#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:41:11 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181871 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/01/2020103.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2020103 _cell_angle_alpha 100.775 _cell_angle_beta 98.323 _cell_angle_gamma 99.464 _cell_length_a 7.7531 _cell_length_b 15.2639 _cell_length_c 16.2904 _exptl_crystal_F_000 809.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file lf3016Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 1 0 0 14316.08 14140.46 446.63 o 2 0 0 635.10 616.79 14.74 o 3 0 0 2686.38 2967.17 67.14 o 4 0 0 4927.30 5213.73 95.91 o 5 0 0 2822.97 2761.92 63.94 o 6 0 0 120.46 128.59 7.58 o 7 0 0 24.54 33.43 4.23 o 8 0 0 69.83 77.95 7.22 o -9 1 0 190.63 189.23 11.66 o -8 1 0 359.96 346.64 13.49 o -7 1 0 760.87 736.27 16.81 o -6 1 0 19.68 5.84 2.40 o -5 1 0 505.42 411.64 22.26 o -4 1 0 58.14 39.97 2.58 o -3 1 0 2817.50 2730.71 61.81 o -2 1 0 10966.77 10293.11 324.55 o 1 1 0 100.39 104.56 3.00 o 2 1 0 3040.30 3149.01 70.69 o 3 1 0 604.50 580.27 20.60 o 4 1 0 755.34 786.31 17.66 o 5 1 0 1072.06 1005.02 25.22 o 6 1 0 1354.92 1310.67 39.93 o 7 1 0 102.03 80.26 5.51 o 8 1 0 361.27 365.96 11.60 o -9 2 0 75.75 72.97 7.63 o -8 2 0 81.05 75.39 7.10 o -7 2 0 689.52 669.72 19.34 o -6 2 0 27.29 27.68 5.08 o -5 2 0 8.11 13.55 3.70 o -4 2 0 1424.46 1624.54 26.62 o -3 2 0 413.20 448.03 11.19 o -2 2 0 8868.41 9526.45 292.90 o -1 2 0 11308.98 11777.28 258.90 o 1 2 0 129.56 122.15 6.28 o 2 2 0 248.58 252.72 10.80 o 3 2 0 506.91 417.07 15.57 o 4 2 0 1714.99 1651.67 59.26 o 5 2 0 216.28 271.46 9.76 o 6 2 0 837.75 861.90 18.85 o 7 2 0 1050.43 1172.64 24.94 o 8 2 0 534.42 526.19 14.59 o -9 3 0 29.70 39.90 6.72 o -8 3 0 673.77 630.72 19.34 o -7 3 0 4433.59 4392.54 100.51 o -6 3 0 40.04 38.85 4.94 o -5 3 0 835.43 762.03 19.69 o -4 3 0 1804.77 1314.77 43.71 o -3 3 0 3420.13 3478.02 77.61 o -2 3 0 1039.19 1080.96 25.22 o -1 3 0 1933.16 2152.91 48.13 o 1 3 0 81.22 146.20 6.03 o 2 3 0 304.68 383.90 16.08 o 3 3 0 2446.51 2254.80 51.15 o 4 3 0 381.17 445.77 10.33 o 5 3 0 5.59 3.85 2.38 o 6 3 0 155.78 165.37 7.95 o 7 3 0 1293.63 1301.42 27.36 o 8 3 0 383.86 372.58 12.18 o -9 4 0 41.79 34.84 6.87 o -8 4 0 442.19 