#------------------------------------------------------------------------------ #$Date: 2022-01-07 01:03:09 +0200 (Fri, 07 Jan 2022) $ #$Revision: 271895 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243973.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_2243973 _cell_angle_alpha 90.000 _cell_angle_beta 104.788 _cell_angle_gamma 90.000 _cell_length_a 10.6267 _cell_length_b 12.8015 _cell_length_c 15.1646 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file jy2010Isup2.hkl _cod_data_source_block I _shelx_title ' des39_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.52 _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 2 0 0 1067.96 1377.96 21.98 o 3 0 0 7409.68 8210.58 66.06 o 4 0 0 1416.70 1340.81 36.59 o 5 0 0 1343.83 1208.71 41.41 o 6 0 0 102.92 62.74 13.78 o 7 0 0 141.50 170.24 19.80 o 8 0 0 343.66 354.54 26.72 o 9 0 0 996.66 934.49 42.64 o 10 0 0 5.02 40.62 19.08 o 11 0 0 306.38 305.28 34.88 o 12 0 0 203.88 210.08 28.84 o 13 0 0 8.53 5.91 24.26 o 2 1 0 11184.36 11984.48 49.57 o 3 1 0 381.87 382.26 11.33 o 4 1 0 5085.72 5208.55 41.71 o 5 1 0 1825.07 1668.13 27.74 o 6 1 0 1780.53 1571.72 53.67 o 7 1 0 948.46 937.28 28.23 o 8 1 0 142.62 153.25 15.39 o 9 1 0 1342.20 1465.77 36.62 o 10 1 0 1891.98 2046.98 45.49 o 11 1 0 377.58 448.73 24.88 o 12 1 0 156.85 175.33 19.21 o 13 1 0 0.17 0.00 18.65 o 0 2 0 85.92 75.43 9.48 o 1 2 0 257.72 319.56 11.89 o 2 2 0 478.74 472.66 10.76 o 3 2 0 3636.17 3673.84 28.54 o 4 2 0 2832.98 3056.78 29.82 o 5 2 0 2554.09 2783.69 34.77 o 6 2 0 3510.78 3586.38 43.33 o 7 2 0 41.21 35.16 10.78 o 8 2 0 115.86 119.59 15.09 o 9 2 0 205.17 172.96 17.62 o 10 2 0 44.72 30.41 13.23 o 11 2 0 120.43 119.38 21.41 o 12 2 0 1.29 37.84 18.69 o 13 2 0 5.82 1.83 19.10 o 1 3 0 20754.16 23705.12 174.95 o 2 3 0 935.00 989.82 45.23 o 3 3 0 1995.36 2090.60 25.57 o 4 3 0 298.26 275.90 11.90 o 5 3 0 117.37 184.76 14.39 o 6 3 0 230.60 217.13 13.88 o 7 3 0 18.98 8.88 10.12 o 8 3 0 32.41 38.24 12.46 o 9 3 0 215.10 190.37 18.91 o 10 3 0 103.86 93.18 23.78 o 11 3 0 128.22 110.50 27.02 o 12 3 0 25.63 0.66 24.91 o 13 3 0 81.57 70.69 20.57 o 0 4 0 8284.58 9715.92 123.02 o 1 4 0 7036.44 7191.47 108.45 o 2 4 0 1483.68 1609.10 22.03 o 3 4 0 1256.91 1320.85 24.46 o 4 4 0 454.53 540.97 16.22 o 5 4 0 81.43 69.47 9.22 o 6 4 0 197.63 204.28 12.84 