#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:44:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181914 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/13/2241324.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_2241324 _cell_angle_alpha 90.000 _cell_angle_beta 101.637 _cell_angle_gamma 90.000 _cell_length_a 14.5485 _cell_length_b 8.0461 _cell_length_c 8.0582 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.6454 _cod_data_source_file su5235Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxt_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.39 _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+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 20652.30 19964.73 320.13 o 4 0 0 930.19 1137.00 29.83 o 6 0 0 36000.86 34524.38 622.98 o 8 0 0 94672.97 85038.39 1329.74 o 10 0 0 16014.77 15721.37 267.22 o 12 0 0 1406.49 1468.64 42.01 o 14 0 0 23440.09 22957.79 607.64 o 16 0 0 15237.14 14334.92 418.80 o 18 0 0 5630.54 5512.56 224.35 o 20 0 0 1133.09 1105.16 132.06 o 3 1 0 78444.87 67682.41 997.01 o 5 1 0 51843.97 49278.57 492.76 o 7 1 0 1507.27 1545.35 40.87 o 9 1 0 6682.49 6624.17 89.68 o 11 1 0 26491.94 26273.59 302.77 o 13 1 0 11760.95 11896.77 163.05 o 15 1 0 461.22 458.51 30.02 o 17 1 0 4767.24 4775.25 140.31 o 19 1 0 5954.05 5733.60 179.06 o 21 1 0 2186.70 2436.83 227.71 o 0 2 0 2.62 105.38 9.00 o 2 2 0 1633.48 1569.65 18.26 o 4 2 0 119.86 189.52 8.50 o 6 2 0 600.87 621.76 16.19 o 8 2 0 232.60 327.90 12.59 o 10 2 0 86.31 140.29 18.79 o 12 2 0 209.51 233.48 14.41 o 14 2 0 40.22 58.64 12.70 o 16 2 0 184.26 169.60 32.81 o 18 2 0 0.01 10.30 21.46 o 20 2 0 94.62 59.99 29.58 o 1 3 0 5930.08 6128.36 78.27 o 3 3 0 44290.40 44546.52 578.28 o 5 3 0 15542.70 15582.18 168.51 o 7 3 0 3898.10 4226.48 63.43 o 9 3 0 2833.68 2985.56 57.88 o 11 3 0 22587.99 22745.34 324.01 o 13 3 0 4015.39 4096.83 85.79 o 15 3 0 956.83 1048.79 45.04 o 17 3 0 1409.10 1402.30 82.83 o 19 3 0 5581.29 5659.14 167.56 o 0 4 0 76142.85 73078.41 1385.59 o 2 4 0 34218.45 32571.51 406.70 o 4 4 0 243.79 409.43 29.83 o 6 4 0 45942.26 44394.86 538.94 o 8 4 0 48156.04 47086.56 612.23 o 10 4 0 8867.20 8792.16 141.63 o 12 4 0 12.18 71.67 27.48 o 14 4 0 19832.02 20287.65 303.71 o 16 4 0 15102.60 15520.36 273.68 o 18 4 0 1804.09 1918.75 88.57 o 20 4 0 372.28 365.52 79.43 o 1 5 0 6730.44 6814.36 107.02 o 3 5 0 37220.15 35729.31 481.79 o 5 5 0 30196.96 29657.05 336.58 o 7 5 0 1668.91 1715.55 33.74 o 9 5 0 7450.35 7675.09 117.70 o 11 5 0 18793.39 18400.54 274.37 o 13 5 0 9751.05 