#------------------------------------------------------------------------------ #$Date: 2018-04-30 19:30:46 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207561 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242472.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_2242472 _cell_angle_alpha 90.000 _cell_angle_beta 99.527 _cell_angle_gamma 90.000 _cell_length_a 9.7224 _cell_length_b 6.0571 _cell_length_c 24.8767 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7571 _cod_data_source_file xi2001IVsup5.hkl _cod_data_source_block IV _shelx_title ' 14a_JBB12_a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.66 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 93.81 69.95 3.30 o 4 0 0 1007.73 1136.56 19.66 o 6 0 0 1183.79 1225.24 11.41 o 8 0 0 5551.20 5710.29 84.64 o 10 0 0 2715.93 2727.98 33.38 o 12 0 0 470.21 508.72 28.61 o 1 1 0 14026.27 12129.20 771.54 o 2 1 0 2028.00 1806.70 22.14 o 3 1 0 3062.36 3068.38 39.39 o 4 1 0 22310.69 24338.84 269.88 o 5 1 0 2987.43 3209.63 33.15 o 6 1 0 3451.70 3328.02 30.60 o 7 1 0 347.25 347.68 8.06 o 8 1 0 3198.40 3326.79 29.85 o 9 1 0 157.13 173.48 7.44 o 10 1 0 100.07 128.00 9.91 o 11 1 0 59.54 62.72 9.61 o 12 1 0 569.59 572.99 29.53 o 0 2 0 41348.16 41156.70 322.14 o 1 2 0 3025.79 2901.03 26.24 o 2 2 0 4906.75 4743.47 44.00 o 3 2 0 2237.04 2202.19 16.31 o 4 2 0 184.62 198.78 5.49 o 5 2 0 731.68 653.26 7.12 o 6 2 0 643.69 602.06 12.93 o 7 2 0 24.75 20.32 4.25 o 8 2 0 1876.22 1841.35 25.33 o 9 2 0 597.49 614.55 15.94 o 10 2 0 1007.07 1029.07 24.34 o 11 2 0 556.33 533.26 32.27 o 12 2 0 343.26 335.96 17.35 o 1 3 0 4042.34 4175.19 16.34 o 2 3 0 5656.28 5619.46 39.24 o 3 3 0 6342.86 6049.21 30.24 o 4 3 0 5487.85 5335.75 35.14 o 5 3 0 5404.22 5352.26 56.15 o 6 3 0 1402.29 1343.75 14.61 o 7 3 0 1676.82 1678.97 23.27 o 8 3 0 164.36 157.85 7.59 o 9 3 0 149.62 135.83 12.72 o 10 3 0 98.06 110.04 10.47 o 11 3 0 0.08 23.39 14.12 o 0 4 0 691.28 577.64 11.94 o 1 4 0 5721.33 5480.66 40.54 o 2 4 0 168.97 193.16 7.96 o 3 4 0 3886.06 3716.59 31.11 o 4 4 0 39.21 39.29 5.51 o 5 4 0 36.90 55.82 6.76 o 6 4 0 13.40 14.35 4.97 o 7 4 0 447.98 461.45 14.43 o 8 4 0 197.28 247.80 21.54 o 9 4 0 797.94 831.00 17.91 o 10 4 0 277.26 264.82 17.40 o 1 5 0 350.54 347.34 9.39 o 2 5 0 469.75 482.53 10.00 o 3 5 0 2464.25 2471.95 25.52 o 4 5 0 682.51 689.27 13.29 o 5 