#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:44:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181914 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/13/2241377.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_2241377 _cell_angle_alpha 90.000 _cell_angle_beta 102.836 _cell_angle_gamma 90.000 _cell_length_a 5.5906 _cell_length_b 12.9032 _cell_length_c 14.7622 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7105 _cod_data_source_file su5238Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.75 _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 1 0 0 1637.71 1752.66 49.34 o 2 0 0 3810.29 3937.87 170.53 o 3 0 0 5068.25 5514.82 164.52 o 4 0 0 955.77 962.19 60.34 o 5 0 0 534.31 596.58 47.54 o 6 0 0 2047.41 2184.23 130.11 o 7 0 0 18.49 -56.49 56.49 o 1 1 0 18.40 21.23 2.77 o 2 1 0 35.77 20.30 5.36 o 3 1 0 6.61 22.66 10.43 o 4 1 0 367.31 405.75 29.19 o 5 1 0 1480.16 1464.65 56.49 o 6 1 0 5.15 33.48 26.38 o 7 1 0 6.42 23.57 29.11 o 0 2 0 1887.52 1473.89 57.40 o 1 2 0 5.76 12.34 2.99 o 2 2 0 3305.83 3793.19 89.00 o 3 2 0 456.72 419.32 15.84 o 4 2 0 1211.45 1281.71 47.14 o 5 2 0 2.85 5.16 19.92 o 6 2 0 561.14 533.56 53.70 o 7 2 0 185.21 255.22 40.02 o 1 3 0 7786.28 7363.05 131.11 o 2 3 0 7887.39 8216.15 170.98 o 3 3 0 30.17 51.62 9.54 o 4 3 0 2008.93 2102.71 71.31 o 5 3 0 85.44 153.03 61.64 o 6 3 0 21.02 18.79 27.32 o 7 3 0 252.70 231.86 43.33 o 0 4 0 5427.18 4902.44 112.40 o 1 4 0 109.57 107.45 5.58 o 2 4 0 1842.71 2027.61 49.97 o 3 4 0 3653.62 3949.14 103.64 o 4 4 0 476.70 458.83 28.99 o 5 4 0 95.22 102.13 21.04 o 6 4 0 581.10 523.55 47.18 o 7 4 0 12.02 47.69 43.16 o 1 5 0 2159.31 2161.68 46.56 o 2 5 0 963.38 913.10 28.52 o 3 5 0 394.26 481.36 20.33 o 4 5 0 643.27 707.58 38.79 o 5 5 0 471.77 469.72 36.21 o 6 5 0 20.48 -28.47 28.47 o 7 5 0 14.29 -5.56 32.64 o 0 6 0 21616.21 20192.80 486.37 o 1 6 0 3992.40 4028.43 75.19 o 2 6 0 2600.86 2647.07 56.51 o 3 6 0 1347.44 1340.20 35.74 o 4 6 0 1699.46 1843.91 72.68 o 5 6 0 383.22 350.58 31.62 o 6 6 0 1303.18 1311.13 72.68 o 7 6 0 22.86 26.59 35.95 o 1 7 0 987.24 938.73 24.08 o 2 7 0 346.92 321.76 14.57 o 3 7 0 66.59 58.31 10.61 o 4 7 0 413.45 393.22 24.41 o 5 7 0 372.72 305.08 43.07 o 6 7 0 14.07 -3.13 20.26 o 7 7 0 1.88 