#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019521.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_2019521 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.0182 _cell_length_b 8.1493 _cell_length_c 12.8767 _exptl_crystal_F_000 676.00 _reflns_d_resolution_high 0.7663 _cod_data_source_file gz3264Icsup4.hkl _cod_data_source_block Ic #BEGIN Tags that were not found in dictionaries: _shelx_title ' l0671g' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.65 _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+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -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 2 0 0 15012.28 15006.31 174.63 o 4 0 0 11761.38 11342.77 143.59 o 6 0 0 4562.20 4584.90 59.84 o 8 0 0 3552.00 3495.53 47.09 o 10 0 0 215.17 219.73 6.47 o 12 0 0 2049.43 2079.99 40.36 o 14 0 0 1253.46 1314.98 28.82 o 16 0 0 34.24 29.09 5.14 o 18 0 0 101.49 103.73 8.66 o 0 1 0 203.84 215.74 2.22 o 0 1 0 240.77 253.37 2.95 o 0 1 0 184.45 193.83 2.37 o 1 1 0 15230.77 15211.75 176.59 o 1 1 0 15155.57 15001.60 162.97 o 2 1 0 186.56 181.58 1.59 o 2 1 0 157.94 152.98 1.78 o 2 1 0 142.92 138.74 1.34 o 3 1 0 16042.95 15708.38 143.74 o 3 1 0 16079.46 15777.87 183.86 o 4 1 0 38.53 43.24 0.99 o 4 1 0 34.86 38.52 0.69 o 4 1 0 45.51 52.38 0.90 o 5 1 0 5472.59 5215.82 62.11 o 5 1 0 5181.36 5042.78 59.43 o 6 1 0 51.95 55.62 1.12 o 6 1 0 57.41 65.08 1.43 o 6 1 0 67.82 75.73 1.64 o 7 1 0 9663.13 9454.93 121.26 o 7 1 0 9616.94 9225.26 109.24 o 8 1 0 111.50 102.39 1.86 o 8 1 0 145.55 136.40 2.64 o 8 1 0 123.22 117.11 2.34 o 9 1 0 2462.28 2558.35 35.93 o 9 1 0 2632.47 2791.42 43.36 o 10 1 0 458.49 461.94 5.10 o 10 1 0 506.67 515.52 6.77 o 10 1 0 598.47 610.35 8.59 o 11 1 0 1117.46 1145.60 20.21 o 11 1 0 1205.90 1225.18 25.39 o 12 1 0 421.82 414.96 6.67 o 12 1 0 381.71 372.64 6.90 o 12 1 0 498.24 498.81 8.20 o 13 1 0 997.62 1008.13 18.80 o 13 1 0 993.41 1023.46 23.05 o 14 1 0 285.28 289.00 7.33 o 14 1 0 241.52 243.84 5.73 o 14 1 0 218.56 205.52 6.85 o 15 1 0 338.05 326.21 14.24 o 15 1 0 362.76 370.73 13.87 o 16 1 0 61.92 59.93 3.02 o 16 1 0 73.14 70.14 4.44 o 16 1 0 56.04 46.31 3.60 o 17 1 0 429.66 446.95 19.18 o 17 1 0 436.35 450.79 18.79 o 18 1 0 68.70 68.74 4.08 o 18 1 0 81.15 90.04 5.45 o 