#------------------------------------------------------------------------------ #$Date: 2019-02-09 05:59:04 +0200 (Sat, 09 Feb 2019) $ #$Revision: 213583 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/05/1550583.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_1550583 _cell_angle_alpha 90.000 _cell_angle_beta 103.138 _cell_angle_gamma 90.000 _cell_length_a 12.3919 _cell_length_b 10.7917 _cell_length_c 19.9794 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8185 _cod_data_source_file wm4100Isup2.hkl _cod_data_source_block I _shelx_title ' BAT.res in C2/c Z=4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.98 _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 2 0 0 41425.48 24596.79 3164.55 o 4 0 0 256.56 171.79 9.18 o 6 0 0 1266.01 1058.81 21.65 o 8 0 0 403.76 455.13 18.42 o 10 0 0 1921.71 2031.74 39.67 o 12 0 0 206.29 197.95 42.98 o 14 0 0 44.54 31.49 37.37 o 3 1 0 62423.03 59086.72 993.48 o 5 1 0 929.54 873.94 20.22 o 7 1 0 2326.10 2361.92 27.22 o 9 1 0 1777.73 1751.78 25.05 o 11 1 0 307.51 306.63 16.24 o 13 1 0 233.33 269.37 19.14 o 0 2 0 711.05 666.69 19.65 o 2 2 0 2305.88 2205.23 22.02 o 4 2 0 12378.73 13189.62 121.30 o 6 2 0 14907.81 14952.12 133.97 o 8 2 0 22.88 23.00 8.83 o 10 2 0 253.09 262.31 17.95 o 12 2 0 50.18 35.99 15.53 o 14 2 0 2.42 -15.14 21.97 o 1 3 0 124.10 114.01 4.10 o 3 3 0 113.18 171.92 4.92 o 5 3 0 517.56 584.74 13.22 o 7 3 0 1588.88 1491.84 24.46 o 9 3 0 4.38 13.90 9.12 o 11 3 0 653.28 688.22 20.31 o 13 3 0 22.32 43.45 17.90 o 0 4 0 17115.09 17428.43 197.74 o 2 4 0 96.15 90.96 4.30 o 4 4 0 1956.52 2245.11 25.06 o 6 4 0 709.22 734.07 13.76 o 8 4 0 13.08 36.14 7.82 o 10 4 0 995.86 1060.44 21.82 o 12 4 0 77.03 56.10 19.79 o 14 4 0 0.84 34.84 24.57 o 1 5 0 1129.99 1173.48 14.02 o 3 5 0 4822.82 4979.76 42.72 o 5 5 0 1.69 -8.22 8.22 o 7 5 0 522.45 528.75 14.47 o 9 5 0 1673.46 1658.70 24.05 o 11 5 0 72.17 71.05 13.56 o 13 5 0 251.74 321.85 21.39 o 0 6 0 256.22 172.64 10.30 o 2 6 0 2280.29 2433.96 25.15 o 4 6 0 2128.40 2027.76 24.92 o 6 6 0 3614.54 3513.16 42.87 o 8 6 0 0.04 43.80 20.22 o 10 6 0 59.42 70.12 11.55 o 12 6 0 127.51 141.30 24.27 o 1 7 0 84.77 148.46 7.76 o 3 7 0 288.10 244.34 10.94 o 5 7 0 37.47 50.57 11.17 o 7 7 0 1743.75 1783.65 30.41 o 9 7 0 9.94 130.93 22.30 o 11 7 0 60.23 66.02 21.82 o 0 8 0 