2.89 31.30 o 0 8 0 20.94 7.52 8.02 o 1 8 0 422.85 410.61 14.01 o 2 8 0 1409.75 1412.92 37.64 o 3 8 0 175.79 154.32 16.33 o 4 8 0 181.69 193.08 17.82 o 5 8 0 4.45 0.63 19.16 o 6 8 0 77.05 94.25 28.16 o 1 9 0 3004.58 3023.27 77.92 o 2 9 0 3516.50 3549.37 92.23 o 3 9 0 65.21 61.15 12.98 o 4 9 0 516.89 563.07 34.41 o 5 9 0 289.18 288.71 25.28 o 6 9 0 1.57 38.75 36.11 o 0 10 0 1322.88 1224.66 52.26 o 1 10 0 92.20 73.01 10.96 o 2 10 0 629.34 605.66 31.15 o 3 10 0 457.27 413.26 24.92 o 4 10 0 486.57 469.32 28.47 o 5 10 0 37.86 30.01 21.74 o 6 10 0 283.71 284.13 43.46 o 1 11 0 550.61 499.80 20.50 o 2 11 0 95.36 94.41 17.20 o 3 11 0 45.82 32.40 36.08 o 4 11 0 55.13 62.00 27.27 o 5 11 0 268.44 177.61 39.25 o 6 11 0 4.65 -4.82 40.71 o 0 12 0 5362.33 5426.57 167.22 o 1 12 0 294.70 281.83 24.27 o 2 12 0 501.65 523.89 29.87 o 3 12 0 338.06 377.29 28.48 o 4 12 0 401.51 442.09 49.76 o 5 12 0 44.87 18.12 29.86 o 1 13 0 59.46 69.26 25.46 o 2 13 0 656.00 600.37 35.08 o 3 13 0 16.60 24.04 24.05 o 4 13 0 465.27 380.14 43.95 o 5 13 0 48.03 6.58 50.68 o 0 14 0 889.42 803.98 79.88 o 1 14 0 56.39 40.31 27.38 o 2 14 0 99.43 100.05 34.01 o 3 14 0 81.25 38.95 29.90 o 4 14 0 40.55 4.11 46.15 o 1 15 0 273.65 311.41 63.04 o 2 15 0 500.87 492.18 54.80 o 3 15 0 21.48 44.29 31.26 o 4 15 0 186.05 177.89 63.18 o 0 16 0 487.06 376.20 58.32 o 1 16 0 16.10 23.97 42.73 o 2 16 0 168.71 135.15 38.03 o 3 16 0 99.22 105.64 84.79 o 1 17 0 104.25 133.54 41.76 o 2 17 0 2.66 34.96 37.46 o 0 18 0 387.60 534.41 89.98 o -7 1 1 186.34 179.03 37.10 o -6 1 1 65.39 74.48 63.42 o -5 1 1 3012.08 3020.52 98.66 o -4 1 1 547.31 543.79 33.08 o -3 1 1 295.19 266.44 13.52 o -2 1 1 11341.33 12387.53 216.46 o -1 1 1 1950.74 2096.91 45.03 o 0 1 1 128.08 -1.22 1.22 o 1 1 1 15984.10 16060.99 272.44 o 2 1 1 7888.66 8605.11 180.16 o 3 1 1 1755.89 2079.32 78.21 o 4 1 1 4056.16 4034.16 118.16 o 5 1 1 14.67 13.22 16.50 o 6 1 1 4.60 13.14 22.62 o 7 1 1 162.09 184.20 42.81 o -7 2 1 303.07 236.92 44.38 o -6 2 1 469.37 463.86 71.07 o -5 2 1 1.69 -14.39 38.25 o -4 2 1 2837.28 3064.46 107.16 o -3 2 1 754.24 706.76 31.45 o -2 2 1 11.43 3.28 5.41 o -1 2 1 5106.76 5253.87 85.68 o 0 2 1 6097.73 5032.47 75.53 o 1 2 1 74.41 59.75 5.47 o 2 2 1 2943.69 3126.72 59.66 o 3 2 1 