18 1 0 62.17 64.57 6.51 o 0 2 0 15973.38 15493.73 168.74 o 1 2 0 1126.35 1141.14 10.52 o 1 2 0 862.90 904.14 8.62 o 1 2 0 953.58 959.43 7.92 o 2 2 0 10396.77 10066.87 108.96 o 2 2 0 10866.45 10510.20 122.99 o 3 2 0 189.64 203.24 2.70 o 3 2 0 247.54 260.81 2.66 o 3 2 0 209.57 232.48 3.18 o 4 2 0 5908.91 5700.76 58.31 o 4 2 0 5949.73 5663.65 67.31 o 5 2 0 464.67 446.89 4.52 o 5 2 0 606.54 584.01 5.40 o 5 2 0 513.50 508.32 5.72 o 6 2 0 34624.77 34966.34 409.63 o 6 2 0 34317.18 33966.17 395.72 o 7 2 0 1329.00 1361.76 13.76 o 7 2 0 1734.75 1733.79 16.67 o 7 2 0 1468.65 1523.20 15.62 o 8 2 0 8086.95 8155.72 118.53 o 8 2 0 8211.45 8084.46 106.43 o 9 2 0 41.53 36.36 1.14 o 9 2 0 54.20 49.51 1.77 o 9 2 0 45.89 47.09 1.64 o 10 2 0 1537.48 1579.72 26.95 o 10 2 0 1514.25 1530.99 25.80 o 11 2 0 209.36 213.46 4.14 o 11 2 0 189.45 182.77 3.97 o 11 2 0 247.30 232.70 4.61 o 12 2 0 355.88 376.23 8.73 o 12 2 0 356.56 383.67 10.94 o 13 2 0 196.77 191.91 4.59 o 13 2 0 256.85 250.11 5.59 o 13 2 0 217.45 224.01 4.76 o 14 2 0 442.78 441.22 10.51 o 14 2 0 442.57 460.42 17.73 o 15 2 0 2.12 3.65 1.99 o 15 2 0 1.92 0.54 3.26 o 15 2 0 2.50 1.07 2.02 o 16 2 0 124.12 113.67 7.79 o 16 2 0 123.53 121.09 8.92 o 17 2 0 36.97 40.18 5.58 o 17 2 0 48.26 42.95 4.00 o 17 2 0 40.85 43.66 3.44 o 0 3 0 3150.84 3068.86 31.87 o 0 3 0 2851.23 2805.43 34.19 o 0 3 0 3721.74 3594.26 43.11 o 1 3 0 5103.59 4909.66 58.45 o 1 3 0 5354.00 5192.38 66.69 o 2 3 0 1328.35 1360.63 12.21 o 2 3 0 1202.04 1259.17 12.13 o 2 3 0 1569.03 1594.83 14.80 o 3 3 0 4282.11 4253.84 47.02 o 3 3 0 4378.51 4349.78 52.29 o 4 3 0 517.04 494.55 5.70 o 4 3 0 674.89 633.26 6.13 o 4 3 0 571.37 547.40 6.50 o 5 3 0 9135.55 8755.19 103.75 o 5 3 0 8929.10 8732.63 95.43 o 6 3 0 2038.97 2021.26 21.12 o 6 3 0 2253.23 2243.66 22.03 o 6 3 0 2661.49 2599.35 22.91 o 7 3 0 8202.88 8149.41 97.10 o 7 3 0 8287.48 8054.18 106.02 o 8 3 0 457.24 446.85 5.86 o 8 3 0 350.30 342.00 5.13 o 8 3 0 387.11 387.57 5.82 o 9 3 0 1922.96 1969.88 28.42 o 9 3 0 2010.27 2029.61 33.01 o 10 3 0 216.24 217.05 4.63 o 10 3 0 255.42 257.68 4.81 o 10 3 0 195.68 193.40 3.97 o 11 3 0 621.10 641.08 15.47 o 11 3 0 615.23 635.18 12.96 o 12 3 0 4.32 5.74 1.39 o 12 3 0 3.31 1.40 1.49 o 12 3 0 3.65 3.18 1.64 o 13 3 0 336.49 344.81 