5 0 1491.00 1385.12 29.17 o 6 5 0 21.99 30.50 7.03 o 7 5 0 1080.62 1083.79 39.85 o 8 5 0 3.09 6.48 10.89 o 9 5 0 170.23 144.43 15.68 o 0 6 0 794.78 692.47 18.99 o 1 6 0 4022.18 3936.27 49.85 o 2 6 0 752.38 775.29 21.58 o 3 6 0 594.49 550.04 14.19 o 4 6 0 7.91 11.51 9.23 o 5 6 0 117.57 145.76 12.61 o 6 6 0 43.59 64.98 13.13 o 7 6 0 331.15 382.46 20.42 o 8 6 0 69.09 73.51 16.43 o 1 7 0 309.42 336.44 15.49 o 2 7 0 156.78 188.80 14.41 o 3 7 0 535.64 616.66 24.85 o 4 7 0 99.74 110.84 18.96 o 5 7 0 872.06 867.01 26.25 o 6 7 0 170.98 185.87 18.25 o 0 8 0 55.22 114.68 34.35 o -11 0 1 221.97 213.21 16.48 o -9 0 1 2916.20 3013.24 83.32 o -7 0 1 6718.27 7040.18 84.00 o -5 0 1 6920.01 6806.68 92.82 o -3 0 1 10326.67 10242.68 161.54 o 3 0 1 8780.52 9048.30 135.33 o 5 0 1 13968.95 14383.87 193.64 o 7 0 1 3402.28 3506.29 63.96 o 9 0 1 135.43 153.41 16.85 o 11 0 1 233.36 266.86 24.19 o -12 1 1 14.07 -4.45 13.29 o -11 1 1 627.28 717.86 31.16 o -10 1 1 196.22 234.54 10.39 o -9 1 1 2139.91 2145.90 25.64 o -8 1 1 107.41 125.57 6.49 o -7 1 1 3234.50 3332.97 41.07 o -6 1 1 865.19 904.16 10.75 o -5 1 1 127.98 136.77 6.06 o -4 1 1 1349.52 1429.67 15.53 o -3 1 1 16126.53 17283.52 242.73 o -2 1 1 156.79 156.19 3.12 o -1 1 1 30288.42 25997.98 1884.58 o 0 1 1 375.51 309.16 24.67 o 1 1 1 24949.03 24085.02 917.99 o 2 1 1 1528.76 1437.42 22.46 o 3 1 1 2211.83 2309.52 19.22 o 4 1 1 852.57 978.51 20.09 o 5 1 1 293.04 269.64 6.17 o 6 1 1 58.82 81.72 3.76 o 7 1 1 4125.56 4064.03 42.66 o 8 1 1 162.31 159.87 6.50 o 9 1 1 3102.85 3185.14 39.20 o 10 1 1 101.95 109.40 8.46 o 11 1 1 819.31 815.28 19.43 o 12 1 1 22.54 10.65 13.13 o -12 2 1 0.33 23.45 16.17 o -11 2 1 38.12 71.44 12.18 o -10 2 1 65.21 50.02 15.08 o -9 2 1 904.42 906.29 15.76 o -8 2 1 515.05 509.84 17.44 o -7 2 1 1559.98 1556.21 20.10 o -6 2 1 1369.68 1319.79 17.63 o -5 2 1 12684.85 13289.00 120.97 o -4 2 1 6180.88 6084.16 72.81 o -3 2 1 7541.02 7593.15 43.67 o -2 2 1 2495.26 2594.73 13.87 o -1 2 1 32.26 31.75 2.93 o 0 2 1 927.72 775.77 12.34 o 1 2 1 5034.68 4840.07 31.07 o 2 2 1 1081.34 894.12 7.38 o 3 2 1 5619.72 5390.39 52.97 o 4 2 1 6824.62 7203.19 62.02 o 5 2 1 12621.29 13599.52 137.38 o 6 2 1 2040.49 1999.33 31.67 o 7 2 1 3082.19 3057.07 30.68 o 8 2 1 361.15 361.63 10.75 o 9 2 1 346.14 352.75 15.67 o 10 2 1 7.41 18.96 9.01 o 11 2 1 290.75 322.06 21.97 o 12 2 