#------------------------------------------------------------------------------ #$Date: 2019-05-18 08:19:00 +0300 (Sat, 18 May 2019) $ #$Revision: 215300 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021631.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_2021631 _cell_angle_alpha 90.000 _cell_angle_beta 123.161 _cell_angle_gamma 90.000 _cell_length_a 12.9010 _cell_length_b 20.0554 _cell_length_c 8.7001 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8362 _cod_data_source_file ov3128Isup2.hkl _cod_data_source_block I _shelx_title ' 257Bcg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.27 _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' 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 10 0 -10 372.58 300.72 34.11 o 9 1 -10 92.53 83.67 12.63 o 11 1 -10 54.36 47.81 10.43 o 10 2 -10 100.10 64.45 13.36 o 9 3 -10 1.45 2.27 8.02 o 11 3 -10 2.86 4.25 8.22 o 10 4 -10 84.41 66.29 12.03 o 1 1 -9 112.06 94.76 32.91 o 3 1 -9 155.54 105.01 44.55 o 5 1 -9 3.53 41.95 35.71 o 7 1 -9 206.94 195.93 20.47 o 9 1 -9 134.51 117.88 15.54 o 11 1 -9 153.09 163.12 16.47 o 13 1 -9 123.53 129.73 14.04 o 2 2 -9 92.06 93.03 26.66 o 4 2 -9 77.84 44.00 52.75 o 6 2 -9 57.68 42.48 10.82 o 8 2 -9 348.25 305.06 26.25 o 10 2 -9 70.43 83.37 14.17 o 12 2 -9 125.35 117.66 14.59 o 3 3 -9 40.55 2.33 21.55 o 5 3 -9 78.26 38.15 17.23 o 7 3 -9 79.06 72.75 12.77 o 9 3 -9 6.08 4.68 8.88 o 11 3 -9 5.91 4.15 8.42 o 13 3 -9 69.31 57.77 12.40 o 2 4 -9 22.67 10.77 27.78 o 4 4 -9 66.49 20.42 16.75 o 6 4 -9 28.46 -8.50 20.98 o 8 4 -9 62.74 67.56 15.35 o 10 4 -9 168.73 164.08 22.72 o 12 4 -9 152.36 126.28 21.85 o 3 5 -9 40.71 10.77 15.88 o 7 5 -9 120.40 111.46 14.10 o 9 5 -9 212.07 206.79 16.35 o 11 5 -9 546.70 520.09 37.02 o 13 5 -9 80.95 69.94 32.33 o 2 6 -9 58.99 60.12 22.12 o 4 6 -9 29.23 3.20 14.74 o 6 6 -9 41.69 80.52 18.71 o 8 6 -9 139.35 148.65 14.94 o 10 6 -9 31.86 49.13 11.68 o 12 6 -9 182.16 149.59 22.41 o 3 7 -9 5.45 -1.86 11.42 o 5 7 -9 248.62 214.07 29.53 o 7 7 -9 16.34 7.37 13.61 o 9 7 -9 88.70 92.66 20.99 o 11 7 -9 3.00 -7.68 7.68 o 4 8 -9 6.37 7.34 11.59 o 6 8 -9 258.06 260.09 30.67 o 8 8 -9 537.91 504.64 58.60 o 10 8 -9 80.75 44.73 11.75 o 12 8 -9 185.88 153.29 22.14 o 5 9 -9 124.80 82.27 20.43 o 7 9 -9 133.85 133.91 23.26 o 9 9 -9 110.01 153.74 40.85 o 11 9 -9 12.12 7.37 11.91 o 4 10 -9 107.64 74.25 13.90 o 6 10 -9 88.28 105.51 18.15 o 8 10 -9 