#------------------------------------------------------------------------------ #$Date: 2019-07-27 07:11:22 +0300 (Sat, 27 Jul 2019) $ #$Revision: 217281 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/17/2021732.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_2021732 _cell_angle_alpha 90.000 _cell_angle_beta 101.165 _cell_angle_gamma 90.000 _cell_length_a 17.1415 _cell_length_b 11.7917 _cell_length_c 17.3364 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file sk37352Fsup3.hkl _cod_data_source_block 2F _shelx_title ' 2F in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 658.56 _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 13929.43 12355.92 129.01 o 3 0 0 9.23 20.81 8.32 o 4 0 0 1541.17 1392.15 44.14 o 5 0 0 598.49 593.22 32.37 o 6 0 0 25.88 121.98 17.66 o 7 0 0 3132.58 3336.23 126.93 o 8 0 0 6064.35 5934.80 126.54 o 9 0 0 4645.51 4563.29 119.15 o 10 0 0 0.34 3.33 6.93 o 11 0 0 886.06 894.21 57.33 o 12 0 0 231.06 255.72 62.42 o 13 0 0 2489.36 2205.67 129.01 o 14 0 0 28.73 41.62 24.97 o 15 0 0 294.75 216.41 45.78 o 16 0 0 1.53 -4.16 16.65 o 17 0 0 907.33 765.74 91.56 o 18 0 0 1011.65 1073.70 112.36 o 19 0 0 4.93 12.48 24.97 o 20 0 0 66.99 16.65 33.29 o 1 1 0 5351.24 5193.52 176.87 o 2 1 0 306.19 255.50 9.19 o 3 1 0 24686.32 23570.93 154.88 o 4 1 0 0.09 -1.78 3.36 o 5 1 0 1283.29 1314.41 36.11 o 6 1 0 273.36 255.48 17.52 o 7 1 0 1485.42 1539.22 41.78 o 8 1 0 385.34 400.14 25.07 o 9 1 0 2440.00 2402.61 70.88 o 10 1 0 114.79 118.77 17.97 o 11 1 0 2443.93 2347.32 65.42 o 12 1 0 172.87 169.70 18.55 o 13 1 0 1673.32 1793.88 71.49 o 14 1 0 333.83 318.79 37.92 o 15 1 0 73.65 24.97 20.81 o 16 1 0 3.63 13.62 18.73 o 17 1 0 466.52 443.76 49.77 o 18 1 0 333.24 312.15 43.85 o 19 1 0 36.40 66.59 29.13 o 20 1 0 343.08 311.85 45.78 o 0 2 0 158.20 112.36 5.89 o 1 2 0 9.39 10.40 2.08 o 2 2 0 6820.20 6405.84 57.12 o 3 2 0 269.49 270.64 10.30 o 4 2 0 15228.94 14887.38 115.58 o 5 2 0 1096.53 1113.38 25.27 o 6 2 0 156.53 124.80 11.30 o 7 2 0 867.26 844.15 29.99 o 9 2 0 146.34 140.35 13.95 o 10 2 0 2652.08 2821.56 74.50 o 11 2 0 16.69 9.45 7.60 o 12 2 0 1370.22 1427.32 52.26 o 13 2 0 295.57 286.01 29.20 o 14 2 0 0.87 -2.60 10.71 o 15 2 0 321.34 307.96 54.10 o 16 2 0 3168.58 2950.61 162.30 o 17 2 0 27.91 14.57 14.71 o 18 2 0 75.59 52.02 20.60 o 19 2 0 43.06 43.56 21.92 o 20 2 0 42.90 59.49 23.87 o 1 3 0 364.82 424.70 10.98 o 2 3 0 