#------------------------------------------------------------------------------ #$Date: 2016-12-21 04:03:47 +0200 (Wed, 21 Dec 2016) $ #$Revision: 189277 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241988.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_2241988 _cell_angle_alpha 90.000 _cell_angle_beta 99.605 _cell_angle_gamma 90.000 _cell_length_a 13.8447 _cell_length_b 9.2316 _cell_length_c 14.7018 _exptl_crystal_F_000 786.00 _reflns_d_resolution_high 0.7383 _cod_data_source_file sj5517asup2.hkl _cod_data_source_block a _shelx_title ' a_a.res in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.54 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, 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 0 -12 0 235.32 253.44 14.63 o 2 -12 0 465.33 525.51 28.92 o 4 -12 0 7.77 16.61 12.48 o 1 -11 0 6.41 -1.21 6.72 o 3 -11 0 262.46 268.84 15.01 o 5 -11 0 158.14 204.20 18.11 o 7 -11 0 183.42 244.89 22.71 o 0 -10 0 208.62 206.01 15.45 o 2 -10 0 27.87 35.65 6.37 o 4 -10 0 768.08 801.09 21.10 o 6 -10 0 604.74 725.38 30.33 o 8 -10 0 83.82 77.70 13.32 o 10 -10 0 55.78 73.93 24.68 o 1 -9 0 6.60 -3.28 3.68 o 3 -9 0 103.06 79.14 7.18 o 5 -9 0 1828.77 1903.30 41.00 o 7 -9 0 369.56 404.88 12.51 o 9 -9 0 316.34 364.97 14.65 o 11 -9 0 37.53 34.46 20.46 o 0 -8 0 898.26 852.06 21.12 o 2 -8 0 312.73 275.72 8.62 o 4 -8 0 315.93 285.57 8.76 o 6 -8 0 1470.61 1377.10 25.64 o 8 -8 0 196.25 218.20 14.75 o 10 -8 0 259.06 262.18 19.49 o 12 -8 0 240.35 197.61 14.97 o 14 -8 0 178.23 181.42 20.81 o 1 -7 0 2824.22 2629.54 39.77 o 3 -7 0 261.06 240.84 6.47 o 5 -7 0 842.64 799.08 15.96 o 7 -7 0 902.91 899.22 19.48 o 9 -7 0 201.95 187.02 15.56 o 11 -7 0 569.89 612.58 19.01 o 13 -7 0 126.56 112.18 11.71 o 15 -7 0 166.74 198.43 29.96 o 0 -6 0 6676.30 6209.51 128.33 o 2 -6 0 2950.55 2842.79 46.15 o 4 -6 0 755.69 727.82 14.26 o 6 -6 0 304.16 281.69 7.94 o 8 -6 0 317.42 299.84 10.51 o 10 -6 0 767.24 816.69 26.66 o 12 -6 0 654.79 693.62 21.83 o 14 -6 0 180.74 169.83 18.41 o 16 -6 0 46.71 21.20 44.93 o 1 -5 0 6076.29 6014.01 91.21 o 3 -5 0 1231.52 1136.58 17.92 o 5 -5 0 922.71 947.57 16.82 o 7 -5 0 1830.71 1744.63 28.77 o 9 -5 0 1168.92 1173.15 22.82 o 11 -5 0 396.39 434.84 14.74 o 13 -5 0 828.80 828.09 23.42 o 15 -5 0 9.90 4.81 11.80 o 0 -4 0 1318.91 1417.72 33.34 o 2 -4 0 4800.52 4898.17 