#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:06:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181905 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/05/2240593.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240593 _cell_angle_alpha 90.000 _cell_angle_beta 97.803 _cell_angle_gamma 90.000 _cell_length_a 7.8930 _cell_length_b 16.8088 _cell_length_c 20.9962 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.7486 _cod_data_source_file gw2151Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' db081 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 729.06 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 2 0 0 386568.25 320105.22 6766.63 o 4 0 0 221319.11 211619.56 2820.10 o 6 0 0 16658.78 17453.68 147.60 o 8 0 0 278.19 231.34 23.62 o 10 0 0 1532.86 1657.66 38.95 o 1 1 0 3.67 -3.96 3.96 o 3 1 0 10776.62 11099.03 93.34 o 5 1 0 687.40 877.98 13.00 o 7 1 0 417.26 393.04 12.67 o 9 1 0 53.62 65.71 10.70 o 0 2 0 407347.25 306843.75 6684.68 o 2 2 0 367755.50 313834.66 3308.26 o 4 2 0 131175.86 129255.61 807.79 o 6 2 0 21912.82 22216.44 124.79 o 8 2 0 472.15 392.26 17.11 o 10 2 0 933.81 995.11 35.03 o 1 3 0 19385.56 20298.96 396.74 o 3 3 0 5669.69 6152.12 43.49 o 5 3 0 70.77 118.15 7.77 o 7 3 0 4246.14 4186.91 36.40 o 9 3 0 169.48 235.81 22.78 o 0 4 0 308180.19 270233.12 6489.64 o 2 4 0 318826.97 279677.81 2368.97 o 4 4 0 68046.21 66802.35 392.90 o 6 4 0 8253.33 8202.22 66.49 o 8 4 0 33.04 52.91 14.96 o 10 4 0 895.08 915.18 35.10 o 1 5 0 2481.70 2578.02 33.76 o 3 5 0 214.28 241.86 17.43 o 5 5 0 3478.79 3627.67 30.91 o 7 5 0 1686.12 1614.11 27.25 o 9 5 0 0.30 -15.12 15.12 o 0 6 0 182262.75 176139.75 1983.82 o 2 6 0 207346.84 195883.06 2276.50 o 4 6 0 48271.81 48205.36 308.47 o 6 6 0 4072.53 4037.23 41.12 o 8 6 0 376.72 359.88 25.87 o 10 6 0 777.05 819.04 37.68 o 1 7 0 8.60 24.16 9.16 o 3 7 0 12207.10 13048.31 119.46 o 5 7 0 10036.41 10246.05 82.52 o 7 7 0 991.36 997.83 25.99 o 9 7 0 215.88 209.21 25.13 o 0 8 0 114967.97 114735.23 1764.88 o 2 8 0 119495.27 116818.20 883.59 o 4 8 0 43601.21 44948.08 349.91 o 6 8 0 7313.77 7336.37 83.95 o 8 8 0 132.45 147.38 39.67 o 1 9 0 1189.40 1178.40 18.10 o 3 9 0 1344.16 1306.29 22.57 o 5 9 0 4883.65 4789.07 60.45 o 7 9 0 278.01 284.47 24.46 o 9 9 0 56.39 33.99 20.24 o 0 10 0 121959.90 120656.30 2679.57 o 2 10 0 53634.05 55107.50 392.45 o 4 10 0 35492.20 36134.27 312.72 o 6 10 0 10623.13 10711.93 