199.53 223.67 28.39 o 10 10 -9 8.50 3.97 11.91 o 5 11 -9 27.76 15.31 11.91 o 7 11 -9 100.17 78.29 17.59 o 9 11 -9 138.55 71.51 18.16 o 0 0 -8 800.82 675.30 83.20 o 2 0 -8 167.29 158.89 41.99 o 4 0 -8 252.10 270.81 39.74 o 6 0 -8 178.69 171.95 27.24 o 8 0 -8 423.48 393.84 53.42 o 10 0 -8 780.15 784.25 83.15 o 12 0 -8 32.23 62.94 20.41 o 14 0 -8 24.86 40.82 19.28 o -1 1 -8 207.07 227.07 49.96 o 1 1 -8 118.06 124.24 38.01 o 3 1 -8 196.93 145.81 22.55 o 5 1 -8 93.10 87.37 12.76 o 7 1 -8 275.28 269.85 24.49 o 9 1 -8 237.40 222.31 22.71 o 11 1 -8 262.81 264.07 25.27 o 13 1 -8 227.49 217.84 19.96 o 0 2 -8 69.55 58.04 20.77 o 2 2 -8 150.80 120.34 18.64 o 4 2 -8 148.43 156.71 18.09 o 6 2 -8 343.84 330.79 23.74 o 8 2 -8 454.61 476.54 29.09 o 10 2 -8 105.68 124.84 13.09 o 12 2 -8 19.55 19.48 7.89 o 14 2 -8 494.76 254.32 30.15 o -1 3 -8 32.73 25.88 32.04 o 1 3 -8 153.64 133.27 17.33 o 3 3 -8 68.66 28.46 15.49 o 5 3 -8 116.36 108.59 13.69 o 7 3 -8 63.33 79.17 13.42 o 9 3 -8 152.85 159.98 15.89 o 11 3 -8 375.37 359.82 24.71 o 13 3 -8 308.09 318.33 21.82 o 0 4 -8 145.98 90.22 26.67 o 2 4 -8 555.52 503.97 60.29 o 4 4 -8 518.75 506.66 54.59 o 6 4 -8 151.46 149.52 16.18 o 8 4 -8 9.74 10.88 8.40 o 10 4 -8 190.92 203.01 17.14 o 12 4 -8 381.61 432.83 27.86 o 14 4 -8 42.93 49.92 10.69 o -1 5 -8 195.31 126.61 35.77 o 1 5 -8 163.35 152.88 29.79 o 3 5 -8 353.65 340.29 40.34 o 5 5 -8 280.92 246.86 19.23 o 7 5 -8 232.35 236.10 18.57 o 9 5 -8 372.44 401.72 25.56 o 11 5 -8 335.89 358.18 23.35 o 13 5 -8 103.96 131.13 30.35 o 0 6 -8 17.76 21.54 22.11 o 2 6 -8 93.47 73.05 22.02 o 4 6 -8 295.05 222.05 34.07 o 6 6 -8 370.82 378.39 23.23 o 8 6 -8 357.09 377.34 24.88 o 10 6 -8 115.55 112.76 12.24 o 12 6 -8 205.88 228.19 15.72 o 14 6 -8 13.99 13.77 7.97 o 1 7 -8 183.03 200.06 21.24 o 3 7 -8 206.38 196.39 31.22 o 5 7 -8 138.73 149.78 23.83 o 7 7 -8 21.71 20.37 8.57 o 9 7 -8 68.46 77.04 11.16 o 11 7 -8 103.63 102.13 11.77 o 13 7 -8 4.87 9.92 8.89 o 0 8 -8 49.39 60.11 23.82 o 2 8 -8 198.58 126.75 23.56 o 4 8 -8 152.47 165.12 30.64 o 6 8 -8 622.27 570.62 38.52 o 8 8 -8 378.47 392.43 26.29 o 10 8 -8 324.35 323.39 23.12 o 12 8 -8 53.85 33.21 10.51 o 1 9 -8 185.71 195.83 49.95 o 3 9 -8 133.75 114.04 20.99 o 5 9 -8 117.93 144.09 28.36 o 7 9 -8 1083.49 966.37 145.80 o 9 9 -8 202.90 199.49 43.71 o 11 9 -8 81.24 49.33 18.98 o 13 9 -8 7.97 11.91 11.34 o 2 10 -8 31.36 19.89 11.42 o 4 10 -8 16.41 