1 77.02 64.50 26.53 o -11 3 1 701.51 735.40 34.65 o -10 3 1 846.38 798.85 20.00 o -9 3 1 969.96 966.71 30.87 o 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1325.92 1208.55 10.65 o 4 4 1 4266.40 4230.73 38.04 o 5 4 1 1581.84 1575.90 19.30 o 6 4 1 4154.71 4040.13 49.42 o 7 4 1 407.21 420.00 13.22 o 8 4 1 226.24 231.88 12.55 o 9 4 1 457.88 380.22 16.77 o 10 4 1 3.73 29.45 16.43 o -9 5 1 102.60 118.58 15.89 o -8 5 1 227.70 295.58 16.70 o -7 5 1 217.26 194.18 10.56 o -6 5 1 667.62 597.36 34.06 o -5 5 1 22.73 10.96 7.71 o -4 5 1 1778.43 1679.15 24.39 o -3 5 1 153.22 147.02 7.62 o -2 5 1 4888.56 4869.22 47.48 o -1 5 1 185.83 179.73 6.91 o 0 5 1 5489.05 5319.62 38.26 o 1 5 1 18.91 20.35 4.85 o 2 5 1 4063.64 3965.12 32.15 o 3 5 1 122.98 129.82 6.78 o 4 5 1 418.03 388.25 12.28 o 5 5 1 159.43 134.89 11.45 o 6 5 1 1029.66 995.60 29.24 o 7 5 1 96.78 120.25 10.47 o 8 5 1 1949.22 1946.61 39.11 o 9 5 1 72.17 49.28 27.81 o -8 6 1 798.87 870.93 27.77 o -7 6 1 380.23 407.22 18.88 o -6 6 1 2819.03 2901.83 45.03 o -5 6 1 34.43 16.81 15.35 o -4 6 1 184.87 223.64 12.79 o -3 6 1 112.53 125.19 10.07 o -2 6 1 821.99 868.16 17.08 o -1 6 1 115.89 108.05 8.21 o 0 6 1 421.91 411.71 11.38 o 1 6 1 1.38 17.17 7.82 o 2 6 1 1329.62 1376.12 39.05 o 3 6 1 91.96 104.71 8.89 o 4 6 1 1805.47 1804.51 36.51 o 5 6 1 226.74 240.25 15.06 o 6 6 1 1059.58 1069.02 42.03 o 7 6 1 197.70 208.82 24.54 o 8 6 1 30.84 31.69 21.90 o -6 7 1 496.02 557.57 26.66 o -5 7 1 727.92 770.26 43.01 o -4 7 1 514.75 585.72 37.91 o -3 7 1 130.57 187.72 22.18 o -2 7 1 580.91 623.12 21.15 o -1 7 1 200.66 234.03 16.42 o 0 7 1 836.62 886.47 20.29 o 1 7 1 182.31 245.35 15.55 o 2 7 1 979.16 958.46 22.59 o 3 7 1 115.59 109.41 13.38 o 4 7 1 93.38 110.78 21.70 o 5 7 1 0.22 -20.48 20.48 o 6 7 1 135.46 189.41 19.88 o -12 0 2 195.87 204.11 19.75 o -10 0 2 1685.07 1724.99 74.15 o -8 0 2 1419.20 1505.14 28.56 o -6 0 2 222.51 251.33 7.68 o -4 0 2 24046.25 26187.78 348.94 o -2 0 2 34009.40 37021.32 450.49 o 2 0 2 28905.98 30435.42 450.18 o 4 0 2 1226.68 1260.80 14.57 o 6 0 2 5140.00 5299.68 61.96 o 8 0 2 3386.51 3463.33 40.10 o 10 0 2 2114.60 2174.87 55.63 o 12 0 2 878.26 860.88 66.51 o -12 1 2 84.02 94.82 12.93 o -11 1 2 0.48 35.01 9.45 o -10 1 2 1318.03 1377.83 26.45 o -9 1 2 117.54 117.92 6.45 o -8 1 2 1888.09 1873.41 19.90 o -7 1 2 1013.82 985.99 15.74 o -6 1 