#------------------------------------------------------------------------------ #$Date: 2019-02-13 05:37:12 +0200 (Wed, 13 Feb 2019) $ #$Revision: 213621 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242852.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_2242852 _cell_angle_alpha 90.000 _cell_angle_beta 112.078 _cell_angle_gamma 90.000 _cell_length_a 15.8280 _cell_length_b 14.3671 _cell_length_c 17.4210 _exptl_crystal_F_000 1844.00 _reflns_d_resolution_high 0.7924 _cod_data_source_file cq2029Isup2.hkl _cod_data_source_block I _shelx_title ' 16ms13_120 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 383.79 _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 3337.75 2556.50 45.56 o 2 0 0 1468.84 1235.90 38.69 o 3 0 0 4098.79 3860.20 87.50 o 4 0 0 871.71 1099.56 50.30 o 5 0 0 371.05 256.59 25.91 o 6 0 0 4242.84 4488.39 342.92 o 7 0 0 1247.92 1642.02 74.51 o 8 0 0 9906.10 10219.08 351.35 o 9 0 0 1463.15 1497.68 151.39 o 10 0 0 1581.95 1718.47 119.74 o 11 0 0 12727.37 11437.86 301.68 o 12 0 0 3551.02 3105.05 81.55 o 13 0 0 1459.42 1360.07 54.55 o 14 0 0 5392.07 5542.54 85.06 o 15 0 0 932.77 930.50 35.90 o 16 0 0 1009.82 1007.45 28.71 o 17 0 0 366.26 244.87 19.19 o 18 0 0 314.95 326.15 27.89 o 1 1 0 5316.96 5002.96 66.16 o 2 1 0 2027.83 1558.35 33.69 o 3 1 0 31723.39 30413.52 428.43 o 4 1 0 527.68 480.67 22.46 o 5 1 0 1129.63 1256.91 54.03 o 6 1 0 871.60 825.03 34.82 o 7 1 0 1501.36 1551.14 102.23 o 8 1 0 756.64 642.76 45.58 o 9 1 0 1769.95 1431.07 83.52 o 10 1 0 1912.31 2125.21 105.65 o 11 1 0 134.12 169.21 37.44 o 12 1 0 117.34 97.34 16.39 o 13 1 0 1271.58 1152.96 31.97 o 14 1 0 58.28 68.46 18.86 o 15 1 0 272.63 307.67 18.50 o 16 1 0 68.65 51.55 12.81 o 17 1 0 287.57 223.23 13.66 o 18 1 0 5.58 7.72 9.27 o 0 2 0 41339.46 43078.01 301.23 o 1 2 0 11.57 7.97 6.40 o 2 2 0 62684.25 61254.14 510.84 o 3 2 0 15506.98 14095.00 177.59 o 4 2 0 3370.50 2994.94 93.53 o 5 2 0 134.51 138.99 28.27 o 6 2 0 818.77 999.18 46.39 o 7 2 0 4912.60 5156.99 307.53 o 8 2 0 22.27 28.11 24.42 o 9 2 0 80.93 76.86 34.02 o 10 2 0 4224.72 4243.85 184.96 o 11 2 0 854.74 704.64 31.74 o 12 2 0 1104.98 1230.25 33.37 o 13 2 0 7913.13 7714.77 125.90 o 14 2 0 696.76 729.52 24.57 o 15 2 0 507.93 599.32 20.32 o 16 2 0 2.20 -4.73 13.94 o 17 2 0 17.11 -3.45 12.48 o 18 2 0 4.34 -2.31 10.45 o 1 3 0 106.06 93.54 8.54 o 2 3 0 1287.46 1113.30 31.79 o 3 3 0 1410.07 1420.27 30.06 o 4 3 0 1755.76 1642.65 38.36 o 5 3 0 1651.96 1222.20 45.36 o 6 3 0 1879.49 1645.28 81.92 o 7 3 0 17.89 24.03 24.06 o 8 3 0 7598.35 9353.52 703.49 o 9 3 0 868.50 1086.56 66.83 o 10 