#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:48:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181916 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/15/2241501.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_2241501 _cell_angle_alpha 90.000 _cell_angle_beta 98.929 _cell_angle_gamma 90.000 _cell_length_a 18.0508 _cell_length_b 7.2790 _cell_length_c 11.3760 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file bg2576Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' STRUCTURE 1 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.76 _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+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 3148.76 3006.42 126.69 o 3 0 0 6404.11 5814.67 205.09 o 4 0 0 25241.96 24333.68 377.99 o 5 0 0 45869.85 43038.44 530.15 o 6 0 0 12259.22 11193.80 378.07 o 7 0 0 1062.88 1065.07 293.37 o 8 0 0 1125.05 1035.36 304.55 o 9 0 0 24311.83 25525.76 576.43 o 10 0 0 12230.78 11298.36 464.68 o 11 0 0 7577.70 7085.87 429.29 o 12 0 0 996.93 860.16 333.90 o 13 0 0 4448.83 4091.40 390.48 o 14 0 0 7141.93 7112.40 485.00 o 15 0 0 16418.74 16507.28 639.37 o 16 0 0 3411.25 2932.22 456.12 o 17 0 0 32.30 111.64 383.53 o 18 0 0 1277.59 1208.31 441.54 o 19 0 0 3272.28 3513.95 523.27 o 20 0 0 3171.35 3618.25 517.35 o 21 0 0 1789.71 2004.75 491.85 o 1 1 0 1117.20 1230.05 106.26 o 2 1 0 6231.52 6551.84 97.66 o 3 1 0 19150.23 19227.75 169.15 o 4 1 0 12154.32 12065.83 108.91 o 5 1 0 921.23 961.38 72.52 o 6 1 0 8781.58 7915.02 153.19 o 7 1 0 15486.32 14402.07 179.10 o 8 1 0 17608.74 17285.34 433.07 o 9 1 0 4693.78 3954.50 259.15 o 10 1 0 71.77 159.93 220.38 o 11 1 0 2943.75 2670.28 256.14 o 12 1 0 8098.96 8140.49 311.73 o 13 1 0 9606.34 9634.14 348.33 o 14 1 0 300.92 550.53 270.04 o 15 1 0 870.70 891.73 279.40 o 16 1 0 887.57 918.84 284.54 o 17 1 0 5042.06 5627.13 364.43 o 18 1 0 3679.88 3511.45 339.16 o 19 1 0 538.33 527.89 310.20 o 20 1 0 0.52 -20.66 308.78 o 21 1 0 1094.71 1231.74 349.14 o 0 2 0 54838.04 59007.40 451.45 o 1 2 0 9147.28 9621.08 139.80 o 2 2 0 2890.52 3026.40 88.67 o 3 2 0 12.58 55.43 80.28 o 4 2 0 14388.94 14806.28 242.16 o 5 2 0 19491.71 19762.66 237.61 o 6 2 0 6207.11 6417.58 126.33 o 7 2 0 1192.77 1084.99 111.02 o 8 2 0 569.65 548.53 92.54 o 9 2 0 13750.74 14437.30 400.43 o 10 2 0 6454.09 6329.98 247.51 o 11 2 0 3336.05 3203.55 253.97 o 12 2 0 213.81 144.98 230.04 o 13 2 0 1675.14 1514.42 403.87 o 14 