418.84 15.07 o -7 4 0 50.56 46.85 5.65 o -6 4 0 438.59 415.51 53.00 o -5 4 0 1121.88 1213.80 23.80 o -4 4 0 857.41 901.79 21.49 o -3 4 0 225.03 238.19 5.61 o -2 4 0 1283.93 1264.73 39.69 o -1 4 0 2890.13 2894.89 52.78 o 1 4 0 8045.54 8875.84 279.33 o 2 4 0 13.28 19.09 2.51 o 3 4 0 9157.53 9633.27 216.34 o 4 4 0 1258.61 1250.39 24.74 o 5 4 0 7.80 9.09 3.12 o 6 4 0 221.33 254.42 8.78 o 7 4 0 515.66 489.02 13.34 o 8 4 0 417.09 433.41 13.24 o -9 5 0 29.56 22.89 6.56 o -8 5 0 14.34 23.03 5.65 o -7 5 0 103.60 109.69 7.58 o -6 5 0 997.96 1018.51 25.40 o -4 5 0 1051.55 1145.95 22.12 o -3 5 0 1736.04 1798.48 41.19 o -2 5 0 905.98 929.43 30.65 o -1 5 0 2094.33 2316.19 42.63 o 1 5 0 2179.94 2127.65 67.82 o 2 5 0 4712.81 5146.55 163.28 o 3 5 0 224.58 190.91 9.04 o 4 5 0 1645.34 1763.70 41.90 o 5 5 0 2375.74 2391.82 56.64 o 6 5 0 88.06 82.29 11.81 o 7 5 0 73.11 64.82 9.29 o 8 5 0 766.81 917.88 38.68 o -9 6 0 467.05 520.74 18.43 o -8 6 0 19.32 34.33 6.04 o -7 6 0 614.76 610.49 18.27 o -6 6 0 40.11 32.02 3.65 o -5 6 0 862.94 856.58 21.83 o -4 6 0 7733.36 8011.17 177.93 o -3 6 0 102.29 102.78 8.54 o -2 6 0 1464.33 1472.34 94.70 o -1 6 0 309.63 263.26 7.43 o 0 6 0 1568.48 1480.06 48.73 o 1 6 0 1607.04 1635.30 54.26 o 2 6 0 44.04 72.91 3.98 o 3 6 0 1105.43 577.76 22.61 o 4 6 0 50.46 21.10 4.52 o 5 6 0 60.59 59.33 5.79 o 6 6 0 768.99 795.23 22.51 o 7 6 0 351.40 347.16 21.60 o -8 7 0 40.57 39.61 6.36 o -7 7 0 598.49 592.08 18.08 o -6 7 0 234.18 272.51 12.97 o -5 7 0 143.05 134.88 7.22 o -4 7 0 472.06 443.88 23.36 o -3 7 0 99.21 126.22 5.50 o -2 7 0 106.95 103.03 3.53 o -1 7 0 935.15 1032.89 24.33 o 0 7 0 5548.83 6113.67 195.43 o 1 7 0 5787.84 6063.43 194.43 o 2 7 0 242.04 273.59 8.57 o 3 7 0 12.85 9.15 2.97 o 5 7 0 5147.28 5057.53 116.32 o 6 7 0 429.98 468.23 23.61 o 7 7 0 111.38 116.05 14.07 o -8 8 0 367.35 354.04 14.16 o -7 8 0 493.27 475.05 15.94 o -6 8 0 417.48 482.99 15.23 o -5 8 0 79.33 97.66 6.01 o -4 8 0 772.90 821.94 20.95 o -3 8 0 289.89 309.98 9.57 o -2 8 0 653.26 609.80 12.54 o -1 8 0 1367.85 1446.60 33.75 o 0 8 0 1402.06 1469.51 49.23 o 1 8 0 1489.16 1564.46 53.25 o 2 8 0 632.87 727.42 18.59 o 3 8 0 156.76 133.68 6.60 o 4 8 0 523.98 539.62 24.37 o 5 8 0 3.73 2.51 7.03 o 6 8 0 833.90 874.67 36.67 