72.07 o 4 -4 0 4336.04 4544.86 71.76 o 6 -4 0 5850.35 5900.63 84.51 o 8 -4 0 1059.79 994.72 21.19 o 10 -4 0 548.13 588.97 16.52 o 12 -4 0 809.88 785.50 22.94 o 14 -4 0 4.02 8.70 11.17 o 16 -4 0 121.13 118.26 24.66 o 1 -3 0 7135.23 7750.92 145.95 o 3 -3 0 9951.95 10595.51 166.31 o 5 -3 0 10442.35 10432.30 147.02 o 7 -3 0 4880.17 4798.43 71.65 o 9 -3 0 54.73 58.63 5.04 o 11 -3 0 932.49 930.33 20.22 o 13 -3 0 526.89 554.06 17.57 o 15 -3 0 192.20 166.91 16.16 o 17 -3 0 88.26 71.02 18.72 o 0 -2 0 11469.68 12945.01 381.84 o 2 -2 0 14723.91 16658.48 306.44 o 4 -2 0 4814.54 4840.15 71.37 o 6 -2 0 2681.85 2705.99 39.59 o 8 -2 0 3342.31 3339.51 47.65 o 10 -2 0 1607.50 1468.21 23.67 o 12 -2 0 1473.78 1368.92 24.39 o 14 -2 0 306.38 352.51 14.56 o 16 -2 0 128.99 121.00 20.21 o 18 -2 0 160.31 123.32 22.29 o 3 -1 0 3149.69 3331.59 55.47 o 5 -1 0 241.62 256.18 6.46 o 7 -1 0 1675.90 1579.25 23.62 o 9 -1 0 3138.64 3065.15 44.20 o 11 -1 0 3587.61 3463.01 55.88 o 13 -1 0 204.32 213.70 9.79 o 15 -1 0 153.83 155.16 19.87 o 17 -1 0 139.92 135.12 21.60 o 2 0 0 2460.61 2641.63 65.41 o 4 0 0 30.42 22.92 3.22 o 6 0 0 84.43 78.25 4.08 o 8 0 0 4243.94 4285.37 62.32 o 10 0 0 784.43 775.01 14.87 o 12 0 0 3132.56 3041.60 50.68 o 14 0 0 4.21 4.07 9.99 o 16 0 0 251.59 218.85 23.24 o 18 0 0 4.32 14.72 14.24 o 3 1 0 3534.12 3782.33 60.17 o 5 1 0 257.17 278.60 8.39 o 7 1 0 1890.65 1818.76 31.48 o 9 1 0 3429.29 3462.76 51.30 o 11 1 0 3272.51 3176.94 54.23 o 13 1 0 224.65 233.51 11.81 o 15 1 0 148.10 141.49 11.83 o 17 1 0 169.02 195.10 31.09 o 0 2 0 11491.89 13041.99 249.54 o 2 2 0 14067.75 15707.94 335.13 o 4 2 0 4901.25 4936.58 99.35 o 6 2 0 2695.78 2717.39 46.08 o 8 2 0 3521.69 3608.50 62.76 o 10 2 0 1407.80 1268.65 23.13 o 12 2 0 1389.19 1291.45 28.28 o 14 2 0 274.16 303.40 22.59 o 16 2 0 141.17 129.04 18.74 o 18 2 0 174.21 157.85 25.07 o 1 3 0 7356.72 8180.79 147.38 o 3 3 0 9788.85 10917.13 164.78 o 5 3 0 10493.34 10679.64 171.79 o 7 3 0 5005.98 5171.52 87.48 o 9 3 0 29.82 51.33 8.22 o 11 3 0 1047.07 1002.46 25.10 o 13 3 0 469.57 452.37 19.88 o 15 3 0 199.59 219.88 18.40 o 17 3 0 91.16 88.06 32.71 o 0 4 0 1236.64 1474.24 30.45 o 2 4 0 5030.56 5399.60 89.81 o 4 4 0 4211.32 4510.07 67.14 o 6 4 0 5845.34 5872.47 97.35 o 8 4 0 904.14 876.35 20.83 o 10 4 0 646.81 719.31 28.44 o 12 4 0 857.46 870.99 41.46 o 14 4 