o 7 4 0 973.96 1021.06 28.26 o 8 4 0 1208.72 1163.08 31.97 o 9 4 0 65.49 48.40 17.67 o 10 4 0 117.75 95.78 24.62 o 11 4 0 96.04 41.65 20.15 o 12 4 0 197.66 209.13 28.68 o 1 5 0 575.63 564.95 37.31 o 2 5 0 6265.18 6266.00 72.72 o 3 5 0 3971.47 4017.40 36.76 o 4 5 0 2467.87 2372.39 37.00 o 5 5 0 1340.01 1371.79 32.74 o 6 5 0 77.07 81.10 10.76 o 7 5 0 33.17 41.32 10.59 o 8 5 0 767.72 768.28 28.61 o 9 5 0 470.96 477.19 29.47 o 10 5 0 112.87 145.18 31.47 o 11 5 0 180.15 216.68 29.49 o 12 5 0 11.34 23.42 26.20 o 0 6 0 102.10 34.42 20.05 o 1 6 0 2099.11 1907.22 70.14 o 2 6 0 3080.28 3012.91 42.76 o 3 6 0 50.93 55.53 7.32 o 4 6 0 218.33 232.08 18.36 o 5 6 0 715.98 724.05 23.60 o 6 6 0 3482.87 3561.88 48.30 o 7 6 0 3319.45 3367.01 62.48 o 8 6 0 362.99 365.45 24.52 o 9 6 0 95.76 145.94 25.61 o 10 6 0 35.98 46.13 21.52 o 11 6 0 6.53 79.31 28.93 o 12 6 0 43.84 12.28 25.68 o 1 7 0 1361.13 1551.78 46.41 o 2 7 0 714.76 691.04 23.74 o 3 7 0 1648.24 1552.30 27.87 o 4 7 0 2177.19 2233.24 32.29 o 5 7 0 2339.41 2398.71 52.77 o 6 7 0 739.52 760.19 48.12 o 7 7 0 113.84 101.73 13.19 o 8 7 0 0.98 7.32 17.75 o 9 7 0 82.22 102.45 24.99 o 10 7 0 150.90 194.27 40.21 o 11 7 0 189.79 219.62 33.09 o 12 7 0 20.47 10.74 20.89 o 0 8 0 2224.44 2304.50 94.08 o 1 8 0 1722.13 1874.40 54.95 o 2 8 0 161.62 145.32 18.56 o 3 8 0 2.31 25.48 10.41 o 4 8 0 451.43 416.81 24.76 o 5 8 0 63.86 43.70 16.71 o 6 8 0 426.40 459.56 27.99 o 7 8 0 2.51 0.00 24.93 o 8 8 0 126.04 94.99 23.88 o 9 8 0 50.00 31.15 26.29 o 10 8 0 13.84 25.38 41.93 o 11 8 0 17.96 57.49 24.62 o 1 9 0 102.09 93.01 21.22 o 2 9 0 1015.53 987.50 39.04 o 3 9 0 1415.38 1378.31 30.26 o 4 9 0 470.10 519.06 26.64 o 5 9 0 56.45 31.46 15.22 o 6 9 0 376.72 410.20 27.80 o 7 9 0 153.35 160.97 32.66 o 8 9 0 133.50 163.82 79.67 o 9 9 0 6.92 0.00 22.16 o 10 9 0 34.29 13.53 29.63 o 11 9 0 56.76 84.06 44.05 o 0 10 0 1041.95 985.63 55.07 o 1 10 0 1081.75 1078.71 35.15 o 2 10 0 1061.60 1053.90 37.82 o 3 10 0 77.82 88.77 19.53 o 4 10 0 104.33 118.05 17.17 o 5 10 0 83.81 79.94 14.62 o 6 10 0 330.45 311.26 64.03 o 7 10 0 670.89 634.22 57.49 o 8 10 0 1308.25 1336.05 73.48 o 9 10 0 277.58 276.39 37.99 o 10 10 0 3.03 0.00 31.07 o 1 11 0 498.58 525.96 28.65 o 2 11 0 1248.47 1273.47 33.75 o 3 11 0 1417.79 1470.35 43.21 o 4 11 0 1888.30 1892.32 49.18 o 5 11 0 200.77 