#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:52:36 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181893 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/93/2239338.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_2239338 _cell_angle_alpha 90.000 _cell_angle_beta 103.063 _cell_angle_gamma 90.000 _cell_length_a 16.6651 _cell_length_b 8.3464 _cell_length_c 11.4710 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file vn2082Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 41071.30 32186.52 4856.46 o 3 0 0 12532.12 12157.04 814.70 o 4 0 0 266.60 225.49 8.72 o 5 0 0 1899.79 1857.63 55.96 o 6 0 0 1798.88 1574.82 48.54 o 7 0 0 11132.91 10810.18 494.36 o 8 0 0 198.56 152.45 11.65 o 9 0 0 10620.86 10226.37 405.85 o 10 0 0 4627.48 4746.72 140.32 o 11 0 0 4090.22 4249.93 127.09 o 12 0 0 6322.33 6392.95 187.86 o 13 0 0 550.76 668.63 26.78 o 14 0 0 4165.86 4733.81 203.07 o 15 0 0 876.24 888.01 48.00 o 16 0 0 1461.29 1540.20 74.74 o 17 0 0 162.47 205.71 19.41 o 18 0 0 734.11 764.70 44.07 o 19 0 0 742.84 814.54 47.30 o 1 1 0 17087.66 16946.08 868.62 o 2 1 0 7888.47 8101.53 303.44 o 3 1 0 13540.91 13862.96 747.64 o 4 1 0 78.18 136.80 4.66 o 5 1 0 2659.71 2915.18 67.77 o 6 1 0 9035.44 9301.53 185.10 o 7 1 0 816.23 822.72 18.95 o 8 1 0 3910.81 3799.21 77.74 o 9 1 0 105.52 105.02 6.26 o 10 1 0 5098.60 5173.55 105.95 o 11 1 0 2634.87 2762.52 58.89 o 12 1 0 1843.80 1936.32 42.99 o 13 1 0 2478.77 2569.30 55.82 o 14 1 0 249.48 269.74 12.40 o 15 1 0 1147.23 1164.01 34.40 o 16 1 0 15.94 33.21 8.90 o 17 1 0 1601.21 1638.56 46.40 o 18 1 0 81.93 114.91 12.06 o 19 1 0 294.63 320.51 18.43 o 0 2 0 676.77 536.25 17.53 o 1 2 0 1396.93 1524.95 37.25 o 2 2 0 1247.59 1390.35 33.84 o 3 2 0 746.61 781.93 19.81 o 4 2 0 4019.34 4078.47 81.77 o 5 2 0 3142.41 2947.62 59.71 o 6 2 0 2.61 1.04 1.71 o 7 2 0 1881.49 1751.69 42.58 o 8 2 0 83.29 49.06 4.45 o 9 2 0 727.30 742.42 20.66 o 10 2 0 159.22 150.48 6.41 o 11 2 0 706.79 720.36 18.51 o 12 2 0 464.87 492.74 17.30 o 13 2 0 405.69 433.32 13.31 o 14 2 0 319.36 334.31 11.74 o 15 2 0 20.37 12.67 4.84 o 16 2 0 93.43 87.27 8.15 o 17 2 0 0.86 2.36 4.55 o 18 2 0 130.72 153.24 13.71 o 19 2 0 6.96 10.21 5.76 o 1 3 0 895.70 880.72 19.63 o 2 3 0 42.94 