2 0 7488.35 7346.94 342.59 o 15 2 0 3436.79 3468.16 322.70 o 16 2 0 1321.16 1189.48 288.70 o 17 2 0 2.10 240.02 283.07 o 18 2 0 130.68 473.63 292.90 o 19 2 0 2008.24 2040.04 334.22 o 20 2 0 1758.63 2534.39 350.93 o 1 3 0 1034.90 1178.54 77.60 o 2 3 0 4407.76 4596.64 98.10 o 3 3 0 2799.86 2717.17 122.04 o 4 3 0 185.31 109.87 120.28 o 5 3 0 1647.99 1685.35 166.07 o 6 3 0 12.94 5.88 147.21 o 7 3 0 1762.06 1576.76 153.11 o 8 3 0 4931.10 4880.03 288.88 o 9 3 0 33.66 1.90 112.97 o 10 3 0 263.13 160.16 138.80 o 11 3 0 468.66 369.45 144.09 o 12 3 0 388.06 313.87 143.80 o 13 3 0 3259.05 3302.56 280.49 o 14 3 0 9.25 156.76 249.04 o 15 3 0 644.38 651.78 266.90 o 16 3 0 589.36 407.95 280.36 o 17 3 0 516.35 462.36 287.51 o 18 3 0 1187.93 1375.73 306.12 o 19 3 0 21.00 -34.05 292.26 o 0 4 0 424.46 420.42 84.31 o 1 4 0 2.21 45.05 42.71 o 2 4 0 181.16 176.48 76.01 o 3 4 0 5.25 15.35 79.63 o 4 4 0 833.21 754.84 159.35 o 5 4 0 1957.79 1879.70 174.76 o 6 4 0 11.60 4.28 29.81 o 7 4 0 0.02 -30.32 69.04 o 8 4 0 21.56 -9.59 87.98 o 9 4 0 73.80 41.32 99.70 o 10 4 0 159.64 195.68 100.25 o 11 4 0 76.51 61.70 162.51 o 12 4 0 16.28 80.36 164.53 o 13 4 0 311.42 232.69 165.25 o 14 4 0 749.48 718.58 252.31 o 15 4 0 10.48 -116.21 259.27 o 16 4 0 8.45 -15.61 268.62 o 17 4 0 122.55 216.32 258.74 o 18 4 0 16.52 131.29 282.76 o 1 5 0 321.10 195.58 56.73 o 2 5 0 1359.01 1288.56 110.61 o 3 5 0 583.23 534.12 164.93 o 4 5 0 424.94 372.99 166.33 o 5 5 0 24.10 -66.03 167.69 o 6 5 0 145.63 146.80 174.23 o 7 5 0 777.58 994.93 186.41 o 8 5 0 721.39 818.32 191.23 o 9 5 0 148.65 134.62 185.86 o 10 5 0 78.34 80.88 182.30 o 11 5 0 155.79 110.39 151.42 o 12 5 0 23.91 24.39 176.18 o 13 5 0 788.04 874.04 192.13 o 14 5 0 323.47 262.71 240.62 o 15 5 0 5.90 -67.60 421.45 o 16 5 0 161.90 150.22 458.06 o 17 5 0 740.72 584.93 485.42 o 0 6 0 2186.42 1658.90 384.76 o 1 6 0 3098.29 2863.92 413.78 o 2 6 0 327.94 338.64 254.41 o 3 6 0 123.94 133.34 179.23 o 4 6 0 6373.26 6211.66 359.37 o 5 6 0 1267.64 1337.99 200.80 o 6 6 0 2813.31 2754.63 220.63 o 7 6 0 186.68 250.51 192.40 o 8 6 0 612.79 815.44 204.32 o 9 6 0 2048.18 2150.28 254.04 o 10 6 0 2254.34 2302.96 227.52 o 11 6 0 1467.24 1699.62 353.54 o 12 6 0 256.82 531.38 259.68 o 13 6 0 2072.09 2181.30 286.76 o 14 6 0 745.61 827.59 439.49 o 15 6 0 907.10 620.22 436.15 o 1 7 0 1777.86 1607.86 410.57 o 2 7 0 1766.33 1751.57 308.65 o 3 7 0 4094.93 3834.96 353.12 o 4 7 0 1307.07 