3594.53 4004.77 105.26 o 4 2 1 40.11 34.26 13.70 o 5 2 1 670.23 647.93 36.81 o 6 2 1 804.09 850.46 54.51 o 7 2 1 13.00 -24.86 35.90 o -7 3 1 14.47 34.42 31.02 o -6 3 1 1.17 3.74 32.77 o -5 3 1 2.69 5.29 21.02 o -4 3 1 42.92 34.73 16.88 o -3 3 1 56.56 70.23 10.23 o -2 3 1 293.54 332.37 17.95 o -1 3 1 1043.97 1090.22 19.30 o 0 3 1 1133.75 1073.40 20.05 o 1 3 1 236.09 243.48 8.17 o 2 3 1 648.78 747.50 32.80 o 3 3 1 238.15 294.43 14.24 o 4 3 1 866.43 929.09 40.97 o 5 3 1 314.34 278.90 49.90 o 6 3 1 5.11 -16.74 24.46 o 7 3 1 0.01 -2.88 31.82 o -7 4 1 243.57 223.56 53.03 o -6 4 1 452.46 473.27 71.46 o -5 4 1 127.36 139.29 23.00 o -4 4 1 1034.05 1124.46 49.65 o -3 4 1 4271.03 4905.51 188.10 o -2 4 1 180.68 196.16 9.51 o -1 4 1 1863.67 1819.73 36.04 o 0 4 1 9626.77 8343.36 137.64 o 1 4 1 58.87 45.03 4.23 o 2 4 1 8969.06 9703.42 333.14 o 3 4 1 2221.90 2214.07 85.22 o 4 4 1 135.81 132.12 20.00 o 5 4 1 718.69 769.54 46.26 o 6 4 1 383.10 449.42 41.95 o 7 4 1 0.47 11.63 44.71 o -7 5 1 56.80 41.53 32.50 o -6 5 1 148.64 118.92 28.13 o -5 5 1 1045.95 1034.01 51.99 o -4 5 1 1474.74 1469.22 61.85 o -3 5 1 969.52 1014.66 34.13 o -2 5 1 5873.04 5919.01 106.20 o -1 5 1 1373.41 1288.88 31.67 o 0 5 1 1209.67 1154.69 21.01 o 1 5 1 3234.44 2910.10 48.03 o 2 5 1 7331.99 7747.76 244.20 o 3 5 1 155.58 150.33 10.34 o 4 5 1 3771.22 3637.87 117.61 o 5 5 1 37.39 44.22 26.61 o 6 5 1 5.51 -12.95 23.60 o 7 5 1 366.92 339.90 83.58 o -7 6 1 48.09 40.96 43.80 o -6 6 1 0.92 28.49 30.59 o -5 6 1 30.88 44.24 25.07 o -4 6 1 9.09 6.41 21.85 o -3 6 1 198.46 205.45 12.14 o -2 6 1 0.09 2.52 6.05 o -1 6 1 111.44 105.94 8.26 o 0 6 1 135.60 142.36 7.58 o 1 6 1 124.18 117.67 7.11 o 2 6 1 0.80 1.49 5.99 o 3 6 1 1.59 3.78 8.35 o 4 6 1 1.72 -4.92 15.67 o 5 6 1 21.17 51.22 20.18 o 6 6 1 6.73 -16.09 19.87 o 7 6 1 30.87 87.75 46.26 o -7 7 1 280.37 163.03 65.83 o -6 7 1 188.62 199.71 27.69 o -5 7 1 601.99 548.03 30.68 o -4 7 1 1044.02 1025.95 36.94 o -3 7 1 245.37 251.42 18.52 o -2 7 1 5052.88 5045.76 125.65 o -1 7 1 1191.36 1127.98 31.57 o 0 7 1 253.80 228.19 9.30 o 1 7 1 1619.90 1362.38 43.67 o 2 7 1 2886.94 3002.68 58.35 o 3 7 1 369.46 358.95 16.21 o 4 7 1 1781.37 1845.68 102.68 o 5 7 1 197.65 197.34 21.40 o 6 7 1 5.04 25.33 24.55 o -6 8 1 236.92 