217.36 30.44 o -1 15 1 11061.30 10591.10 143.58 o 1 15 1 471.27 465.25 20.33 o 3 15 1 12276.29 12128.51 163.12 o 5 15 1 3466.60 3381.34 65.99 o 7 15 1 10451.51 10444.24 167.97 o 9 15 1 805.51 797.94 35.13 o 11 15 1 2643.86 2730.25 90.67 o -12 16 1 948.26 934.41 35.62 o -10 16 1 247.82 258.15 19.80 o -8 16 1 3445.06 3387.32 71.28 o -6 16 1 427.36 427.66 26.23 o -4 16 1 2376.36 2305.48 49.50 o -2 16 1 44.25 57.78 9.07 o 0 16 1 3951.46 3853.32 72.60 o 2 16 1 15.01 12.04 8.25 o 4 16 1 418.27 424.55 19.59 o 6 16 1 87.91 98.06 10.58 o 8 16 1 1360.60 1385.74 36.68 o 10 16 1 75.82 84.86 19.35 o -11 17 1 739.35 820.48 54.38 o -9 17 1 3375.72 3376.30 73.35 o -7 17 1 286.27 284.27 24.20 o -5 17 1 70.48 87.49 14.30 o -3 17 1 93.72 116.73 16.17 o -1 17 1 439.11 464.10 22.39 o 1 17 1 1688.62 1633.23 42.87 o 3 17 1 1126.09 1105.56 34.22 o 5 17 1 1623.78 1622.04 46.81 o 7 17 1 16.26 24.76 8.05 o 9 17 1 340.35 354.04 25.98 o -8 18 1 4407.43 4252.79 85.69 o -6 18 1 67.64 82.59 14.94 o -4 18 1 10713.03 10053.20 177.52 o -2 18 1 1.36 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