37.42 16.44 o 6 10 -8 38.66 37.42 19.28 o 8 10 -8 34.95 -1.13 19.85 o 10 10 -8 80.90 111.17 23.82 o 12 10 -8 50.98 52.74 14.74 o 1 11 -8 6.17 13.09 11.38 o 3 11 -8 5.14 5.10 13.04 o 5 11 -8 283.85 316.33 39.19 o 7 11 -8 0.20 -11.90 18.14 o 9 11 -8 251.29 284.48 31.23 o 11 11 -8 158.32 144.72 31.78 o 2 12 -8 17.92 20.65 16.16 o 4 12 -8 97.36 97.00 19.29 o 6 12 -8 127.21 131.63 20.99 o 8 12 -8 85.73 86.22 23.26 o 3 13 -8 37.40 23.00 19.00 o 5 13 -8 312.67 356.78 35.79 o 7 13 -8 0.69 19.84 13.04 o 9 13 -8 591.10 484.48 55.22 o 6 14 -8 109.79 124.25 20.42 o 8 14 -8 18.90 11.91 16.44 o 5 15 -8 21.14 8.50 11.91 o 7 15 -8 8.57 1.13 11.91 o -3 1 -7 124.48 118.50 51.35 o -1 1 -7 509.37 574.90 69.94 o 1 1 -7 258.71 235.44 30.87 o 3 1 -7 425.58 441.79 29.97 o 5 1 -7 458.60 460.49 28.10 o 7 1 -7 301.49 300.06 17.89 o 9 1 -7 332.62 359.21 24.24 o 11 1 -7 385.53 428.79 20.73 o 13 1 -7 406.25 446.14 26.11 o 15 1 -7 12.67 12.89 7.01 o -2 2 -7 6.03 14.38 16.74 o 0 2 -7 904.77 796.45 105.24 o 2 2 -7 410.74 409.16 39.95 o 4 2 -7 86.53 108.60 15.44 o 6 2 -7 110.87 113.18 11.72 o 8 2 -7 610.48 605.89 31.69 o 10 2 -7 1696.51 1693.70 123.90 o 12 2 -7 530.59 558.48 25.08 o 14 2 -7 258.51 296.89 25.09 o -3 3 -7 11.07 35.44 19.37 o -1 3 -7 150.85 120.56 27.08 o 1 3 -7 84.08 65.01 20.33 o 3 3 -7 24.67 25.04 11.62 o 5 3 -7 529.65 555.07 35.02 o 7 3 -7 165.00 195.82 13.43 o 9 3 -7 571.78 578.09 29.70 o 11 3 -7 376.44 386.39 19.12 o 13 3 -7 120.91 147.14 12.23 o -2 4 -7 96.43 91.20 27.39 o 0 4 -7 338.86 350.61 27.52 o 2 4 -7 497.06 475.88 54.01 o 4 4 -7 112.17 72.73 13.38 o 6 4 -7 86.12 90.12 10.64 o 8 4 -7 134.89 139.06 12.34 o 10 4 -7 182.43 185.75 12.40 o 12 4 -7 819.00 823.80 41.57 o 14 4 -7 97.62 91.27 28.00 o -3 5 -7 83.95 90.72 20.67 o -1 5 -7 124.25 128.00 20.44 o 3 5 -7 2405.77 2487.38 242.64 o 5 5 -7 479.66 523.85 27.15 o 7 5 -7 130.43 139.07 13.62 o 9 5 -7 462.34 443.03 26.57 o 11 5 -7 727.31 778.77 39.14 o 13 5 -7 15.98 16.11 9.56 o -2 6 -7 52.54 65.34 23.25 o 0 6 -7 22.37 30.49 13.21 o 2 6 -7 182.69 221.32 36.32 o 4 6 -7 660.06 621.02 39.97 o 6 6 -7 105.91 97.19 14.00 o 8 6 -7 973.51 996.93 44.33 o 10 6 -7 732.05 773.80 34.21 o 12 6 -7 68.94 72.43 9.68 o 14 6 -7 55.83 38.92 7.94 o -1 7 -7 19.95 26.79 22.11 o 1 7 -7 100.55 68.07 22.69 o 3 7 -7 46.97 69.18 22.11 o 5 7 -7 742.13 696.05 46.93 o 7 7 -7 169.28 140.61 15.29 o 9 7 -7 830.19 891.96 41.03 o 11 7 -7 