3 0 74.82 102.95 54.13 o 11 3 0 530.05 451.35 19.20 o 12 3 0 520.15 495.41 23.60 o 13 3 0 352.77 360.71 23.87 o 14 3 0 28.25 57.64 18.10 o 15 3 0 405.77 397.91 20.40 o 16 3 0 1435.92 1532.65 29.77 o 17 3 0 61.36 67.20 11.81 o 18 3 0 204.81 219.60 14.09 o 0 4 0 23609.76 23997.91 221.78 o 1 4 0 7733.07 7242.35 66.74 o 2 4 0 447.23 436.02 18.81 o 3 4 0 5901.74 5847.97 100.78 o 4 4 0 15229.17 14062.34 157.53 o 5 4 0 2288.44 2617.19 80.23 o 6 4 0 645.48 717.82 59.24 o 7 4 0 11419.00 12145.13 700.08 o 8 4 0 2481.65 2329.28 108.03 o 9 4 0 914.39 949.64 76.99 o 10 4 0 1106.89 1214.40 109.46 o 11 4 0 1509.84 1566.47 30.35 o 12 4 0 2234.15 2072.13 38.68 o 13 4 0 379.36 434.32 20.60 o 14 4 0 125.09 150.91 18.80 o 15 4 0 231.26 200.85 17.02 o 16 4 0 1536.18 1634.53 29.88 o 17 4 0 2786.77 2731.32 57.78 o 18 4 0 977.40 882.74 20.32 o 1 5 0 104.57 174.76 13.58 o 2 5 0 873.93 713.67 23.61 o 3 5 0 4642.70 4017.50 67.60 o 4 5 0 75.41 71.70 20.44 o 5 5 0 4238.36 4441.98 93.86 o 6 5 0 3811.62 3906.32 223.79 o 7 5 0 746.03 687.64 66.36 o 8 5 0 1710.81 1756.60 100.82 o 9 5 0 1019.70 1141.28 88.49 o 10 5 0 2853.54 2761.70 39.12 o 11 5 0 2301.78 2239.55 33.98 o 12 5 0 975.93 1102.39 29.69 o 13 5 0 49.95 73.22 18.45 o 14 5 0 419.63 506.78 23.58 o 15 5 0 1951.97 2122.07 35.24 o 16 5 0 56.69 70.25 13.47 o 17 5 0 887.83 857.04 49.33 o 0 6 0 5388.45 4374.89 96.36 o 1 6 0 638.71 526.54 21.56 o 2 6 0 2217.59 2228.13 54.70 o 3 6 0 249.49 193.86 23.35 o 4 6 0 11485.38 12553.78 162.72 o 5 6 0 8559.08 9063.97 143.58 o 6 6 0 3097.69 3408.28 132.39 o 7 6 0 425.68 477.15 60.66 o 8 6 0 704.01 861.41 80.03 o 9 6 0 2771.92 2912.94 141.01 o 10 6 0 6.35 3.18 14.96 o 11 6 0 113.04 97.00 17.70 o 12 6 0 917.78 1032.80 29.44 o 13 6 0 9.60 41.37 19.74 o 14 6 0 192.56 252.87 17.78 o 15 6 0 130.57 117.23 16.10 o 16 6 0 68.82 89.77 14.76 o 17 6 0 230.31 251.48 15.38 o 1 7 0 65.32 78.63 17.90 o 2 7 0 3853.22 3683.06 75.69 o 3 7 0 390.66 398.82 29.92 o 4 7 0 403.74 512.35 34.04 o 5 7 0 15626.59 16415.82 227.16 o 6 7 0 236.12 337.06 47.01 o 7 7 0 24.56 19.37 33.59 o 8 7 0 556.16 551.70 60.04 o 9 7 0 163.81 167.40 14.39 o 10 7 0 616.46 448.61 19.81 o 11 7 0 915.15 864.36 31.42 o 12 7 0 1313.04 1302.02 30.27 o 13 7 0 21.44 50.01 17.64 o 14 7 0 0.64 4.75 15.33 o 15 7 0 264.10 239.70 18.65 o 16 7 0 96.49 102.37 13.13 o 17 7 0 1003.34 934.40 35.11 o 0 8 0 3267.74 3718.25 95.99 o 1 8 0 6165.40 6353.31 111.86 o 2 8 0 17580.30 17088.64 250.98 o 3 8 0 134.94 112.41 31.25 o 4 8 0 737.63 579.65 47.75 o 5 8 0 975.64 880.52 59.44 o 6 8 0 12.54 6.00 33.21 o 7 8 0 4153.29 3985.97 140.73 o 8 8 