#------------------------------------------------------------------------------ #$Date: 2017-03-05 08:30:02 +0200 (Sun, 05 Mar 2017) $ #$Revision: 193926 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242051.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_2242051 _cell_angle_alpha 90.000 _cell_angle_beta 108.877 _cell_angle_gamma 90.000 _cell_length_a 7.1021 _cell_length_b 18.0761 _cell_length_c 10.8809 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.6764 _cod_data_source_file hb7654Isup2.hkl _cod_data_source_block I _shelx_title ' 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.80 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' 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 9300.12 9557.15 38.22 o 3 0 0 4712.76 4615.23 42.08 o 4 0 0 2214.26 2146.81 35.68 o 5 0 0 2112.32 2101.26 20.76 o 6 0 0 0.85 0.76 1.57 o 7 0 0 2645.41 2647.19 41.69 o 8 0 0 1785.19 1823.07 65.20 o 9 0 0 8.22 26.76 10.49 o 2 1 0 1897.76 1841.58 8.23 o 3 1 0 18.62 6.41 1.02 o 4 1 0 42.87 39.39 2.32 o 5 1 0 845.41 842.06 9.95 o 6 1 0 301.91 314.28 6.31 o 7 1 0 94.08 95.34 6.10 o 8 1 0 69.40 107.99 12.39 o 9 1 0 238.67 281.09 20.40 o 1 2 0 310.50 329.86 9.88 o 2 2 0 393.48 467.89 4.60 o 3 2 0 3779.23 4013.06 32.40 o 4 2 0 9617.61 10047.51 67.33 o 5 2 0 1044.33 1058.29 14.34 o 6 2 0 574.96 508.95 15.63 o 7 2 0 748.86 731.02 15.23 o 8 2 0 456.88 470.99 16.97 o 9 2 0 235.12 277.29 28.39 o 1 3 0 7.16 17.01 1.42 o 2 3 0 6016.70 6039.42 50.64 o 3 3 0 9070.33 9151.99 50.51 o 4 3 0 49.79 70.63 4.49 o 5 3 0 5823.79 5801.13 85.33 o 6 3 0 1014.80 1010.62 16.48 o 7 3 0 71.09 69.22 6.65 o 8 3 0 23.80 29.04 4.94 o 9 3 0 124.64 191.73 23.90 o 0 4 0 18831.81 18018.58 84.90 o 1 4 0 251.67 254.09 12.46 o 2 4 0 28.00 88.25 6.94 o 3 4 0 362.22 337.72 6.07 o 4 4 0 2179.84 2207.53 27.04 o 5 4 0 326.62 353.20 13.20 o 6 4 0 136.08 144.47 8.95 o 7 4 0 129.28 150.84 9.68 o 8 4 0 58.81 64.73 6.84 o 9 4 0 59.08 78.95 16.34 o 1 5 0 19220.29 19009.87 322.97 o 2 5 0 12937.02 12929.11 44.70 o 3 5 0 1650.05 1579.28 16.54 o 4 5 0 459.71 508.07 12.00 o 5 5 0 5139.85 5250.58 56.56 o 6 5 0 2106.44 2150.01 33.75 o 7 5 0 235.70 236.20 12.35 o 8 5 0 194.22 184.10 14.11 o 9 5 0 793.07 846.54 50.81 o 0 6 0 15414.37 15573.14 95.66 o 1 6 0 720.83 918.66 42.70 o 2 6 0 954.45 1014.42 25.96 o 3 6 0 984.55 1011.51 11.26 