2 12008.29 12518.39 116.51 o -5 1 2 716.48 742.66 12.74 o -4 1 2 12402.68 13143.67 111.12 o -3 1 2 21.47 36.71 2.68 o -2 1 2 1103.65 1159.64 19.17 o -1 1 2 6.28 17.54 1.61 o 0 1 2 5913.28 5395.62 251.05 o 1 1 2 284.81 263.71 4.86 o 2 1 2 43471.84 46805.05 530.00 o 3 1 2 3932.82 4083.62 40.46 o 4 1 2 10949.04 10906.55 164.08 o 5 1 2 819.96 789.83 9.16 o 6 1 2 8052.27 8387.60 85.09 o 7 1 2 440.65 456.88 14.32 o 8 1 2 17.06 35.48 5.02 o 9 1 2 35.37 43.84 7.01 o 10 1 2 909.96 930.32 25.47 o 11 1 2 2.10 -9.65 9.65 o 12 1 2 377.05 358.98 15.12 o -12 2 2 343.93 364.36 29.12 o -11 2 2 1330.92 1186.63 43.98 o -10 2 2 1010.89 1039.04 27.94 o -9 2 2 1.13 18.27 8.06 o -8 2 2 1061.57 1072.58 11.83 o -7 2 2 131.98 146.75 5.39 o -6 2 2 3.55 -3.29 4.03 o -5 2 2 2380.05 2483.34 26.54 o -4 2 2 3564.58 3343.64 34.02 o -3 2 2 5695.08 5619.97 46.59 o -2 2 2 22253.01 22986.54 177.74 o -1 2 2 14365.25 14477.97 129.39 o 0 2 2 9031.86 9191.52 47.00 o 1 2 2 9616.12 9460.71 70.10 o 2 2 2 595.39 449.87 4.75 o 3 2 2 12.21 11.03 2.54 o 4 2 2 215.96 242.47 7.15 o 5 2 2 591.78 546.82 10.97 o 6 2 2 5229.67 5246.84 57.46 o 7 2 2 1163.71 1192.60 22.55 o 8 2 2 2248.61 2240.22 18.36 o 9 2 2 1988.02 1912.79 36.72 o 10 2 2 712.88 738.36 15.92 o 11 2 2 128.23 123.33 11.59 o 12 2 2 136.75 132.12 17.79 o -11 3 2 61.48 94.40 13.21 o -10 3 2 7.44 4.29 15.10 o -9 3 2 722.60 703.46 24.66 o -8 3 2 368.18 399.33 14.75 o -7 3 2 2021.98 1943.53 22.29 o -6 3 2 820.76 808.57 10.96 o -5 3 2 3919.51 3812.68 35.41 o -4 3 2 7908.91 8082.66 58.33 o -3 3 2 1117.78 1147.94 12.09 o -2 3 2 509.07 598.64 8.44 o -1 3 2 348.86 307.02 7.92 o 0 3 2 6.25 23.40 2.72 o 1 3 2 3744.21 3599.28 38.87 o 2 3 2 4815.98 4703.59 28.62 o 3 3 2 5286.84 5100.40 37.21 o 4 3 2 2551.28 2495.97 21.11 o 5 3 2 3795.95 3812.38 40.37 o 6 3 2 936.95 937.76 15.54 o 7 3 2 1019.67 976.94 20.41 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5 2 40.75 34.69 3.93 o 1 5 2 2837.99 2767.46 32.14 o 2 5 2 75.44 74.66 5.78 o 3 5 2 4228.37 4224.10 40.36 o 4 5 2 47.73 51.48 10.65 o 5 5 2 1645.99 1570.17 43.48 o 6 5 2 6.06 10.21 6.77 o 7 5 2 537.47 501.32 20.63 o 8 5 2 291.82 285.09 14.53 o 9 5 2 5.09 -0.12 14.12 o -8 6 2 57.68 79.11 27.24 o -7 6 2 23.35 30.66 18.11 o -6 6 2 437.91 480.94 27.66 o -5 6 2 30.02 25.56 12.86 o -4 6 2 15.33 8.41 10.40 o -3 6 2 1695.19 1738.26 34.20 o -2 6 