o 7 8 0 588.26 605.39 30.14 o -8 9 0 297.72 314.27 13.65 o -7 9 0 653.17 685.52 19.84 o -6 9 0 38.14 33.95 5.14 o -5 9 0 458.04 441.67 13.80 o -4 9 0 26.42 27.58 4.07 o -3 9 0 22.25 17.87 3.20 o -2 9 0 16.85 12.95 2.51 o -1 9 0 1402.97 1556.78 36.41 o 0 9 0 134.19 131.63 9.04 o 1 9 0 67.57 90.43 8.04 o 2 9 0 14.10 17.74 7.28 o 3 9 0 1.31 4.93 4.27 o 4 9 0 1234.38 1216.30 45.72 o 5 9 0 276.90 280.34 18.59 o 6 9 0 196.33 161.27 15.57 o -8 10 0 147.51 157.45 10.01 o -7 10 0 376.19 387.53 11.66 o -6 10 0 467.61 482.55 15.43 o -5 10 0 297.65 304.63 11.15 o -4 10 0 1732.16 1717.18 50.99 o -3 10 0 59.86 57.70 4.79 o -2 10 0 1085.54 969.63 33.66 o -1 10 0 807.42 777.26 19.71 o 0 10 0 782.62 745.56 27.63 o 1 10 0 9.51 16.08 6.03 o 2 10 0 8.63 15.40 3.49 o 3 10 0 111.77 126.60 11.56 o 4 10 0 1.21 0.50 7.54 o 5 10 0 90.52 79.38 12.06 o 6 10 0 71.44 59.28 12.06 o -8 11 0 329.18 368.72 22.61 o -7 11 0 509.20 534.60 17.56 o -6 11 0 10.61 9.42 4.79 o -5 11 0 22.47 30.28 4.62 o -4 11 0 30.07 33.20 4.79 o -3 11 0 1506.34 1472.53 49.74 o -2 11 0 1104.92 1178.12 40.69 o -1 11 0 942.35 1012.78 25.04 o 0 11 0 1295.22 1393.65 48.23 o 1 11 0 418.61 436.58 19.59 o 2 11 0 1856.36 1788.53 62.80 o 3 11 0 1268.95 1322.81 49.23 o 4 11 0 592.72 622.47 29.14 o 5 11 0 57.21 39.69 11.05 o -7 12 0 6.40 4.45 5.29 o -6 12 0 38.14 39.10 7.03 o -5 12 0 1524.73 1577.03 38.87 o -4 12 0 205.02 209.66 9.22 o -3 12 0 811.64 760.63 28.64 o -2 12 0 479.88 495.36 21.10 o -1 12 0 1290.72 1396.66 48.23 o 0 12 0 28.52 22.61 6.53 o 1 12 0 194.33 211.01 15.07 o 2 12 0 320.33 311.49 18.09 o 3 12 0 570.13 539.07 26.12 o 4 12 0 16.45 30.14 10.55 o 5 12 0 11.25 23.11 10.05 o -7 13 0 7.41 11.24 5.65 o -6 13 0 294.35 316.32 12.77 o -5 13 0 170.23 180.71 9.57 o -4 13 0 2857.04 2745.60 89.43 o -3 13 0 480.55 456.68 20.10 o -2 13 0 849.17 872.66 32.66 o -1 13 0 1087.44 1105.78 40.19 o 0 13 0 3.21 6.53 6.53 o 1 13 0 1712.28 1726.74 60.79 o 2 13 0 9.57 8.04 8.54 o 3 13 0 1.71 -1.00 9.04 o 4 13 0 381.05 393.88 23.11 o -6 14 0 184.55 169.48 10.08 o -5 14 0 606.89 611.42 26.12 o -4 14 0 3054.93 3008.85 97.97 o -3 14 0 146.75 148.21 12.56 o -2 14 0 8.12 12.56 7.03 o -1 14 0 385.72 405.94 20.60 o 0 14 0 339.91 359.21 19.09 o 1 14 0 283.42 303.45 18.09 