#------------------------------------------------------------------------------ #$Date: 2016-05-14 04:10:50 +0300 (Sat, 14 May 2016) $ #$Revision: 182939 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/74/2107492.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_2107492 _cell_angle_alpha 90.000 _cell_angle_beta 113.843 _cell_angle_gamma 90.000 _cell_length_a 12.2625 _cell_length_b 14.1634 _cell_length_c 15.4250 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ao5010shelxsup2.hkl _cod_data_source_block shelx _shelx_title ' flor1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.90 _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 37.33 10.57 13.22 o 3 0 0 5077.44 5238.91 165.91 o 4 0 0 901.43 1158.92 45.62 o 5 0 0 4456.41 4476.40 117.72 o 6 0 0 55.63 50.22 21.15 o 7 0 0 481.42 582.08 32.28 o 8 0 0 58.82 50.22 26.17 o 9 0 0 45.24 39.38 23.79 o 10 0 0 15.87 2.64 26.69 o 11 0 0 42.29 55.50 29.07 o 12 0 0 7.83 26.43 31.71 o 13 0 0 0.64 18.76 34.62 o 2 1 0 3203.67 2615.50 120.18 o 3 1 0 121.79 281.46 19.80 o 4 1 0 783.27 879.87 22.57 o 5 1 0 139.62 152.86 12.93 o 6 1 0 277.90 254.38 54.75 o 7 1 0 180.52 250.77 18.51 o 8 1 0 19.33 30.26 27.62 o 9 1 0 14.96 30.52 18.87 o 10 1 0 118.22 40.67 23.92 o 11 1 0 0.56 17.08 37.13 o 12 1 0 66.55 23.95 30.39 o 13 1 0 1.85 -22.55 26.73 o 0 2 0 15159.04 10481.61 958.00 o 1 2 0 381.04 397.21 26.78 o 2 2 0 205.28 412.82 37.58 o 3 2 0 1589.40 1595.76 53.93 o 4 2 0 375.53 478.86 20.25 o 5 2 0 157.20 137.17 15.31 o 6 2 0 323.95 378.28 18.75 o 7 2 0 352.88 444.50 29.89 o 8 2 0 63.27 44.67 19.16 o 9 2 0 49.59 79.81 27.88 o 10 2 0 167.46 195.62 27.36 o 11 2 0 17.41 13.24 19.22 o 12 2 0 32.58 46.53 21.43 o 13 2 0 2.47 -14.03 25.36 o 1 3 0 362.43 320.78 40.53 o 2 3 0 111.25 223.98 63.60 o 3 3 0 40.08 44.07 18.50 o 4 3 0 73.77 -23.79 22.05 o 5 3 0 271.53 316.63 18.62 o 6 3 0 448.03 418.71 70.38 o 7 3 0 31.58 61.75 18.45 o 8 3 0 174.71 187.82 32.91 o 9 3 0 0.19 55.46 40.83 o 10 3 0 8.44 6.10 34.36 o 11 3 0 256.88 279.23 59.35 o 12 3 0 3.13 -13.10 24.05 o 13 3 0 10.85 3.43 21.01 o 0 4 0 127.36 228.79 65.98 o 1 4 0 5172.55 5104.48 101.65 o 2 4 0 8.36 122.34 30.66 o 3 4 0 100.65 150.02 18.18 o 4 4 0 480.34 433.62 18.12 o 5 4 0 592.60 607.95 49.37 o 6 4 0 433.09 420.33 52.12 o 7 4 0 120.61 131.94 19.76 o 8 4 0 22.64 33.22 26.43 o 9 4 0 302.75 228.17 47.60 o 10 4 0 0.01 29.86 32.90 o 11 4 0 36.46 57.54 24.98 o 12 4 0 1.81 -1.20 25.78 o 1 5 0 1405.16 1395.91 43.40 o 2 5 0 802.19 725.16 39.29 o 3 5 0 1.34 -59.07 39.38 o 4 5 0 124.68 94.97 21.28 o 5 5 0 307.00 209.91 17.17 o 6 5 0 52.70 75.70 17.33 o 7 5 0 158.63 218.22 50.76 o 8 5 0 38.97 45.12 30.26 o 9 5 0 9.50 26.54 34.22 o 10 5 0 4.39 4.09 17.12 o 11 5 0 90.07 89.77 19.12 o 12 5 0 25.71 38.24 25.35 o 