2 133.14 132.20 8.16 o -1 6 2 3081.40 3029.86 44.38 o 0 6 2 151.51 148.38 7.67 o 1 6 2 1362.08 1345.04 20.11 o 2 6 2 133.94 135.85 8.49 o 3 6 2 62.95 72.16 10.29 o 4 6 2 270.00 266.26 17.69 o 5 6 2 398.56 445.72 29.72 o 6 6 2 79.53 111.52 17.29 o 7 6 2 766.79 800.84 26.50 o 8 6 2 9.76 21.43 27.93 o -6 7 2 12.26 -6.53 16.08 o -5 7 2 864.87 881.81 32.79 o -4 7 2 8.39 9.55 13.48 o -3 7 2 255.45 331.92 28.94 o -2 7 2 11.15 30.10 12.68 o -1 7 2 0.14 -11.77 11.77 o 0 7 2 1.67 9.57 14.74 o 1 7 2 872.49 856.28 22.13 o 2 7 2 120.85 124.03 14.24 o 3 7 2 1464.84 1452.57 26.15 o 4 7 2 274.33 294.21 20.61 o 5 7 2 381.07 465.97 43.53 o -11 0 3 1.60 -3.29 31.81 o -9 0 3 968.60 976.54 28.86 o -7 0 3 10458.00 10654.29 148.34 o -5 0 3 6443.03 6327.48 91.48 o -3 0 3 3078.04 3237.86 38.93 o -1 0 3 2126.04 1398.98 573.21 o 1 0 3 4290.83 3569.61 984.16 o 3 0 3 47977.04 51076.67 688.41 o 5 0 3 10771.09 10942.71 170.76 o 7 0 3 2.43 -1.73 5.72 o 9 0 3 5.70 -8.39 8.39 o 11 0 3 938.55 953.41 64.21 o -12 1 3 43.42 82.82 12.83 o -11 1 3 562.86 666.51 32.17 o -10 1 3 0.67 14.47 7.19 o -9 1 3 1792.47 1882.44 18.44 o -8 1 3 77.46 77.07 6.85 o -7 1 3 73.29 77.03 4.00 o -6 1 3 0.92 3.67 2.72 o -5 1 3 8685.98 9328.05 94.80 o -4 1 3 632.34 578.63 7.89 o -3 1 3 12548.90 13110.49 157.01 o -2 1 3 3025.98 3056.88 47.46 o -1 1 3 7278.85 7319.70 102.93 o 0 1 3 200.21 219.98 5.22 o 1 1 3 23037.65 24296.05 291.60 o 2 1 3 5541.70 5973.04 84.67 o 3 1 3 1150.14 1166.40 14.41 o 4 1 3 44.22 15.92 1.97 o 5 1 3 3866.95 3784.47 41.83 o 6 1 3 1461.24 1493.06 18.08 o 7 1 3 8501.07 8771.35 69.73 o 8 1 3 1.46 6.39 5.36 o 9 1 3 722.84 730.64 22.45 o 10 1 3 385.87 380.00 13.37 o 11 1 3 410.66 373.39 14.05 o 12 1 3 22.21 1.28 13.53 o -12 2 3 77.26 96.61 23.15 o -11 2 3 90.46 107.17 15.45 o -10 2 3 109.69 127.20 12.04 o -9 2 3 2417.95 2496.94 21.41 o -8 2 3 1933.96 1848.73 21.76 o -7 2 3 4651.02 4607.64 50.05 o -6 2 3 1718.22 1711.43 18.39 o -5 2 3 4297.95 4251.47 50.76 o -4 2 3 23.85 31.33 2.44 o -3 2 3 1655.38 1582.06 16.11 o -2 2 3 50.55 50.43 3.10 o -1 2 3 2289.93 2373.79 24.87 o 0 2 3 2209.18 2137.22 11.66 o 1 2 3 9202.63 9095.42 54.61 o 2 2 3 6192.11 6552.46 50.85 o 3 2 3 22839.98 24213.16 269.02 o 4 2 3 508.64 413.83 7.11 o 5 2 3 3161.69 3046.86 36.83 o 6 2 3 2046.50 2011.74 20.82 o 7 2 3 47.66 64.69 4.93 o 8 2 3 229.46 212.39 9.02 o 9 2 3 