0 14.06 4.25 44.21 o 16 4 0 124.96 58.22 34.67 o 1 5 0 5897.24 6071.36 86.67 o 3 5 0 1436.70 1345.07 24.35 o 5 5 0 835.36 877.02 16.42 o 7 5 0 1622.53 1588.30 31.71 o 9 5 0 1250.51 1245.12 35.22 o 11 5 0 356.89 362.78 26.42 o 13 5 0 909.16 916.08 46.59 o 15 5 0 17.52 38.35 40.34 o 0 6 0 6879.38 6386.04 134.75 o 2 6 0 2881.06 2954.63 47.44 o 4 6 0 872.05 913.71 18.65 o 6 6 0 255.67 229.33 11.71 o 8 6 0 343.39 345.70 17.58 o 10 6 0 672.88 691.36 36.23 o 12 6 0 712.19 726.04 42.01 o 14 6 0 203.13 151.38 33.65 o 16 6 0 29.53 -115.14 115.14 o 1 7 0 2742.13 2564.09 41.32 o 3 7 0 264.78 291.52 10.98 o 5 7 0 912.54 899.62 24.62 o 7 7 0 913.46 877.20 30.99 o 9 7 0 146.49 126.42 17.20 o 11 7 0 539.16 507.16 41.90 o 13 7 0 114.59 92.62 32.01 o 15 7 0 161.98 49.36 78.63 o 0 8 0 884.32 895.96 36.25 o 2 8 0 325.38 344.82 14.25 o 4 8 0 250.87 228.76 13.23 o 6 8 0 1540.01 1458.86 37.81 o 8 8 0 197.04 167.44 25.01 o 10 8 0 298.36 323.19 66.03 o 12 8 0 211.80 240.64 45.42 o 14 8 0 160.58 76.92 75.23 o 1 9 0 16.88 14.15 13.27 o 3 9 0 81.57 62.58 13.45 o 5 9 0 1764.70 1919.19 45.64 o 7 9 0 403.44 408.02 26.99 o 9 9 0 353.17 395.45 37.77 o 11 9 0 24.67 9.83 35.38 o 0 10 0 241.20 240.12 28.76 o 2 10 0 31.28 29.52 16.59 o 4 10 0 735.83 857.61 33.92 o 6 10 0 604.94 676.16 71.38 o 8 10 0 110.14 52.88 28.44 o 10 10 0 53.63 -3.13 59.65 o 1 11 0 11.79 25.62 26.18 o 3 11 0 276.72 324.76 30.98 o 5 11 0 151.62 228.62 35.27 o 7 11 0 156.46 128.08 36.61 o 0 12 0 191.95 158.77 48.01 o 2 12 0 486.61 472.50 39.82 o 4 12 0 15.71 39.89 57.01 o -4 -12 1 127.31 156.44 8.42 o -2 -12 1 46.20 37.62 11.75 o 0 -12 1 39.24 34.89 8.99 o 2 -12 1 383.86 418.46 19.74 o 4 -12 1 106.58 118.80 33.05 o -7 -11 1 20.96 5.16 7.66 o -5 -11 1 760.55 839.92 25.35 o -3 -11 1 150.16 164.08 11.59 o -1 -11 1 11.99 2.13 6.88 o 1 -11 1 85.45 95.81 6.65 o 3 -11 1 665.03 718.31 19.24 o 5 -11 1 60.62 74.63 8.39 o 7 -11 1 292.32 328.42 31.42 o -10 -10 1 11.57 -10.83 23.32 o -8 -10 1 6.45 22.67 11.55 o -6 -10 1 1325.62 1413.76 30.47 o -4 -10 1 591.61 625.04 15.61 o -2 -10 1 33.01 41.12 8.44 o 0 -10 1 98.73 95.08 5.89 o 2 -10 1 37.15 43.83 5.97 o 4 -10 1 536.17 587.83 17.34 o 6 -10 1 732.42 758.53 21.74 o 8 -10 1 24.89 49.94 8.24 o 10 -10 1 94.90 203.82 68.98 o -11 -9 1 17.40 5.16 17.74 o -9 -9 1 45.04 41.57 9.85 o -7 -9 1 931.62 919.21 23.50 