#------------------------------------------------------------------------------ #$Date: 2017-08-31 16:47:41 +0300 (Thu, 31 Aug 2017) $ #$Revision: 200033 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020866.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_2020866 _cell_angle_alpha 90.000 _cell_angle_beta 97.540 _cell_angle_gamma 90.000 _cell_length_a 14.5510 _cell_length_b 7.8249 _cell_length_c 17.0624 _exptl_crystal_F_000 1148.00 _reflns_d_resolution_high 0.6692 _cod_data_source_file og507226lutbr100ksup9.hkl _cod_data_source_block 26lutbr100k _shelx_title ' soujanya51 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 516.85 _shelx_f_squared_multiplier 1.000 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 4 0 0 10.50 131.93 22.03 o 6 0 0 75429.55 78432.41 1194.95 o 8 0 0 29.85 109.94 43.99 o 10 0 0 54485.36 56817.87 904.39 o 12 0 0 1908.67 1869.01 111.52 o 14 0 0 5595.84 5607.03 226.92 o 16 0 0 1467.11 1627.14 198.56 o 18 0 0 225.57 417.78 307.87 o 20 0 0 13280.05 12797.21 780.16 o 3 1 0 67896.50 62348.13 706.42 o 5 1 0 5199.42 5558.38 98.95 o 7 1 0 9046.08 9828.38 186.90 o 9 1 0 669.09 720.12 53.03 o 11 1 0 2341.71 2378.74 86.17 o 13 1 0 8022.02 8209.38 169.23 o 15 1 0 1351.79 1407.59 124.78 o 17 1 0 2043.80 2542.49 210.24 o 19 1 0 220.78 -43.97 329.83 o 21 1 0 815.37 688.33 483.74 o 0 2 0 520.70 749.69 142.92 o 2 2 0 72.04 103.14 54.97 o 4 2 0 24022.98 23902.53 294.89 o 6 2 0 33614.41 30833.55 461.75 o 8 2 0 23996.34 24474.49 527.72 o 10 2 0 97.00 36.65 39.34 o 12 2 0 9666.20 10031.74 179.06 o 14 2 0 14761.52 15620.25 315.19 o 16 2 0 848.09 814.96 153.92 o 18 2 0 166.39 206.24 285.85 o 20 2 0 929.45 1601.98 439.77 o 1 3 0 1135.44 1034.29 65.97 o 3 3 0 39236.96 35515.68 802.57 o 5 3 0 10988.94 10780.27 138.91 o 7 3 0 2075.11 2170.93 131.93 o 9 3 0 9046.13 8582.42 450.76 o 11 3 0 9520.11 9091.29 483.74 o 13 3 0 1493.74 1326.84 90.00 o 15 3 0 403.81 361.96 100.20 o 17 3 0 2758.01 2602.80 384.80 o 19 3 0 292.35 818.51 240.69 o 0 4 0 4003.15 4481.61 340.82 o 2 4 0 14147.56 14069.41 177.78 o 4 4 0 8355.55 8380.94 252.87 o 6 4 0 1333.54 1200.72 54.97 o 8 4 0 6631.56 6626.95 139.35 o 10 4 0 14.83 142.19 82.67 o 12 4 0 6706.47 6233.79 714.62 o 14 4 0 2299.77 2179.73 140.69 o 16 4 0 84.87 426.02 186.90 o 18 4 0 389.14 339.80 229.12 o 20 4 0 3.92 652.60 352.01 o 1 5 0 23221.94 22256.59 417.78 o 3 5 0 11839.42 12065.11 197.90 o 5 5 0 1039.83 749.13 98.95 o 7 5 0 1304.10 1340.09 65.97 o 9 5 0 25965.79 26612.52 1297.31 o 11 5 0 29285.68 30421.46 1967.96 o 13 5 0 871.07 814.35 725.62 o 15 5 0 1266.47 1046.49 230.88 o 17 5 0 6419.98 6552.26 450.76 o 19 5 0 319.83 361.74 340.82 o 0 6 0 4596.00 4340.61 472.75 o 2 6 0 3462.86 3145.57 95.90 o 4 6 0 1817.98 1763.81 109.94 o 6 6 0 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0 143.03 224.58 285.85 o 6 10 0 1963.69 2212.03 275.18 o 8 10 0 211.74 -262.42 296.84 o 10 10 0 3525.21 3321.54 461.76 o 1 11 0 1754.94 1757.86 296.84 o 3 11 0 2603.80 2062.22 516.73 o 5 