8.79 o 13 3 0 335.55 327.85 13.16 o 14 3 0 68.38 67.40 2.98 o 14 3 0 57.90 56.59 3.31 o 14 3 0 52.39 46.06 3.31 o 15 3 0 124.35 129.25 9.18 o 16 3 0 2.69 2.59 3.84 o 16 3 0 2.27 -1.36 2.13 o 16 3 0 2.06 3.52 3.62 o 17 3 0 71.02 71.93 7.75 o 0 4 0 35210.84 35415.26 445.44 o 1 4 0 3315.66 3229.05 29.02 o 1 4 0 2807.06 2735.68 23.73 o 1 4 0 2540.14 2533.13 22.38 o 2 4 0 9017.12 8764.22 112.13 o 2 4 0 9269.77 8902.84 105.33 o 3 4 0 491.45 516.61 5.60 o 3 4 0 580.50 595.88 5.99 o 3 4 0 444.72 464.10 5.68 o 4 4 0 3929.43 3849.71 46.70 o 4 4 0 3799.52 3725.44 50.30 o 5 4 0 1223.54 1221.50 12.75 o 5 4 0 1107.20 1110.80 12.72 o 5 4 0 1445.24 1432.22 13.94 o 6 4 0 2627.99 2763.17 34.39 o 6 4 0 2459.34 2539.49 35.66 o 7 4 0 1291.19 1311.28 14.90 o 7 4 0 1685.41 1674.71 16.33 o 7 4 0 1426.88 1426.83 16.86 o 8 4 0 1358.00 1351.23 18.14 o 8 4 0 1396.55 1401.20 21.63 o 9 4 0 18.99 20.41 1.27 o 9 4 0 16.08 16.91 1.60 o 9 4 0 14.55 14.10 1.69 o 10 4 0 562.62 598.72 11.87 o 10 4 0 576.88 584.35 12.23 o 11 4 0 5.22 2.77 1.09 o 11 4 0 4.42 2.31 1.43 o 11 4 0 4.00 5.36 1.55 o 12 4 0 1046.39 1043.61 19.88 o 13 4 0 67.74 67.94 3.74 o 13 4 0 57.35 57.62 3.18 o 13 4 0 51.89 42.91 5.33 o 14 4 0 339.04 339.44 10.54 o 15 4 0 2.35 3.49 2.16 o 15 4 0 2.78 3.83 4.12 o 15 4 0 2.13 2.52 2.51 o 16 4 0 7.56 7.16 5.58 o 0 5 0 4046.61 4064.72 55.04 o 0 5 0 4471.84 4451.63 59.52 o 0 5 0 5282.08 5206.61 76.47 o 1 5 0 7925.75 7700.42 101.13 o 1 5 0 7965.65 7780.14 112.75 o 2 5 0 1230.79 1242.73 12.96 o 2 5 0 1113.75 1137.36 11.83 o 2 5 0 1453.79 1490.42 16.25 o 3 5 0 2952.28 3013.63 45.95 o 3 5 0 2953.83 3016.41 41.64 o 4 5 0 545.77 546.25 6.65 o 4 5 0 644.66 659.03 7.28 o 4 5 0 493.88 503.79 7.03 o 5 5 0 235.22 222.93 5.34 o 5 5 0 245.74 234.22 4.29 o 6 5 0 331.52 329.34 4.38 o 6 5 0 253.98 253.60 4.72 o 6 5 0 280.67 278.97 3.95 o 7 5 0 1142.23 1170.63 17.39 o 7 5 0 1075.71 1053.76 17.18 o 8 5 0 453.99 460.33 7.15 o 8 5 0 384.35 405.43 6.46 o 8 5 0 347.80 372.17 6.54 o 9 5 0 310.26 309.33 7.82 o 9 5 0 286.99 299.42 10.26 o 10 5 0 164.17 162.31 4.32 o 10 5 0 148.56 139.47 4.87 o 10 5 0 193.92 196.35 4.62 o 11 5 0 332.31 348.14 8.78 o 11 5 0 329.18 326.02 12.85 o 12 5 0 410.87 420.82 8.75 o 12 5 0 371.80 364.07 15.54 o 12 5 0 485.31 471.01 