43.33 42.88 11.15 o 2 8 0 2.06 136.67 10.87 o 4 8 0 0.18 -8.71 8.71 o 6 8 0 540.51 518.79 17.73 o 8 8 0 25.42 55.68 16.09 o 10 8 0 64.17 81.78 21.02 o 1 9 0 10.03 38.75 9.02 o 3 9 0 2551.94 2340.12 26.54 o 5 9 0 380.68 373.96 15.46 o 7 9 0 225.08 227.93 18.27 o 9 9 0 130.25 155.97 20.13 o 0 10 0 7221.59 6700.83 97.01 o 2 10 0 1969.02 1909.25 26.38 o 4 10 0 287.87 303.24 15.86 o 6 10 0 411.92 450.97 23.31 o 8 10 0 17.60 15.56 28.42 o 1 11 0 943.86 915.99 22.36 o 3 11 0 1419.15 1327.26 21.67 o 5 11 0 69.46 114.51 17.30 o 7 11 0 351.79 360.76 25.05 o 0 12 0 160.17 188.74 23.47 o 2 12 0 9.92 12.34 16.57 o 4 12 0 355.99 339.20 26.47 o 6 12 0 416.35 390.30 25.47 o 1 13 0 46.23 38.22 21.86 o -13 1 1 136.30 152.31 17.44 o -11 1 1 133.70 110.95 13.86 o -9 1 1 334.88 318.43 13.49 o -7 1 1 1185.33 1040.02 15.88 o -5 1 1 11731.51 12409.76 118.95 o -3 1 1 2035.74 2058.04 22.82 o 3 1 1 4680.71 5196.92 65.66 o 5 1 1 17975.96 18114.89 165.98 o 7 1 1 514.11 544.81 12.32 o 9 1 1 128.00 142.67 11.15 o 11 1 1 108.73 102.58 14.01 o 13 1 1 20.27 2.37 16.99 o -14 2 1 229.20 265.94 22.68 o -12 2 1 209.60 156.13 16.08 o -10 2 1 4644.81 4494.59 48.57 o -8 2 1 1982.09 2022.63 24.60 o -6 2 1 7.77 -6.02 6.02 o -4 2 1 18411.21 18951.91 179.17 o -2 2 1 38327.07 34717.73 372.90 o 0 2 1 3481.25 3017.18 29.63 o 2 2 1 3770.44 3448.47 30.06 o 4 2 1 162.45 156.38 6.29 o 6 2 1 176.14 220.76 9.00 o 8 2 1 289.47 285.59 11.60 o 10 2 1 270.38 265.65 14.14 o 12 2 1 1.04 -10.93 17.46 o 14 2 1 48.93 -20.97 22.56 o -13 3 1 211.92 209.09 20.19 o -11 3 1 1144.82 1230.10 24.57 o -9 3 1 784.11 758.61 16.21 o -7 3 1 7812.03 7853.20 76.15 o -5 3 1 8239.70 8651.73 81.68 o -3 3 1 3.38 4.32 5.38 o -1 3 1 31564.00 29609.51 267.12 o 1 3 1 17.62 13.46 2.80 o 3 3 1 4119.75 4376.24 38.32 o 5 3 1 3243.12 3148.11 31.79 o 7 3 1 16.72 4.40 7.09 o 9 3 1 7.51 13.89 9.58 o 11 3 1 68.07 78.36 14.68 o 13 3 1 19.00 31.27 19.60 o -14 4 1 265.73 297.10 27.24 o -12 4 1 87.96 74.81 16.02 o -10 4 1 58.37 60.81 14.25 o -8 4 1 4078.60 3947.29 41.15 o -6 4 1 328.64 392.47 10.64 o -4 4 1 12164.47 12740.81 128.43 o -2 4 1 1604.05 1788.94 18.29 o 0 4 1 1490.77 1649.16 21.49 o 2 4 1 7.33 17.62 3.73 o 4 4 1 1838.53 2154.01 21.89 o 6 4 1 514.42 444.25 9.41 o 8 4 1 1244.79 1169.31 18.26 o 10 4 1 27.77 34.73 10.64 o 12 4 1 78.17 62.72 