0 6 0 245.44 9.95 76.57 o 1 6 0 7564.20 7612.69 186.46 o 2 6 0 1033.68 940.08 30.35 o 3 6 0 3105.03 2706.73 51.49 o 4 6 0 242.45 187.57 20.44 o 5 6 0 31.11 6.87 14.58 o 6 6 0 699.80 636.98 24.72 o 7 6 0 128.89 141.62 19.85 o 8 6 0 9.02 14.70 34.36 o 9 6 0 2.93 8.38 35.68 o 10 6 0 3.38 -12.09 20.38 o 11 6 0 4.08 24.58 76.91 o 12 6 0 7.09 41.12 104.52 o 1 7 0 1667.08 1759.86 39.71 o 2 7 0 21.54 34.48 17.05 o 3 7 0 389.87 306.16 20.70 o 4 7 0 90.02 81.17 26.79 o 5 7 0 38.98 54.42 46.25 o 6 7 0 0.07 25.19 34.22 o 7 7 0 69.11 25.92 17.99 o 8 7 0 41.52 -10.32 63.30 o 9 7 0 184.97 190.71 20.52 o 10 7 0 37.96 39.93 21.02 o 11 7 0 0.87 -0.48 25.81 o 12 7 0 12.12 -15.87 25.97 o 0 8 0 485.92 370.17 42.21 o 1 8 0 241.15 152.52 35.83 o 2 8 0 1006.02 1049.75 41.60 o 3 8 0 219.68 179.97 20.13 o 4 8 0 675.71 845.25 55.85 o 5 8 0 175.02 250.34 27.97 o 6 8 0 23.97 15.30 40.83 o 7 8 0 179.92 135.43 20.99 o 8 8 0 102.38 105.32 64.89 o 9 8 0 17.24 18.78 17.96 o 10 8 0 30.83 62.67 42.42 o 11 8 0 0.01 -8.06 56.56 o 1 9 0 380.49 390.93 26.28 o 2 9 0 169.57 214.35 23.05 o 3 9 0 0.89 12.25 12.23 o 4 9 0 8.34 6.82 19.82 o 5 9 0 21.07 10.94 30.40 o 6 9 0 332.69 385.28 68.89 o 7 9 0 176.38 128.96 102.04 o 8 9 0 65.14 95.89 41.10 o 9 9 0 1.37 37.77 218.16 o 10 9 0 17.35 -35.42 114.83 o 11 9 0 14.02 14.11 15.80 o 0 10 0 96.65 81.28 50.54 o 1 10 0 513.38 541.50 31.99 o 2 10 0 696.83 747.20 32.78 o 3 10 0 19.36 22.00 21.01 o 4 10 0 52.34 34.75 23.79 o 5 10 0 47.49 94.03 23.10 o 6 10 0 74.58 32.07 63.30 o 7 10 0 0.61 -16.91 48.76 o 8 10 0 8.24 71.10 75.19 o 9 10 0 4.38 -25.70 40.58 o 10 10 0 0.56 19.10 120.11 o 1 11 0 156.10 178.41 34.76 o 2 11 0 19.22 34.99 18.95 o 3 11 0 188.78 206.07 27.49 o 4 11 0 50.56 35.05 14.66 o 5 11 0 191.93 191.73 25.97 o 6 11 0 12.56 42.34 39.64 o 7 11 0 14.92 4.48 24.51 o 8 11 0 10.21 28.41 76.64 o 9 11 0 14.58 33.50 36.67 o 10 11 0 11.08 127.99 321.10 o 0 12 0 6.00 31.56 49.45 o 1 12 0 17.28 -22.77 34.65 o 2 12 0 22.10 32.67 23.22 o 3 12 0 540.50 589.65 40.87 o 4 12 0 57.91 50.85 15.72 o 5 12 0 305.55 370.10 71.26 o 6 12 0 84.22 132.50 34.49 o 7 12 0 61.97 86.42 36.68 o 8 12 0 61.88 100.09 138.49 o 9 12 0 3.85 -10.57 42.02 o 1 13 0 57.94 85.60 68.59 o 2 13 0 137.92 133.84 26.00 o 3 13 0 65.18 62.64 20.01 o 4 13 0 1.15 -22.44 22.33 o 5 13 0 369.72 306.14 128.12 o 6 13 0 35.41 59.20 39.91 o 7 13 0 39.80 1.99 40.32 o 8 13 0 17.71 79.02 42.02 o 0 14 0 69.50 82.10 52.64 o 1 14 0 56.16 33.20 81.80 o 2 14 0 37.37 63.50 35.55 o 3 14 0 0.60 18.95 22.92 o 4 14 0 53.66 76.41 15.57 o 5 14 0 33.88 -1.15 36.25 o 6 14 0 34.39 -0.94 23.16 o 7 14 0 40.05 -40.56 48.88 o 1 15 0 24.32 -2.34 36.63 o 2 15 0 1.57 7.73 38.87 o 3 15 0 0.84 -1.37 26.43 o 4 15 0 2.11 -11.98 16.47 o 5 15 0 2.58 -17.41 51.53 o 6 15 0 