#------------------------------------------------------------------------------ #$Date: 2019-11-27 07:45:03 +0200 (Wed, 27 Nov 2019) $ #$Revision: 243777 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021840.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_2021840 _cell_angle_alpha 90.000 _cell_angle_beta 124.020 _cell_angle_gamma 90.000 _cell_length_a 16.2511 _cell_length_b 11.6120 _cell_length_c 20.2609 _exptl_crystal_F_000 1300.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file yf3195Isup2.hkl _cod_data_source_block I _shelx_title ' 190723b in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 523.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 13298.43 13835.55 384.71 o 3 0 0 20527.18 20041.36 569.23 o 5 0 0 9688.76 10260.04 523.97 o 6 0 0 1622.17 2280.39 285.48 o 7 0 0 38131.25 40401.28 1272.49 o 8 0 0 10958.50 10430.63 706.75 o 9 0 0 209.24 346.41 208.89 o 10 0 0 23181.03 25249.71 1215.05 o 11 0 0 4151.90 3768.74 565.75 o 12 0 0 9400.12 10242.63 899.97 o 13 0 0 78.88 1.74 219.34 o 14 0 0 206.70 -97.48 194.97 o 15 0 0 2726.20 3911.49 664.97 o 16 0 0 651.13 800.75 428.23 o 2 1 0 5841.46 5828.29 424.20 o 3 1 0 29832.72 32159.50 1380.50 o 4 1 0 4754.43 6525.33 184.42 o 5 1 0 41903.49 40565.57 943.44 o 6 1 0 5254.72 5901.31 310.98 o 7 1 0 29875.21 33064.04 1135.73 o 8 1 0 1001.97 675.33 80.18 o 9 1 0 1502.46 1676.14 245.17 o 10 1 0 10067.96 10675.58 563.75 o 11 1 0 1140.01 1328.29 256.64 o 12 1 0 2434.41 2764.77 352.49 o 13 1 0 2.03 -75.24 150.48 o 14 1 0 337.86 176.06 171.50 o 15 1 0 1526.48 2262.46 382.64 o 0 2 0 41351.72 50750.42 3168.18 o 1 2 0 38158.75 55395.20 3303.56 o 2 2 0 4550.84 6495.87 440.52 o 3 2 0 6603.91 6678.89 485.18 o 4 2 0 29149.02 33643.17 1940.82 o 5 2 0 16119.25 18215.87 1318.98 o 6 2 0 27962.07 31812.05 1573.84 o 7 2 0 10069.09 10243.61 313.21 o 8 2 0 1125.22 1179.12 121.36 o 9 2 0 6276.30 7069.38 438.12 o 10 2 0 4490.96 4725.51 391.14 o 11 2 0 3452.47 4696.35 421.66 o 12 2 0 343.44 334.83 198.27 o 13 2 0 305.47 367.90 211.67 o 14 2 0 871.95 1143.30 271.73 o 15 2 0 1074.92 1400.78 303.91 o 1 3 0 123333.16 143637.12 10283.67 o 2 3 0 60314.22 68256.51 9401.53 o 3 3 0 94.50 612.79 130.74 o 4 3 0 15990.11 15127.58 982.35 o 5 3 0 481.40 510.67 54.08 o 6 3 0 26256.60 29675.25 1216.49 o 7 3 0 46.05 40.80 34.03 o 8 3 0 2088.55 2251.90 176.35 o 9 3 0 7759.08 8315.54 367.61 o 10 3 0 1045.28 1100.06 209.21 o 11 3 0 6880.54 7946.85 518.82 o 12 3 0 137.18 109.38 171.36 o 13 3 0 494.71 467.29 217.90 o 14 3 0 1270.19 1366.52 287.64 o 15 3 0 596.65 551.09 238.08 o 0 4 0 72957.36 87234.67 1457.02 o 1 4 0 52769.27 61011.86 5939.71 o 2 4 0 1820.47 1342.16 119.35 o 4 4 0 45080.93 47793.66 2747.03 o 5 4 0 54.81 31.05 38.86 o 6 4 0 32967.54 37465.64 2099.98 o 7 4 0 1798.50 2367.77 143.37 o 8 4 0 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517.45 409.60 100.67 o 10 6 0 5478.05 6851.82 660.54 o 11 6 0 1174.89 1252.46 224.64 o 12 6 0 898.17 890.69 221.16 o 13 6 0 31.22 -29.13 97.19 o 14 6 0 23.75 -22.41 114.55 o 0 7 0 20993.02 16385.77 731.12 o 1 7 0 4551.90 5006.71 279.40 o 2 7 0 3792.53 2448.65 247.24 o 3 7 0 9191.54 10028.88 703.27 o 4 7 0 614.37 531.89 82.81 o 5 7 0 13874.81 13669.52 1093.97 o 6 7 0 4556.48 4593.91 318.61 o 7 7 0 5201.06 5633.37 434.60 o 8 7 0 531.42 522.26 125.90 o 9 7 0 164.29 124.01 95.94 o 10 7 0 3583.60 4108.06 530.08 o 11 7 0 1381.90 1567.74 248.64 o 12 7 0 807.98 892.47 299.41 o 13 7 0 62.03 73.23 144.54 o 0 8 0 24035.43 20775.96 880.82 o 1 8 0 5609.87 4806.95 309.26 o 2 8 0 1266.74 1285.00 149.69 o 3 8 0 1852.41 1716.64 161.23 o 4 8 0 1328.88 1591.25 214.13 o 5 8 0 907.96 1009.25 108.77 o 6 8 0 95.32 60.34 65.50 o 7 8 0 334.42 393.73 104.92 o 8 8 0 126.95 137.87 106.47 o 9 8 0 184.78 156.56 101.38 o 10 8 0 1639.74 1831.53 290.43 o 11 8 0 1656.20 1973.67 275.39 o 12 8 0 626.24 687.08 202.80 o 13 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