o -5 -9 1 779.99 783.45 24.64 o -3 -9 1 356.51 356.01 10.79 o -1 -9 1 367.90 358.74 8.60 o 1 -9 1 212.96 216.90 6.65 o 3 -9 1 180.08 183.82 7.89 o 5 -9 1 619.28 660.26 16.21 o 7 -9 1 714.41 776.89 31.62 o 9 -9 1 269.29 296.05 14.60 o 11 -9 1 113.68 105.67 19.05 o -14 -8 1 100.71 90.51 21.57 o -12 -8 1 12.54 -0.97 17.78 o -10 -8 1 435.80 492.18 16.84 o -8 -8 1 777.09 788.42 19.83 o -6 -8 1 582.04 549.53 13.32 o -4 -8 1 120.82 128.41 6.52 o -2 -8 1 586.65 584.73 12.46 o 0 -8 1 780.83 759.02 13.66 o 2 -8 1 1899.16 1841.77 31.48 o 4 -8 1 20.86 17.44 7.55 o 6 -8 1 105.42 112.22 8.30 o 8 -8 1 949.00 954.21 22.70 o 10 -8 1 94.16 101.09 15.60 o 12 -8 1 126.21 109.73 16.51 o 14 -8 1 325.68 416.54 111.10 o -15 -7 1 8.43 20.68 30.32 o -13 -7 1 50.97 21.66 17.48 o -11 -7 1 647.87 804.72 24.07 o -9 -7 1 2774.22 2857.12 52.71 o -7 -7 1 525.04 505.20 12.41 o -5 -7 1 0.92 -1.26 4.03 o -3 -7 1 233.75 225.66 7.14 o -1 -7 1 2606.06 2515.13 37.02 o 1 -7 1 2891.03 2760.24 45.06 o 3 -7 1 1170.55 1133.55 19.76 o 5 -7 1 587.72 555.60 14.13 o 7 -7 1 888.49 872.70 23.61 o 9 -7 1 571.02 599.66 17.85 o 11 -7 1 89.29 75.99 10.72 o 13 -7 1 289.99 322.78 15.74 o 15 -7 1 147.80 133.04 23.19 o -16 -6 1 5.73 27.63 27.87 o -14 -6 1 66.67 71.02 13.32 o -12 -6 1 1125.66 1183.37 29.33 o -10 -6 1 2147.78 2124.28 42.55 o -8 -6 1 116.44 111.78 5.82 o -6 -6 1 163.62 159.33 5.82 o -4 -6 1 56.10 49.59 3.68 o -2 -6 1 2046.82 1983.30 34.33 o 0 -6 1 3124.20 2956.75 42.64 o 2 -6 1 2778.92 2710.10 40.97 o 4 -6 1 40.81 48.98 4.86 o 6 -6 1 720.15 670.51 18.16 o 8 -6 1 1151.29 1120.55 22.97 o 10 -6 1 172.89 172.51 9.32 o 12 -6 1 500.03 510.59 20.71 o 14 -6 1 231.81 235.93 14.11 o 16 -6 1 268.51 329.59 145.96 o -17 -5 1 247.88 300.17 26.64 o -15 -5 1 164.37 170.42 12.91 o -13 -5 1 521.92 551.17 25.15 o -11 -5 1 1382.91 1323.22 29.25 o -9 -5 1 333.98 334.37 10.35 o -7 -5 1 993.90 1006.03 21.93 o -5 -5 1 539.73 482.87 11.00 o -3 -5 1 1119.79 1046.63 19.83 o -1 -5 1 292.06 306.37 8.82 o 1 -5 1 5465.23 5374.84 82.00 o 3 -5 1 1120.77 1030.29 18.01 o 5 -5 1 2013.53 2121.91 33.36 o 7 -5 1 1299.97 1200.55 21.65 o 9 -5 1 2244.36 2168.14 38.64 o 11 -5 1 236.08 232.50 13.28 o 13 -5 1 535.77 552.76 23.84 o 15 -5 1 297.81 329.77 17.58 o -16 -4 1 416.32 457.04 19.56 o -14 -4 1 280.21 293.85 13.33 o -12 -4 1 548.90 503.22 15.14 o -10 -4 