175.77 25.76 o 6 11 0 11.39 18.14 19.81 o 7 11 0 1.12 0.00 27.76 o 8 11 0 257.87 345.78 45.78 o 9 11 0 181.92 167.41 35.81 o 10 11 0 64.66 81.14 27.70 o 1 12 0 124.94 166.97 29.86 o 2 12 0 779.73 780.80 33.66 o 3 12 0 838.91 817.05 34.99 o 4 12 0 55.25 70.57 17.17 o 5 12 0 61.16 50.32 21.67 o 6 12 0 227.49 235.95 29.96 o 7 12 0 345.73 360.45 35.18 o 8 12 0 472.70 526.76 42.54 o 9 12 0 20.40 92.10 34.40 o 1 13 0 57.88 70.19 19.92 o 2 13 0 180.82 180.28 20.26 o 3 13 0 380.58 395.38 26.82 o 4 13 0 172.13 177.69 25.52 o 5 13 0 2.08 0.00 27.84 o 6 13 0 27.02 53.07 26.84 o 7 13 0 148.27 118.98 31.01 o 8 13 0 66.02 74.92 27.36 o 0 14 0 392.55 421.58 51.48 o 1 14 0 48.82 14.02 45.30 o 2 14 0 17.54 0.00 24.21 o 3 14 0 2.23 7.04 16.62 o 4 14 0 14.77 33.33 19.20 o 5 14 0 0.19 3.92 21.51 o 6 14 0 35.96 3.99 19.82 o 7 14 0 49.31 63.00 30.89 o 1 15 0 3.11 14.45 18.95 o 2 15 0 3.04 0.00 48.24 o 3 15 0 2.92 0.00 34.15 o 4 15 0 10.10 42.54 27.68 o 5 15 0 35.50 29.68 32.80 o 0 16 0 239.24 282.25 66.10 o 1 16 0 269.75 308.55 42.03 o 2 16 0 250.62 226.21 39.54 o 3 16 0 27.23 0.00 30.32 o -13 1 1 128.99 123.51 20.55 o -12 1 1 87.13 121.63 19.69 o -11 1 1 71.59 38.34 15.39 o -10 1 1 20.96 25.72 14.24 o -9 1 1 0.90 0.00 12.38 o -8 1 1 96.37 115.24 13.58 o -7 1 1 899.99 869.34 24.93 o -6 1 1 2262.58 2456.50 35.93 o -5 1 1 6819.46 7207.94 51.32 o -4 1 1 6917.16 6912.36 44.53 o -3 1 1 1321.38 1471.85 18.42 o -2 1 1 1190.99 1382.83 16.53 o 1 1 1 183.25 212.87 6.57 o 2 1 1 206.52 208.27 8.34 o 3 1 1 3477.77 3712.72 44.96 o 4 1 1 257.40 255.19 12.12 o 5 1 1 136.68 118.86 11.29 o 6 1 1 2.70 0.00 10.75 o 7 1 1 651.62 639.66 24.26 o 8 1 1 754.22 787.91 26.46 o 9 1 1 305.44 310.86 19.47 o 10 1 1 62.06 53.80 13.56 o 11 1 1 63.94 60.43 14.83 o 12 1 1 222.87 238.05 20.50 o 13 1 1 0.47 1.29 17.43 o -13 2 1 71.32 63.06 22.80 o -12 2 1 29.63 42.01 17.87 o -11 2 1 670.10 677.95 33.28 o -10 2 1 1154.69 1234.83 46.16 o -9 2 1 1932.89 1985.67 46.97 o -8 2 1 784.56 786.99 29.31 o -7 2 1 456.63 460.88 19.11 o -6 2 1 1.42 2.37 10.78 o -5 2 1 1958.94 2516.99 51.54 o -4 2 1 2440.74 2459.60 30.05 o -3 2 1 2173.79 2140.50 26.00 o -2 2 1 821.60 821.60 12.43 o -1 2 1 8300.95 8565.49 62.12 o 0 2 1 7872.04 8649.07 90.49 o 1 2 1 5.78 0.49 5.15 o 2 2 1 92.16 100.98 5.18 o 3 2 1 1919.78 1933.89 21.75 o 4 2 1 