56.45 3.87 o 3 3 0 2300.33 2441.64 58.93 o 4 3 0 2551.82 2513.00 77.52 o 5 3 0 230.30 269.40 11.59 o 6 3 0 1211.85 1318.30 28.26 o 7 3 0 8.77 3.69 1.55 o 8 3 0 1170.59 1211.43 26.70 o 9 3 0 59.34 87.85 8.09 o 10 3 0 546.04 546.09 14.35 o 11 3 0 130.62 124.37 6.82 o 12 3 0 224.89 193.60 9.48 o 13 3 0 385.53 313.79 17.24 o 14 3 0 6.05 4.11 3.21 o 15 3 0 488.73 426.62 17.60 o 16 3 0 10.67 8.95 5.00 o 17 3 0 94.00 81.45 8.51 o 18 3 0 14.07 21.81 5.96 o 0 4 0 12595.94 12765.66 363.90 o 1 4 0 114.30 106.32 6.62 o 2 4 0 10400.47 10296.56 207.74 o 3 4 0 3078.58 3120.79 75.36 o 4 4 0 2682.31 2700.55 85.54 o 5 4 0 4343.74 4118.23 85.32 o 6 4 0 540.18 553.13 18.16 o 7 4 0 4085.83 3848.71 78.56 o 8 4 0 32.51 26.62 2.79 o 9 4 0 5036.42 5067.88 103.01 o 10 4 0 1513.45 1434.82 39.26 o 11 4 0 902.29 915.74 27.10 o 12 4 0 3190.12 3141.65 79.72 o 13 4 0 76.50 85.03 7.85 o 14 4 0 1840.89 1708.55 88.74 o 15 4 0 6.40 11.96 7.31 o 16 4 0 749.22 749.90 25.69 o 17 4 0 39.00 39.83 10.22 o 18 4 0 585.22 655.77 32.17 o 1 5 0 12665.09 12858.41 259.73 o 2 5 0 455.79 493.12 33.40 o 3 5 0 6548.81 6232.52 189.80 o 4 5 0 950.35 842.98 27.80 o 5 5 0 1104.02 1061.83 35.84 o 6 5 0 3684.13 3597.29 75.79 o 7 5 0 594.70 621.67 16.08 o 8 5 0 3713.17 3763.56 79.69 o 9 5 0 417.54 395.01 23.28 o 10 5 0 2255.74 2229.75 49.94 o 11 5 0 1857.82 1827.31 42.19 o 12 5 0 1364.02 1267.54 31.60 o 13 5 0 2038.36 2011.42 70.21 o 14 5 0 428.36 396.58 21.78 o 15 5 0 1372.96 1151.07 99.03 o 16 5 0 0.08 0.53 6.16 o 17 5 0 831.77 757.83 35.32 o 0 6 0 12388.21 12848.60 368.57 o 1 6 0 116.98 138.88 13.26 o 2 6 0 4367.52 4389.56 91.74 o 3 6 0 2043.82 2050.31 45.10 o 4 6 0 1140.14 1126.34 38.80 o 5 6 0 1447.91 1502.04 39.66 o 6 6 0 323.50 317.01 10.48 o 7 6 0 2219.77 2337.72 51.50 o 8 6 0 0.07 17.47 3.43 o 9 6 0 2129.00 2118.17 47.71 o 10 6 0 483.54 530.05 19.33 o 11 6 0 857.20 835.30 40.19 o 12 6 0 878.21 860.07 71.01 o 13 6 0 224.90 210.36 15.85 o 14 6 0 688.34 661.70 31.43 o 15 6 0 31.93 25.80 8.54 o 1 7 0 54.50 62.86 5.16 o 2 7 0 360.95 323.69 10.83 o 3 7 0 133.88 164.59 7.65 o 4 7 0 2.59 7.87 2.93 o 5 7 0 92.09 102.75 7.33 o 6 7 0 0.41 1.68 2.75 o 7 7 0 128.11 129.75 8.82 o 8 7 0 62.02 56.55 6.70 o 9 7 0 18.61 15.94 5.09 o 10 7 0 265.40 