13.02 o 13 5 0 298.87 312.99 10.05 o 14 5 0 460.38 460.18 10.89 o 14 5 0 543.79 549.65 15.11 o 14 5 0 416.60 420.98 17.90 o 15 5 0 194.48 202.58 12.09 o 16 5 0 5.01 2.93 4.65 o 16 5 0 4.24 6.05 3.23 o 16 5 0 3.84 8.18 2.97 o 0 6 0 1756.59 1782.77 29.33 o 1 6 0 981.32 1049.13 13.12 o 1 6 0 1084.44 1124.25 13.81 o 1 6 0 1280.93 1314.42 15.97 o 2 6 0 1464.04 1432.28 21.72 o 2 6 0 1402.27 1421.31 24.26 o 3 6 0 33.16 29.10 1.44 o 3 6 0 28.08 24.85 1.07 o 3 6 0 25.41 23.50 1.38 o 4 6 0 1310.73 1275.32 18.83 o 4 6 0 1332.65 1332.05 20.80 o 5 6 0 484.53 497.16 7.00 o 5 6 0 572.32 597.32 7.93 o 5 6 0 438.45 451.37 6.60 o 6 6 0 1890.26 1921.40 31.98 o 6 6 0 1806.72 1830.46 33.47 o 7 6 0 1761.59 1765.39 21.96 o 7 6 0 1594.08 1640.08 22.94 o 7 6 0 2080.76 2104.21 28.31 o 8 6 0 1010.99 991.06 20.90 o 8 6 0 1013.81 1036.95 26.75 o 9 6 0 194.65 192.65 4.27 o 9 6 0 229.92 232.74 5.66 o 9 6 0 176.14 189.39 4.95 o 10 6 0 413.20 417.42 11.98 o 10 6 0 397.46 407.92 15.66 o 11 6 0 533.21 567.15 15.12 o 11 6 0 589.24 605.16 11.27 o 11 6 0 696.00 707.67 18.26 o 12 6 0 124.44 126.56 6.06 o 13 6 0 542.05 557.04 15.40 o 13 6 0 458.90 486.51 11.08 o 13 6 0 415.26 460.22 19.19 o 14 6 0 8.29 5.61 3.39 o 15 6 0 5.43 5.05 3.04 o 15 6 0 4.91 0.24 3.97 o 15 6 0 6.41 5.95 4.22 o 0 7 0 514.19 536.59 11.31 o 0 7 0 671.17 680.88 19.11 o 0 7 0 568.22 574.15 13.96 o 1 7 0 573.81 610.52 17.46 o 1 7 0 593.94 635.98 18.04 o 2 7 0 762.23 788.63 15.15 o 2 7 0 645.31 653.83 10.30 o 2 7 0 583.95 604.99 8.76 o 3 7 0 312.22 312.90 8.35 o 3 7 0 288.28 286.48 7.41 o 4 7 0 564.20 567.02 8.39 o 4 7 0 736.45 752.31 11.25 o 4 7 0 623.48 628.34 11.65 o 5 7 0 998.77 979.73 20.58 o 5 7 0 1005.79 978.08 19.47 o 6 7 0 1174.51 1213.28 19.94 o 6 7 0 1062.83 1131.92 15.53 o 6 7 0 1387.32 1448.26 22.46 o 7 7 0 1109.02 1090.29 26.31 o 7 7 0 1033.21 1080.26 36.43 o 8 7 0 443.18 435.73 10.43 o 8 7 0 401.03 417.38 9.19 o 8 7 0 523.47 533.67 11.62 o 9 7 0 411.91 409.78 12.01 o 9 7 0 413.01 397.71 15.87 o 10 7 0 168.78 172.45 5.42 o 10 7 0 186.52 199.31 7.12 o 10 7 0 220.31 226.67 6.40 o 11 7 0 134.64 144.00 6.57 o 12 7 0 11.05 16.75 5.00 o 12 7 0 12.21 14.05 3.04 o 12 7 0 14.42 18.37 3.20 o 13 7 0 72.49 73.75 5.30 o 0 8 0 920.18 878.94 30.79 o 1 8 0 684.82 703.75 18.06 