0 15.43 26.09 13.14 o 9 8 0 4566.52 4376.08 52.94 o 10 8 0 291.79 314.30 19.74 o 11 8 0 209.91 201.52 18.89 o 12 8 0 444.55 508.35 22.93 o 13 8 0 166.07 159.42 17.14 o 14 8 0 1647.86 1612.07 29.48 o 15 8 0 198.49 159.81 15.08 o 16 8 0 495.65 406.30 16.34 o 1 9 0 5021.06 4734.01 118.74 o 2 9 0 531.96 593.59 49.34 o 3 9 0 203.92 214.23 38.25 o 4 9 0 2395.71 2237.52 79.86 o 5 9 0 3594.54 3514.92 114.59 o 6 9 0 5308.15 5331.32 91.60 o 7 9 0 889.08 742.86 18.37 o 8 9 0 453.68 508.62 17.84 o 9 9 0 3.97 63.76 25.79 o 10 9 0 473.08 435.37 19.75 o 11 9 0 1926.15 1863.42 37.47 o 12 9 0 43.22 34.06 15.71 o 13 9 0 88.84 79.65 15.16 o 14 9 0 3.50 -11.65 13.99 o 15 9 0 1700.90 1716.45 29.55 o 16 9 0 338.32 285.85 23.48 o 0 10 0 228.12 314.38 93.92 o 1 10 0 453.15 422.67 72.38 o 2 10 0 4650.07 5035.75 156.19 o 3 10 0 498.27 370.81 47.42 o 4 10 0 9.96 -7.07 35.43 o 5 10 0 1512.55 1565.43 27.73 o 6 10 0 1195.60 1270.60 24.26 o 7 10 0 27.29 29.12 15.29 o 8 10 0 1782.32 1786.64 34.36 o 9 10 0 29.04 43.43 19.02 o 10 10 0 203.72 261.94 23.11 o 11 10 0 23.76 32.63 20.49 o 12 10 0 4.48 13.24 18.30 o 13 10 0 127.06 59.64 19.04 o 14 10 0 355.95 338.61 24.22 o 15 10 0 6.52 4.68 11.58 o 1 11 0 124.35 108.03 19.06 o 2 11 0 3241.78 3385.15 53.35 o 3 11 0 212.19 202.19 18.51 o 4 11 0 24.78 4.67 17.59 o 5 11 0 196.74 230.66 17.73 o 6 11 0 71.78 73.31 17.32 o 7 11 0 1.92 10.26 16.89 o 8 11 0 263.16 320.96 19.42 o 9 11 0 202.08 152.28 19.64 o 10 11 0 126.33 108.92 21.21 o 11 11 0 671.23 715.37 28.88 o 12 11 0 7.80 18.81 18.07 o 13 11 0 369.82 364.25 22.44 o 14 11 0 29.94 22.63 12.27 o 0 12 0 6321.81 6357.25 152.15 o 1 12 0 257.07 209.19 20.31 o 2 12 0 207.80 217.40 20.52 o 3 12 0 2320.43 2418.83 43.22 o 4 12 0 718.77 730.85 27.51 o 5 12 0 1513.88 1553.80 33.50 o 6 12 0 611.76 690.54 24.30 o 7 12 0 133.27 201.92 19.76 o 8 12 0 380.11 420.21 22.83 o 9 12 0 250.02 210.98 21.34 o 10 12 0 22.80 16.55 17.10 o 11 12 0 712.54 848.12 35.00 o 12 12 0 226.18 199.38 19.70 o 13 12 0 47.29 60.46 13.11 o 1 13 0 72.63 100.13 18.62 o 2 13 0 2832.55 2987.35 53.00 o 3 13 0 2330.86 2423.59 52.15 o 4 13 0 593.38 664.28 29.76 o 5 13 0 3397.13 3272.81 65.53 o 6 13 0 1142.86 1241.29 34.62 o 7 13 0 338.58 433.90 27.10 o 8 13 0 109.36 116.76 20.86 o 9 13 0 164.84 153.74 20.85 o 10 13 0 423.86 422.08 21.33 o 11 13 0 191.09 187.60 16.02 o 12 13 0 990.69 1030.55 24.46 o 0 14 0 634.89 626.45 45.00 o 1 14 0 195.29 183.84 19.07 o 2 14 0 85.29 104.91 17.87 o 3 14 0 54.32 82.59 18.96 o 4 14 0 148.12 175.28 21.63 o 5 14 0 455.29 503.06 23.75 o 6 14 0 1124.67 1107.00 30.11 o 7 14 0 18.99 3.94 