1205.66 209.18 o 5 7 0 0.08 106.65 192.78 o 6 7 0 1238.47 1555.63 220.41 o 7 7 0 2829.46 2796.48 243.67 o 8 7 0 2343.76 2484.19 240.64 o 9 7 0 1164.48 1286.96 228.01 o 10 7 0 89.76 69.98 213.51 o 11 7 0 342.37 284.98 265.24 o 12 7 0 2655.17 2775.08 308.37 o 0 8 0 5354.50 4781.81 540.26 o 1 8 0 3424.05 2848.00 352.44 o 2 8 0 122.89 78.67 305.78 o 3 8 0 815.94 842.49 358.34 o 4 8 0 2336.37 1849.79 414.35 o 5 8 0 3112.91 2820.09 356.56 o 6 8 0 2324.94 2588.66 441.45 o 7 8 0 128.64 130.07 309.24 o 8 8 0 531.65 515.11 314.91 o -21 1 1 26.54 109.26 310.45 o -20 1 1 17.84 54.69 292.80 o -19 1 1 89.98 249.67 296.54 o -18 1 1 770.16 664.96 307.58 o -17 1 1 537.04 518.78 290.20 o -16 1 1 881.31 920.73 271.14 o -15 1 1 470.44 548.42 261.21 o -14 1 1 294.21 140.07 240.28 o -13 1 1 3379.10 3324.19 277.20 o -12 1 1 614.23 477.87 230.12 o -11 1 1 25.40 102.13 210.96 o -10 1 1 871.12 820.16 215.28 o -9 1 1 352.71 398.02 67.81 o -8 1 1 3734.49 3552.31 98.59 o -7 1 1 5091.13 5028.65 100.79 o -6 1 1 195.30 247.90 76.26 o -5 1 1 1698.21 1554.30 82.08 o -4 1 1 3646.77 3743.84 97.54 o -3 1 1 429.08 498.33 69.92 o -2 1 1 814.98 825.71 118.32 o -1 1 1 6606.58 6778.89 85.59 o 0 1 1 2437.56 2533.20 77.20 o 1 1 1 284.16 326.09 45.61 o 2 1 1 4107.03 4164.61 67.64 o 3 1 1 4859.37 4666.87 87.13 o 4 1 1 171.53 160.49 92.07 o 5 1 1 1705.15 1540.56 105.98 o 6 1 1 2769.81 2751.77 116.58 o 7 1 1 2060.82 1880.96 96.64 o 8 1 1 5012.56 5063.31 229.60 o 9 1 1 410.08 499.35 76.72 o 10 1 1 615.15 570.23 64.87 o 11 1 1 2105.99 1489.26 332.94 o 12 1 1 449.67 535.04 230.78 o 13 1 1 170.10 214.02 248.95 o 14 1 1 515.27 487.69 273.57 o 15 1 1 1.57 128.93 279.44 o 16 1 1 980.03 838.83 286.45 o 17 1 1 317.40 564.29 291.48 o 18 1 1 831.95 660.82 313.93 o 19 1 1 87.59 365.74 320.78 o 20 1 1 204.11 364.89 314.62 o -20 2 1 1423.73 1941.84 320.76 o -19 2 1 278.32 241.17 295.41 o -18 2 1 43.74 59.54 279.27 o -17 2 1 1440.09 1531.96 295.37 o -16 2 1 4285.43 4220.89 397.83 o -15 2 1 462.21 420.25 268.26 o -14 2 1 3159.22 3003.93 280.78 o -13 2 1 33.81 61.57 228.21 o -12 2 1 1706.69 1557.84 238.94 o -11 2 1 4772.73 4537.45 157.98 o -10 2 1 10377.82 10544.22 273.88 o -9 2 1 1562.97 1328.30 113.48 o -8 2 1 5.56 -11.97 105.06 o -7 2 1 3471.89 3541.57 131.00 o -6 2 1 5625.66 5428.35 123.54 o -5 2 1 9701.58 10004.52 134.90 o -4 2 1 5234.34 5692.70 124.42 o -3 2 1 77.41 62.77 81.27 o -2 2 1 3376.25 3300.96 97.41 o -1 2 1 55111.64 