#------------------------------------------------------------------------------ #$Date: 2016-10-07 04:51:55 +0300 (Fri, 07 Oct 2016) $ #$Revision: 186990 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020601.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_2020601 _cell_angle_alpha 90.000 _cell_angle_beta 91.463 _cell_angle_gamma 90.000 _cell_length_a 9.9552 _cell_length_b 13.1693 _cell_length_c 24.7993 _exptl_crystal_F_000 1544.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file yp3117comp1sup2.hkl _cod_data_source_block comp1 _shelx_title ' SIR2014 run in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.64 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 101901.68 69708.42 1567.29 o 2 0 0 1892.90 2131.85 37.86 o 3 0 0 53371.15 48954.58 1090.40 o 4 0 0 24506.75 22942.04 543.31 o 5 0 0 2464.44 2698.39 71.31 o 6 0 0 10681.99 10785.58 249.92 o 7 0 0 5100.62 4929.91 95.63 o 8 0 0 1128.30 1226.79 45.48 o 9 0 0 7.07 -8.09 23.43 o 10 0 0 1319.92 1333.35 54.45 o 11 0 0 576.08 655.03 32.70 o 12 0 0 183.38 254.61 54.27 o 1 1 0 7358.08 7268.59 160.98 o 2 1 0 10507.61 10195.77 137.84 o 3 1 0 3834.11 3993.67 58.01 o 4 1 0 1196.23 1318.77 22.87 o 5 1 0 2225.74 2318.50 41.67 o 6 1 0 236.13 221.52 11.97 o 7 1 0 421.71 430.40 16.59 o 8 1 0 201.87 196.60 21.78 o 9 1 0 87.16 97.81 13.39 o 10 1 0 473.45 443.85 22.22 o 11 1 0 87.26 72.53 11.37 o 12 1 0 70.13 78.49 19.01 o 0 2 0 20468.74 19671.23 309.89 o 1 2 0 22750.32 21838.36 280.17 o 2 2 0 103797.49 87455.65 1333.50 o 3 2 0 51523.24 47362.37 1118.27 o 4 2 0 37792.49 36101.20 607.23 o 5 2 0 16.25 41.38 10.47 o 6 2 0 4772.50 4549.93 84.48 o 7 2 0 8964.32 9072.94 115.98 o 8 2 0 1246.32 1348.22 33.01 o 9 2 0 607.92 531.36 24.34 o 10 2 0 665.49 700.23 30.36 o 11 2 0 483.43 595.67 26.00 o 12 2 0 0.54 43.72 24.07 o 1 3 0 1010.64 919.09 12.93 o 2 3 0 1324.13 1301.57 27.68 o 3 3 0 5660.47 6154.48 140.22 o 4 3 0 7668.54 7708.34 143.45 o 5 3 0 22693.66 23088.48 465.02 o 6 3 0 5690.83 5770.93 124.77 o 7 3 0 93.87 89.72 9.12 o 8 3 0 3435.84 3525.57 73.12 o 9 3 0 4657.44 4843.87 85.45 o 10 3 0 87.84 106.82 13.90 o 11 3 0 311.16 313.47 22.09 o 12 3 0 428.79 469.50 50.15 o 0 4 0 28542.02 27768.76 505.37 o 1 4 0 82.03 81.39 4.29 o 2 4 0 3038.05 3179.34 66.66 o 3 4 0 10161.37 10906.57 248.93 o 4 4 0 270.44 266.81 14.87 o 5 4 0 4.70 31.07 30.93 o 6 4 0 905.43 948.04 34.93 o 7 4 0 769.98 768.41 23.15 o 8 4 0 388.43 409.29 17.65 o 9 4 0 124.15 152.18 13.63 o 10 4 0 66.06 57.40 23.43 o 11 4 0 23.84 35.87 14.55 o 12 4 0 1.95 -15.70 26.43 o 1 5 0 20386.95 19480.48 290.12 o 2 5 0 32665.73 31297.18 493.34 o 3 5 0 13805.50 14656.29 335.20 o 4 5 0 4417.92 4675.90 103.96 o 5 5 0 16233.60 16833.08 443.34 o 6 5 0 6077.23 5971.03 119.19 o 7 5 0 7.04 21.00 11.84 o 8 5 0 1780.37 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118.48 o 8 8 0 100.64 129.65 19.01 o 9 8 0 297.51 311.65 23.59 o 10 8 0 137.92 143.80 22.44 o 1 9 0 1211.45 1250.67 25.43 o 2 9 0 4290.01 4387.48 69.41 o 3 9 0 1380.06 1437.08 40.32 o 4 9 0 350.36 403.78 21.30 o 5 9 0 824.09 726.84 31.13 o 6 9 0 3066.89 2853.24 91.38 o 7 9 0 102.94 95.37 21.71 o 8 9 0 88.56 96.63 22.81 o 9 9 0 95.44 115.16 16.31 o 10 9 0 2.52 43.08 30.20 o 0 10 0 9257.19 9422.92 180.55 o 1 10 0 1836.84 1787.92 34.46 o 2 10 0 1234.38 1405.49 37.15 o 3 10 0 4551.02 4731.56 88.64 o 4 10 0 6860.29 6547.86 123.61 o 5 10 0 330.12 304.21 22.19 o 6 10 0 1815.10 1772.25 134.35 o 7 10 0 2409.99 2287.94 94.48 o 8 10 0 353.27 346.96 31.49 o 9 10 0 80.81 92.90 