298.67 34.31 o -5 8 1 82.86 56.71 17.68 o -4 8 1 753.80 678.66 32.87 o -3 8 1 573.16 545.13 25.35 o -2 8 1 27.11 12.26 10.29 o -1 8 1 1258.70 1113.25 30.46 o 0 8 1 5658.00 5567.25 86.20 o 1 8 1 2.33 0.59 6.50 o 2 8 1 2398.21 2449.09 54.25 o 3 8 1 2345.99 2383.38 70.25 o 4 8 1 49.06 13.88 16.72 o 5 8 1 419.68 419.42 30.30 o 6 8 1 532.47 529.48 42.30 o -6 9 1 42.14 123.67 67.46 o -5 9 1 307.68 292.09 27.81 o -4 9 1 5.25 13.14 13.88 o -3 9 1 128.97 166.66 16.51 o -2 9 1 1129.11 1109.27 38.99 o -1 9 1 26.54 17.42 6.27 o 0 9 1 19.29 16.25 8.15 o 1 9 1 34.52 38.76 8.18 o 2 9 1 186.14 193.00 17.90 o 3 9 1 2.12 -8.27 11.45 o 4 9 1 0.68 3.52 23.31 o 5 9 1 50.56 36.07 21.89 o 6 9 1 0.48 -3.24 52.01 o -6 10 1 276.29 209.08 43.31 o -5 10 1 3.89 12.80 25.29 o -4 10 1 1266.27 1319.77 52.35 o -3 10 1 1412.43 1410.11 51.65 o -2 10 1 95.55 69.27 13.78 o -1 10 1 1466.08 1383.90 47.00 o 0 10 1 1096.60 1065.55 46.58 o 1 10 1 79.72 61.51 9.51 o 2 10 1 4126.01 4116.28 158.82 o 3 10 1 137.64 145.95 18.41 o 4 10 1 8.50 7.47 15.47 o 5 10 1 210.56 193.28 26.42 o 6 10 1 104.66 65.82 33.62 o -6 11 1 85.44 147.52 40.75 o -5 11 1 132.11 94.15 71.07 o -4 11 1 543.35 523.46 50.41 o -3 11 1 103.57 102.86 16.77 o -2 11 1 1333.74 1324.20 48.56 o -1 11 1 436.39 385.00 19.55 o 0 11 1 6.43 11.88 11.78 o 1 11 1 1316.89 1346.69 50.81 o 2 11 1 3369.22 3499.83 174.85 o 3 11 1 358.79 342.69 25.97 o 4 11 1 365.18 439.94 48.63 o 5 11 1 270.28 293.97 39.71 o -5 12 1 5.74 -9.66 36.21 o -4 12 1 14.48 27.80 64.05 o -3 12 1 515.77 466.51 38.48 o -2 12 1 33.55 45.21 18.37 o -1 12 1 103.42 103.98 12.45 o 0 12 1 14.35 10.66 16.87 o 1 12 1 0.76 -0.57 11.54 o 2 12 1 260.79 269.81 23.61 o 3 12 1 57.72 61.99 18.93 o 4 12 1 3.76 -20.47 23.54 o 5 12 1 20.34 32.67 44.38 o -5 13 1 310.07 350.09 45.08 o -4 13 1 48.20 49.94 39.60 o -3 13 1 17.05 -8.30 39.60 o -2 13 1 958.03 990.05 62.99 o -1 13 1 360.55 357.49 55.72 o 0 13 1 16.78 13.50 14.37 o 1 13 1 842.69 871.21 40.53 o 2 13 1 475.20 499.51 35.76 o 3 13 1 214.83 191.05 31.77 o 4 13 1 659.82 758.00 64.31 o 5 13 1 10.52 10.30 53.22 o -4 14 1 344.75 333.71 49.82 o -3 14 1 175.26 210.66 35.80 o -2 14 1 0.14 -2.66 25.07 o -1 14 1 1558.09 1686.23 86.49 o 0 14 1 292.23 328.36 38.19 o 1 14 1 0.28 23.22 