17.71 o -13 5 1 1.12 27.60 15.70 o -11 5 1 116.78 114.46 11.49 o -9 5 1 485.90 477.00 18.73 o -7 5 1 840.68 721.16 21.82 o -5 5 1 254.77 239.90 10.33 o -3 5 1 3001.68 3204.00 33.32 o -1 5 1 1652.01 1818.22 18.44 o 1 5 1 1467.57 1582.43 16.21 o 3 5 1 1713.05 1639.93 16.32 o 5 5 1 1147.26 1220.12 16.77 o 7 5 1 14.38 19.09 6.56 o 9 5 1 49.11 21.20 8.95 o 11 5 1 67.17 40.53 14.00 o 13 5 1 16.94 15.33 24.74 o -12 6 1 55.07 54.93 19.81 o -10 6 1 0.59 15.51 16.68 o -8 6 1 283.80 411.76 23.79 o -6 6 1 441.82 464.25 14.38 o -4 6 1 964.70 1040.00 16.33 o -2 6 1 59.77 81.20 7.24 o 0 6 1 3.71 5.29 4.72 o 2 6 1 618.76 738.76 11.76 o 4 6 1 50.88 39.18 6.17 o 6 6 1 341.49 389.88 14.36 o 8 6 1 2524.63 2576.97 39.79 o 10 6 1 18.66 12.74 11.84 o 12 6 1 30.19 24.39 20.97 o -11 7 1 139.19 202.23 23.26 o -9 7 1 66.14 69.57 16.81 o -7 7 1 1862.22 1983.39 35.00 o -5 7 1 734.94 698.85 15.82 o -3 7 1 511.31 473.18 10.95 o -1 7 1 3043.40 3111.88 31.61 o 1 7 1 1583.21 1664.32 18.85 o 3 7 1 389.81 301.23 8.33 o 5 7 1 138.01 123.27 10.49 o 7 7 1 132.39 251.56 20.85 o 9 7 1 39.65 75.66 23.47 o 11 7 1 238.50 262.71 24.59 o -10 8 1 361.68 372.55 23.04 o -8 8 1 249.16 326.07 18.49 o -6 8 1 1017.24 1060.32 21.59 o -4 8 1 1737.73 1795.63 20.62 o -2 8 1 6271.90 6349.81 61.35 o 0 8 1 768.62 714.25 13.97 o 2 8 1 3398.13 3288.05 34.05 o 4 8 1 7.08 15.68 6.65 o 6 8 1 74.86 97.50 13.16 o 8 8 1 25.26 53.11 16.36 o 10 8 1 13.84 51.34 19.95 o -9 9 1 42.97 71.56 19.32 o -7 9 1 111.34 94.26 17.54 o -5 9 1 206.69 169.91 13.67 o -3 9 1 133.61 183.65 10.89 o -1 9 1 515.69 489.06 14.58 o 1 9 1 942.32 991.24 17.01 o 3 9 1 367.47 373.42 17.14 o 5 9 1 1314.21 1262.26 24.59 o 7 9 1 63.29 77.65 16.46 o 9 9 1 272.97 366.26 23.14 o -8 10 1 74.11 74.04 22.71 o -6 10 1 407.32 346.03 15.09 o -4 10 1 24.61 22.80 11.07 o -2 10 1 48.14 30.01 11.47 o 0 10 1 321.35 496.56 16.51 o 2 10 1 191.59 252.61 13.15 o 4 10 1 488.39 452.66 15.35 o 6 10 1 329.65 298.46 21.13 o 8 10 1 34.65 48.39 19.52 o -7 11 1 263.62 255.32 29.21 o -5 11 1 19.91 34.79 16.38 o -3 11 1 10.50 70.77 12.50 o -1 11 1 17.25 67.65 13.34 o 1 11 1 0.95 -12.37 12.37 o 3 11 1 8.82 32.84 9.66 o 5 11 1 15.15 15.60 16.73 o 7 11 1 62.04 49.37 22.34 o -6 12 1 59.49 116.17 34.11 o -4 12 1 267.39 294.89 21.19 o -2 12 1 113.23 120.72 17.29 o 0 12 1 33.57 57.66 15.37 