114.17 o 8 10 0 203.83 168.37 23.00 o 1 11 0 854.62 889.15 16.63 o 3 11 0 6415.73 6532.15 72.05 o 5 11 0 4090.42 4036.47 55.39 o 7 11 0 2659.45 2528.50 51.11 o 9 11 0 31.29 54.01 21.39 o 0 12 0 39808.51 40285.46 463.94 o 2 12 0 22315.20 22699.20 172.24 o 4 12 0 9936.91 9855.53 103.51 o 6 12 0 2943.28 2784.89 48.02 o 8 12 0 367.12 362.54 44.15 o 1 13 0 1177.25 1220.71 25.28 o 3 13 0 14405.39 14263.80 137.65 o 5 13 0 5734.79 5789.59 72.87 o 7 13 0 1323.77 1260.78 38.12 o 0 14 0 1751.95 2014.57 48.49 o 2 14 0 6711.96 7054.65 82.79 o 4 14 0 2668.45 2775.55 55.36 o 6 14 0 1238.95 1233.18 47.25 o 8 14 0 19.18 66.47 28.79 o 1 15 0 1037.61 1065.69 29.07 o 3 15 0 1381.17 1336.82 36.87 o 5 15 0 2300.21 2216.80 42.93 o 7 15 0 924.04 953.90 36.41 o 0 16 0 57.82 141.85 39.90 o 2 16 0 1121.09 1256.19 51.19 o 4 16 0 7.35 55.71 28.12 o 6 16 0 2.16 55.15 23.50 o 1 17 0 916.79 911.27 34.87 o 3 17 0 2832.30 2648.61 54.69 o 5 17 0 3304.14 3235.11 65.08 o 0 18 0 745.49 795.95 50.15 o 2 18 0 297.85 384.93 38.83 o 4 18 0 131.86 230.72 27.51 o 6 18 0 1.30 52.17 34.72 o 1 19 0 1582.33 1490.48 43.56 o 3 19 0 471.29 448.39 29.19 o 5 19 0 1778.68 1731.09 50.62 o 0 20 0 569.33 900.53 132.98 o 2 20 0 1968.44 2118.73 61.00 o 4 20 0 83.05 175.62 25.13 o 1 21 0 113.21 98.92 28.93 o 3 21 0 473.99 581.64 51.08 o -9 1 1 2152.42 2101.72 29.39 o -7 1 1 17120.33 17704.89 108.17 o -5 1 1 15322.82 15741.53 93.02 o -3 1 1 28662.44 30658.79 193.76 o -1 1 1 1941.86 1927.02 28.15 o 1 1 1 554.27 623.45 19.95 o 3 1 1 13759.83 14307.00 91.54 o 5 1 1 282.24 367.67 10.08 o 7 1 1 1370.70 1476.89 22.53 o 9 1 1 8523.56 8711.45 72.05 o -10 2 1 2.83 -6.35 19.24 o -8 2 1 93.78 134.73 13.59 o -6 2 1 6.09 35.18 10.71 o -4 2 1 38625.72 40541.68 260.15 o -2 2 1 425.91 371.53 17.39 o 0 2 1 9142.52 9495.08 136.32 o 2 2 1 3221.83 3354.38 46.79 o 4 2 1 2.25 14.98 5.51 o 6 2 1 327.98 369.06 14.53 o 8 2 1 2.01 28.33 13.46 o 10 2 1 1271.80 1441.00 35.34 o -9 3 1 5600.89 5495.20 76.02 o -7 3 1 11943.66 12103.26 73.43 o -5 3 1 24425.55 25497.27 160.69 o -3 3 1 4451.03 4829.77 56.68 o -1 3 1 1907.87 2091.28 34.72 o 1 3 1 23097.77 24464.20 279.76 o 3 3 1 6588.56 6970.50 48.61 o 5 3 1 11.40 36.89 5.90 o 7 3 1 8819.59 8703.75 69.80 o 9 3 1 8599.80 8753.83 82.85 o -10 4 1 1.43 3.22 17.18 o -8 4 1 2004.58 2056.26 36.50 o -6 4 1 5779.42 5966.24 50.18 o -4 4 1 51908.44 52734.64 321.65 o -2 4 1 55494.25 54598.85 551.54 o 0 4 1 