20.65 o 2 14 1 503.05 481.16 47.17 o 3 14 1 180.39 207.61 35.20 o 4 14 1 36.82 51.13 32.91 o -4 15 1 49.70 59.21 45.18 o -3 15 1 61.33 13.07 33.86 o -2 15 1 46.41 66.74 36.76 o -1 15 1 131.21 146.19 44.22 o 0 15 1 0.33 36.69 30.94 o 1 15 1 0.34 59.40 39.80 o 2 15 1 1.89 -31.29 34.34 o 3 15 1 18.77 -32.25 32.25 o 4 15 1 54.70 24.35 59.28 o -3 16 1 267.23 307.48 68.14 o -2 16 1 3.24 -29.81 34.51 o -1 16 1 98.18 49.61 30.45 o 0 16 1 286.59 195.05 37.96 o 1 16 1 1.52 13.58 28.74 o 2 16 1 240.71 224.33 57.89 o 3 16 1 173.91 199.79 48.97 o -2 17 1 232.47 263.65 48.84 o -1 17 1 170.63 98.88 44.94 o 0 17 1 123.85 73.11 36.92 o 1 17 1 133.38 121.83 38.26 o 2 17 1 444.94 472.57 64.22 o 0 18 1 0.25 30.45 35.75 o -7 0 2 639.18 528.16 73.53 o -6 0 2 657.17 630.65 54.86 o -5 0 2 38.32 55.14 28.29 o -4 0 2 3729.28 4133.15 167.17 o -3 0 2 234.23 201.58 24.69 o -2 0 2 1436.98 1493.87 76.17 o -1 0 2 15916.43 16334.30 326.00 o 0 0 2 54.04 19.50 13.10 o 1 0 2 695.36 797.26 23.89 o 2 0 2 3144.06 3151.99 121.31 o 3 0 2 7004.57 7860.10 376.97 o 4 0 2 356.33 361.47 38.59 o 5 0 2 593.73 621.22 53.12 o 6 0 2 87.23 76.99 33.39 o 7 0 2 63.01 62.07 43.31 o -7 1 2 5.20 -6.57 31.93 o -6 1 2 59.17 103.83 38.31 o -5 1 2 792.35 740.81 38.76 o -4 1 2 9.00 -6.25 14.37 o -3 1 2 1503.26 1516.44 41.90 o -2 1 2 7920.81 8873.13 224.78 o -1 1 2 1956.20 2173.41 49.11 o 0 1 2 1293.55 750.72 207.29 o 1 1 2 1494.77 1523.97 41.89 o 2 1 2 1.34 2.35 4.64 o 3 1 2 1411.74 1588.94 39.91 o 4 1 2 3302.84 3454.77 101.60 o 5 1 2 10.86 16.84 23.85 o 6 1 2 103.16 134.60 29.92 o 7 1 2 265.97 197.60 43.70 o -7 2 2 4.37 -15.18 29.50 o -6 2 2 3.00 -8.42 21.98 o -5 2 2 4.50 41.57 22.11 o -4 2 2 2327.71 2449.67 78.19 o -3 2 2 970.69 1123.04 39.44 o -2 2 2 270.94 301.75 12.18 o -1 2 2 84.87 124.96 6.05 o 0 2 2 4309.93 3914.56 74.15 o 1 2 2 2.15 2.23 2.27 o 2 2 2 986.10 1051.97 28.32 o 3 2 2 532.75 626.73 24.61 o 4 2 2 299.79 338.61 35.95 o 5 2 2 840.08 807.14 42.79 o 6 2 2 242.65 221.34 32.42 o 7 2 2 3.71 -17.29 37.60 o -7 3 2 0.26 -16.10 31.42 o -6 3 2 37.35 93.37 25.37 o -5 3 2 5662.47 5927.26 184.13 o -4 3 2 28.88 47.97 16.16 o -3 3 2 6473.42 7210.70 210.54 o -2 3 2 4271.01 4263.17 89.09 o -1 3 2 3.01 0.20 3.20 o 0 3 2 16166.36 14015.28 308.19 o 1 3 2 