57.09 48.33 9.31 o 13 7 -7 22.76 16.25 6.79 o 0 8 -7 251.15 249.76 25.10 o 4 8 -7 5.30 7.94 22.11 o 6 8 -7 75.39 74.03 16.68 o 8 8 -7 1476.21 1581.83 75.41 o 10 8 -7 324.85 338.28 18.78 o 12 8 -7 33.17 44.74 10.14 o 14 8 -7 45.47 49.35 11.56 o -1 9 -7 75.68 35.96 30.63 o 1 9 -7 261.72 222.57 36.34 o 3 9 -7 168.62 131.08 29.51 o 5 9 -7 616.99 603.69 39.40 o 7 9 -7 587.52 528.83 35.56 o 9 9 -7 214.78 214.65 23.83 o 11 9 -7 170.04 176.74 20.30 o 13 9 -7 18.01 1.57 9.31 o -2 10 -7 146.38 115.21 32.92 o 0 10 -7 1.10 0.61 12.43 o 2 10 -7 340.63 379.46 46.01 o 4 10 -7 213.74 213.99 35.19 o 6 10 -7 373.78 339.48 34.30 o 8 10 -7 115.71 115.98 13.18 o 10 10 -7 25.76 23.40 9.14 o 12 10 -7 43.66 47.21 17.81 o -1 11 -7 121.87 124.83 34.04 o 1 11 -7 147.22 130.50 28.37 o 3 11 -7 62.02 82.80 25.52 o 5 11 -7 60.53 57.05 18.11 o 7 11 -7 1509.23 1433.71 219.94 o 9 11 -7 86.34 91.48 17.02 o 11 11 -7 199.17 176.83 25.49 o 13 11 -7 12.62 19.11 10.17 o 0 12 -7 201.37 149.30 23.84 o 2 12 -7 92.12 69.22 37.72 o 4 12 -7 33.56 41.96 17.01 o 6 12 -7 343.09 379.47 40.33 o 8 12 -7 419.27 478.54 48.31 o 10 12 -7 29.52 16.69 9.53 o 12 12 -7 28.24 11.17 10.33 o 1 13 -7 58.17 40.73 15.10 o 3 13 -7 29.48 24.38 19.84 o 5 13 -7 396.79 398.36 46.60 o 7 13 -7 319.28 301.61 38.62 o 9 13 -7 63.87 83.24 14.74 o 11 13 -7 40.61 -20.41 20.41 o 0 14 -7 81.73 89.06 25.53 o 2 14 -7 95.64 72.41 29.50 o 4 14 -7 253.13 194.19 36.91 o 6 14 -7 43.80 43.66 17.58 o 8 14 -7 211.51 233.88 32.92 o 10 14 -7 8.16 5.10 22.68 o 1 15 -7 64.27 59.33 16.96 o 3 15 -7 61.32 28.92 14.75 o 5 15 -7 39.15 39.69 16.44 o 7 15 -7 44.35 28.92 18.15 o 9 15 -7 221.18 187.93 31.23 o 2 16 -7 4.80 24.81 16.55 o 4 16 -7 98.25 115.72 20.42 o 6 16 -7 245.50 293.01 41.45 o 8 16 -7 110.05 139.00 20.99 o 3 17 -7 5.42 10.77 20.98 o 5 17 -7 136.60 95.34 24.97 o 7 17 -7 33.50 18.14 13.61 o -4 0 -6 56.19 -11.91 26.65 o -2 0 -6 1406.50 1389.04 142.33 o 0 0 -6 342.09 340.36 35.75 o 2 0 -6 2037.57 2037.71 142.10 o 4 0 -6 71.14 71.90 18.25 o 6 0 -6 518.05 548.79 36.40 o 8 0 -6 120.49 124.76 11.97 o 10 0 -6 1302.51 1443.83 64.47 o 12 0 -6 687.53 715.49 41.34 o 14 0 -6 253.46 280.10 22.47 o -5 1 -6 36.78 37.27 17.29 o -3 1 -6 65.45 84.63 18.85 o -1 1 -6 1662.44 1650.35 96.71 o 1 1 -6 704.95 674.31 43.49 o 3 1 -6 282.48 289.73 19.33 o 5 1 -6 284.39 318.30 16.76 o 7 1 -6 93.28 94.03 7.97 o 9 1 -6 1551.06 1603.92 53.16 o 11 1 -6 133.96 144.86 