o 2 12 1 187.24 160.25 19.36 o 4 12 1 21.40 34.50 11.98 o -1 13 1 337.53 350.84 23.47 o 1 13 1 60.57 47.51 24.08 o -14 0 2 88.37 77.54 28.95 o -12 0 2 984.81 977.90 36.33 o -10 0 2 49.01 2.39 15.28 o -8 0 2 4488.94 4504.81 66.11 o -6 0 2 10555.51 10687.60 152.83 o -4 0 2 24.92 68.03 7.80 o -2 0 2 27329.52 21755.39 2114.88 o 2 0 2 26576.75 23619.21 282.06 o 4 0 2 25.20 76.25 7.90 o 6 0 2 2803.72 3299.60 49.59 o 8 0 2 69.75 68.79 13.70 o 10 0 2 1585.98 1501.70 36.79 o 12 0 2 5.33 -5.08 24.26 o 14 0 2 275.86 236.20 39.41 o -13 1 2 3.13 12.08 16.54 o -11 1 2 189.61 171.82 13.83 o -9 1 2 2315.31 2209.68 27.16 o -7 1 2 205.79 233.50 9.44 o -5 1 2 3390.28 3240.48 34.28 o -3 1 2 12166.47 11867.70 112.61 o 1 1 2 6583.46 4101.00 184.22 o 3 1 2 11211.92 11258.00 96.78 o 5 1 2 4820.38 5276.02 48.39 o 7 1 2 116.55 97.26 8.84 o 9 1 2 31.89 30.51 10.57 o 11 1 2 236.44 228.40 16.12 o 13 1 2 190.16 171.36 19.41 o -14 2 2 139.30 120.10 22.44 o -12 2 2 585.65 577.58 21.32 o -10 2 2 354.44 358.27 16.14 o -8 2 2 927.25 1015.29 16.05 o -6 2 2 14.14 -6.02 6.02 o -4 2 2 1691.44 1877.74 24.73 o -2 2 2 2078.41 2010.59 21.00 o 0 2 2 3822.39 3907.43 32.30 o 2 2 2 72.18 48.89 3.33 o 4 2 2 415.22 339.99 7.99 o 6 2 2 7160.49 7507.72 69.95 o 8 2 2 235.48 209.27 10.76 o 10 2 2 7.49 -12.60 12.60 o 12 2 2 16.08 29.60 17.84 o 14 2 2 12.45 5.49 33.78 o -13 3 2 31.80 -0.27 19.14 o -11 3 2 639.09 648.46 20.92 o -9 3 2 198.13 158.97 11.35 o -7 3 2 136.32 182.73 12.33 o -5 3 2 8010.53 8587.59 78.24 o -3 3 2 787.31 753.27 12.95 o -1 3 2 2814.53 2865.40 27.17 o 1 3 2 1372.87 1695.40 15.36 o 3 3 2 359.42 416.54 7.21 o 5 3 2 3091.83 3197.14 31.40 o 7 3 2 414.48 349.81 11.00 o 9 3 2 9.39 18.82 10.05 o 11 3 2 61.33 41.51 15.21 o 13 3 2 8.92 -19.95 19.95 o -14 4 2 95.14 29.28 24.41 o -12 4 2 231.52 317.31 20.01 o -10 4 2 326.46 302.82 14.54 o -8 4 2 558.89 559.10 11.86 o -6 4 2 1290.94 1305.53 18.99 o -4 4 2 1216.12 1334.07 19.64 o -2 4 2 4956.24 5253.81 45.54 o 0 4 2 83.16 50.13 4.05 o 2 4 2 7316.92 7827.18 64.84 o 4 4 2 5613.22 5498.86 48.57 o 6 4 2 1.38 8.54 6.56 o 8 4 2 139.19 164.47 10.33 o 10 4 2 372.13 359.88 16.18 o 12 4 2 97.37 92.32 15.22 o -13 5 2 0.22 9.54 15.73 o -11 5 2 663.19 656.05 17.53 o -9 5 2 3080.39 3073.74 41.18 o -7 5 2 681.78 702.14 20.12 o -5 5 2 816.93 919.02 16.79 o -3 5 