146.05 121.12 7.30 o 3 3 0 9024.39 8940.14 68.16 o 4 3 0 92.98 109.29 8.41 o 5 3 0 846.86 814.27 23.57 o 6 3 0 88.69 75.09 9.00 o 7 3 0 12308.77 12152.98 105.11 o 8 3 0 149.31 183.62 16.67 o 9 3 0 2563.69 2400.99 58.25 o 10 3 0 77.07 98.98 12.18 o 11 3 0 1922.55 2086.38 59.65 o 12 3 0 292.09 253.79 26.21 o 13 3 0 21.24 19.91 11.53 o 14 3 0 3641.39 3628.83 141.50 o 15 3 0 2361.38 2568.62 160.22 o 16 3 0 1051.39 1177.75 104.04 o 17 3 0 91.13 83.23 33.29 o 18 3 0 364.41 376.23 49.94 o 19 3 0 819.92 827.68 71.69 o 0 4 0 12376.49 11881.16 80.43 o 1 4 0 8405.70 8232.98 59.12 o 2 4 0 13447.91 13562.36 178.40 o 3 4 0 223.84 195.47 10.80 o 4 4 0 2320.42 2255.36 43.25 o 5 4 0 2717.55 2781.07 44.42 o 6 4 0 5701.69 6267.05 70.96 o 7 4 0 3589.63 3951.44 59.06 o 8 4 0 2016.94 2063.42 42.19 o 9 4 0 2171.22 2347.47 53.36 o 10 4 0 255.88 276.74 19.57 o 11 4 0 895.33 825.60 48.67 o 12 4 0 27.38 78.44 16.92 o 13 4 0 554.61 530.02 37.95 o 14 4 0 12.62 30.80 13.85 o 15 4 0 593.72 559.67 53.91 o 16 4 0 418.68 383.55 45.99 o 17 4 0 7.24 8.32 24.97 o 18 4 0 467.62 441.13 66.59 o 19 4 0 96.03 85.31 23.54 o 1 5 0 547.91 529.13 16.45 o 2 5 0 3512.57 3548.15 39.04 o 3 5 0 339.26 316.04 13.74 o 4 5 0 9418.04 9581.32 133.47 o 5 5 0 4.51 9.84 4.48 o 6 5 0 56.64 94.30 10.65 o 7 5 0 256.67 321.71 17.16 o 8 5 0 439.63 478.57 20.85 o 9 5 0 749.64 719.28 27.26 o 10 5 0 3644.71 3674.25 78.44 o 11 5 0 50.57 41.15 13.00 o 12 5 0 308.38 317.22 29.69 o 13 5 0 17.26 16.65 10.25 o 14 5 0 199.66 178.98 28.99 o 15 5 0 517.10 561.18 52.96 o 16 5 0 44.75 48.02 17.65 o 17 5 0 332.58 326.20 110.28 o 18 5 0 15.03 16.65 16.65 o 19 5 0 8.92 -16.65 16.65 o 0 6 0 90.41 65.37 12.48 o 1 6 0 1645.06 1556.84 28.54 o 2 6 0 644.35 592.13 19.86 o 3 6 0 309.86 290.90 11.84 o 4 6 0 1404.70 1393.85 32.36 o 5 6 0 27.99 7.96 4.70 o 6 6 0 1310.89 1416.80 40.61 o 7 6 0 945.43 939.97 30.97 o 8 6 0 346.96 346.26 20.48 o 9 6 0 3334.48 3402.32 63.30 o 10 6 0 27.30 47.71 12.66 o 11 6 0 2078.40 2152.10 70.50 o 12 6 0 77.18 113.76 25.17 o 13 6 0 119.84 135.17 20.13 o 14 6 0 6.32 23.40 11.53 o 15 6 0 649.74 605.15 54.66 o 16 6 0 131.73 98.44 22.89 o 17 6 0 111.70 70.75 24.58 o 18 6 0 0.20 -8.32 16.65 o 1 7 0 92.56 94.80 9.25 o 2 7 0 6187.98 6845.70 85.90 o 3 7 0 644.20 669.00 22.00 o 4 7 0 100.87 143.97 12.10 o 5 7 0 4851.95 5023.51 75.81 o 6 7 0 365.07 364.26 19.62 o 7 7 0 1384.79 1344.46 38.49 o 8 7 0 3154.70 