37080.02 37264.52 446.68 o 2 4 1 12632.26 12472.08 91.60 o 4 4 1 1000.29 1261.39 26.43 o 6 4 1 3880.09 3899.57 37.46 o 8 4 1 228.19 283.85 16.57 o 10 4 1 1888.62 1888.92 50.75 o -9 5 1 3975.55 3836.90 68.12 o -7 5 1 15412.68 15206.22 119.07 o -5 5 1 20729.91 20995.13 138.58 o -3 5 1 25630.21 25817.58 188.31 o -1 5 1 12135.51 12643.75 129.59 o 1 5 1 6594.20 7075.41 81.81 o 3 5 1 2491.19 2361.46 24.15 o 5 5 1 2227.66 2197.32 23.74 o 7 5 1 4294.86 4522.23 48.56 o 9 5 1 4332.91 4201.89 72.88 o -10 6 1 0.77 21.35 18.99 o -8 6 1 1999.26 2089.89 53.40 o -6 6 1 15369.51 15766.50 120.96 o -4 6 1 39890.76 39392.89 269.04 o -2 6 1 83776.07 80991.42 684.81 o 0 6 1 52259.28 51014.59 458.21 o 2 6 1 26672.53 26267.26 189.62 o 4 6 1 732.61 770.63 21.72 o 6 6 1 1100.10 1160.73 23.39 o 8 6 1 5788.56 5637.22 74.82 o 10 6 1 584.55 580.70 93.09 o -9 7 1 2545.84 2421.03 61.19 o -7 7 1 2952.95 3140.40 48.83 o -5 7 1 16820.34 17269.28 136.70 o -3 7 1 2939.43 3015.22 37.66 o -1 7 1 2419.09 2455.45 27.65 o 3 7 1 41.83 58.69 13.37 o 5 7 1 160.39 153.50 9.68 o 7 7 1 2660.56 2678.42 41.34 o 9 7 1 3263.63 3106.36 63.53 o -8 8 1 3649.70 3754.93 80.20 o -6 8 1 31418.75 31912.52 283.65 o -4 8 1 57651.50 58460.25 449.73 o -2 8 1 184589.36 177295.91 1459.97 o 0 8 1 74386.88 72066.88 615.15 o 2 8 1 26389.48 25809.99 188.89 o 4 8 1 1471.37 1751.44 27.48 o 6 8 1 798.12 872.36 37.67 o 8 8 1 7930.59 7976.21 123.06 o -9 9 1 699.76 697.60 41.59 o -7 9 1 6106.76 5926.03 75.44 o -5 9 1 5526.49 5558.57 66.40 o -3 9 1 4342.07 4554.77 47.96 o -1 9 1 532.13 570.13 14.03 o 1 9 1 172.83 209.49 9.77 o 3 9 1 5231.72 5341.90 50.83 o 5 9 1 2671.19 2673.52 38.14 o 7 9 1 282.73 264.99 20.22 o 9 9 1 3858.19 3685.01 78.86 o -8 10 1 3879.95 4072.17 70.31 o -6 10 1 37233.61 37120.16 328.67 o -4 10 1 52829.48 51936.05 440.27 o -2 10 1 135266.66 131302.06 1058.05 o 0 10 1 73401.84 73134.71 570.96 o 2 10 1 19378.41 18962.59 143.71 o 4 10 1 289.39 385.80 26.10 o 6 10 1 2928.06 3065.87 49.40 o 8 10 1 4762.78 4581.06 87.76 o -9 11 1 64.09 86.85 22.36 o -7 11 1 2351.06 2346.98 45.18 o -5 11 1 1414.01 1498.67 32.04 o -3 11 1 3877.99 4021.94 51.01 o -1 11 1 1131.95 1195.21 19.13 o 1 11 1 1461.12 1508.79 21.72 o 3 11 1 1.18 3.88 7.14 o 5 11 1 1267.49 1227.94 29.89 o 7 11 1 359.05 326.32 22.81 o 9 11 1 1178.04 1180.07 47.76 o -8 12 1 4414.23 4582.90 76.94 o -6 12 1 11595.53 11901.75 126.26 o -4 12 1 81881.02 81105.41 677.92 