240.00 15.86 o 11 7 0 20.66 23.43 7.73 o 12 7 0 45.20 41.54 8.70 o 13 7 0 14.03 14.66 6.81 o 14 7 0 2.35 2.78 6.68 o 0 8 0 623.10 660.22 26.12 o 1 8 0 92.15 93.40 6.63 o 2 8 0 775.70 759.38 20.48 o 3 8 0 71.90 77.15 7.67 o 4 8 0 271.57 259.29 18.41 o 5 8 0 169.49 165.96 12.57 o 6 8 0 147.56 156.30 9.99 o 7 8 0 209.37 207.98 11.80 o 8 8 0 19.92 20.32 5.34 o 9 8 0 328.71 351.87 19.72 o 10 8 0 140.84 136.61 12.89 o 11 8 0 72.74 68.16 10.39 o 12 8 0 146.31 148.21 14.61 o 1 9 0 1752.88 1796.24 59.54 o 2 9 0 80.15 80.60 11.68 o 3 9 0 1004.45 1133.91 36.98 o 4 9 0 454.45 508.23 19.19 o 5 9 0 293.71 276.63 29.77 o 6 9 0 728.63 733.63 33.58 o 7 9 0 5.15 8.40 5.94 o 8 9 0 726.08 740.47 31.92 o 0 10 0 1147.36 1206.71 62.28 o 1 10 0 46.24 68.31 23.60 o 2 10 0 962.19 989.46 37.82 o -19 1 1 263.82 278.94 19.41 o -18 1 1 430.43 485.46 46.29 o -17 1 1 35.61 37.45 7.53 o -16 1 1 757.88 891.98 28.15 o -15 1 1 367.67 411.75 16.11 o -14 1 1 1078.96 1193.55 34.58 o -13 1 1 344.42 365.64 14.12 o -12 1 1 1062.20 1074.62 30.86 o -11 1 1 1515.31 1493.17 39.86 o -10 1 1 2321.24 2292.79 58.08 o -9 1 1 5733.57 5723.01 137.01 o -8 1 1 3.49 7.30 1.92 o -7 1 1 5686.15 5373.29 143.08 o -6 1 1 1495.76 1640.79 34.60 o -5 1 1 3367.36 3025.57 61.36 o -4 1 1 2302.85 2154.29 97.78 o -3 1 1 1764.44 1788.36 52.16 o -2 1 1 13029.51 13085.47 370.87 o -1 1 1 631.43 613.51 16.64 o 0 1 1 13351.05 14230.82 467.04 o 1 1 1 1254.05 1274.15 23.87 o 2 1 1 375.86 374.36 8.54 o 3 1 1 3277.20 3303.18 66.44 o 4 1 1 126.37 107.68 4.45 o 5 1 1 4881.39 4816.65 97.05 o 6 1 1 80.88 81.50 10.37 o 7 1 1 5273.13 5139.05 119.73 o 8 1 1 2759.68 2648.33 64.08 o 9 1 1 2656.01 2540.66 54.08 o 10 1 1 1247.30 1112.31 26.49 o 11 1 1 343.01 372.14 11.89 o 12 1 1 1517.63 1528.76 69.81 o 13 1 1 526.17 522.64 18.40 o 14 1 1 1232.52 1361.93 41.64 o 15 1 1 5.67 6.05 3.86 o 16 1 1 350.98 384.75 16.28 o 17 1 1 358.69 343.71 15.78 o 18 1 1 114.42 125.60 10.62 o 19 1 1 289.59 281.15 18.23 o -19 2 1 512.80 497.64 19.94 o -18 2 1 142.42 149.92 11.14 o -17 2 1 1758.45 1819.80 50.72 o -16 2 1 47.12 41.90 6.32 o -15 2 1 1892.63 1945.30 52.58 o -14 2 1 817.46 806.99 25.51 o -13 2 1 559.14 597.92 20.22 o -12 2 1 3840.54 3801.60 94.25 o -11 2 1 478.35 501.87 13.86 