9818.82 148.17 o 15 5 0 132.06 150.64 21.59 o 17 5 0 3867.63 3933.51 151.23 o 19 5 0 6092.44 6330.48 287.36 o 0 6 0 1744.83 1677.95 93.20 o 2 6 0 1727.59 1707.68 36.09 o 4 6 0 242.03 253.04 17.09 o 6 6 0 1492.34 1431.40 50.43 o 8 6 0 1269.25 1273.86 41.08 o 10 6 0 414.12 386.09 30.51 o 12 6 0 580.97 565.52 36.16 o 14 6 0 720.59 725.17 40.68 o 16 6 0 534.71 545.47 41.90 o 18 6 0 0.02 2.63 22.96 o 1 7 0 335.96 349.06 29.19 o 3 7 0 7976.87 7976.13 114.25 o 5 7 0 8546.57 8420.58 123.87 o 7 7 0 353.44 386.54 23.42 o 9 7 0 733.83 787.86 41.96 o 11 7 0 3493.33 3505.34 94.29 o 13 7 0 3485.08 3562.04 92.53 o 15 7 0 508.55 534.41 39.60 o 17 7 0 716.33 699.31 63.11 o 0 8 0 26439.92 26574.04 622.22 o 2 8 0 11366.37 11299.18 187.97 o 4 8 0 84.06 122.58 26.12 o 6 8 0 11525.19 11503.37 233.64 o 8 8 0 17696.91 17693.96 795.18 o 10 8 0 5575.85 5144.83 141.26 o 12 8 0 280.03 277.12 37.38 o 14 8 0 6673.65 6818.98 150.18 o 16 8 0 6599.66 6753.44 484.47 o 1 9 0 3566.77 3666.67 99.07 o 3 9 0 14476.25 14420.00 255.72 o 5 9 0 9601.54 9659.11 249.03 o 7 9 0 1263.18 1244.70 67.64 o 9 9 0 3286.23 3345.11 120.01 o 11 9 0 10512.10 11092.69 428.62 o 13 9 0 3740.80 3676.01 126.85 o 0 10 0 2400.24 2465.37 156.80 o 2 10 0 674.11 752.99 48.57 o 4 10 0 27.16 39.26 22.68 o 6 10 0 1434.37 1408.86 67.49 o 8 10 0 1525.35 1411.69 71.31 o 10 10 0 110.35 135.78 30.83 o 1 11 0 364.75 395.30 48.07 o 3 11 0 919.40 963.01 80.50 o 5 11 0 991.93 1125.05 88.47 o 7 11 0 360.27 420.65 59.94 o 9 11 0 69.70 108.93 50.17 o 0 12 0 7661.06 7510.29 353.94 o 2 12 0 2284.81 2397.88 187.12 o -21 1 1 2261.01 2402.00 128.75 o -19 1 1 6867.72 7043.84 190.28 o -17 1 1 2592.14 2617.02 97.11 o -15 1 1 613.11 695.16 31.56 o -13 1 1 9785.26 10021.05 129.55 o -11 1 1 23247.13 22528.24 278.47 o -9 1 1 8032.56 8382.37 105.38 o -7 1 1 5733.65 6143.89 66.01 o -5 1 1 38358.41 36968.26 400.07 o -3 1 1 45611.14 44378.97 419.34 o -1 1 1 15360.66 15703.05 174.83 o 1 1 1 9936.10 10071.41 135.87 o 3 1 1 64579.76 59143.00 534.06 o 5 1 1 30776.77 30377.20 399.78 o 7 1 1 2205.28 2370.48 50.91 o 9 1 1 5367.41 5623.48 95.61 o 11 1 1 21277.55 21577.77 274.22 o 13 1 1 10143.08 10122.75 160.74 o 15 1 1 88.21 154.38 26.85 o 17 1 1 2264.09 2132.99 88.45 o 19 1 1 5012.39 5310.48 162.28 o -20 2 1 1222.37 1151.52 80.52 o -18 2 1 3849.49 3732.86 151.74 o -16 2 1 21040.39 21107.92 346.88 o -14 2 1 17201.86 17051.91 256.18 o -12 2 1 1826.02 1846.18 45.86 o -10 2 1 18849.26 18632.24 238.31 o -8 2 1 72415.39 69702.40 722.81 o -6 2 1 45254.59 44218.48 440.55 