o 4 6 0 588.91 621.49 13.25 o 5 6 0 123.55 148.14 8.58 o 6 6 0 30.35 34.26 5.25 o 7 6 0 303.40 302.04 14.00 o 8 6 0 223.18 233.83 16.24 o 9 6 0 9.03 31.35 14.64 o 1 7 0 14895.98 14974.28 120.17 o 2 7 0 7497.33 7636.05 64.76 o 3 7 0 1074.92 1037.09 12.56 o 4 7 0 149.12 143.52 5.33 o 5 7 0 1054.06 1098.09 26.03 o 6 7 0 1675.87 1724.00 30.83 o 7 7 0 565.27 569.61 24.50 o 8 7 0 140.89 154.36 13.91 o 0 8 0 6978.73 7420.54 138.09 o 1 8 0 452.71 422.54 11.94 o 2 8 0 170.27 201.06 6.53 o 3 8 0 330.62 351.84 7.56 o 4 8 0 1370.08 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770.13 818.38 10.14 o 5 12 0 454.60 496.88 19.09 o 6 12 0 10.50 5.74 4.25 o 7 12 0 909.86 955.99 35.44 o 8 12 0 741.96 789.94 33.52 o 1 13 0 3885.74 3743.60 37.53 o 2 13 0 1077.82 1054.28 26.07 o 3 13 0 5.96 2.12 1.97 o 4 13 0 37.01 36.38 3.17 o 5 13 0 164.75 180.87 11.99 o 6 13 0 958.11 954.41 34.15 o 7 13 0 437.35 451.45 24.88 o 8 13 0 51.75 55.10 13.97 o 0 14 0 808.44 820.66 35.20 o 1 14 0 68.51 105.18 11.10 o 2 14 0 79.06 92.90 8.59 o 3 14 0 239.50 216.75 9.02 o 4 14 0 772.69 745.22 12.92 o 5 14 0 436.32 476.46 19.63 o 6 14 0 0.06 1.92 5.57 o 7 14 0 195.53 223.10 18.01 o 8 14 0 171.50 183.24 23.46 o 1 15 0 1036.17 999.08 20.21 o 2 15 0 2919.18 2815.79 36.02 o 3 15 0 1710.97 1681.36 25.62 o 4 15 0 74.47 75.99 4.48 o 5 15 0 2186.68 2156.67 42.11 o 6 15 0 856.67 839.19 32.89 o 7 15 0 22.87 27.02 7.52 o 0 16 0 541.83 544.00 31.21 o 1 16 0 258.42 261.77 10.62 o 2 16 0 26.36 55.16 11.51 o 3 16 0 257.49 230.73 9.23 o 4 16 0 633.08 626.70 15.57 o 5 16 0 9.37 28.41 7.55 o 6 16 0 104.91 89.45 11.74 o 7 16 0 11.51 14.99 6.28 o 1 17 0 1285.48 1251.83 34.35 o 2 17 0 2676.97 2719.04 45.06 o 3 17 0 1213.50 1188.10 20.66 o 4 17 0 114.29 108.20 9.69 o 5 17 0 1500.79 1539.96 37.02 o 6 17 0 550.89 562.02 24.14 o 7 17 0 52.76 47.13 12.60 o 0 18 0 701.50 723.01 38.99 o 1 18 0 237.73 277.64 17.21 o 2 18 0 0.06 2.31 2.89 o 3 18 0 234.75 234.15 9.69 o 4 18 0 360.08 346.29 16.77 o 5 18 0 6.90 15.37 7.82 o 6 18 0 85.66 72.92 9.57 o 1 19 0 626.78 647.78 26.48 o 2 19 0 341.49 369.67 18.06 o 3 19 0 70.36 68.47 5.24 o 4 19 0 50.42 56.72 7.47 o 5 19 0 12.88 7.40 5.98 o 6 19 0 137.23 133.09 15.28 o 0 20 0 3618.17 3653.45 92.65 o 1 20 0 550.09 566.49 25.82 o 2 20 0 396.08 402.64 23.80 o 3 20 0 558.32 575.74 43.18 o 4 20 0 526.04 518.43 