o -10 2 1 4663.68 4516.76 92.70 o -9 2 1 174.54 162.22 7.01 o -8 2 1 16305.93 15820.60 389.03 o -7 2 1 1.39 10.97 2.13 o -6 2 1 14675.88 14517.17 287.68 o -5 2 1 12295.85 12817.31 253.76 o -4 2 1 6407.26 6524.74 129.87 o -3 2 1 7882.48 8064.08 162.65 o -2 2 1 3.30 8.50 1.85 o -1 2 1 1110.16 1456.62 35.45 o 0 2 1 107.48 101.48 6.07 o 1 2 1 5443.62 5272.51 106.43 o 2 2 1 11171.37 11009.34 220.67 o 3 2 1 51147.91 51112.20 1967.87 o 4 2 1 15011.46 14909.31 294.47 o 5 2 1 3950.28 4015.19 81.06 o 6 2 1 21854.60 22344.43 657.06 o 7 2 1 148.94 168.92 15.23 o 8 2 1 6961.27 7008.59 140.79 o 9 2 1 1052.94 1057.68 24.16 o 10 2 1 4834.46 4567.55 93.74 o 11 2 1 1497.72 1454.25 38.10 o 12 2 1 1734.46 1591.40 41.84 o 13 2 1 2262.68 2165.55 55.23 o 14 2 1 33.28 37.30 4.71 o 15 2 1 2970.93 3043.90 66.32 o 16 2 1 315.99 349.00 15.58 o 17 2 1 1239.74 1278.02 38.02 o 18 2 1 296.51 351.94 16.52 o -19 3 1 235.79 247.39 13.79 o -18 3 1 822.51 853.90 33.25 o -17 3 1 157.14 162.04 11.23 o -16 3 1 1865.59 1928.96 72.50 o -15 3 1 43.23 40.25 6.43 o -14 3 1 2481.71 2324.29 61.45 o -13 3 1 678.66 623.01 22.76 o -12 3 1 85.38 87.14 7.12 o -11 3 1 5792.78 5516.51 122.72 o -10 3 1 440.49 476.25 18.61 o -9 3 1 11529.27 10829.85 238.36 o -8 3 1 1.16 15.70 2.80 o -7 3 1 16715.28 16633.52 377.06 o -6 3 1 4677.61 4426.04 106.26 o -5 3 1 11895.97 12807.28 227.08 o -4 3 1 14566.48 14265.90 409.82 o -3 3 1 2065.52 2229.44 53.70 o -2 3 1 9449.06 9500.11 191.44 o -1 3 1 143.45 115.09 7.94 o 0 3 1 11494.87 11579.75 270.29 o 1 3 1 2495.49 2532.59 84.08 o 2 3 1 15141.77 15143.15 359.04 o 3 3 1 42814.79 44487.33 893.73 o 4 3 1 4350.44 4510.59 163.11 o 5 3 1 22328.65 22891.97 459.40 o 6 3 1 601.03 599.76 22.05 o 7 3 1 3344.50 3313.94 67.99 o 8 3 1 382.27 428.20 11.37 o 9 3 1 7116.77 7085.16 142.87 o 10 3 1 323.19 338.76 10.09 o 11 3 1 995.95 963.09 23.23 o 12 3 1 2397.14 2246.67 64.64 o 13 3 1 122.88 106.05 6.62 o 14 3 1 1932.13 1838.65 70.14 o 15 3 1 79.82 84.88 8.14 o 16 3 1 1136.27 1217.38 36.50 o 17 3 1 229.63 230.92 12.80 o 18 3 1 626.15 638.05 34.98 o -18 4 1 55.49 61.41 9.90 o -17 4 1 455.16 474.43 19.34 o -16 4 1 6.11 -2.42 4.48 o -15 4 1 608.77 501.13 42.99 o -14 4 1 871.25 734.02 31.48 o -13 4 1 191.75 175.55 13.35 