10588.00 10889.64 76.89 o 5 2 1 7123.87 7318.57 64.00 o 6 2 1 1987.48 1961.54 36.54 o 7 2 1 2353.90 2381.41 43.50 o 8 2 1 496.92 501.42 24.14 o 9 2 1 189.38 213.28 18.84 o 10 2 1 108.55 126.70 15.55 o 11 2 1 167.78 186.30 18.47 o 12 2 1 198.73 237.34 26.12 o 13 2 1 22.14 3.10 17.77 o -13 3 1 61.41 26.98 18.82 o -12 3 1 167.02 168.75 36.38 o -11 3 1 334.24 384.40 35.49 o -10 3 1 257.82 282.68 29.27 o -9 3 1 760.33 745.35 27.68 o -8 3 1 224.24 220.35 16.18 o -7 3 1 2452.01 2583.75 41.62 o -6 3 1 4412.03 4323.73 48.57 o -5 3 1 1053.96 886.61 17.62 o -4 3 1 1098.65 944.10 21.25 o -3 3 1 2965.74 3010.40 27.15 o -2 3 1 7488.90 8208.11 65.10 o -1 3 1 26032.97 27540.58 128.11 o 0 3 1 6460.38 6479.86 61.31 o 1 3 1 14707.18 15225.57 65.87 o 2 3 1 7871.15 8297.13 65.92 o 3 3 1 2673.19 2730.13 23.77 o 4 3 1 201.83 196.99 9.44 o 5 3 1 1317.41 1333.04 22.09 o 6 3 1 197.89 205.84 12.39 o 7 3 1 208.45 199.97 14.96 o 8 3 1 1947.48 1936.07 40.40 o 9 3 1 1183.12 1220.05 34.66 o 10 3 1 362.17 363.46 32.75 o 11 3 1 56.90 72.86 20.14 o 12 3 1 8.82 22.99 18.35 o -13 4 1 1.28 0.00 18.57 o -12 4 1 26.45 20.53 27.80 o -11 4 1 38.03 55.78 19.77 o -10 4 1 151.46 177.00 29.79 o -9 4 1 314.00 337.97 25.54 o -8 4 1 436.03 467.40 21.17 o -7 4 1 586.42 614.05 21.82 o -6 4 1 156.53 145.65 11.35 o -5 4 1 1063.82 991.73 25.45 o -4 4 1 26.54 34.61 6.77 o -3 4 1 1149.47 1316.59 27.24 o -2 4 1 1686.88 1768.29 58.04 o -1 4 1 1958.90 2203.13 40.64 o 0 4 1 37.29 63.35 9.13 o 1 4 1 7546.19 7528.73 58.22 o 2 4 1 656.14 780.21 24.85 o 3 4 1 3889.73 3909.71 34.34 o 4 4 1 754.74 657.27 22.00 o 5 4 1 8344.82 8624.74 130.65 o 6 4 1 4949.06 4938.21 51.97 o 7 4 1 136.65 113.85 13.74 o 8 4 1 1.85 15.79 14.37 o 9 4 1 736.00 755.28 33.21 o 10 4 1 1284.26 1371.60 57.52 o 11 4 1 311.56 298.88 32.85 o 12 4 1 9.95 14.50 18.21 o -12 5 1 73.88 22.11 28.83 o -11 5 1 0.40 12.94 20.11 o -10 5 1 77.25 135.10 21.76 o -9 5 1 729.84 766.65 34.66 o -8 5 1 218.02 226.60 21.28 o -7 5 1 648.97 621.63 20.64 o -6 5 1 697.33 709.54 21.68 o -5 5 1 2885.99 2888.86 43.81 o -4 5 1 5647.21 5436.22 62.33 o -3 5 1 293.24 272.06 43.92 o -2 5 1 2390.23 2535.69 43.82 o -1 5 1 339.30 283.57 18.86 o 0 5 1 3798.58 3744.32 45.15 o 1 5 1 1559.66 1489.28 23.77 o 2 5 1 1705.28 1781.58 25.23 o 3 5 1 94.13 133.11 9.21 o 4 5 1 69.11 29.46 8.94 o 5 5 1 