o 2 14 0 854.67 845.03 35.17 o 3 14 0 31.48 15.07 10.05 o 4 14 0 15.69 6.03 11.05 o -6 15 0 594.48 589.10 18.98 o -5 15 0 1346.64 1330.85 47.73 o -4 15 0 444.08 450.15 21.60 o -3 15 0 119.27 138.66 12.06 o -2 15 0 14.30 26.63 8.04 o -1 15 0 386.53 425.53 22.11 o 0 15 0 112.16 128.11 12.56 o 1 15 0 94.20 103.49 12.06 o 2 15 0 794.38 776.20 34.16 o 3 15 0 3.84 7.54 10.55 o -5 16 0 1.32 3.52 7.54 o -4 16 0 266.44 266.77 17.58 o -3 16 0 671.08 736.01 30.65 o -2 16 0 1351.66 1511.21 53.76 o -1 16 0 1.00 3.01 8.54 o 0 16 0 297.62 304.95 19.09 o 2 16 0 290.34 282.85 21.10 o -4 17 0 31.52 45.22 9.55 o -3 17 0 586.68 621.46 27.63 o -2 17 0 22.04 22.61 9.04 o -1 17 0 738.70 753.60 32.15 o 0 17 0 342.38 355.19 21.60 o 0 -17 1 469.86 459.19 23.61 o 1 -17 1 323.73 308.97 19.59 o 2 -17 1 274.45 288.38 19.09 o 3 -17 1 671.81 715.41 30.65 o 4 -17 1 303.13 289.88 18.59 o -2 -16 1 239.15 234.62 18.59 o 0 -16 1 611.60 636.03 28.13 o 1 -16 1 1033.00 1043.48 40.19 o 2 -16 1 264.08 294.40 18.59 o 3 -16 1 199.02 201.96 15.57 o 4 -16 1 1005.60 1019.36 38.68 o 5 -16 1 306.73 355.19 20.10 o -3 -15 1 64.68 54.76 12.56 o -2 -15 1 147.70 127.11 14.07 o -1 -15 1 548.29 567.71 26.12 o 0 -15 1 3788.83 3923.22 127.11 o 1 -15 1 90.88 75.86 10.55 o 2 -15 1 680.75 736.51 30.65 o 3 -15 1 4.48 4.52 7.03 o 4 -15 1 998.23 1024.89 38.18 o 5 -15 1 8.82 17.58 7.54 o 6 -15 1 74.01 56.89 6.72 o -4 -14 1 139.97 141.17 16.08 o -3 -14 1 14.67 20.10 10.05 o -2 -14 1 345.09 396.39 22.11 o -1 -14 1 217.11 202.47 15.57 o 0 -14 1 3.14 -1.00 7.54 o 1 -14 1 52.69 51.75 9.04 o 2 -14 1 310.63 293.40 17.08 o 3 -14 1 91.46 82.39 9.04 o 4 -14 1 276.67 251.70 15.57 o 5 -14 1 25.58 29.15 5.33 o 6 -14 1 3.91 8.23 5.14 o -4 -13 1 102.86 105.00 14.07 o -3 -13 1 1169.42 1204.75 46.72 o -2 -13 1 227.62 246.17 17.08 o -1 -13 1 282.47 256.72 16.58 o 0 -13 1 0.90 -2.01 6.03 o 1 -13 1 32.69 19.09 7.54 o 2 -13 1 509.35 524.50 22.61 o 3 -13 1 8.34 -2.01 6.03 o 4 -13 1 1.55 7.56 4.22 o 5 -13 1 333.33 360.12 23.36 o 6 -13 1 225.49 244.43 11.35 o 7 -13 1 1318.40 1332.67 34.96 o -5 -12 1 96.45 108.02 14.57 o -4 -12 1 84.03 98.97 13.06 o -3 -12 1 1436.59 1561.45 57.27 o -2 -12 1 5.00 0.50 7.54 o -1 -12 1 17.36 16.58 7.03 o 0 -12 1 152.54 174.83 12.06 o 1 -12 1 34.36 