1 284.80 266.91 10.51 o -8 -4 1 744.49 708.44 15.76 o -6 -4 1 4193.60 4297.44 62.19 o -4 -4 1 9658.21 9768.56 147.74 o -2 -4 1 1109.73 1119.36 18.39 o 0 -4 1 1826.08 1800.26 32.95 o 2 -4 1 5517.17 6059.19 87.47 o 4 -4 1 6592.52 6512.32 95.66 o 6 -4 1 1113.18 1141.42 19.00 o 8 -4 1 1517.80 1441.82 27.26 o 10 -4 1 1679.55 1598.14 30.05 o 12 -4 1 241.43 255.71 13.27 o 14 -4 1 172.47 169.69 25.15 o 16 -4 1 70.93 69.74 12.28 o -17 -3 1 228.03 237.51 16.92 o -15 -3 1 521.82 555.64 22.91 o -13 -3 1 345.03 328.03 13.70 o -11 -3 1 400.98 378.76 11.60 o -9 -3 1 688.88 666.90 18.33 o -7 -3 1 2124.31 2196.80 35.07 o -5 -3 1 7111.76 7164.14 107.49 o -3 -3 1 7177.29 7081.53 103.35 o -1 -3 1 6511.19 6577.96 136.22 o 1 -3 1 7106.29 7528.15 125.97 o 3 -3 1 4480.08 4631.86 68.15 o 5 -3 1 1855.47 1856.02 27.96 o 7 -3 1 700.67 706.05 13.68 o 9 -3 1 634.18 595.88 13.95 o 11 -3 1 579.19 617.65 16.34 o 13 -3 1 583.76 598.37 18.80 o 15 -3 1 70.11 64.60 19.94 o 17 -3 1 46.39 22.43 28.78 o -18 -2 1 391.15 390.98 24.37 o -16 -2 1 321.57 313.68 20.52 o -14 -2 1 117.60 114.84 15.06 o -12 -2 1 60.60 51.56 8.71 o -10 -2 1 670.70 646.52 14.36 o -8 -2 1 1631.37 1679.82 25.54 o -6 -2 1 4438.83 4482.19 64.34 o -4 -2 1 5597.57 5840.22 85.44 o -2 -2 1 969.25 1003.64 21.52 o 0 -2 1 18975.60 21287.53 412.01 o 2 -2 1 120.33 114.46 4.44 o 4 -2 1 6841.33 7402.73 116.84 o 6 -2 1 4263.71 4281.37 61.68 o 8 -2 1 3703.73 3771.79 55.37 o 10 -2 1 585.23 551.89 12.04 o 12 -2 1 4018.14 3896.64 61.29 o 14 -2 1 459.05 428.53 17.68 o 16 -2 1 74.67 72.35 11.39 o 18 -2 1 71.51 75.46 19.84 o -17 -1 1 63.68 75.98 18.55 o -15 -1 1 293.81 263.50 14.17 o -13 -1 1 710.79 685.78 17.33 o -11 -1 1 3844.55 3822.30 59.08 o -9 -1 1 1072.04 1085.24 18.71 o -7 -1 1 763.85 769.67 13.36 o -5 -1 1 175.66 189.72 5.87 o -3 -1 1 16943.10 19015.90 310.57 o -1 -1 1 11402.01 13386.81 421.39 o 1 -1 1 25902.97 28820.86 636.16 o 3 -1 1 8796.98 9947.40 156.06 o 5 -1 1 1229.29 1244.43 19.05 o 7 -1 1 2068.34 2026.00 28.69 o 9 -1 1 4061.13 4051.74 55.82 o 11 -1 1 74.79 68.33 8.18 o 13 -1 1 802.40 771.84 19.55 o 15 -1 1 597.34 599.81 24.49 o 17 -1 1 154.26 170.40 17.15 o -18 0 1 8.38 18.76 13.89 o -16 0 1 37.75 38.93 12.17 o -14 0 1 3.26 0.10 10.34 o -12 0 1 3570.91 3568.98 58.13 o -10 0 1 1201.45 1197.20 24.04 o -8 0 1 711.44 698.62 13.22 o -6 0 1 1297.86 