31.74 28.42 7.80 o 6 5 1 36.07 11.84 8.90 o 7 5 1 34.48 46.75 11.65 o 8 5 1 168.77 176.12 16.17 o 9 5 1 11.17 29.80 21.69 o 10 5 1 45.23 35.45 32.10 o 11 5 1 0.92 0.00 23.67 o 12 5 1 5.32 11.36 26.42 o -12 6 1 83.34 28.06 22.33 o -11 6 1 0.09 0.00 22.12 o -10 6 1 0.49 0.00 20.30 o -9 6 1 113.88 93.84 17.87 o -8 6 1 11.34 29.97 15.83 o -7 6 1 528.19 529.91 22.73 o -6 6 1 89.21 55.60 19.02 o -5 6 1 28.10 41.31 11.24 o -4 6 1 29.83 55.78 12.10 o -3 6 1 907.93 802.95 18.63 o -2 6 1 860.47 816.76 27.82 o -1 6 1 205.13 214.79 18.61 o 0 6 1 671.22 662.40 22.45 o 1 6 1 5030.70 5111.63 50.47 o 2 6 1 5926.08 5962.15 71.49 o 3 6 1 2028.24 2048.95 34.26 o 4 6 1 318.23 310.99 16.86 o 5 6 1 796.74 776.10 25.89 o 6 6 1 1.30 0.00 12.35 o 7 6 1 154.83 159.35 20.74 o 8 6 1 57.87 68.71 15.05 o 9 6 1 150.78 132.18 29.17 o 10 6 1 163.38 177.14 28.07 o 11 6 1 49.55 27.69 22.62 o 12 6 1 44.57 36.24 23.49 o -12 7 1 172.60 83.70 26.92 o -11 7 1 239.36 248.55 31.86 o -10 7 1 0.41 40.46 21.09 o -9 7 1 89.16 99.24 24.20 o -8 7 1 333.98 371.41 22.67 o -7 7 1 545.78 604.92 33.46 o -6 7 1 32.90 55.49 24.80 o -5 7 1 92.60 89.57 13.79 o -4 7 1 106.98 102.82 16.66 o -3 7 1 34.85 24.25 5.38 o -2 7 1 0.42 0.00 13.49 o -1 7 1 38.47 50.58 16.64 o 0 7 1 130.63 121.73 21.77 o 1 7 1 9194.33 9841.41 132.15 o 2 7 1 10123.01 10157.47 122.08 o 3 7 1 874.83 834.15 29.11 o 4 7 1 288.94 243.55 13.37 o 5 7 1 253.33 238.05 21.06 o 6 7 1 167.60 172.67 15.01 o 7 7 1 694.45 705.79 34.09 o 8 7 1 181.39 211.30 24.47 o 9 7 1 224.72 259.33 30.85 o 10 7 1 87.29 110.48 26.06 o 11 7 1 25.30 37.90 22.62 o -11 8 1 19.39 33.65 29.23 o -10 8 1 188.39 188.88 37.30 o -9 8 1 283.03 320.74 33.14 o -8 8 1 952.53 1018.36 49.78 o -7 8 1 2604.03 2582.70 87.76 o -6 8 1 561.62 572.69 28.45 o -5 8 1 0.61 1.02 14.71 o -4 8 1 1205.93 1222.12 37.40 o -3 8 1 6672.17 6644.39 91.67 o -2 8 1 3122.12 3069.81 58.66 o -1 8 1 3181.29 2892.76 64.69 o 0 8 1 1881.97 1535.61 430.98 o 1 8 1 63.01 72.73 9.74 o 2 8 1 1232.34 1173.07 24.27 o 3 8 1 4763.53 4814.00 51.48 o 4 8 1 1309.06 1252.90 27.89 o 5 8 1 1431.06 1358.17 44.26 o 6 8 1 465.26 462.39 29.15 o 7 8 1 119.04 119.96 29.98 o 8 8 1 22.14 22.25 22.25 o 9 8 1 41.45 37.54 29.68 o 10 8 1 18.24 0.00 30.53 o 11 8 1 112.19 35.27 54.38 o -11 9 1 75.51 143.83 40.31 o -10 9 1 6.35 26.67 29.30 o -9 9 