52.70 3.37 43.39 o 0 16 0 1.83 58.65 120.38 o 1 16 0 18.27 28.57 46.35 o 2 16 0 6.74 8.81 42.57 o 3 16 0 7.27 -43.79 31.58 o 4 16 0 1.60 25.02 34.94 o -13 1 1 9.03 -21.52 23.28 o -12 1 1 8.52 11.23 20.60 o -11 1 1 0.13 -4.08 38.32 o -10 1 1 17.53 -9.90 17.18 o -9 1 1 49.90 66.38 23.79 o -8 1 1 3.40 -0.63 15.61 o -7 1 1 40.27 3.49 30.53 o -6 1 1 1766.77 1880.36 40.72 o -5 1 1 3532.75 2843.03 58.07 o -4 1 1 812.17 725.44 19.60 o -3 1 1 14294.59 15042.60 309.31 o -2 1 1 4696.08 3428.67 141.00 o 2 1 1 6518.87 6249.63 172.37 o 3 1 1 45.86 124.51 17.76 o 4 1 1 836.43 781.93 30.09 o 5 1 1 0.87 57.58 59.20 o 6 1 1 390.23 365.27 24.47 o 7 1 1 723.54 808.10 30.86 o 8 1 1 347.86 388.57 21.26 o 9 1 1 0.85 35.44 20.30 o 10 1 1 39.44 33.33 20.42 o 11 1 1 1.78 20.80 34.22 o 12 1 1 1.09 4.12 23.05 o -13 2 1 0.68 -6.16 18.93 o -12 2 1 10.73 -10.13 20.37 o -11 2 1 32.53 2.71 19.82 o -10 2 1 70.47 87.60 24.05 o -9 2 1 306.35 266.69 17.62 o -8 2 1 157.06 119.05 15.37 o -7 2 1 41.53 15.92 26.56 o -6 2 1 871.27 885.29 25.83 o -5 2 1 808.20 623.15 25.57 o -4 2 1 27.42 28.95 11.84 o -3 2 1 7335.25 6212.68 112.84 o -2 2 1 1074.14 855.83 54.30 o -1 2 1 11004.06 9763.23 382.23 o 0 2 1 3049.10 2065.57 80.41 o 1 2 1 1396.49 1066.54 43.79 o 2 2 1 517.37 526.04 40.84 o 3 2 1 994.68 1318.30 29.36 o 4 2 1 3459.06 3383.53 74.35 o 5 2 1 6.77 14.64 16.82 o 6 2 1 0.40 14.49 21.01 o 7 2 1 25.19 73.82 23.92 o 8 2 1 121.29 131.57 20.69 o 9 2 1 76.22 116.80 17.61 o 10 2 1 4.81 7.28 20.63 o 11 2 1 10.16 10.91 24.00 o 12 2 1 0.33 17.40 25.43 o -13 3 1 37.91 23.95 20.40 o -12 3 1 0.80 -12.20 23.66 o -11 3 1 32.90 -4.48 21.23 o -10 3 1 1.31 19.35 16.11 o -9 3 1 299.40 322.53 28.16 o -8 3 1 32.37 58.50 34.09 o -7 3 1 0.36 -12.47 15.86 o -6 3 1 5.35 -33.91 29.07 o -5 3 1 113.88 101.29 12.19 o -4 3 1 3166.68 3136.11 59.60 o -3 3 1 4524.45 4426.38 95.08 o -2 3 1 215.41 350.75 19.84 o -1 3 1 146.78 262.41 41.79 o 0 3 1 1350.91 1355.45 68.52 o 1 3 1 151.65 233.30 39.41 o 2 3 1 124.95 149.74 9.29 o 3 3 1 970.25 1030.85 26.89 o 4 3 1 4477.28 4531.15 110.77 o 5 3 1 22.31 52.70 27.49 o 6 3 1 90.80 64.65 18.33 o 7 3 1 1.01 17.21 20.56 o 8 3 1 0.37 -23.83 50.08 o 9 3 1 126.54 185.28 23.52 o 10 3 1 19.58 -12.81 26.30 o 11 3 1 251.52 253.74 43.36 o 12 3 1 4.75 32.55 50.35 o -13 4 1 8.68 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886.32 772.27 47.05 o -2 5 1 13.53 -11.34 30.13 o -1 5 1 2303.60 2723.34 66.61 o 0 5 1 1519.29 1568.52 40.43 o 1 5 1 1796.82 1463.03 72.25 o 2 5 1 738.65 490.43 48.09 o 3 5 1 862.82 848.88 84.14 o 4 5 1 896.73 984.51 31.85 o 5 5 1 513.70 590.63 31.62 o 6 5 1 152.51 154.10 16.95 o 7 5 1 9.62 16.83 18.86 o 8 5 1 56.95 62.38 18.68 o 9 5 1 80.64 59.85 48.77 o 10 5 1 0.28 26.20 20.08 o 11 5 1 5.89 -3.59 39.64 o 12 5 1 