16.61 o 8 14 0 28.01 38.72 16.67 o 9 14 0 513.10 531.42 22.83 o 10 14 0 137.28 141.55 15.92 o 11 14 0 457.88 438.01 21.85 o 1 15 0 116.78 147.43 16.70 o 2 15 0 232.12 218.50 17.96 o 3 15 0 43.21 32.10 19.02 o 4 15 0 1923.88 2020.99 51.20 o 5 15 0 67.59 43.14 15.64 o 6 15 0 16.28 15.30 14.18 o 7 15 0 69.07 64.00 16.59 o 8 15 0 267.03 224.41 18.05 o 9 15 0 402.12 374.47 15.85 o 10 15 0 407.55 408.30 17.20 o 0 16 0 231.08 207.44 22.52 o 1 16 0 196.81 171.20 16.15 o 2 16 0 229.09 208.21 19.11 o 3 16 0 18.42 18.26 15.00 o 4 16 0 413.64 419.72 18.24 o 5 16 0 391.21 388.55 15.89 o 6 16 0 311.13 272.90 15.32 o 7 16 0 1803.09 1605.63 26.75 o 8 16 0 17.12 26.11 11.72 o 1 17 0 398.11 374.52 21.61 o 2 17 0 45.61 5.17 13.80 o 3 17 0 465.15 407.82 15.79 o 4 17 0 224.94 202.90 15.67 o 5 17 0 158.76 148.47 12.87 o 6 17 0 249.93 173.78 22.82 o 0 18 0 196.93 155.97 57.04 o 1 18 0 133.59 123.20 14.91 o 2 18 0 274.46 254.84 28.40 o -18 1 1 362.41 335.78 15.77 o -17 1 1 35.77 30.29 12.72 o -16 1 1 2323.46 2375.18 30.82 o -15 1 1 5.42 20.72 15.19 o 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29.73 o -18 2 1 1036.57 1043.87 25.06 o -17 2 1 64.44 39.28 14.66 o -16 2 1 20.39 -6.34 14.66 o -15 2 1 771.73 779.07 21.93 o -14 2 1 155.67 180.34 17.40 o -13 2 1 2248.18 2266.48 41.70 o -12 2 1 66.93 103.53 16.83 o -11 2 1 3180.91 3064.06 169.18 o -10 2 1 4353.71 4031.32 179.33 o -9 2 1 104.02 103.58 32.08 o -8 2 1 7842.85 8800.14 369.56 o -7 2 1 614.13 553.55 34.02 o -6 2 1 5793.07 5521.75 133.19 o -5 2 1 2516.82 2248.99 62.73 o -4 2 1 372.19 341.52 25.06 o -3 2 1 4288.68 3987.30 69.40 o -2 2 1 81455.02 83259.49 678.70 o -1 2 1 58764.91 57219.51 729.72 o 0 2 1 17332.18 16396.38 252.51 o 1 2 1 281.04 296.39 9.74 o 2 2 1 117.77 53.01 10.57 o 3 2 1 4515.86 4587.75 95.68 o 4 2 1 401.16 282.21 25.14 o 5 2 1 722.22 757.02 41.38 o 6 2 1 90.80 105.31 26.93 o 7 2 1 1090.47 999.46 48.95 o 8 2 1 777.84 1100.18 71.07 o 9 2 1 95.38 120.67 37.23 o 10 2 1 7125.74 6827.34 258.11 o 11 2 1 320.25 301.70 20.12 o 12 2 1 79.12 102.83 19.45 o 13 2 1 1643.08 1720.12 46.32 o 14 2 1 1426.54 1533.05 35.56 o 15 2 1 189.86 238.01 17.86 o 16 2 1 37.64 22.79 12.66 o 17 2 1 489.90 488.52 15.67 o 18 2 1 43.61 36.10 14.87 o -18 3 1 204.49 196.13 16.08 o -17 3 1 2215.80 2337.85 54.39 o -16 3 1 41.16 44.10 15.58 o -15 3 1 2.72 14.28 16.64 o -14 3 1 72.85 106.28 18.30 o -13 3 1 153.23 202.67 19.78 o -12 3 1 602.19 650.78 22.72 o -11 3 1 24.82 67.56 25.89 o -10 3 1 149.86 89.76 56.16 o -9 3 1 4033.63 4376.79 289.62 o -8 3 1 2308.15 2420.94 138.78 o -7 3 1 4838.18 4621.13 309.51 o -6 3 