o -12 4 1 722.83 656.43 27.60 o -11 4 1 204.76 173.62 22.32 o -10 4 1 122.91 105.33 9.94 o -9 4 1 37.11 33.33 4.13 o -8 4 1 2536.00 2546.16 53.22 o -7 4 1 29.70 22.39 2.82 o -6 4 1 1263.60 1301.26 29.44 o -5 4 1 1349.16 1352.70 30.21 o -4 4 1 2579.20 2621.77 55.25 o -3 4 1 1068.66 1105.44 24.98 o -2 4 1 52.58 47.15 6.70 o -1 4 1 2754.62 2713.44 56.87 o 0 4 1 2.63 0.86 1.43 o 1 4 1 3063.65 3072.95 74.13 o 2 4 1 1200.32 1181.14 30.32 o 3 4 1 4573.60 4780.71 98.06 o 4 4 1 279.43 287.84 10.75 o 5 4 1 149.92 158.44 6.82 o 6 4 1 3873.04 3925.98 81.54 o 7 4 1 212.83 197.61 6.01 o 8 4 1 1399.64 1374.54 27.25 o 9 4 1 192.20 206.11 6.62 o 10 4 1 1077.76 1175.59 27.26 o 11 4 1 206.64 214.38 8.19 o 12 4 1 890.73 889.92 26.95 o 13 4 1 635.45 621.54 32.21 o 14 4 1 86.49 85.06 10.60 o 15 4 1 857.23 799.42 34.40 o 16 4 1 71.41 73.12 11.14 o 17 4 1 224.79 242.74 18.49 o -17 5 1 4.44 1.62 6.86 o -16 5 1 8.11 3.39 7.27 o -15 5 1 5.57 1.93 4.57 o -14 5 1 4.37 12.33 5.93 o -13 5 1 3.04 6.73 4.00 o -12 5 1 46.14 42.12 6.65 o -11 5 1 0.63 7.91 3.09 o -10 5 1 76.87 83.01 6.65 o -9 5 1 52.01 37.62 6.16 o -8 5 1 4.81 7.63 2.99 o -7 5 1 28.77 41.41 3.78 o -6 5 1 315.58 291.54 9.42 o -5 5 1 8.30 25.13 2.91 o -4 5 1 51.02 68.46 8.47 o -3 5 1 361.88 413.27 11.66 o -2 5 1 104.13 88.94 4.93 o -1 5 1 380.01 351.41 10.44 o 0 5 1 185.42 174.04 6.60 o 1 5 1 400.50 431.11 13.81 o 2 5 1 285.22 270.70 10.75 o 3 5 1 251.78 276.81 8.59 o 4 5 1 8.95 9.69 2.08 o 5 5 1 1.68 4.14 1.79 o 6 5 1 0.53 2.03 2.01 o 7 5 1 50.23 62.47 3.70 o 8 5 1 226.16 253.10 8.42 o 9 5 1 50.88 61.45 4.04 o 10 5 1 31.69 43.23 7.44 o 11 5 1 154.20 170.36 12.74 o 12 5 1 0.05 3.31 5.43 o 13 5 1 76.26 57.96 9.63 o 14 5 1 2.95 3.66 6.06 o 15 5 1 1.04 0.90 5.89 o 16 5 1 19.50 18.36 9.05 o -16 6 1 0.15 -0.29 8.40 o -15 6 1 466.05 422.09 49.21 o -14 6 1 190.20 154.18 14.61 o -13 6 1 308.35 292.92 17.94 o -12 6 1 831.00 809.77 22.65 o -11 6 1 77.68 95.47 9.45 o -10 6 1 1014.57 929.61 27.69 o -9 6 1 77.48 117.08 7.94 o -8 6 1 945.22 971.67 28.14 o -7 6 1 44.06 49.27 7.56 o -6 6 1 2963.39 3044.82 65.53 o -5 6 1 256.84 272.85 16.82 o -4 6 1 743.56 741.68 25.47 o -3 6 1 2024.37 2035.88 44.93 o -2 6 1 440.06 440.69 27.30 o -1 6 1 2756.19 2853.81 61.13 o 0 6 