1 56.27 89.21 24.24 o -8 9 1 262.51 302.76 38.89 o -7 9 1 232.64 227.73 34.41 o -6 9 1 1187.57 1176.96 61.35 o -5 9 1 4154.30 4246.61 72.97 o -4 9 1 814.70 853.09 30.49 o -3 9 1 10.36 18.92 8.73 o -2 9 1 376.45 353.90 25.23 o -1 9 1 144.90 156.67 32.33 o 0 9 1 721.02 507.81 123.69 o 1 9 1 4258.90 3966.25 130.17 o 2 9 1 2529.49 2481.37 50.71 o 3 9 1 4346.29 4349.57 64.56 o 4 9 1 3333.30 3285.05 59.48 o 5 9 1 384.01 381.12 27.18 o 6 9 1 2028.34 2017.78 57.76 o 7 9 1 835.36 829.35 72.38 o 8 9 1 392.75 428.12 44.80 o 9 9 1 251.84 299.16 33.98 o 10 9 1 62.33 61.10 40.13 o 11 9 1 0.68 0.00 34.42 o -10 10 1 2.13 0.00 33.35 o -9 10 1 191.52 199.26 32.13 o -8 10 1 329.96 338.86 41.88 o -7 10 1 207.46 222.70 38.94 o -6 10 1 52.39 46.66 25.74 o -5 10 1 1.96 11.33 13.53 o -4 10 1 252.80 240.74 19.80 o -3 10 1 1082.47 1138.37 28.93 o -2 10 1 1329.07 1284.06 43.78 o -1 10 1 1742.74 1665.15 55.56 o 0 10 1 808.89 800.03 35.38 o 1 10 1 50.17 39.74 10.55 o 2 10 1 195.29 179.67 14.85 o 3 10 1 1016.14 1027.06 36.37 o 4 10 1 1850.47 1834.35 47.48 o 5 10 1 224.83 220.37 21.33 o 6 10 1 2.20 12.14 25.56 o 7 10 1 108.31 135.65 30.60 o 8 10 1 81.78 76.80 52.90 o 9 10 1 0.17 11.48 41.01 o 10 10 1 4.78 13.81 64.48 o -10 11 1 0.93 35.67 24.74 o -9 11 1 27.23 31.22 28.21 o -8 11 1 27.67 8.78 26.18 o -7 11 1 3.86 0.00 23.56 o -6 11 1 41.61 28.26 20.31 o -5 11 1 48.34 47.48 23.91 o -4 11 1 47.53 68.97 19.28 o -3 11 1 20.22 5.37 13.65 o -2 11 1 173.90 174.01 20.11 o -1 11 1 48.95 41.75 21.70 o 0 11 1 40.50 27.45 25.24 o 1 11 1 136.03 112.07 17.75 o 2 11 1 12.23 7.71 11.68 o 3 11 1 304.48 303.59 23.81 o 4 11 1 18.76 21.31 14.71 o 5 11 1 0.85 0.00 19.04 o 6 11 1 68.93 44.05 21.99 o 7 11 1 91.05 90.75 29.14 o 8 11 1 18.58 0.00 26.78 o 9 11 1 63.48 92.89 35.14 o -9 12 1 148.07 36.70 49.81 o -8 12 1 40.08 21.46 22.23 o -7 12 1 109.27 138.54 26.90 o -6 12 1 208.55 188.41 26.85 o -5 12 1 24.31 9.75 18.74 o -4 12 1 322.86 302.62 22.96 o -3 12 1 17.18 56.95 19.34 o -2 12 1 50.82 28.56 17.39 o -1 12 1 171.48 153.50 21.80 o 0 12 1 642.40 672.34 38.26 o 1 12 1 2.37 0.00 12.97 o 2 12 1 111.24 104.95 19.08 o 3 12 1 104.76 92.26 21.14 o 4 12 1 916.06 961.27 38.68 o 5 12 1 948.23 940.03 47.56 o 6 12 1 23.09 9.81 21.86 o 7 12 1 1.10 0.00 23.65 o 8 12 1 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