3143.43 54.47 o 9 7 0 37.49 46.46 11.41 o 10 7 0 189.33 185.63 17.45 o 11 7 0 1.36 14.15 8.56 o 12 7 0 2110.57 2042.57 72.96 o 13 7 0 807.29 754.64 53.30 o 14 7 0 1559.66 1550.95 84.66 o 15 7 0 1.06 37.45 17.66 o 16 7 0 67.68 98.49 47.86 o 17 7 0 0.05 -19.53 24.97 o 0 8 0 68.68 86.34 13.00 o 1 8 0 1031.00 947.12 29.50 o 2 8 0 173.86 163.40 11.16 o 3 8 0 5768.22 5618.19 68.24 o 4 8 0 2.79 2.08 4.81 o 5 8 0 3322.87 3248.88 48.42 o 6 8 0 20.41 12.97 5.69 o 7 8 0 319.19 293.00 18.59 o 8 8 0 323.33 366.21 19.33 o 9 8 0 4.39 19.92 7.06 o 10 8 0 181.39 191.27 19.14 o 11 8 0 2275.13 2228.83 62.17 o 12 8 0 638.15 598.92 40.39 o 13 8 0 2579.71 2363.89 102.39 o 14 8 0 327.29 309.62 39.06 o 15 8 0 0.81 20.81 13.85 o 16 8 0 0.10 -7.40 13.00 o 1 9 0 89.18 87.87 9.74 o 2 9 0 231.31 246.38 13.77 o 3 9 0 11.25 16.23 6.28 o 4 9 0 0.17 6.01 5.45 o 5 9 0 7.29 14.63 6.46 o 6 9 0 219.81 218.40 13.47 o 7 9 0 65.62 59.09 11.82 o 8 9 0 4571.04 4545.88 74.81 o 9 9 0 12.60 35.57 7.98 o 10 9 0 3527.92 3716.59 102.05 o 11 9 0 4.76 -0.52 10.71 o 12 9 0 334.97 345.42 37.72 o 13 9 0 351.34 405.10 44.65 o 14 9 0 285.44 219.35 41.62 o 15 9 0 525.31 445.05 48.48 o 0 10 0 5.27 9.16 6.93 o 1 10 0 187.74 158.34 14.77 o 2 10 0 201.69 215.44 15.62 o 3 10 0 472.70 432.31 21.83 o 4 10 0 82.23 60.66 8.15 o 5 10 0 1922.42 1900.89 45.68 o 6 10 0 23.32 30.79 7.74 o 7 10 0 464.25 496.78 23.06 o 8 10 0 48.15 71.95 9.48 o 9 10 0 555.47 501.09 31.20 o 10 10 0 42.55 65.92 16.93 o 11 10 0 366.70 334.47 37.72 o 12 10 0 37.45 43.00 14.89 o 13 10 0 112.57 174.33 35.37 o 14 10 0 335.75 384.24 81.15 o 1 11 0 636.41 642.16 30.12 o 2 11 0 211.39 173.41 17.00 o 3 11 0 93.28 78.42 12.63 o 4 11 0 206.42 180.93 22.27 o 5 11 0 580.85 502.02 36.05 o 6 11 0 3933.83 3971.29 74.70 o 7 11 0 9.59 2.24 6.86 o 8 11 0 2320.62 2337.25 116.21 o 9 11 0 19.14 12.48 16.65 o 10 11 0 874.40 905.76 61.59 o 11 11 0 18.89 23.58 14.89 o 12 11 0 851.43 1023.34 99.88 o 0 12 0 35.96 49.94 20.81 o 1 12 0 2122.65 2205.73 92.22 o 2 12 0 48.07 66.19 14.41 o 3 12 0 2895.40 2932.72 79.35 o 4 12 0 5.29 12.83 16.93 o 5 12 0 888.61 698.25 61.59 o 6 12 0 1084.46 1119.27 80.56 o 7 12 0 41.35 53.14 18.96 o 8 12 0 267.95 358.56 48.49 o 9 12 0 279.81 279.82 44.14 o 10 12 0 122.93 137.33 49.94 o 11 12 0 405.28 541.01 91.56 o 1 13 0 2.87 -29.13 29.13 o 2 13 0 4.10 1.89 24.97 o 3 13 0 226.48 215.55 43.70 o 4 13 0 23.54 20.17 45.78 o 5 13 0 