o -2 12 1 59283.11 57654.86 483.17 o 0 12 1 93355.09 92408.32 738.17 o 2 12 1 29764.52 30247.37 224.17 o 4 12 1 3031.22 3149.62 43.35 o 6 12 1 2355.73 2307.58 43.47 o 8 12 1 2830.24 2839.62 68.54 o -7 13 1 188.96 158.07 19.26 o -5 13 1 901.14 909.27 27.76 o -3 13 1 372.17 380.99 18.76 o -1 13 1 1.52 4.71 14.21 o 1 13 1 204.17 193.36 13.43 o 3 13 1 39.03 58.65 11.81 o 5 13 1 1216.10 1151.45 30.47 o 7 13 1 76.28 56.40 17.06 o -8 14 1 3401.46 3490.09 68.08 o -6 14 1 15640.71 15626.36 159.96 o -4 14 1 53355.39 52176.71 521.42 o -2 14 1 55273.00 53851.43 538.43 o 0 14 1 56775.40 56875.52 459.21 o 2 14 1 20841.79 20652.13 202.55 o 4 14 1 1111.35 1226.63 49.70 o 6 14 1 3464.38 3331.29 55.30 o 8 14 1 2199.79 2179.18 69.87 o -7 15 1 251.68 265.61 24.04 o -5 15 1 449.18 461.74 23.17 o -3 15 1 4.90 -1.97 11.89 o -1 15 1 2609.77 2623.72 43.93 o 1 15 1 0.89 -4.13 11.80 o 3 15 1 2150.26 2004.67 39.83 o 5 15 1 219.93 162.60 16.72 o 7 15 1 536.99 478.13 28.13 o -6 16 1 15908.78 16028.98 166.35 o -4 16 1 31191.04 30292.32 527.80 o -2 16 1 51084.77 49943.75 506.30 o 0 16 1 47732.98 47215.12 483.07 o 2 16 1 11178.30 11308.98 167.65 o 4 16 1 694.87 764.62 29.06 o 6 16 1 2486.47 2420.27 53.75 o -5 17 1 40.27 27.58 16.29 o -3 17 1 47.35 37.88 16.06 o -1 17 1 101.84 79.53 15.86 o 1 17 1 777.93 779.05 32.54 o 3 17 1 1085.47 1006.17 35.12 o 5 17 1 9.07 -14.49 14.49 o -6 18 1 10960.84 10771.58 155.16 o -4 18 1 17614.88 17053.82 202.61 o -2 18 1 37009.45 36338.95 455.19 o 0 18 1 18740.17 18098.26 259.13 o 2 18 1 12474.44 12204.29 151.86 o 4 18 1 640.04 721.74 38.80 o 6 18 1 274.85 409.36 53.65 o -5 19 1 560.76 586.62 34.09 o -3 19 1 17.94 16.48 17.85 o -1 19 1 414.58 433.81 34.06 o 1 19 1 85.81 84.82 20.44 o 3 19 1 382.06 319.00 31.27 o 5 19 1 230.92 195.57 25.55 o -4 20 1 9843.02 9653.21 135.00 o -2 20 1 17722.05 17272.83 239.57 o 0 20 1 15259.29 15001.87 212.33 o 2 20 1 4118.12 3979.79 85.98 o 4 20 1 398.62 455.38 35.84 o -3 21 1 32.45 44.79 28.68 o -1 21 1 21.87 -22.93 23.80 o 1 21 1 2247.51 2116.42 63.88 o 3 21 1 373.39 374.02 43.55 o -10 0 2 4471.98 4828.05 91.15 o -8 0 2 52582.59 53039.79 572.78 o -6 0 2 77418.07 76254.55 581.53 o -4 0 2 131201.89 123408.63 962.25 o -2 0 2 166728.42 149191.59 2068.40 o 2 0 2 32754.23 34570.72 412.77 o 4 0 2 52958.81 53348.23 726.47 o 6 0 2 93081.12 93393.90 710.57 o 8 0 2 24497.56 25326.71 233.55 o 10 0 2 9962.60 10459.76 132.94 o -9 1 2 7.79 