2 1318.37 1148.42 33.01 o -1 5 2 4533.34 4633.71 39.84 o 1 5 2 21411.63 20462.47 164.76 o 3 5 2 2828.47 2849.91 25.77 o 5 5 2 325.08 338.71 8.60 o 7 5 2 30.27 38.39 7.17 o 9 5 2 1500.29 1477.25 22.57 o 11 5 2 628.79 659.74 20.12 o 13 5 2 378.90 360.90 28.77 o -12 6 2 507.94 492.64 30.06 o -10 6 2 64.12 77.42 17.72 o -8 6 2 6.94 47.81 14.38 o -6 6 2 521.26 535.94 16.18 o -4 6 2 873.64 963.87 17.06 o -2 6 2 6416.66 6208.86 54.63 o 0 6 2 28.32 3.34 4.76 o 2 6 2 3463.76 3440.18 32.70 o 4 6 2 2268.22 2222.87 21.74 o 6 6 2 184.23 196.44 9.38 o 8 6 2 1997.98 2322.80 49.78 o 10 6 2 134.56 168.11 16.19 o 12 6 2 46.35 62.20 14.92 o -11 7 2 4.63 29.59 22.68 o -9 7 2 12.64 12.26 17.55 o -7 7 2 22.68 57.99 12.82 o -5 7 2 1507.13 1499.88 22.81 o -3 7 2 2161.42 2222.84 23.40 o -1 7 2 707.79 747.98 12.05 o 1 7 2 333.94 323.06 8.60 o 3 7 2 317.83 356.58 9.55 o 5 7 2 403.98 387.69 11.11 o 7 7 2 1106.44 1201.03 31.49 o 9 7 2 3.74 10.74 16.70 o 11 7 2 302.51 281.42 25.86 o -10 8 2 1.64 17.33 25.66 o -8 8 2 410.88 378.45 19.17 o -6 8 2 18.43 89.06 17.05 o -4 8 2 89.02 108.41 7.04 o -2 8 2 107.70 138.45 9.40 o 0 8 2 1.90 -1.03 7.65 o 2 8 2 234.32 200.15 9.11 o 4 8 2 21.20 36.74 6.25 o 6 8 2 661.79 662.30 19.85 o 8 8 2 342.45 352.09 19.38 o 10 8 2 175.43 179.95 21.86 o -9 9 2 244.52 271.71 21.05 o -7 9 2 179.73 154.25 17.63 o -5 9 2 141.43 86.20 10.64 o -3 9 2 825.34 845.43 14.75 o -1 9 2 361.96 337.20 12.19 o 1 9 2 121.09 138.33 9.98 o 3 9 2 383.44 361.69 11.39 o 5 9 2 1346.51 1191.98 28.12 o 7 9 2 10.64 34.17 15.56 o 9 9 2 67.27 102.81 20.73 o -8 10 2 523.83 542.99 24.94 o -6 10 2 735.63 704.40 18.93 o -4 10 2 324.85 290.13 14.93 o -2 10 2 108.84 136.11 12.56 o 0 10 2 718.13 789.49 23.30 o 2 10 2 379.37 340.77 13.24 o 4 10 2 2.74 7.64 11.57 o 6 10 2 0.39 13.35 17.53 o 8 10 2 240.32 282.28 21.18 o -7 11 2 18.18 1.05 14.63 o -5 11 2 730.47 753.09 24.40 o -3 11 2 615.63 600.43 17.72 o -1 11 2 428.73 403.16 17.85 o 1 11 2 13.91 5.03 12.28 o 3 11 2 72.30 87.73 10.33 o 5 11 2 199.98 201.46 16.88 o 7 11 2 243.91 271.68 24.88 o -6 12 2 259.21 231.79 31.24 o -4 12 2 6.39 20.63 13.84 o -2 12 2 95.90 122.04 16.40 o 0 12 2 85.10 78.81 16.79 o 2 12 2 161.33 187.67 18.27 o 4 12 2 346.77 361.32 17.46 o -1 13 2 23.53 128.32 32.32 o 1 13 2 182.47 166.80 23.58 o -15 1 3 3.26 83.53 87.27 o -13 1 3 208.73 223.65 18.69 o -11 1 3 100.19 82.42 13.07 o -9 1 3 25.27 14.76 9.26 o -7 1 3 515.66 422.27 11.57 o -5 1 3 953.68 1004.99 15.02 o -3 1 3 15661.09 15123.61 148.72 o -1 1 3 17617.71 14002.02 570.27 o 1 1 3 14720.34 13999.09 118.76 o 3 1 3 8884.82 9882.31 85.60 o 5 1 3 1085.72 1211.41 15.45 o 7 1 3 1799.98 1709.33 21.75 o 9 1 3 2824.56 2865.34 34.89 o 11 1 3 4.26 5.34 15.25 o 13 1 3 72.25 114.51 20.56 o -14 2 3 171.08 228.22 23.20 o -12 2 3 26.77 2.89 16.63 o -10 2 3 2337.76 2264.17 30.13 o -8 2 3 40.75 14.69 8.51 o -6 2 3 2204.94 1988.62 23.77 o -4 2 3 21898.44 20920.38 205.77 o -2 2 3 107.67 96.62 5.75 o 0 2 3 2935.23 2647.65 23.53 o 2 2 3 836.87 810.52 9.17 o 4 2 3 7329.75 7484.42 66.32 o 6 2 3 3809.60 3789.31 38.36 o 8 2 3 5.49 23.19 9.62 o 10 2 3 2759.77 2639.65 35.86 o 12 2 3 565.06 515.88 21.86 o 14 2 3 7.06 40.74 40.60 o -13 3 3 527.71 553.50 21.46 o -11 3 3 603.76 610.08 18.51 o -9 3 3 324.73 274.59 11.27 o -7 3 3 5295.38 5337.33 55.66 o -5 3 3 561.30 442.19 9.94 o -3 3 3 151.06 280.74 6.07 o -1 3 3 2350.89 2360.94 21.58 o 1 3 3 1417.64 1405.13 13.93 o 3 3 3 8867.34 8426.21 67.57 o 5 3 3 307.28 301.85 11.06 o 7 3 3 7855.64 8099.96 76.32 o 9 3 3 2576.81 2504.17 31.97 o 11 3 3 7.74 -14.67 14.67 o 13 3 3 269.95 245.44 22.07 o -14 4 3 199.55 236.09 27.23 o -12 4 3 73.85 89.59 17.00 o -10 4 3 25.62 -10.05 10.05 o -8 4 3 221.63 235.74 9.69 o -6 4 3 405.22 310.27 9.26 o -4 4 3 4002.80 3851.92 45.01 o -2 4 3 1750.74 1775.20 18.81 o 0 4 3 4731.24 4435.76 36.78 o 2 4 3 8751.00 8781.80 68.59 o 4 4 3 1503.52 1630.17 18.88 o 6 4 3 5884.00 6115.28 56.76 o 8 4 3 362.39 366.79 12.70 o 10 4 3 15.40 38.41 12.29 o 12 4 3 36.50 14.09 15.83 o -13 5 3 6.14 -12.82 17.40 o -11 5 3 0.20 -2.15 9.56 o -9 5 3 64.26 81.08 12.29 o -7 5 3 239.53 227.33 14.49 o -5 5 3 706.61 743.94 15.43 o -3 5 3 0.36 13.16 4.51 o -1 5 3 116.00 158.82 6.49 o 1 5 3 521.62 673.65 14.75 o 3 5 3 4758.19 5223.11 48.09 o 5 5 3 190.43 221.56 13.94 o 7 5 3 11.67 48.29 8.36 o 9 5 3 5.27 23.19 12.52 o 11 5 3 0.32 9.95 17.13 o 13 5 3 128.24 130.80 25.42 o -12 6 3 13.71 9.84 37.65 o -10 6 3 1.81 -14.77 16.71 o -8 6 3 458.90 482.44 17.72 o -6 6 3 109.03 112.85 11.45 o -4 6 3 1630.71 1669.30 24.15 o -2 6 3 2450.48 2577.70 26.15 o 0 6 3 223.00 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