1481.31 24.44 o -4 0 1 2449.09 2808.76 47.43 o -2 0 1 272.09 458.97 12.84 o 2 0 1 9886.48 11035.04 225.45 o 4 0 1 71.58 57.26 4.16 o 6 0 1 129.54 157.48 5.08 o 8 0 1 2040.60 2123.24 34.98 o 10 0 1 2345.75 2206.64 33.45 o 12 0 1 115.77 109.43 10.46 o 14 0 1 1733.26 1596.44 38.03 o 16 0 1 506.59 477.80 21.70 o 18 0 1 4.87 -12.75 14.50 o -17 1 1 81.35 83.10 16.04 o -15 1 1 287.05 269.82 14.56 o -13 1 1 634.59 596.08 17.04 o -11 1 1 3815.05 3814.63 61.30 o -9 1 1 1053.90 1067.33 18.44 o -7 1 1 890.66 907.21 16.44 o -5 1 1 124.05 142.86 5.57 o -3 1 1 16357.28 18240.21 284.96 o -1 1 1 10403.89 7801.45 312.89 o 1 1 1 27011.51 28362.20 961.46 o 3 1 1 8238.12 9327.77 157.08 o 5 1 1 1138.82 1175.13 22.11 o 7 1 1 2251.80 2199.36 35.75 o 9 1 1 4131.25 4225.81 64.29 o 11 1 1 113.19 134.10 7.83 o 13 1 1 742.85 710.68 20.91 o 15 1 1 546.39 548.67 25.83 o 17 1 1 176.18 193.04 18.59 o -18 2 1 418.82 360.50 33.47 o -16 2 1 361.55 312.63 22.57 o -14 2 1 90.72 89.09 9.94 o -12 2 1 33.07 26.91 7.16 o -10 2 1 682.53 666.11 14.05 o -8 2 1 1769.75 1833.20 35.37 o -6 2 1 4388.60 4516.62 72.72 o -4 2 1 5730.06 6255.50 103.45 o -2 2 1 1156.11 1269.52 21.16 o 0 2 1 18911.21 21677.44 338.70 o 2 2 1 204.62 201.81 5.99 o 4 2 1 6417.22 7050.50 131.58 o 6 2 1 4511.92 4729.04 79.79 o 8 2 1 3935.90 4137.75 71.05 o 10 2 1 709.10 638.78 15.08 o 12 2 1 3973.19 3807.27 73.74 o 14 2 1 374.28 343.61 17.89 o 16 2 1 66.49 54.53 20.93 o 18 2 1 86.60 69.39 33.37 o -17 3 1 251.54 216.64 49.13 o -15 3 1 504.06 462.31 28.17 o -13 3 1 297.85 297.08 16.70 o -11 3 1 360.89 337.50 12.89 o -9 3 1 749.76 723.82 16.94 o -7 3 1 2033.86 2167.22 37.15 o -5 3 1 7037.31 7392.76 117.31 o -3 3 1 7184.38 7476.56 117.89 o -1 3 1 6700.13 6931.91 109.47 o 1 3 1 6771.52 7431.41 112.39 o 3 3 1 4801.26 4914.07 82.94 o 5 3 1 1746.90 1754.89 31.59 o 7 3 1 713.44 755.81 17.73 o 9 3 1 738.16 732.28 19.99 o 11 3 1 498.01 508.00 16.59 o 13 3 1 579.65 617.73 24.80 o 15 3 1 91.51 91.29 29.34 o 17 3 1 47.03 69.43 37.61 o -16 4 1 403.11 336.35 41.76 o -14 4 1 279.14 238.71 26.80 o -12 4 1 603.09 615.12 29.35 o -10 4 1 259.08 247.42 15.01 o -8 4 1 676.98 654.03 18.54 o -6 4 1 4213.55 4346.98 77.07 o -4 4 1 9680.67 9972.06 157.50 o -2 4 1 1209.87 1265.22 21.43 o 0 4 1 1995.30 2077.40 31.95 o 2 4 1 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