#------------------------------------------------------------------------------ #$Date: 2020-05-30 08:02:43 +0300 (Sat, 30 May 2020) $ #$Revision: 252477 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/34/2243407.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_2243407 _cell_angle_alpha 90.000 _cell_angle_beta 98.161 _cell_angle_gamma 90.000 _cell_length_a 25.3905 _cell_length_b 7.3865 _cell_length_c 18.2424 _exptl_crystal_F_000 1500.00 _reflns_d_resolution_high 0.7212 _cod_data_source_file hb7914Isup2.hkl _cod_data_source_block I _shelx_title ' shI_1209_YaLa in C2/c # 15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.51 _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 4 0 0 61094.33 67012.66 867.59 o 6 0 0 4513.47 5482.45 208.47 o 8 0 0 2238.68 1650.85 129.88 o 10 0 0 1537.32 1381.87 133.29 o 12 0 0 3648.23 3290.75 223.96 o 14 0 0 983.14 1294.02 156.03 o 16 0 0 15186.24 14800.73 814.34 o 18 0 0 994.29 1176.55 236.89 o 20 0 0 28319.77 27914.49 1309.61 o 22 0 0 10.41 -21.69 127.29 o 24 0 0 356.70 199.78 113.41 o 26 0 0 24.80 130.79 124.54 o 28 0 0 606.72 887.24 301.05 o 30 0 0 536.64 596.05 253.80 o 1 1 0 1685.64 1658.03 79.66 o 3 1 0 14266.43 15099.31 224.86 o 5 1 0 4564.67 5558.96 115.81 o 7 1 0 37242.36 39408.94 447.89 o 9 1 0 9187.82 9595.87 167.42 o 11 1 0 63.84 139.62 36.09 o 13 1 0 12008.80 11819.33 289.26 o 15 1 0 2.02 8.07 41.23 o 17 1 0 2355.65 2472.94 236.86 o 19 1 0 1958.42 2001.47 230.12 o 21 1 0 609.67 589.73 130.06 o 23 1 0 631.51 594.98 143.81 o 25 1 0 190.51 207.53 107.85 o 27 1 0 41.31 48.04 73.15 o 29 1 0 254.14 212.76 124.89 o 31 1 0 39.79 104.55 130.84 o 0 2 0 26.62 97.59 50.36 o 2 2 0 4119.11 4384.63 184.44 o 4 2 0 947.35 966.32 72.56 o 6 2 0 9457.38 9848.32 201.10 o 8 2 0 46.12 197.99 32.92 o 10 2 0 17787.84 18494.34 338.37 o 12 2 0 63.91 14.53 18.59 o 14 2 0 6122.53 6093.40 191.16 o 16 2 0 8794.98 9125.66 458.54 o 18 2 0 2514.64 2735.43 265.07 o 20 2 0 3947.00 4138.96 341.47 o 22 2 0 4345.28 4221.01 367.43 o 24 2 0 379.29 427.77 138.73 o 26 2 0 1688.68 2211.07 299.53 o 28 2 0 377.98 565.65 162.14 o 30 2 0 1364.86 1561.59 278.58 o 1 3 0 931.58 747.76 76.78 o 3 3 0 47.82 -3.41 25.49 o 5 3 0 2085.65 2135.73 127.80 o 7 3 0 56.18 58.33 25.16 o 9 3 0 2866.89 3089.07 152.04 o 11 3 0 3536.76 4125.26 166.00 o 13 3 0 1412.58 1440.00 116.89 o 15 3 0 1.44 8.79 45.91 o 17 3 0 27.97 28.22 29.87 o 19 3 0 118.63 262.17 79.18 o 21 3 0 4.04 178.21 109.74 o 23 3 0 530.09 507.21 153.94 o 25 3 0 125.94 80.23 86.74 o 27 3 0 435.24 254.76 103.23 o 29 3 0 5.75 285.14 105.50 o 31 3 0 41.18 85.03 105.92 o 0 4 0 14669.02 13640.44 662.24 o 2 4 0 14941.87 14533.94 394.24 o 4 4 0 1784.67 1637.46 130.32 o 6 4 0 3890.99 4160.88 204.39 o 8 4 0 8246.31 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171.89 o 16 6 0 2046.94 2150.18 288.31 o 18 6 0 1280.86 1406.20 220.51 o 20 6 0 672.56 690.26 231.05 o 22 6 0 95.69 56.12 137.06 o 24 6 0 389.25 232.91 159.65 o 1 7 0 965.70 824.25 150.07 o 3 7 0 3654.69 3543.19 321.48 o 5 7 0 15.70 -40.72 59.73 o 7 7 0 1.62 30.71 83.86 o 9 7 0 161.90 276.22 82.51 o 11 7 0 154.15 160.61 67.66 o 13 7 0 6.73 -59.93 60.31 o 15 7 0 361.32 685.61 163.18 o 17 7 0 1484.02 1063.87 201.04 o 19 7 0 207.37 275.56 120.56 o 21 7 0 18.64 90.19 131.17 o 0 8 0 41.90 80.36 72.17 o 2 8 0 1055.08 1239.80 204.78 o 4 8 0 1271.41 1065.83 216.72 o 6 8 0 896.47 1026.76 144.25 o 8 8 0 6.59 -48.30 48.30 o 10 8 0 788.67 960.75 149.78 o 12 8 0 21.89 -8.52 64.79 o 14 8 0 451.16 