226.63 258.12 9.01 o 10 2 3 1.86 1.89 8.98 o 11 2 3 704.78 694.69 24.62 o 12 2 3 169.42 169.66 20.86 o -11 3 3 412.65 426.72 21.97 o -10 3 3 544.47 546.75 36.29 o -9 3 3 713.93 750.56 16.81 o -8 3 3 18.44 12.89 10.08 o -7 3 3 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22.83 o -6 1 29 6.00 -15.88 15.88 o -5 1 29 11.20 21.61 12.61 o -4 1 29 78.34 79.35 11.21 o -3 1 29 965.62 979.37 22.29 o -2 1 29 146.54 156.14 11.86 o -1 1 29 1236.70 1291.62 48.79 o 0 1 29 147.64 163.33 12.73 o 1 1 29 2703.77 2798.15 57.94 o 2 1 29 235.26 255.04 15.38 o 3 1 29 556.15 589.62 39.44 o -6 2 29 59.35 68.40 23.90 o -5 2 29 961.08 1016.03 44.61 o -4 2 29 278.25 255.25 17.57 o -3 2 29 491.54 504.56 37.42 o -2 2 29 179.66 216.45 18.55 o -1 2 29 215.22 243.20 18.63 o 0 2 29 174.11 147.91 13.49 o 1 2 29 545.69 600.92 41.43 o 2 2 29 313.63 350.86 37.05 o 3 2 29 837.95 811.80 32.89 o -5 3 29 9.36 4.65 18.83 o -4 3 29 343.24 400.30 20.41 o -3 3 29 1004.85 1028.26 40.32 o -2 3 29 465.12 435.32 40.42 o -1 3 29 584.35 586.28 27.82 o 0 3 29 1357.91 1454.46 77.50 o 1 3 29 490.63 521.14 47.09 o -6 0 30 5.78 54.01 21.71 o -4 0 30 1172.06 1215.72 40.75 o -2 0 30 1858.34 1829.52 78.48 o 0 0 30 1353.95 1480.18 32.33 o 2 0 30 723.85 714.40 45.72 o -6 1 30 1530.39 1420.01 39.13 o -5 1 30 144.23 140.11 14.43 o -4 1 30 516.69 522.70 27.19 o -3 1 30 3.61 -12.02 12.88 o -2 1 30 447.85 486.09 27.16 o -1 1 30 4.53 51.29 12.67 o 0 1 30 299.08 309.02 20.75 o 1 1 30 15.67 96.76 14.64 o 2 1 30 2058.58 2074.61 33.46 o -6 2 30 80.53 95.38 23.69 o -5 2 30 193.84 174.49 28.16 o -4 2 30 412.73 390.08 31.69 o -3 2 30 220.85 249.13 23.82 o -2 2 30 1508.64 1575.71 40.10 o -1 2 30 1366.65 1303.57 30.49 o 0 2 30 747.11 745.76 25.12 o 1 2 30 326.09 362.24 17.87 o 2 2 30 621.49 716.27 40.41 o -3 3 30 183.22 201.29 26.13 o -2 3 30 84.76 130.55 18.91 o -1 3 30 25.77 19.36 17.40 o 0 3 30 6.97 28.10 27.55 o -5 0 31 1415.29 1392.58 56.31 o -3 0 31 291.06 295.74 20.71 o -1 0 31 40.19 67.01 17.11 o 1 0 31 1172.62 1245.15 70.62 o -5 1 31 33.32 48.45 24.79 o -4 1 31 143.52 189.88 14.74 o -3 1 31 1402.30 1307.20 36.17 o -2 1 31 40.77 73.83 14.11 o -1 1 31 1615.12 1744.03 62.28 o 0 1 31 270.57 271.87 25.24 o 1 1 31 943.82 973.32 54.15 o -4 2 31 361.75 327.72 26.59 o -3 2 31 299.53 302.65 24.37 o -2 2 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