o -4 2 1 142.71 215.53 9.05 o -2 2 1 50034.87 47295.27 841.39 o 0 2 1 137191.28 115006.45 1497.17 o 2 2 1 59303.51 55155.58 643.22 o 4 2 1 1895.98 2198.16 30.15 o 6 2 1 44988.09 43231.44 513.06 o 8 2 1 57977.98 55888.91 723.72 o 10 2 1 18488.73 18245.31 286.64 o 12 2 1 2177.20 2231.44 54.73 o 14 2 1 18223.84 17663.95 323.33 o 16 2 1 15524.65 15490.77 318.85 o 18 2 1 3341.88 3171.22 173.63 o 20 2 1 1041.45 999.04 113.13 o -21 3 1 3462.96 3470.09 267.16 o -19 3 1 5903.17 5715.56 195.19 o -17 3 1 3701.29 3735.47 106.68 o -15 3 1 10.98 63.44 33.35 o -13 3 1 18535.11 18480.94 246.04 o -11 3 1 20008.79 20222.35 243.31 o -9 3 1 7436.23 7785.86 148.38 o -7 3 1 762.79 745.92 21.88 o -5 3 1 50765.22 49501.58 554.80 o -3 3 1 52706.23 49710.43 1388.92 o -1 3 1 7879.84 8482.78 171.13 o 1 3 1 15350.59 15835.96 156.76 o 3 3 1 34948.11 34258.81 369.06 o 5 3 1 43812.01 43937.06 475.92 o 7 3 1 3262.49 3340.27 53.03 o 9 3 1 14361.09 14519.35 179.47 o 11 3 1 14985.49 14686.09 240.78 o 13 3 1 13097.46 13049.43 205.22 o 15 3 1 240.73 274.48 28.36 o 17 3 1 5196.86 5101.96 148.43 o 19 3 1 5388.06 5208.96 186.25 o -20 4 1 187.68 248.06 53.49 o -18 4 1 10.97 22.44 23.26 o -16 4 1 640.75 713.80 47.70 o -14 4 1 231.49 217.66 28.99 o -12 4 1 538.80 544.72 27.66 o -10 4 1 284.91 311.64 20.34 o -8 4 1 1079.56 1267.22 31.70 o -6 4 1 626.94 664.58 17.98 o -4 4 1 613.03 629.35 16.05 o -2 4 1 2225.68 2312.82 36.06 o 0 4 1 666.82 668.33 20.93 o 2 4 1 1657.13 1759.40 36.30 o 4 4 1 127.04 173.87 8.73 o 6 4 1 1341.49 1335.65 24.47 o 8 4 1 574.28 619.20 24.93 o 10 4 1 452.50 432.33 23.37 o 12 4 1 664.64 648.40 36.34 o 14 4 1 243.29 310.35 30.23 o 16 4 1 296.50 322.27 36.94 o 18 4 1 14.64 14.89 24.60 o 20 4 1 297.70 381.08 123.18 o -19 5 1 2927.12 3096.90 124.90 o -17 5 1 932.33 988.77 52.32 o -15 5 1 532.69 529.51 33.90 o -13 5 1 5774.48 5948.25 101.96 o -11 5 1 7972.04 8306.37 165.24 o -9 5 1 2316.48 2449.64 57.58 o -7 5 1 1791.00 1860.43 38.93 o -5 5 1 14503.30 14561.66 176.67 o -3 5 1 14995.69 15030.61 190.86 o -1 5 1 3501.77 3510.02 53.74 o 1 5 1 3805.75 3700.22 57.75 o 3 5 1 15993.27 16313.73 211.53 o 5 5 1 11992.51 12467.37 239.50 o 7 5 1 1752.45 1723.86 36.90 o 9 5 1 2517.20 2482.33 52.81 o 11 5 1 8016.13 8185.84 126.53 o 13 5 1 4647.91 4736.25 98.33 o 15 5 1 303.87 320.95 32.25 o 17 5 1 777.17 832.32 59.63 o 19 5 1 2664.18 2783.79 248.26 o -18 6 1 1368.71 1431.28 73.02 o -16 6 1 12311.71 12830.88 227.45 o -14 6 1 10997.41 11018.89 179.51 o -12 6 1 580.65 618.19 39.92 o -10 6 1 12549.41 12166.55 