28.38 7.03 o 2 -12 1 373.63 358.21 17.08 o 3 -12 1 1940.70 1913.63 63.80 o 4 -12 1 1.46 4.52 3.91 o 5 -12 1 46.37 49.51 5.50 o 6 -12 1 1466.49 1399.17 35.50 o 7 -12 1 1462.03 1489.56 76.11 o -6 -11 1 175.10 158.76 17.08 o -5 -11 1 1225.79 1322.81 51.24 o -4 -11 1 299.27 275.31 19.09 o -3 -11 1 75.67 82.39 10.55 o -2 -11 1 1342.98 1367.52 49.23 o -1 -11 1 515.87 507.42 21.60 o 0 -11 1 1395.09 1476.54 50.74 o 1 -11 1 348.62 347.90 10.94 o 2 -11 1 7.70 12.06 5.53 o 3 -11 1 832.28 861.08 22.20 o 4 -11 1 3.46 1.76 3.91 o 5 -11 1 254.62 222.32 11.05 o 6 -11 1 3025.85 3053.11 71.38 o 7 -11 1 482.41 483.70 16.65 o 8 -11 1 378.89 383.23 15.58 o -6 -10 1 20.21 19.09 10.55 o -5 -10 1 3.73 6.53 9.04 o -4 -10 1 15.96 17.58 8.04 o -3 -10 1 442.21 468.23 22.61 o -2 -10 1 1509.91 1521.26 53.76 o -1 -10 1 373.09 388.86 17.58 o 0 -10 1 907.88 966.61 34.16 o 1 -10 1 1423.77 1452.59 34.46 o 2 -10 1 1417.96 1518.75 50.74 o 3 -10 1 96.13 106.55 6.39 o 4 -10 1 4940.77 4764.03 107.61 o 5 -10 1 2882.57 2748.32 63.92 o 6 -10 1 4.94 3.52 4.58 o 7 -10 1 105.03 116.21 8.15 o 8 -10 1 242.76 243.46 12.52 o -6 -9 1 52.42 72.85 12.56 o -5 -9 1 138.07 150.22 14.07 o -4 -9 1 270.06 246.68 16.58 o -3 -9 1 25.49 19.59 7.54 o -2 -9 1 181.06 234.55 8.07 o -1 -9 1 3019.74 3092.75 101.48 o 0 -9 1 591.63 540.58 20.60 o 1 -9 1 0.60 3.32 2.51 o 2 -9 1 833.88 912.56 18.06 o 3 -9 1 836.38 823.33 20.78 o 4 -9 1 1533.32 1538.30 36.76 o 5 -9 1 2255.33 2273.24 53.44 o 6 -9 1 1744.26 1717.54 42.07 o 7 -9 1 402.02 413.35 14.87 o 8 -9 1 368.60 424.22 16.30 o -7 -8 1 21.07 4.02 10.05 o -6 -8 1 91.45 88.42 12.06 o -5 -8 1 346.89 334.60 19.09 o -4 -8 1 1556.82 1076.64 40.69 o -3 -8 1 267.13 254.60 8.81 o -2 -8 1 9.93 8.10 2.58 o -1 -8 1 403.53 507.92 20.10 o 0 -8 1 3039.11 3219.86 104.50 o 1 -8 1 2579.55 2730.29 61.81 o 2 -8 1 140.11 155.34 4.50 o 3 -8 1 1943.65 2145.93 49.36 o 4 -8 1 307.72 243.99 8.86 o 5 -8 1 791.29 795.34 21.28 o 6 -8 1 307.16 292.96 11.08 o 7 -8 1 994.34 991.35 26.78 o 8 -8 1 71.05 78.20 7.43 o -7 -7 1 97.18 103.49 13.56 o -6 -7 1 1.36 4.02 8.54 o -5 -7 1 880.30 945.27 25.35 o -3 -7 1 2243.57 2156.01 50.41 o -2 -7 1 2535.59 2526.40 58.23 o -1 -7 1 2146.41 2545.64 83.40 o 0 -7 1 448.42 462.21 17.58 o 1 -7 1 304.07 345.01 