12.07 9.61 o -7 1 2 8.06 38.62 7.56 o -5 1 2 141.24 133.43 6.52 o -3 1 2 1045.97 1128.00 12.67 o -1 1 2 16231.38 16147.88 476.53 o 1 1 2 12316.43 12465.07 261.54 o 3 1 2 9890.55 10516.34 71.12 o 5 1 2 221.19 273.55 14.12 o 7 1 2 689.95 708.30 17.93 o 9 1 2 314.39 394.06 23.28 o -10 2 2 6011.54 6380.25 86.41 o -8 2 2 34677.56 35141.04 213.92 o -6 2 2 105415.84 104269.61 543.37 o -4 2 2 173761.44 165699.50 1117.63 o -2 2 2 137546.88 131639.31 1352.05 o 0 2 2 6522.97 6531.09 101.83 o 2 2 2 1259.72 1115.55 15.10 o 4 2 2 24906.55 24357.78 159.70 o 6 2 2 69753.74 69858.68 393.90 o 8 2 2 26956.20 27452.63 185.72 o 10 2 2 9385.33 9756.70 88.11 o -9 3 2 1014.24 1028.40 32.56 o -7 3 2 2845.82 2950.69 28.08 o -5 3 2 2116.07 2361.55 24.80 o -3 3 2 5426.89 5492.08 39.54 o -1 3 2 12152.90 12786.39 149.28 o 1 3 2 1556.81 1305.37 22.39 o 3 3 2 11209.82 11895.00 78.15 o 5 3 2 1321.32 1345.10 18.49 o 7 3 2 549.41 657.01 20.31 o 9 3 2 2570.27 2680.08 40.73 o -10 4 2 7635.08 7916.74 112.90 o -8 4 2 23943.13 24139.36 192.53 o -6 4 2 119763.81 119365.98 762.27 o -4 4 2 185776.33 182222.17 1175.41 o -2 4 2 197406.08 183602.45 2587.90 o 0 4 2 148705.08 144233.56 1497.67 o 2 4 2 616.54 551.36 14.26 o 4 4 2 32399.46 31627.91 195.64 o 6 4 2 26399.73 26459.17 165.58 o 8 4 2 23441.74 23523.97 176.95 o 10 4 2 5816.73 6154.85 86.40 o -9 5 2 2389.23 2374.71 53.83 o -7 5 2 2891.71 2974.70 43.26 o -5 5 2 5758.17 5995.93 50.38 o -3 5 2 814.02 868.62 13.75 o -1 5 2 9038.71 9532.09 116.80 o 1 5 2 2898.79 3089.99 32.25 o 3 5 2 118.84 155.43 8.63 o 5 5 2 6791.57 7051.48 54.30 o 7 5 2 3879.79 4049.88 49.74 o 9 5 2 3458.21 3701.59 61.82 o -10 6 2 8010.68 8086.39 115.86 o -8 6 2 21766.02 21311.24 221.10 o -6 6 2 95784.15 96245.94 800.54 o -4 6 2 87044.18 86845.30 554.50 o -2 6 2 89277.45 87276.94 885.15 o 0 6 2 23173.67 23930.17 236.01 o 2 6 2 10744.36 11655.74 90.18 o 4 6 2 40459.11 40971.66 264.60 o 6 6 2 6938.17 7092.27 89.22 o 8 6 2 14023.36 14302.95 147.54 o -9 7 2 4268.55 4283.17 75.59 o -7 7 2 3466.08 3556.50 52.90 o -5 7 2 4745.07 4831.05 53.32 o -3 7 2 724.36 673.50 14.03 o -1 7 2 6293.06 6614.79 61.02 o 1 7 2 9941.55 10438.82 84.66 o 3 7 2 1507.10 1462.38 21.37 o 5 7 2 1741.42 1914.37 27.01 o 7 7 2 8523.99 8645.71 84.06 o 9 7 2 4535.44 4520.97 78.37 o -8 8 2 12765.61 12403.74 146.76 o -6 8 2 35136.64 35970.44 831.49 o -4 8 2 82873.95 82044.97 683.77 o -2 8 2 68625.80 68819.49 535.93 o 0 