18.33 o 1 11 0 16.10 14.21 10.58 o 2 11 0 75.78 90.46 13.79 o 3 11 0 42.11 32.37 12.14 o 4 11 0 430.49 432.47 26.40 o 5 11 0 89.25 58.45 22.62 o 6 11 0 207.51 181.62 24.85 o 7 11 0 4.85 23.39 19.09 o 8 11 0 47.10 65.50 17.66 o 9 11 0 10.50 -51.91 51.91 o 0 12 0 6141.12 6359.15 177.11 o 1 12 0 2036.32 2146.48 48.76 o 2 12 0 240.48 265.97 17.39 o 3 12 0 2193.52 2368.82 56.68 o 4 12 0 1200.65 1192.60 41.03 o 5 12 0 38.62 43.42 54.95 o 6 12 0 631.73 580.92 32.53 o 7 12 0 624.70 555.28 37.03 o 8 12 0 319.26 348.42 30.78 o 1 13 0 2041.57 2146.13 47.43 o 2 13 0 2114.08 2246.41 65.96 o 3 13 0 234.49 206.58 16.70 o 4 13 0 134.25 149.42 17.86 o 5 13 0 567.98 523.58 49.51 o 6 13 0 79.33 70.15 21.91 o 7 13 0 0.69 5.54 18.19 o 0 14 0 97.38 121.31 20.72 o 1 14 0 47.29 66.52 16.04 o 2 14 0 26.75 24.72 14.25 o 3 14 0 257.38 263.00 35.29 o 4 14 0 293.01 274.16 34.20 o 5 14 0 54.09 9.87 55.74 o 6 14 0 23.07 -5.46 19.12 o 1 15 0 424.98 465.08 26.56 o 2 15 0 763.99 847.23 42.41 o 3 15 0 129.94 76.59 21.48 o 4 15 0 181.15 215.77 45.31 o 5 15 0 525.21 467.48 42.00 o 0 16 0 1.38 -21.35 27.40 o 1 16 0 6.30 -8.48 25.69 o 2 16 0 12.88 60.41 106.66 o -12 1 1 290.05 306.69 24.49 o -11 1 1 524.17 575.23 27.54 o -10 1 1 51.54 40.77 13.01 o -9 1 1 1334.12 1433.07 38.10 o -8 1 1 7710.09 7948.75 130.55 o -7 1 1 5010.60 4848.39 69.53 o 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73199.85 59013.06 1208.92 o 2 2 1 16606.09 16414.58 291.47 o 3 2 1 1099.29 1287.94 29.86 o 4 2 1 3896.62 3847.42 68.33 o 5 2 1 1675.98 1562.42 33.47 o 6 2 1 155.36 195.14 10.47 o 7 2 1 1318.52 1211.39 25.81 o 8 2 1 1764.19 1854.12 42.59 o 9 2 1 383.62 425.58 22.41 o 10 2 1 29.29 19.93 12.66 o 11 2 1 236.78 228.89 13.93 o 12 2 1 75.50 69.46 15.04 o -12 3 1 221.12 227.22 23.40 o -11 3 1 527.57 501.74 27.51 o -10 3 1 54.95 32.85 13.49 o -9 3 1 326.17 361.14 17.38 o -8 3 1 2833.23 2923.15 56.21 o -7 3 1 1593.74 1654.47 33.12 o -6 3 1 11.21 7.41 10.55 o -5 3 1 6195.33 6157.51 143.66 o -4 3 1 5752.20 5769.62 109.69 o -3 3 1 266.83 331.09 13.85 o -2 3 1 30056.02 30487.35 652.25 o -1 3 1 45556.44 41263.14 490.05 o 0 3 1 72091.57 61449.21 1001.16 o 1 3 1 18.42 24.31 2.43 o 2 3 1 25315.03 25282.53 397.61 o 3 3 1 10170.57 10287.93 257.86 o 4 3 1 46.30 33.88 5.56 o 5 3 1 7153.35 7633.88 159.74 o 6 3 1 8249.10 8609.01 128.53 o 7 3 1 1237.04 1209.96 27.64 o 8 3 1 18.84 19.58 13.01 o 9 3 1 429.63 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212.60 14.15 o 2 11 1 4685.96 4726.64 82.02 o 3 11 1 5880.63 5541.99 107.05 o 4 11 1 752.26 649.00 31.49 o 5 11 1 831.79 834.34 44.92 o 6 11 1 1654.76 1479.61 73.46 o 7 11 1 567.99 458.00 27.41 o 8 11 1 12.98 24.51 21.80 o 9 11 1 269.04 270.89 59.46 o -8 12 1 76.15 77.12 25.48 o -7 12 1 96.94 162.83 35.04 o -6 12 1 287.18 243.15 23.19 o -5 12 1 47.96 39.62 22.85 o -4 12 1 36.24 36.21 13.98 o -3 12 1 850.45 849.30 30.30 o -2 12 1 160.74 162.03 14.73 o -1 12 1 34.47 21.59 12.59 o 0 12 1 824.72 838.08 30.27 o 1 12 1 950.13 1006.00 28.42 o 2 12 1 195.34 214.96 15.04 o 3 12 1 365.15 352.07 20.37 o 4 12 1 155.79 165.62 19.79 o 5 12 1 34.70 20.10 20.67 o 6 12 1 104.75 86.89 28.34 o 7 12 1 138.38 87.35 23.46 o 8 12 1 23.45 100.05 61.35 o -7 13 1 78.76 111.41 26.43 o -6 13 1 32.62 43.11 24.84 o -5 13 1 467.64 411.52 29.70 o -4 13 1 659.93 667.78 31.13 o -3 13 1 78.20 40.53 19.15 o -2 13 1 422.72 435.18 28.40 o -1 13 1 1315.09 1419.99 39.13 o 0 13 1 548.01 561.85 25.77 o 1 13 1 11.62 19.64 13.75 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