515.38 125.62 o 16 8 0 179.85 -35.59 74.83 o 18 8 0 389.06 65.19 163.59 o 20 8 0 3.77 5.09 64.88 o 1 9 0 336.14 394.56 201.52 o 3 9 0 2.06 -4.01 234.90 o 5 9 0 16.74 -56.88 56.88 o 7 9 0 15.49 -33.21 87.98 o 9 9 0 73.47 152.42 129.74 o 11 9 0 339.21 293.90 94.60 o 13 9 0 38.21 206.79 150.88 o 0 10 0 672.86 531.58 239.38 o 2 10 0 87.10 58.54 122.85 o 4 10 0 236.13 142.30 115.54 o -31 1 1 66.54 21.28 131.59 o -29 1 1 249.72 549.49 164.40 o -27 1 1 643.36 834.52 194.25 o -25 1 1 542.51 748.08 180.80 o -23 1 1 481.17 350.03 116.10 o -21 1 1 745.78 838.68 162.93 o -19 1 1 12060.73 11323.94 556.24 o -17 1 1 11285.48 11339.93 520.11 o -15 1 1 1322.40 1528.93 175.50 o -13 1 1 1845.17 1989.19 115.60 o -11 1 1 552.70 721.36 67.77 o -9 1 1 1928.41 2331.97 85.09 o -7 1 1 24974.03 26644.88 284.38 o -5 1 1 8385.48 8501.00 148.72 o -3 1 1 14770.34 15923.85 202.06 o -1 1 1 18191.80 18382.37 463.98 o 1 1 1 34634.12 33957.93 448.92 o 3 1 1 79674.86 77301.92 658.28 o 5 1 1 17659.88 22869.28 302.97 o 7 1 1 503.76 327.16 36.13 o 9 1 1 799.28 601.29 54.37 o 11 1 1 2530.42 2761.25 124.52 o 13 1 1 6717.80 6953.07 221.93 o 15 1 1 2550.65 2847.20 241.17 o 17 1 1 7100.85 7375.14 446.91 o 19 1 1 890.52 1049.80 167.81 o 21 1 1 3492.64 3259.94 314.49 o 23 1 1 1865.71 2368.00 283.57 o 25 1 1 133.26 351.91 135.70 o 27 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156.60 o 30 2 1 1311.18 1555.72 279.06 o -31 3 1 150.47 206.33 177.02 o -29 3 1 1997.98 2386.81 620.29 o -27 3 1 1361.20 1440.96 244.65 o -25 3 1 2781.66 2426.20 306.43 o -23 3 1 161.84 152.48 93.56 o -21 3 1 3930.55 4139.19 361.37 o -19 3 1 832.15 959.10 169.71 o -17 3 1 1954.33 1989.79 147.15 o -15 3 1 1175.38 1250.90 104.63 o -13 3 1 6941.80 6800.45 344.86 o -11 3 1 6600.34 5947.68 228.51 o -9 3 1 9401.29 9046.66 268.52 o -7 3 1 2565.49 2421.59 129.40 o -5 3 1 68.94 88.48 30.70 o -3 3 1 19.60 -15.71 26.40 o -1 3 1 10340.35 9548.11 275.79 o 1 3 1 16129.16 15655.14 723.83 o 3 3 1 12406.94 12218.70 369.49 o 5 3 1 16413.90 17416.03 368.07 o 7 3 1 20918.38 20483.36 518.60 o 9 3 1 10509.86 10106.69 275.64 o 11 3 1 9697.45 8610.90 297.82 o 13 3 1 1766.53 1935.53 135.11 o 15 3 1 2161.41 1894.60 205.03 o 17 3 1 651.62 759.28 82.16 o 19 3 1 6602.78 6337.58 420.71 o 21 3 1 497.55 561.95 143.82 o 23 3 1 6409.55 5792.23 450.94 o 25 3 1 378.01 357.78 124.31 o 27 3 1 1813.00 1434.05 243.54 o 29 3 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16427.32 17179.38 343.74 o 13 1 2 5618.48 5353.41 213.20 o 15 1 2 4704.84 4384.38 303.24 o 17 1 2 1227.75 1383.94 182.98 o 19 1 2 170.51 200.29 65.95 o 21 1 2 14.34 18.09 75.31 o 23 1 2 2457.72 2791.32 642.87 o 25 1 2 78.14 9.04 79.07 o 27 1 2 41.86 144.73 101.16 o 29 1 2 150.29 228.07 139.36 o 31 1 2 0.32 79.03 129.22 o -30 2 2 20.11 77.55 51.38 o -28 2 2 1890.23 1659.80 277.58 o -26 2 2 54.72 150.44 121.46 o -24 2 2 3488.54 3706.48 362.68 o -22 2 2 53.59 7.96 53.50 o -20 2 2 721.33 506.42 120.88 o -18 2 2 4454.09 4244.10 332.07 o -16 2 2 7155.15 7493.81 415.58 o -14 2 2 424.80 414.29 58.98 o -12 2 2 8805.88 8926.30 199.38 o -10 2 2 1809.20 1978.84 85.93 o -8 2 2 17357.27 17279.56 282.71 o -6 2 2 323.42 422.16 44.97 o -4 2 2 16935.21 17960.82 349.30 o -2 2 2 4283.65 4665.76 235.07 o 0 2 2 23.85 26.47 18.68 o 2 2 2 13490.50 13618.74 231.29 o 4 2 2 38723.49 39256.23 504.74 o 6 2 2 4671.84 4133.42 129.49 o 8 2 2 40447.64 43059.29 503.70 o 10 2 2 481.40 463.84 57.84 o 12 2 2 14121.85 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