58144.21 360.21 o 0 2 1 1925.90 2601.14 183.34 o 1 2 1 6503.76 7048.46 92.66 o 2 2 1 54.35 52.23 72.71 o 3 2 1 9197.60 8750.72 168.59 o 4 2 1 13273.52 12986.77 198.37 o 5 2 1 10720.35 10308.78 219.24 o 6 2 1 2147.63 1995.25 110.27 o 7 2 1 289.55 250.84 100.70 o 8 2 1 2325.32 2553.82 142.36 o 9 2 1 4537.22 4423.06 149.78 o 10 2 1 6630.14 6767.17 149.28 o 11 2 1 2653.50 2533.20 117.11 o 12 2 1 569.68 477.98 93.26 o 13 2 1 2257.14 2197.45 138.11 o 14 2 1 7305.37 7227.53 352.28 o 15 2 1 1970.46 1923.38 300.43 o 16 2 1 111.16 262.63 286.87 o 17 2 1 621.19 607.31 302.28 o 18 2 1 956.11 1256.30 325.43 o 19 2 1 1516.91 1770.84 339.02 o 20 2 1 958.92 1287.37 342.85 o -20 3 1 38.29 364.47 298.63 o -19 3 1 2215.48 2133.91 328.23 o -18 3 1 3130.44 2757.84 311.96 o -17 3 1 3044.58 2921.92 310.24 o -16 3 1 701.70 846.65 271.94 o -15 3 1 450.14 536.97 260.09 o -14 3 1 4099.83 4148.25 294.39 o -13 3 1 6232.93 6061.01 297.10 o -12 3 1 4106.53 3967.73 184.49 o -11 3 1 185.08 149.79 141.78 o -10 3 1 170.53 240.88 143.66 o -9 3 1 7715.32 7641.97 170.36 o -8 3 1 12577.67 12360.49 194.49 o -7 3 1 11659.72 12169.89 188.85 o -6 3 1 1158.15 1113.12 160.00 o -5 3 1 1022.62 1143.12 164.90 o -4 3 1 19746.40 19975.78 186.22 o -3 3 1 19158.04 18692.13 263.38 o -2 3 1 5768.18 5867.22 125.43 o -1 3 1 4306.14 4587.77 91.29 o 0 3 1 4548.78 4888.72 112.68 o 1 3 1 10516.70 10833.16 114.51 o 2 3 1 7948.88 7827.49 193.98 o 3 3 1 11610.48 11543.01 157.79 o 4 3 1 164.38 218.64 149.26 o 5 3 1 554.23 464.75 74.02 o 6 3 1 9303.07 8851.13 201.44 o 7 3 1 14949.53 14285.52 205.30 o 8 3 1 7558.50 7457.62 181.90 o 9 3 1 57.04 -5.50 181.27 o 10 3 1 1544.83 1285.69 194.45 o 11 3 1 4704.20 4791.14 200.11 o 12 3 1 10338.24 10441.95 249.27 o 13 3 1 1116.82 1300.63 164.60 o 14 3 1 1813.70 1795.34 193.61 o 15 3 1 687.62 907.30 285.83 o 16 3 1 3820.66 4165.42 346.37 o 17 3 1 2140.68 2286.25 316.72 o 18 3 1 2271.96 2253.23 342.26 o 19 3 1 166.73 131.45 314.47 o -18 4 1 158.09 14.95 271.97 o -17 4 1 1151.91 1146.92 285.06 o -16 4 1 4452.41 4908.41 335.89 o -15 4 1 4729.70 5317.67 319.86 o -14 4 1 3461.15 3857.41 289.61 o -13 4 1 1.12 93.16 159.36 o -12 4 1 3007.56 2966.47 195.12 o -11 4 1 8125.07 8235.06 238.19 o -10 4 1 10943.71 11076.31 215.17 o -9 4 1 3166.13 3581.49 157.12 o -8 4 1 105.21 80.26 120.95 o -7 4 1 6955.05 6765.37 144.85 o -6 4 1 6668.17 6080.90 128.00 o -5 4 1 13663.19 13185.61 475.30 o -4 4 1 1972.74 