11 0 907.47 895.33 312.96 o 7 11 0 69.82 164.91 419.80 o -21 1 1 5098.40 4717.13 405.62 o -19 1 1 2617.50 2503.66 254.01 o -17 1 1 123.00 -102.61 162.70 o -15 1 1 5649.02 5960.64 176.14 o -13 1 1 8591.46 8772.80 180.19 o -11 1 1 14029.31 15127.22 516.73 o -9 1 1 417.39 432.66 39.49 o -7 1 1 21488.78 21444.15 258.77 o -5 1 1 1313.38 1517.45 32.90 o -3 1 1 285.00 685.57 54.97 o 3 1 1 14.57 281.68 19.81 o 5 1 1 43370.59 41434.95 802.57 o 7 1 1 60214.91 59427.97 747.60 o 9 1 1 3685.59 3879.44 142.92 o 11 1 1 419.20 505.43 109.94 o 13 1 1 5806.87 5698.50 153.92 o 15 1 1 240.60 -43.98 108.84 o 17 1 1 2807.98 2859.15 218.61 o 19 1 1 1735.56 1267.65 373.80 o 21 1 1 1770.50 1781.02 670.64 o -20 2 1 668.90 468.40 239.71 o -18 2 1 8289.71 8194.78 780.59 o -16 2 1 7725.28 8168.34 758.60 o -14 2 1 1218.65 1182.27 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3 1 74.60 131.88 65.97 o 11 3 1 774.13 697.91 56.83 o 13 3 1 25101.36 24627.16 336.24 o 15 3 1 4325.54 4707.63 395.79 o 17 3 1 329.39 315.16 137.38 o 19 3 1 1192.99 661.53 406.78 o -20 4 1 2539.83 1700.32 428.77 o -18 4 1 1034.93 476.40 285.85 o -16 4 1 202.75 158.03 121.51 o -14 4 1 2596.61 2075.76 90.77 o -12 4 1 7531.05 7603.29 648.66 o -10 4 1 53544.32 56911.13 1297.31 o -8 4 1 7903.77 7979.26 186.90 o -6 4 1 6411.25 6400.34 115.38 o -4 4 1 78205.88 76653.59 1352.29 o -2 4 1 2111.32 1935.81 48.61 o 0 4 1 34039.30 32508.51 362.81 o 2 4 1 380.10 449.08 36.75 o 4 4 1 7184.88 7691.01 119.50 o 6 4 1 19648.20 20100.73 274.43 o 8 4 1 49.66 -162.67 153.92 o 10 4 1 60815.14 63030.36 2033.92 o 12 4 1 2206.46 2078.84 117.02 o 14 4 1 1197.28 1314.24 123.00 o 16 4 1 16849.10 16798.16 890.53 o 18 4 1 971.44 541.83 296.84 o 20 4 1 822.25 136.32 332.30 o -19 5 1 165.35 155.95 417.78 o -17 5 1 3.84 388.03 262.96 o -15 5 1 2.94 -182.66 296.84 o -13 5 1 395.40 410.64 122.55 o -11 5 1 2279.89 2014.34 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2 2867.11 3085.91 218.76 o 20 2 2 2651.24 2410.89 516.73 o -19 3 2 1385.66 1133.21 483.74 o -17 3 2 6067.15 6169.02 329.83 o -15 3 2 397.21 510.09 142.92 o -13 3 2 142.10 246.26 87.95 o -11 3 2 17125.63 17635.69 255.82 o -9 3 2 1072.79 991.86 153.92 o -7 3 2 6433.60 6453.40 131.93 o -5 3 2 30020.62 29155.92 346.94 o -3 3 2 21046.96 20878.47 450.76 o -1 3 2 6188.94 6740.95 97.28 o 1 3 2 7878.58 7588.37 100.44 o 3 3 2 60016.35 56738.22 1209.36 o 5 3 2 7.41 0.00 46.65 o 7 3 2 42.29 21.99 76.96 o 9 3 2 30931.19 31131.30 1088.42 o 11 3 2 3178.48 3193.57 395.79 o 13 3 2 1242.72 1013.07 76.80 o 15 3 2 2348.27 2703.30 472.75 o 17 3 2 3847.78 3491.97 615.67 o 19 3 2 754.92 74.76 292.73 o -20 4 2 119.12 138.01 353.38 o -18 4 2 1029.10 1346.41 461.76 o -16 4 2 3111.70 2641.27 494.74 o -14 4 2 43.04 -80.61 153.92 o -12 4 2 494.41 571.44 68.81 o -10 4 2 31.98 2.75 56.56 o -8 4 2 7137.73 7173.53 153.92 o -6 4 2 12100.29 11975.95 171.53 o -4 4 2 1795.11 2227.28 65.97 o -2 4 2 4166.47 4400.54 131.93 o 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