1 132.61 84.17 8.00 o 1 6 1 2504.23 2539.32 66.38 o 2 6 1 845.91 827.39 40.42 o 3 6 1 624.43 625.71 33.41 o 4 6 1 3080.88 3175.25 67.63 o 5 6 1 430.56 461.71 30.85 o 6 6 1 1923.52 2062.18 45.57 o 7 6 1 85.99 101.01 15.12 o 8 6 1 1159.30 1140.98 32.78 o 9 6 1 5.59 10.31 4.07 o 10 6 1 627.32 616.90 26.62 o 11 6 1 434.02 436.91 21.92 o 12 6 1 382.32 360.14 26.54 o 13 6 1 678.30 703.00 31.29 o 14 6 1 5.31 7.59 6.81 o 15 6 1 522.47 525.86 27.22 o -14 7 1 641.16 620.97 30.19 o -13 7 1 289.79 294.58 19.43 o -12 7 1 712.78 735.97 59.62 o -11 7 1 1727.48 1852.51 52.16 o -10 7 1 214.99 231.52 24.53 o -9 7 1 3511.42 3579.73 89.97 o -8 7 1 10.63 28.50 5.99 o -7 7 1 2731.49 2648.59 58.51 o -6 7 1 559.58 590.33 31.98 o -5 7 1 1622.81 1526.74 41.41 o -4 7 1 1788.08 1755.45 40.11 o -3 7 1 919.64 965.95 36.72 o -2 7 1 2323.53 2311.53 54.16 o -1 7 1 17.81 14.64 5.69 o 0 7 1 2881.78 3044.76 65.80 o 1 7 1 1544.32 1554.60 55.50 o 2 7 1 1863.89 1842.81 72.03 o 3 7 1 2324.47 2288.17 50.54 o 4 7 1 1151.95 1226.71 54.51 o 5 7 1 3102.63 3059.11 77.01 o 6 7 1 65.20 96.80 10.03 o 7 7 1 2347.66 2374.92 61.79 o 8 7 1 304.12 306.23 38.19 o 9 7 1 1424.87 1518.88 53.34 o 10 7 1 755.37 748.23 61.90 o 11 7 1 663.30 687.37 62.52 o 12 7 1 873.19 875.62 52.19 o 13 7 1 23.23 27.53 8.37 o -12 8 1 406.58 401.13 35.60 o -11 8 1 161.47 156.45 14.14 o -10 8 1 1075.55 1074.45 33.93 o -9 8 1 45.28 31.39 12.28 o -8 8 1 1656.16 1714.51 58.50 o -7 8 1 241.88 269.73 27.17 o -6 8 1 1690.73 1707.33 46.79 o -5 8 1 1152.10 1208.79 29.99 o -4 8 1 374.31 387.43 20.56 o -3 8 1 1157.69 1196.15 29.62 o -2 8 1 108.43 85.05 6.30 o -1 8 1 827.88 830.49 22.04 o 0 8 1 15.29 6.28 3.94 o 1 8 1 1084.73 1054.68 31.07 o 2 8 1 480.35 475.32 21.75 o 3 8 1 1557.83 1538.19 42.50 o 4 8 1 1230.94 1229.97 35.59 o 5 8 1 725.16 757.08 41.39 o 6 8 1 1816.90 1789.50 60.38 o 7 8 1 12.16 23.82 7.53 o 8 8 1 1756.22 1672.98 64.70 o 9 8 1 196.16 210.12 26.85 o 10 8 1 759.71 751.40 32.36 o 11 8 1 430.86 420.51 26.87 o -9 9 1 210.55 210.53 15.20 o -8 9 1 2.55 -0.96 4.07 o -7 9 1 655.98 711.53 24.90 o -6 9 1 69.74 88.44 8.91 o -5 9 1 399.70 428.99 17.53 o -4 9 1 453.46 463.16 21.71 o -3 9 1 33.37 44.62 8.23 o -2 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