o 1 8 0 579.77 577.13 16.85 o 1 8 0 524.64 515.31 8.14 o 2 8 0 329.57 311.18 13.84 o 2 8 0 327.38 299.91 13.22 o 3 8 0 641.31 649.99 10.08 o 3 8 0 837.11 845.71 16.67 o 3 8 0 708.70 711.89 17.43 o 4 8 0 397.05 384.62 10.43 o 4 8 0 412.57 389.04 11.39 o 5 8 0 723.66 740.25 15.32 o 5 8 0 612.66 626.77 15.95 o 5 8 0 554.40 576.91 11.06 o 6 8 0 340.13 343.61 10.50 o 6 8 0 365.93 355.80 15.02 o 7 8 0 587.93 603.88 13.06 o 7 8 0 450.41 471.95 10.87 o 7 8 0 497.75 496.01 13.53 o 8 8 0 37.13 29.99 3.64 o 8 8 0 38.65 38.35 5.27 o 9 8 0 41.87 43.08 3.06 o 9 8 0 35.45 34.91 3.60 o 9 8 0 32.08 33.19 2.88 o 10 8 0 459.88 466.22 13.73 o 11 8 0 1.21 5.06 2.69 o 11 8 0 1.58 2.00 2.69 o 11 8 0 1.34 3.83 2.72 o 0 9 0 1199.65 1279.18 30.55 o 0 9 0 1565.91 1642.44 54.73 o 1 9 0 309.06 288.63 13.88 o 1 9 0 287.98 292.67 13.86 o 2 9 0 674.22 687.96 14.34 o 2 9 0 516.52 531.80 9.83 o 3 9 0 159.28 158.61 9.99 o 3 9 0 159.32 161.20 6.31 o 4 9 0 648.82 708.50 18.69 o 4 9 0 497.06 532.07 12.11 o 4 9 0 549.30 554.93 20.79 o 5 9 0 142.18 132.24 8.82 o 5 9 0 136.35 122.61 8.84 o 6 9 0 15.58 15.15 2.49 o 6 9 0 17.22 18.24 4.27 o 6 9 0 20.34 18.95 2.54 o 7 9 0 479.31 502.38 14.40 o 7 9 0 495.17 507.08 20.30 o 8 9 0 43.19 49.35 3.45 o 8 9 0 33.09 36.36 3.08 o 8 9 0 36.56 40.52 5.56 o 9 9 0 91.12 89.55 5.78 o 0 10 0 173.43 147.64 9.97 o 1 10 0 208.77 211.85 6.65 o 1 10 0 272.51 267.35 7.45 o 2 10 0 7.16 3.48 5.21 o 2 10 0 7.54 4.20 4.74 o 3 10 0 147.58 149.81 5.57 o 3 10 0 192.64 193.58 8.01 o 4 10 0 76.38 72.26 7.58 o 4 10 0 75.61 71.96 7.90 o 5 10 0 51.81 48.68 3.63 o 5 10 0 67.63 60.38 4.77 o -2 0 -1 4237.09 4142.53 45.65 o 2 0 1 4313.70 4179.64 45.26 o -4 0 -1 19448.65 19768.04 248.11 o 4 0 1 19410.82 19604.31 248.08 o -6 0 -1 2651.15 2805.65 37.40 o 6 0 1 2630.32 2776.74 37.37 o -8 0 -1 3381.13 3438.21 46.44 o 8 0 1 3402.21 3443.24 52.05 o -10 0 -1 1741.47 1738.24 25.82 o 10 0 1 1796.49 1772.71 33.73 o -12 0 -1 1247.57 1216.66 22.13 o 12 0 1 1329.00 1332.93 27.00 o -14 0 -1 872.43 912.66 21.85 o 14 0 1 858.20 932.04 25.72 o -16 0 -1 393.50 410.95 17.77 o 16 0 1 423.79 447.46 18.21 o -18 0 -1 131.95 136.38 9.83 o 18 0 1 153.49 152.50 10.25 o -1 -1 -1 4203.17 4114.58 46.14 o -1 -1 -1 4185.37 4119.19 44.97 o 1 1 1 4290.48 4178.51 42.85 