1736.07 97.52 o -3 4 1 0.24 3.57 51.11 o -2 4 1 7239.49 7000.86 206.37 o -1 4 1 13634.23 14405.15 143.21 o 0 4 1 17096.46 17910.13 439.24 o 1 4 1 6316.80 6695.77 166.99 o 2 4 1 47.15 147.13 85.87 o 3 4 1 18227.64 18282.62 600.87 o 4 4 1 16656.44 16422.87 447.60 o 5 4 1 10681.95 10804.31 410.22 o 6 4 1 3711.49 3454.20 187.48 o 7 4 1 408.59 371.58 63.51 o 8 4 1 6925.26 6750.91 294.69 o 9 4 1 7273.38 7358.56 198.91 o 10 4 1 7001.90 7058.69 343.73 o 11 4 1 2101.04 1812.95 256.70 o 12 4 1 775.51 712.09 178.99 o 13 4 1 4998.03 4907.26 226.73 o 14 4 1 2941.71 3453.66 214.60 o 15 4 1 4248.33 4146.34 328.54 o 16 4 1 469.12 457.50 273.21 o 17 4 1 85.78 288.34 296.12 o 18 4 1 2725.80 2327.63 337.03 o -17 5 1 2008.01 1494.65 464.43 o -16 5 1 274.04 311.36 430.95 o -15 5 1 132.10 70.01 436.65 o -14 5 1 2254.62 2281.89 436.52 o -13 5 1 4047.56 4013.70 364.92 o -12 5 1 2368.91 2323.36 196.05 o -11 5 1 512.67 521.69 168.20 o -10 5 1 279.11 232.05 141.25 o -9 5 1 5064.96 4925.64 181.26 o -8 5 1 7327.78 6598.71 340.07 o -7 5 1 5732.55 5496.41 238.18 o -6 5 1 2091.06 1914.17 121.87 o -5 5 1 896.93 895.41 108.65 o -4 5 1 9528.89 9426.97 178.74 o -3 5 1 9541.18 9605.14 171.05 o -2 5 1 7598.21 7702.29 197.78 o -1 5 1 1224.09 1232.24 69.05 o 0 5 1 1038.39 954.16 68.00 o 1 5 1 6533.36 6779.97 249.55 o 2 5 1 8254.38 7954.07 260.16 o 3 5 1 4441.69 4589.25 202.69 o 4 5 1 411.68 519.81 166.32 o 5 5 1 151.44 175.72 166.72 o 6 5 1 6728.90 6575.13 361.23 o 7 5 1 9230.54 9097.65 288.92 o 8 5 1 4263.45 4037.22 273.97 o 9 5 1 346.11 556.93 234.08 o 10 5 1 903.61 986.06 315.24 o 11 5 1 3977.84 4698.07 295.81 o 12 5 1 5723.54 5945.50 249.34 o 13 5 1 2888.04 3067.54 228.70 o 14 5 1 763.08 894.99 200.58 o 15 5 1 868.80 1014.13 271.92 o 16 5 1 2433.67 2610.24 310.02 o -15 6 1 1556.05 1954.70 473.01 o -14 6 1 174.84 140.78 384.44 o -13 6 1 146.96 110.56 248.74 o -12 6 1 985.42 760.07 262.05 o -11 6 1 3883.93 4035.96 384.48 o -10 6 1 2522.02 2695.26 235.59 o -9 6 1 890.86 843.18 211.23 o -8 6 1 7.73 27.68 197.45 o -7 6 1 1968.74 2079.08 221.52 o -6 6 1 3925.73 3894.58 237.72 o -5 6 1 1758.92 2119.24 270.80 o -4 6 1 2584.66 2731.38 218.62 o -3 6 1 391.87 523.89 278.45 o -2 6 1 3385.55 3331.80 312.39 o -1 6 1 6445.82 5545.95 337.50 o 0 6 1 2644.87 2340.52 289.93 o 1 6 1 839.52 534.74 328.83 o 2 6 1 71.00 77.17 156.89 o 3 6 1 1924.06 1998.77 189.25 o 4 6 1 6694.67 6369.50 353.88 o 5 6 1 2797.18 2892.52 219.67 