82.44 133.94 29.96 o 6 13 0 8.00 14.98 18.73 o 7 13 0 72.20 35.08 37.45 o 8 13 0 603.75 809.50 108.20 o 0 14 0 3.25 8.32 20.81 o 1 14 0 107.97 113.40 28.99 o 2 14 0 142.71 129.01 49.94 o 3 14 0 1214.86 1394.15 141.50 o 4 14 0 265.41 270.51 62.42 o -20 1 1 1.44 20.81 17.66 o -19 1 1 268.45 294.47 43.85 o -18 1 1 128.24 121.31 28.99 o -17 1 1 451.26 563.97 55.91 o -16 1 1 61.84 66.59 20.60 o -15 1 1 3112.85 3080.49 183.11 o -14 1 1 7.96 4.16 13.85 o -13 1 1 244.67 269.35 23.21 o -12 1 1 657.97 681.63 37.24 o -11 1 1 936.31 924.13 46.96 o -10 1 1 463.93 605.77 32.09 o -9 1 1 558.16 522.02 31.63 o -8 1 1 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7902.74 188.27 o -14 2 1 820.17 832.33 83.23 o -13 2 1 1099.63 1139.04 68.73 o -12 2 1 475.00 501.32 27.77 o -11 2 1 530.88 489.36 26.90 o -10 2 1 89.47 122.33 19.07 o -9 2 1 9138.37 10021.13 137.41 o -8 2 1 4036.77 4138.75 75.69 o -7 2 1 1037.65 1237.07 36.71 o -6 2 1 1353.57 1380.18 34.79 o -5 2 1 2898.62 2953.08 39.46 o -4 2 1 471.15 458.22 15.40 o -3 2 1 217.93 223.14 13.21 o -2 2 1 202.12 191.27 9.19 o 0 2 1 262.73 285.98 9.61 o 2 2 1 768.90 669.40 11.84 o 3 2 1 4658.98 5194.65 41.61 o 4 2 1 1871.57 1797.29 32.68 o 5 2 1 5028.51 4838.91 60.59 o 6 2 1 4134.13 4065.06 70.01 o 7 2 1 625.61 601.59 29.20 o 8 2 1 2180.71 2095.11 58.40 o 9 2 1 756.26 786.95 41.29 o 10 2 1 657.78 596.07 41.45 o 11 2 1 85.08 103.79 14.77 o 12 2 1 467.65 508.78 36.63 o 13 2 1 2156.02 2216.56 78.87 o 14 2 1 1181.58 1206.05 74.99 o 15 2 1 100.86 109.97 26.00 o 16 2 1 866.69 859.60 69.89 o 17 2 1 615.82 665.86 83.23 o 18 2 1 356.52 444.11 50.93 o 19 2 1 23.30 59.19 24.58 o -20 3 1 28.36 31.07 21.92 o -19 3 1 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15 3 1 38.74 29.13 14.71 o 16 3 1 38.38 43.54 17.65 o 17 3 1 104.83 151.55 31.97 o 18 3 1 1195.60 1152.78 108.20 o 19 3 1 26.72 18.03 14.89 o -19 4 1 108.71 230.76 45.78 o -18 4 1 910.14 917.90 71.69 o -17 4 1 78.32 45.78 24.97 o -16 4 1 26.19 33.29 24.97 o -15 4 1 2.17 11.30 15.46 o -14 4 1 1.10 7.28 12.48 o -13 4 1 259.57 242.25 30.20 o -12 4 1 39.77 14.57 11.77 o -11 4 1 124.24 123.32 14.38 o -10 4 1 740.04 773.59 32.91 o -9 4 1 50.26 60.35 8.15 o -8 4 1 17.96 16.47 5.84 o -7 4 1 7130.32 7259.59 90.84 o -6 4 1 3102.76 3399.14 58.22 o -5 4 1 13.05 26.50 5.45 o -4 4 1 30.33 15.81 5.65 o -3 4 1 968.55 942.20 24.28 o -2 4 1 2742.74 2739.27 51.06 o -1 4 1 