o 1 1 1 4278.29 4176.95 44.96 o -2 -1 -1 45.16 44.76 0.69 o -2 -1 -1 53.35 51.68 0.71 o -2 -1 -1 40.87 40.49 0.60 o 2 1 1 55.41 52.29 0.70 o 2 1 1 42.45 40.85 0.61 o 2 1 1 46.91 44.96 0.75 o -3 -1 -1 626.69 623.68 8.38 o -3 -1 -1 599.37 606.47 6.88 o 3 1 1 601.95 607.50 6.87 o 3 1 1 629.39 621.78 9.25 o -4 -1 -1 47.67 49.27 0.78 o -4 -1 -1 62.22 63.29 0.97 o -4 -1 -1 52.68 56.09 1.23 o 4 1 1 60.74 63.10 1.25 o 4 1 1 51.43 53.12 1.09 o 4 1 1 46.54 46.92 0.83 o -5 -1 -1 3306.16 3366.75 38.07 o -5 -1 -1 3419.40 3407.74 42.09 o 5 1 1 3505.27 3585.44 45.93 o 5 1 1 3393.41 3509.77 45.00 o -6 -1 -1 292.19 290.90 3.15 o -6 -1 -1 322.89 326.82 3.87 o -6 -1 -1 381.39 383.35 4.25 o 6 1 1 277.81 277.81 3.29 o 6 1 1 362.62 363.80 4.91 o 6 1 1 307.00 316.24 3.84 o -7 -1 -1 2061.49 1999.24 26.25 o -7 -1 -1 2025.08 2020.55 28.64 o 7 1 1 2120.93 2094.41 28.69 o 7 1 1 2159.19 2150.38 29.04 o -8 -1 -1 1414.75 1391.51 14.05 o -8 -1 -1 1083.84 1070.35 10.61 o -8 -1 -1 1197.73 1215.51 12.91 o 8 1 1 1222.44 1223.86 12.95 o 8 1 1 1443.93 1435.94 15.74 o 8 1 1 1106.19 1093.86 11.28 o -9 -1 -1 1887.79 1901.08 30.76 o -9 -1 -1 1847.32 1852.20 27.01 o 9 1 1 1884.97 1884.01 30.76 o 9 1 1 1844.91 1890.03 35.24 o -10 -1 -1 182.01 171.56 2.41 o -10 -1 -1 237.58 236.93 4.31 o -10 -1 -1 201.14 208.26 3.58 o 10 1 1 228.12 228.20 4.51 o 10 1 1 193.13 192.29 3.54 o 10 1 1 174.76 174.76 2.61 o -11 -1 -1 766.75 783.69 15.96 o -11 -1 -1 746.02 757.50 14.58 o 11 1 1 777.84 796.69 14.79 o 11 1 1 797.09 821.23 18.25 o -12 -1 -1 92.36 90.28 2.76 o -12 -1 -1 83.58 80.79 2.18 o -12 -1 -1 109.10 111.05 3.10 o 12 1 1 85.39 80.48 1.93 o 12 1 1 94.36 90.08 2.77 o 12 1 1 111.46 115.24 3.20 o -13 -1 -1 996.84 1023.52 23.64 o -13 -1 -1 1039.17 1099.31 24.25 o 13 1 1 1012.50 1068.70 19.61 o 13 1 1 1054.74 1066.10 24.09 o -14 -1 -1 139.62 138.28 4.94 o -14 -1 -1 118.20 122.86 3.84 o -14 -1 -1 106.96 100.39 3.57 o 14 1 1 141.89 142.46 4.08 o 14 1 1 108.70 104.70 4.52 o 14 1 1 120.12 119.69 3.73 o -15 -1 -1 860.02 887.76 31.30 o -15 -1 -1 860.34 901.22 26.07 o 15 1 1 885.98 895.41 25.92 o 15 1 1 885.21 885.93 31.40 o -16 -1 -1 101.57 102.61 3.80 o -16 -1 -1 91.91 86.58 4.67 o -16 -1 -1 119.97 124.35 5.75 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