34.96 91.77 35.86 o -12 6 1 33.16 39.27 33.17 o -11 6 1 7.27 5.75 25.46 o -10 6 1 0.07 14.57 24.97 o -9 6 1 42.66 28.98 38.46 o -8 6 1 23.49 66.63 26.16 o -7 6 1 25.30 58.13 60.52 o -6 6 1 46.28 94.14 26.30 o -5 6 1 535.84 633.60 26.29 o -4 6 1 710.62 838.98 52.43 o -3 6 1 1044.52 1080.84 31.72 o -2 6 1 3523.03 3479.96 76.17 o -1 6 1 1133.18 1127.82 52.13 o 0 6 1 62.18 -22.26 106.92 o 1 6 1 562.05 675.47 25.13 o 2 6 1 1020.58 1105.67 34.52 o 3 6 1 8.61 -34.10 22.73 o 4 6 1 42.31 64.62 26.16 o 5 6 1 0.79 55.82 107.16 o 6 6 1 476.38 589.89 28.06 o 7 6 1 213.17 182.32 22.39 o 8 6 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928.71 999.40 35.99 o -4 8 1 31.03 40.83 35.55 o -3 8 1 566.46 478.79 26.96 o -2 8 1 1234.58 1233.43 43.61 o -1 8 1 1431.38 1526.42 46.84 o 0 8 1 8.60 -25.48 64.35 o 1 8 1 34.13 30.00 14.53 o 2 8 1 19.17 27.22 39.51 o 3 8 1 661.03 715.66 110.90 o 4 8 1 263.57 305.56 51.30 o 5 8 1 18.62 21.68 35.74 o 6 8 1 3.80 15.83 61.84 o 7 8 1 249.69 172.01 31.44 o 8 8 1 350.52 460.27 38.99 o 9 8 1 8.16 -6.55 31.71 o 10 8 1 30.03 36.12 124.48 o 11 8 1 11.14 -17.90 20.30 o -11 9 1 0.26 -6.75 23.79 o -10 9 1 10.11 48.83 89.86 o -9 9 1 23.52 9.57 150.78 o -8 9 1 958.04 941.62 145.58 o -7 9 1 428.73 384.65 43.24 o -6 9 1 424.30 458.29 28.32 o -5 9 1 30.69 45.01 72.81 o -4 9 1 44.36 53.90 36.87 o -3 9 1 190.02 268.21 25.81 o -2 9 1 31.18 62.13 20.37 o -1 9 1 168.80 191.27 26.57 o 0 9 1 925.01 964.22 34.47 o 1 9 1 368.65 420.94 21.58 o 2 9 1 7.69 12.33 14.18 o 3 9 1 228.41 177.81 32.13 o 4 9 1 0.32 -28.30 29.01 o 5 9 1 529.49 576.97 43.77 o 6 9 1 319.73 281.09 90.96 o 7 9 1 178.65 181.65 52.34 o 8 9 1 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1 67.18 45.61 21.08 o 2 11 1 538.98 626.94 28.13 o 3 11 1 147.58 178.72 13.76 o 4 11 1 16.20 6.16 26.30 o 5 11 1 201.73 242.98 26.62 o 6 11 1 2.14 -70.87 85.89 o 7 11 1 21.01 -71.80 75.19 o 8 11 1 5.66 -25.51 191.60 o 9 11 1 9.23 48.08 167.69 o -9 12 1 6.06 34.62 282.38 o -8 12 1 6.63 -25.60 54.05 o -7 12 1 1.21 0.01 16.76 o -6 12 1 36.86 46.18 30.53 o -5 12 1 67.24 57.81 15.65 o -4 12 1 81.78 38.19 18.34 o -3 12 1 213.69 159.63 29.15 o -2 12 1 40.36 86.97 41.23 o -1 12 1 1.75 -1.75 23.68 o 0 12 1 46.70 58.03 36.75 o 1 12 1 165.58 194.12 24.98 o 2 12 1 22.73 32.14 23.20 o 3 12 1 308.89 449.89 24.68 o 4 12 1 66.40 78.33 36.87 o 5 12 1 579.52 605.86 33.39 o 6 12 1 0.74 -8.23 32.15 o 7 12 1 68.58 82.28 51.41 o 8 12 1 20.23 -60.98 40.65 o 9 12 1 2.29 -39.38 47.04 o -8 13 1 65.03 34.03 28.12 o -7 13 1 2.78 57.10 104.52 o -6 13 1 192.01 158.89 29.56 o -5 13 1 18.72 29.86 15.72 o -4 13 1 183.07 217.56 20.74 o -3 13 1 157.34 135.08 24.95 o -2 13 1 29.03 -25.18 31.96 o -1 13 1 196.95 179.93 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