21183.00 20688.61 459.46 o 2 3 2 954.32 1062.05 25.85 o 3 3 2 2340.57 2322.62 73.48 o 4 3 2 2991.51 3103.13 100.20 o 5 3 2 196.63 205.56 28.82 o 6 3 2 856.67 847.05 104.37 o 7 3 2 352.39 249.23 46.80 o -7 4 2 26.55 55.48 33.48 o -6 4 2 13.93 57.57 26.47 o -5 4 2 604.58 573.95 39.81 o -4 4 2 403.40 440.11 28.68 o -3 4 2 421.75 411.06 16.12 o -2 4 2 214.04 276.51 17.08 o -1 4 2 624.55 556.38 12.98 o 0 4 2 1875.89 1792.27 43.78 o 1 4 2 194.43 229.88 9.79 o 2 4 2 761.17 751.43 24.31 o 3 4 2 55.44 64.73 11.63 o 4 4 2 6.03 -13.85 13.85 o 5 4 2 1045.18 982.61 52.06 o 6 4 2 182.54 136.87 30.86 o 7 4 2 21.39 118.50 99.17 o -7 5 2 2.30 -0.45 37.57 o -6 5 2 473.24 442.14 38.58 o -5 5 2 8.07 -9.08 19.68 o -4 5 2 0.78 9.94 15.10 o -3 5 2 2262.01 2392.30 70.22 o -2 5 2 635.10 571.32 14.48 o -1 5 2 413.97 432.16 14.24 o 0 5 2 21.48 13.99 5.97 o 1 5 2 751.72 704.05 15.46 o 2 5 2 24.07 23.54 6.98 o 3 5 2 632.87 639.17 21.21 o 4 5 2 1791.30 1703.75 74.73 o 5 5 2 4.59 -1.20 16.96 o 6 5 2 252.15 241.74 44.32 o 7 5 2 18.41 31.38 25.61 o -7 6 2 424.22 416.12 62.59 o -6 6 2 749.29 709.51 57.12 o -5 6 2 49.81 36.32 22.08 o -4 6 2 1448.77 1481.17 56.54 o -3 6 2 1488.26 1630.28 58.83 o -2 6 2 287.12 239.45 9.39 o -1 6 2 12984.29 13362.53 262.73 o 0 6 2 351.93 279.93 9.03 o 1 6 2 533.43 522.96 12.39 o 2 6 2 4394.38 4370.73 129.38 o 3 6 2 808.26 808.65 29.75 o 4 6 2 266.01 248.36 28.00 o 5 6 2 1044.85 1141.06 49.13 o 6 6 2 166.59 181.89 29.76 o 7 6 2 109.55 104.77 36.12 o -7 7 2 1.01 34.91 47.16 o -6 7 2 113.60 196.42 41.74 o -5 7 2 414.83 395.61 34.67 o -4 7 2 11.93 29.92 15.07 o -3 7 2 1053.63 964.92 33.49 o -2 7 2 2095.51 2008.87 47.68 o -1 7 2 515.16 521.98 13.40 o 0 7 2 59.30 46.85 5.74 o 1 7 2 2910.80 2856.80 87.69 o 2 7 2 2.05 6.81 7.04 o 3 7 2 975.94 977.81 38.23 o 4 7 2 2043.63 2061.86 64.17 o 5 7 2 16.88 -5.49 16.59 o 6 7 2 90.51 70.00 25.46 o -6 8 2 73.11 85.49 25.33 o -5 8 2 213.73 223.13 22.86 o -4 8 2 130.65 136.05 16.35 o -3 8 2 1132.79 1044.16 59.30 o -2 8 2 181.22 166.18 11.17 o -1 8 2 101.24 77.63 6.80 o 0 8 2 1538.97 1455.77 30.60 o 1 8 2 62.87 59.73 7.63 o 2 8 2 454.99 412.14 19.43 o 3 8 2 128.04 110.48 13.80 o 4 8 2 2.23 -5.80 17.14 o 5 8 2 848.36 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