10.29 o 13 1 -6 328.26 344.71 18.99 o 15 1 -6 5.50 2.63 7.00 o -4 2 -6 41.06 67.94 17.01 o -2 2 -6 60.84 52.82 24.85 o 0 2 -6 3421.86 3447.27 163.05 o 2 2 -6 506.70 481.76 25.33 o 4 2 -6 95.86 111.19 9.11 o 6 2 -6 474.95 479.14 19.55 o 8 2 -6 1788.61 1850.89 65.92 o 10 2 -6 691.95 730.11 27.18 o 12 2 -6 42.47 57.89 10.16 o 14 2 -6 4.39 -6.29 6.30 o -5 3 -6 15.90 17.10 13.61 o -3 3 -6 532.33 427.01 45.63 o -1 3 -6 165.22 175.73 23.88 o 1 3 -6 1392.81 1346.44 100.84 o 3 3 -6 95.78 90.53 11.63 o 5 3 -6 131.81 151.50 12.42 o 7 3 -6 677.69 719.16 28.45 o 9 3 -6 2.10 6.60 5.72 o 11 3 -6 322.03 296.33 23.10 o 13 3 -6 51.71 34.71 7.14 o 15 3 -6 56.57 49.44 8.10 o -4 4 -6 439.01 492.36 43.60 o -2 4 -6 287.44 287.97 24.89 o 0 4 -6 552.55 522.03 44.66 o 2 4 -6 93.40 86.92 12.18 o 4 4 -6 274.16 247.02 15.79 o 6 4 -6 357.64 378.94 17.32 o 8 4 -6 1255.69 1277.96 48.32 o 10 4 -6 86.10 89.02 9.42 o 12 4 -6 74.48 97.55 10.06 o 14 4 -6 256.52 278.60 15.17 o -5 5 -6 116.47 77.63 21.84 o -3 5 -6 121.58 125.00 23.58 o -1 5 -6 98.30 104.23 22.35 o 1 5 -6 831.98 805.93 66.66 o 3 5 -6 585.62 598.64 30.20 o 5 5 -6 59.35 73.78 9.14 o 7 5 -6 1149.67 1144.94 45.18 o 9 5 -6 2217.55 2402.35 83.65 o 11 5 -6 573.35 594.65 24.03 o 13 5 -6 257.93 275.37 14.93 o 15 5 -6 226.09 160.16 24.99 o -4 6 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13 -6 113.89 128.92 24.50 o -2 14 -6 130.31 86.44 22.43 o 0 14 -6 380.68 319.52 24.43 o 2 14 -6 83.57 92.13 24.67 o 4 14 -6 411.83 428.11 105.42 o 6 14 -6 4.33 14.62 10.90 o 8 14 -6 168.33 146.76 20.41 o 10 14 -6 103.79 116.48 13.80 o 12 14 -6 48.94 49.27 10.80 o -1 15 -6 100.54 109.16 22.75 o 1 15 -6 93.90 66.37 18.72 o 3 15 -6 715.78 720.84 68.90 o 5 15 -6 38.03 19.85 18.71 o 7 15 -6 185.18 199.54 17.96 o 9 15 -6 23.32 39.98 10.44 o 11 15 -6 88.94 82.44 12.19 o 0 16 -6 310.13 230.95 19.74 o 2 16 -6 351.52 293.18 39.20 o 4 16 -6 0.28 1.70 13.61 o 6 16 -6 4.27 -5.10 12.47 o 8 16 -6 327.25 312.67 22.49 o 10 16 -6 42.35 57.87 15.10 o 1 17 -6 131.60 133.19 17.86 o 3 17 -6 72.84 47.64 19.85 o 5 17 -6 75.07 73.73 24.96 o 7 17 -6 104.14 82.82 21.56 o 9 17 -6 191.36 205.50 27.25 o 2 18 -6 18.40 3.97 24.38 o 4 18 -6 80.94 74.87 20.42 o 6 18 -6 24.74 5.67 15.31 o 8 18 -6 197.42 149.31 24.41 o -7 1 -5 141.82 118.61 24.40 o -5 1 -5 69.82 47.03 23.25 o -3 1 -5 3103.89 3029.05 204.93 o -1 1 -5 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