o 6 6 1 1070.06 1166.00 196.77 o 7 6 1 95.28 152.62 191.05 o 8 6 1 1318.42 1343.40 253.35 o 9 6 1 2543.07 2692.23 280.05 o 10 6 1 1443.33 1404.06 269.95 o 11 6 1 1151.65 1178.77 269.93 o 12 6 1 502.87 565.19 264.57 o 13 6 1 1110.42 1260.18 283.56 o 14 6 1 1540.16 1705.22 286.27 o -12 7 1 157.46 170.13 275.20 o -11 7 1 95.37 45.76 258.13 o -10 7 1 242.42 251.45 252.65 o -9 7 1 248.47 53.50 212.07 o -8 7 1 974.96 925.74 226.51 o -7 7 1 1173.66 959.67 222.75 o -6 7 1 119.58 69.29 208.70 o -5 7 1 345.19 304.92 205.19 o -4 7 1 337.29 182.37 300.30 o -3 7 1 227.62 75.33 287.67 o -2 7 1 2181.91 1926.63 328.46 o -1 7 1 493.30 360.61 282.85 o 0 7 1 107.33 6.28 275.67 o 1 7 1 793.76 638.32 286.69 o 2 7 1 2422.35 2398.76 323.82 o 3 7 1 276.78 25.05 289.58 o 4 7 1 316.64 272.75 196.16 o 5 7 1 293.04 274.17 190.58 o 6 7 1 797.84 902.55 211.99 o 7 7 1 1066.02 874.56 247.81 o 8 7 1 742.79 520.53 293.33 o 9 7 1 170.91 257.23 250.31 o 10 7 1 207.95 378.02 263.54 o 11 7 1 1682.26 1612.38 281.57 o 12 7 1 7.00 -14.13 267.80 o -8 8 1 4.84 -39.27 260.36 o -7 8 1 49.91 67.02 223.18 o -6 8 1 133.26 96.68 306.68 o -5 8 1 25.81 65.37 314.48 o -4 8 1 68.60 157.81 409.96 o -3 8 1 7.42 176.10 317.65 o -2 8 1 1480.99 1249.54 392.67 o -1 8 1 0.92 -64.59 306.43 o 0 8 1 0.25 34.08 306.81 o 1 8 1 58.59 2.03 309.28 o 2 8 1 5.66 -35.80 322.11 o 3 8 1 6.92 82.66 308.36 o 4 8 1 52.67 -170.04 311.43 o 5 8 1 21.97 -135.15 455.89 o 6 8 1 74.52 120.17 419.31 o 7 8 1 44.05 39.15 437.95 o -21 0 2 2477.86 1808.85 470.08 o -20 0 2 1620.45 1556.24 461.07 o -19 0 2 15.26 213.54 424.44 o -18 0 2 2516.97 3155.97 457.90 o -17 0 2 4360.40 4504.00 462.09 o -16 0 2 661.95 895.19 390.89 o -15 0 2 7370.41 6774.91 460.59 o -14 0 2 776.08 334.47 354.19 o -13 0 2 2319.57 1980.46 354.07 o -12 0 2 9251.23 8650.19 434.68 o -11 0 2 12621.68 10741.64 448.66 o -10 0 2 11731.67 11104.05 424.96 o -9 0 2 1025.22 769.34 298.16 o -8 0 2 3167.53 3432.57 306.86 o -7 0 2 8946.08 8600.55 335.48 o -6 0 2 21663.00 22462.31 287.19 o -5 0 2 12701.60 12477.67 323.26 o -4 0 2 481.20 574.36 203.74 o -3 0 2 6571.78 7447.88 227.84 o -2 0 2 2435.43 2856.49 171.29 o -1 0 2 13493.60 14397.81 260.49 o 0 0 2 10837.87 11375.11 239.06 o 1 0 2 2099.06 2070.64 187.33 o 2 0 2 2809.82 2854.81 203.71 o 3 0 2 32885.32 31665.32 418.81 o 4 0 2 39808.45 38946.29 489.64 o 5 0 2 7863.03 7324.57 310.77 o 6 0 2 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