21.30 o 5 20 0 530.28 554.83 23.47 o 6 20 0 12.18 9.71 6.81 o 1 21 0 164.64 152.72 14.28 o 2 21 0 16.75 20.29 4.54 o 3 21 0 7.10 6.44 5.14 o 4 21 0 14.58 18.15 7.77 o 0 22 0 561.03 552.51 38.90 o 1 22 0 469.26 477.06 25.19 o 2 22 0 51.09 44.48 7.44 o 3 22 0 646.22 668.05 54.30 o 4 22 0 1284.56 1346.46 48.52 o 1 23 0 13.38 11.16 5.40 o 2 23 0 412.66 451.25 36.19 o 3 23 0 506.71 552.61 30.49 o 0 24 0 320.48 301.95 30.42 o 1 24 0 128.05 131.79 14.41 o 2 24 0 0.38 4.81 4.78 o 1 25 0 526.80 500.88 28.15 o 2 25 0 275.15 287.02 32.79 o 0 26 0 150.85 140.19 21.76 o 1 26 0 14.53 4.02 9.38 o -9 0 1 235.21 271.50 27.61 o -8 0 1 957.66 907.85 47.41 o -7 0 1 61.46 65.00 6.33 o -6 0 1 482.36 487.70 10.43 o -5 0 1 1185.72 1187.30 23.70 o -4 0 1 738.42 677.85 16.12 o -3 0 1 34.38 39.06 3.60 o -2 0 1 2641.47 2465.96 26.28 o 1 0 1 3607.01 3569.21 13.86 o 2 0 1 109.24 132.29 3.54 o 3 0 1 512.14 490.96 8.07 o 4 0 1 1583.04 1571.90 16.26 o 5 0 1 739.02 683.77 12.56 o 6 0 1 210.31 237.12 8.09 o 7 0 1 1542.89 1555.31 68.14 o -9 1 1 10.30 30.33 9.85 o -8 1 1 648.40 651.65 28.15 o -7 1 1 2357.56 2365.71 24.40 o -6 1 1 432.64 436.69 7.28 o -5 1 1 920.40 935.80 11.86 o -4 1 1 3423.71 3303.62 36.51 o -3 1 1 2893.13 3219.70 32.57 o -2 1 1 885.43 1004.91 10.27 o 1 1 1 15674.79 15832.62 54.83 o 2 1 1 80.61 88.21 2.05 o 3 1 1 2240.97 2149.35 17.46 o 4 1 1 1698.97 1732.76 15.85 o 5 1 1 869.67 906.52 12.34 o 6 1 1 203.51 216.40 5.75 o 7 1 1 651.36 643.65 15.26 o 8 1 1 1102.37 1140.41 52.20 o -9 2 1 329.25 340.74 21.71 o -8 2 1 429.33 416.33 16.03 o -7 2 1 167.30 163.72 7.00 o -6 2 1 3.68 5.13 2.68 o -5 2 1 1485.55 1372.42 13.40 o -4 2 1 4769.39 4828.39 68.44 o -3 2 1 2106.15 2308.63 17.06 o -2 2 1 1771.41 1906.71 30.29 o -1 2 1 10954.40 10158.78 200.16 o 1 2 1 822.50 859.42 12.44 o 2 2 1 3082.91 3342.03 18.02 o 3 2 1 5430.35 5423.08 19.40 o 4 2 1 2296.47 2365.41 15.04 o 5 2 1 179.04 187.08 4.62 o 6 2 1 1297.71 1264.43 30.03 o 7 2 1 364.87 362.81 11.33 o 8 2 1 4.32 26.50 9.87 o -9 3 1 21.17 15.61 6.60 o -8 3 1 20.07 23.44 4.33 o -7 3 1 180.08 170.68 10.07 o -6 3 1 1613.75 1588.84 18.95 o -5 3 1 903.42 910.30 15.60 o -4 3 1 3323.43 3346.96 20.62 o -3 3 1 13326.25 13963.37 322.49 o -2 3 1 4135.01 4387.98 36.51 o -1 3 1 1063.95 1003.52 7.15 o 0 3 1 1174.46 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