8 2 24558.18 24402.91 185.61 o 2 8 2 6300.06 6827.60 58.70 o 4 8 2 12599.01 13040.92 214.55 o 6 8 2 18653.89 18970.35 152.03 o 8 8 2 8819.88 8823.27 116.20 o -9 9 2 6919.16 6779.55 102.87 o -7 9 2 6018.59 6001.93 76.41 o -5 9 2 22377.02 22535.20 205.73 o -3 9 2 17.22 14.52 9.10 o -1 9 2 4.24 8.80 4.82 o 1 9 2 9580.02 10227.29 109.40 o 3 9 2 50.63 52.23 8.19 o 5 9 2 989.63 1061.61 23.01 o 7 9 2 6595.38 6786.84 94.00 o 9 9 2 4813.33 4839.08 94.28 o -8 10 2 9677.02 9513.21 122.48 o -6 10 2 6097.55 6108.05 75.73 o -4 10 2 30079.58 29972.16 240.69 o -2 10 2 14558.33 15011.16 125.55 o 0 10 2 4283.06 4558.89 46.98 o 2 10 2 5234.26 5497.07 55.31 o 4 10 2 4397.70 4572.61 48.80 o 6 10 2 18239.64 18557.88 177.12 o 8 10 2 4966.11 4795.70 89.77 o -9 11 2 4440.73 4409.14 80.78 o -7 11 2 9053.81 9033.93 104.09 o -5 11 2 2821.68 2831.13 45.00 o -3 11 2 1253.16 1265.84 24.27 o -1 11 2 806.03 847.71 18.83 o 1 11 2 137.18 129.50 9.02 o 3 11 2 190.22 179.12 11.21 o 5 11 2 3419.32 3543.46 51.17 o 7 11 2 5593.42 5499.35 94.84 o -8 12 2 5014.70 4897.08 81.94 o -6 12 2 1330.87 1473.66 58.19 o -4 12 2 14076.32 14331.82 182.69 o -2 12 2 6513.70 6648.52 86.90 o 0 12 2 2280.18 2434.30 38.57 o 2 12 2 1014.02 1090.80 21.47 o 4 12 2 2195.16 2272.33 35.94 o 6 12 2 5993.28 6005.42 75.82 o 8 12 2 1074.99 1121.81 45.18 o -7 13 2 7791.43 7568.60 98.85 o -5 13 2 975.21 943.84 28.41 o -3 13 2 2595.27 2447.33 39.46 o -1 13 2 2903.99 2910.02 43.89 o 1 13 2 161.58 160.75 14.05 o 3 13 2 303.66 281.87 15.81 o 5 13 2 4458.76 4515.65 56.82 o 7 13 2 5742.26 5892.71 102.49 o -8 14 2 378.96 415.40 46.73 o -6 14 2 5026.03 5009.74 71.18 o -4 14 2 3131.86 3314.46 67.35 o -2 14 2 4408.97 4562.79 75.50 o 0 14 2 1249.90 1343.47 31.70 o 4 14 2 542.95 624.46 22.77 o 6 14 2 76.16 158.71 41.58 o 8 14 2 862.13 838.66 68.11 o -7 15 2 7200.11 6997.88 92.41 o -5 15 2 1766.78 1723.08 45.60 o -3 15 2 852.71 783.25 26.34 o -1 15 2 456.51 446.94 23.62 o 1 15 2 18.06 22.95 10.70 o 3 15 2 0.05 4.96 11.55 o 5 15 2 1552.63 1562.83 36.43 o 7 15 2 3133.94 3136.25 72.72 o -6 16 2 648.15 683.50 31.33 o -2 16 2 524.55 596.45 29.09 o 0 16 2 1.24 13.30 15.04 o 2 16 2 1718.72 1642.38 37.00 o 4 16 2 368.85 441.75 25.04 o 6 16 2 831.13 946.32 52.52 o -5 17 2 3323.32 3220.54 59.77 o -3 17 2 168.20 129.50 19.15 o -1 17 2 44.25 51.97 15.03 o 1 17 2 552.36 546.54 29.61 o 3 17 2 185.79 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