7980.24 8016.48 60.04 o 0 4 1 1248.84 1255.71 21.53 o 1 4 1 19372.50 19471.64 91.90 o 2 4 1 8584.75 8467.91 63.98 o 3 4 1 536.77 610.39 17.79 o 4 4 1 3220.60 3055.04 39.22 o 5 4 1 5.40 4.08 3.72 o 6 4 1 5202.89 5138.46 65.45 o 7 4 1 10991.53 11470.25 116.91 o 8 4 1 802.14 901.14 31.10 o 9 4 1 3.63 6.59 4.56 o 10 4 1 3773.55 3711.87 70.96 o 11 4 1 950.72 913.79 46.52 o 12 4 1 816.11 856.35 46.76 o 13 4 1 698.37 741.16 45.85 o 14 4 1 818.82 835.18 72.83 o 15 4 1 17.93 51.54 17.65 o 16 4 1 9.53 0.00 20.81 o 17 4 1 148.38 161.26 41.62 o 18 4 1 402.66 355.82 106.12 o 19 4 1 20.21 45.78 29.13 o -19 5 1 721.91 657.54 83.23 o -18 5 1 11.89 -8.32 20.81 o -17 5 1 1229.95 1231.85 108.20 o -16 5 1 418.43 424.49 62.42 o -15 5 1 147.59 147.93 27.84 o -14 5 1 7.12 16.65 14.71 o -13 5 1 1158.65 1075.30 54.82 o -12 5 1 788.06 781.87 45.85 o -11 5 1 455.19 419.73 43.02 o -10 5 1 3086.60 3133.07 59.47 o -9 5 1 1147.73 1200.82 35.14 o -8 5 1 202.89 154.52 13.17 o -7 5 1 470.03 459.96 26.27 o -6 5 1 2476.29 2217.76 48.42 o -5 5 1 87.55 101.72 10.21 o -4 5 1 9584.78 9708.98 89.98 o -3 5 1 3125.26 3338.27 55.86 o -2 5 1 204.71 253.82 11.27 o -1 5 1 2328.96 2327.72 46.65 o 0 5 1 817.25 850.33 18.05 o 1 5 1 277.70 264.16 13.21 o 2 5 1 665.56 690.77 16.82 o 3 5 1 761.08 932.72 22.84 o 4 5 1 477.08 437.92 16.87 o 5 5 1 2641.56 2688.08 38.79 o 6 5 1 0.37 14.38 5.60 o 7 5 1 688.02 560.40 20.81 o 8 5 1 832.47 909.32 34.50 o 9 5 1 20.16 16.92 4.38 o 10 5 1 700.00 732.83 38.79 o 11 5 1 104.24 130.33 18.01 o 12 5 1 3812.43 3511.31 94.82 o 13 5 1 525.76 530.10 38.35 o 14 5 1 7.06 19.28 10.05 o 15 5 1 61.16 75.36 62.42 o 16 5 1 219.17 158.64 32.99 o 17 5 1 282.01 293.32 40.80 o 18 5 1 35.69 47.86 23.54 o -18 6 1 26.98 -12.48 20.81 o -17 6 1 0.26 66.59 29.13 o -16 6 1 98.58 106.99 41.62 o -15 6 1 333.54 340.51 41.55 o -14 6 1 511.29 449.25 46.90 o -13 6 1 784.70 884.33 50.74 o -12 6 1 912.86 932.49 60.75 o -11 6 1 2212.76 1975.93 58.90 o -10 6 1 2071.27 1991.49 77.49 o -9 6 1 394.15 354.07 20.40 o -8 6 1 742.89 762.20 32.81 o -7 6 1 270.71 332.88 19.23 o -6 6 1 561.29 604.39 26.81 o -5 6 1 254.76 288.70 17.22 o -4 6 1 2.96 15.37 4.22 o -3 6 1 194.18 162.10 9.93 o -2 6 1 9834.50 10572.65 86.50 o -1 6 1 37.38 75.98 7.06 o 0 6 1 133.46 104.62 8.73 o 1 6 1 1675.58 1685.77 29.43 o 2 6 1 58.39 118.98 7.85 o 3 6 1 64.53 46.18 4.65 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