1 1756.08 1542.89 61.45 o -5 3 1 4375.13 3963.54 88.43 o -4 3 1 650.42 547.69 31.83 o -3 3 1 1206.46 1371.21 38.33 o -2 3 1 47.04 88.75 13.69 o -1 3 1 3763.54 3332.92 48.66 o 0 3 1 3095.84 2790.35 39.12 o 1 3 1 1541.48 1478.32 26.43 o 2 3 1 76831.91 72350.69 902.92 o 3 3 1 5961.24 5910.54 82.91 o 4 3 1 7444.90 7996.25 109.48 o 5 3 1 156.62 249.58 29.23 o 6 3 1 1989.21 2038.91 71.19 o 7 3 1 9551.06 9393.08 215.55 o 8 3 1 2847.11 3010.46 149.31 o 9 3 1 117.96 162.10 54.50 o 10 3 1 503.92 402.52 62.23 o 11 3 1 486.59 412.88 18.19 o 12 3 1 187.03 157.88 23.93 o 13 3 1 105.10 92.72 22.57 o 14 3 1 286.51 296.92 19.93 o 15 3 1 443.45 491.69 20.07 o 16 3 1 2406.79 2348.25 36.23 o 17 3 1 248.85 275.06 14.03 o -18 4 1 258.42 344.76 17.03 o -17 4 1 229.11 246.78 17.02 o -16 4 1 839.08 890.30 23.45 o -15 4 1 70.59 64.58 17.42 o -14 4 1 8.57 23.75 16.41 o -13 4 1 724.61 726.05 25.08 o -12 4 1 2173.56 2132.51 40.14 o -11 4 1 148.28 223.43 16.69 o -10 4 1 268.70 293.52 53.80 o -9 4 1 79.89 91.22 39.06 o -8 4 1 196.29 155.32 40.11 o -7 4 1 4694.99 5048.15 323.51 o -6 4 1 4635.01 4985.45 142.04 o -5 4 1 5.62 10.24 20.08 o -4 4 1 9100.69 8518.38 115.30 o -3 4 1 1106.60 887.79 34.53 o -2 4 1 5154.73 5899.07 94.39 o -1 4 1 23078.23 23747.14 395.05 o 0 4 1 4458.01 4278.98 43.47 o 1 4 1 424.74 245.22 12.06 o 2 4 1 10135.46 10081.04 122.24 o 3 4 1 214.56 314.29 17.10 o 4 4 1 2816.86 2613.09 64.14 o 5 4 1 162.03 135.17 24.71 o 6 4 1 2768.09 3255.26 192.53 o 7 4 1 374.80 383.12 52.36 o 8 4 1 101.76 124.82 42.61 o 9 4 1 99.50 91.74 49.48 o 10 4 1 6233.67 6206.46 92.06 o 11 4 1 255.32 170.56 18.21 o 12 4 1 106.12 117.44 26.13 o 13 4 1 2071.98 2217.42 55.79 o 14 4 1 641.24 677.49 23.75 o 15 4 1 55.27 56.67 16.47 o 16 4 1 51.38 62.31 14.79 o 17 4 1 25.18 13.58 12.38 o -18 5 1 784.34 824.08 22.74 o -17 5 1 41.58 46.18 14.74 o -16 5 1 724.14 813.41 22.37 o -15 5 1 23.06 8.98 16.21 o -14 5 1 47.18 58.05 16.72 o -13 5 1 75.15 77.66 18.09 o -12 5 1 59.51 80.04 18.13 o -11 5 1 1955.56 1732.89 36.42 o -10 5 1 5342.19 5789.29 191.38 o -9 5 1 678.55 756.86 74.07 o -8 5 1 221.05 200.26 46.51 o -7 5 1 284.79 385.77 51.31 o -6 5 1 106.12 115.80 28.13 o -5 5 1 31563.60 31983.83 397.41 o -4 5 1 3987.12 3507.26 76.44 o -3 5 1 1503.44 1245.29 43.70 o -2 5 1 564.32 720.86 29.48 o -1 5 1 60.46 64.76 9.54 o 0 5 1 3011.68 2576.19 37.40 o 1 5 1 6135.11 6810.33 69.44 o 2 5 1 460.42 457.49 21.18 o 3 5 1 750.70 921.41 31.10 o 4 5 1 6657.73 6372.43 135.79 o 5 5 1 726.27 618.36 51.74 o 6 5 1 2266.79 2438.36 110.73 o 7 5 1 75.49 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