9.57 o 2 -7 1 673.34 637.89 12.83 o 3 -7 1 357.65 329.90 9.76 o 4 -7 1 74.89 59.77 4.26 o 5 -7 1 2399.43 2421.03 56.29 o 6 -7 1 222.60 207.76 9.37 o 7 -7 1 298.04 329.26 12.77 o 8 -7 1 12.46 14.82 5.68 o -7 -6 1 212.56 189.40 17.08 o -6 -6 1 268.62 265.50 11.66 o -5 -6 1 83.64 83.09 6.28 o -4 -6 1 573.65 587.80 21.60 o -3 -6 1 128.87 133.64 7.03 o -2 -6 1 280.77 248.79 7.60 o -1 -6 1 490.84 532.76 13.29 o 0 -6 1 4074.18 4475.35 143.18 o 1 -6 1 1025.20 1081.01 20.50 o 3 -6 1 941.07 893.93 21.66 o 4 -6 1 383.76 399.65 11.71 o 5 -6 1 4024.33 3897.15 140.67 o 6 -6 1 1155.71 1088.32 27.84 o 7 -6 1 390.12 405.31 14.16 o 8 -6 1 14.11 1.71 5.29 o -8 -5 1 182.94 189.40 17.58 o -7 -5 1 710.42 712.48 31.40 o -6 -5 1 976.57 916.89 24.84 o -5 -5 1 12.14 10.69 4.35 o -4 -5 1 712.01 635.76 17.01 o -3 -5 1 2800.61 2794.06 63.59 o -2 -5 1 607.61 491.48 10.31 o -1 -5 1 6009.58 6473.72 145.28 o 0 -5 1 18.54 15.57 3.01 o 1 -5 1 1.46 2.87 1.24 o 2 -5 1 3267.38 3361.54 105.00 o 3 -5 1 8.20 21.21 2.84 o 4 -5 1 3.22 2.43 1.60 o 5 -5 1 52.51 40.04 10.80 o 6 -5 1 86.39 62.52 7.79 o 7 -5 1 338.79 379.39 13.65 o 8 -5 1 128.74 123.79 12.06 o 9 -5 1 137.81 123.82 9.37 o -8 -4 1 332.97 332.55 14.55 o -7 -4 1 392.09 373.50 12.26 o -6 -4 1 6.13 4.16 5.53 o -5 -4 1 4053.43 4275.44 108.77 o -4 -4 1 1922.76 1896.47 36.14 o -3 -4 1 178.75 158.62 4.63 o -2 -4 1 723.15 644.76 15.45 o -1 -4 1 4924.08 5166.06 94.75 o 0 -4 1 5645.42 6187.02 196.94 o 1 -4 1 1026.86 1051.09 47.70 o 2 -4 1 1289.05 1247.18 171.57 o 3 -4 1 5927.15 6300.35 139.75 o 4 -4 1 2484.94 2748.44 62.50 o 5 -4 1 22.44 15.37 4.52 o 6 -4 1 157.31 99.23 6.36 o 7 -4 1 1301.43 1307.98 33.37 o 8 -4 1 328.66 308.20 13.09 o 9 -4 1 1.30 7.08 5.85 o -8 -3 1 227.51 249.04 11.28 o -7 -3 1 729.16 708.81 17.01 o -6 -3 1 14.19 14.03 3.75 o -5 -3 1 1571.35 1551.76 37.65 o -4 -3 1 656.57 688.67 18.15 o -3 -3 1 2627.04 2592.02 48.34 o -2 -3 1 3014.27 3200.11 71.94 o -1 -3 1 24.03 37.72 1.90 o 0 -3 1 7701.23 8464.88 268.28 o 1 -3 1 140.29 150.98 4.22 o 2 -3 1 645.03 667.69 23.11 o 3 -3 1 700.18 607.90 22.11 o 5 -3 1 8170.05 6164.34 374.54 o 6 -3 1 1231.02 1257.60 31.24 o 7 -3 1 118.04 117.25 7.58 o 8 -3 1 37.83 40.44 6.21 o 9 -3 1 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