193.32 o -8 6 1 24723.83 24802.48 467.39 o -6 6 1 23643.61 23144.68 273.75 o -4 6 1 860.28 902.68 25.12 o -2 6 1 36848.93 35708.43 429.62 o 0 6 1 32464.77 32701.37 465.43 o 2 6 1 21365.92 21166.97 328.89 o 4 6 1 8.62 78.43 28.39 o 6 6 1 26701.85 25704.66 298.05 o 8 6 1 26640.78 26292.52 379.54 o 10 6 1 7760.64 7754.66 123.01 o 12 6 1 715.22 772.74 53.91 o 14 6 1 7876.02 7844.41 150.13 o 16 6 1 12763.33 12922.63 280.82 o 18 6 1 1449.96 1506.57 127.62 o -17 7 1 2180.45 2183.24 89.41 o -15 7 1 20.03 37.67 21.42 o -13 7 1 8271.69 8152.80 156.07 o -11 7 1 11919.26 11480.19 212.63 o -9 7 1 7435.43 7049.16 143.15 o -7 7 1 2295.19 2369.02 56.76 o -5 7 1 21677.07 21255.54 261.40 o -3 7 1 15046.62 14870.96 226.06 o -1 7 1 10362.60 10227.56 209.22 o 1 7 1 7795.45 7807.32 149.03 o 3 7 1 24339.86 23239.44 301.22 o 5 7 1 14175.48 14224.36 213.43 o 7 7 1 2159.10 2084.20 66.02 o 9 7 1 6346.33 6253.92 183.17 o 11 7 1 11903.56 11725.25 215.62 o 13 7 1 7693.66 7850.70 152.79 o 15 7 1 14.34 41.78 19.78 o 17 7 1 2213.51 2245.13 120.37 o -16 8 1 601.64 598.39 49.18 o -14 8 1 938.09 961.98 53.27 o -12 8 1 543.27 554.73 39.73 o -10 8 1 321.92 332.46 31.68 o -8 8 1 1624.93 1659.43 68.51 o -6 8 1 1522.71 1460.22 53.57 o -4 8 1 160.38 162.05 24.82 o -2 8 1 1508.79 1517.30 49.49 o 0 8 1 1894.53 1933.53 57.94 o 2 8 1 1268.47 1207.12 47.12 o 4 8 1 76.79 165.74 19.22 o 6 8 1 1907.26 1781.09 72.27 o 8 8 1 1106.72 1142.98 57.77 o 10 8 1 315.69 284.09 30.48 o 12 8 1 361.37 370.52 33.91 o 14 8 1 1057.01 1047.38 60.99 o -15 9 1 41.70 14.08 91.21 o -13 9 1 3011.78 3238.39 104.45 o -11 9 1 1178.65 1149.35 69.68 o -9 9 1 171.21 141.07 26.62 o -7 9 1 214.71 205.67 28.27 o -5 9 1 4019.99 4261.38 97.90 o -3 9 1 2347.82 2477.44 76.31 o -1 9 1 605.55 688.90 43.72 o 1 9 1 955.07 1025.34 49.60 o 3 9 1 1893.35 1846.50 59.59 o 5 9 1 3468.69 3436.20 109.97 o 7 9 1 568.68 528.89 48.81 o 9 9 1 921.60 918.92 64.31 o 11 9 1 631.01 720.84 60.86 o 13 9 1 2299.92 2139.77 124.38 o -12 10 1 786.92 839.37 98.18 o -10 10 1 3876.47 3753.14 114.94 o -8 10 1 11649.01 11721.10 236.66 o -6 10 1 3834.08 3862.56 110.00 o -4 10 1 128.52 168.94 52.29 o -2 10 1 6377.31 6346.39 144.44 o 0 10 1 11322.09 11560.32 277.95 o 2 10 1 7880.31 7925.07 187.15 o 4 10 1 479.29 560.47 52.86 o 6 10 1 5559.09 5644.76 143.55 o 8 10 1 6386.95 6546.67 179.11 o 10 10 1 5831.07 6253.64 177.31 o -9 11 1 1994.17 1965.06 131.51 o -7 11 1 360.46 386.32 52.46 o -5 11 1 7412.19 7453.61 198.09 o -3 11 1 7189.43 7248.69 220.63 o -1 11 1 1660.50 1772.86 118.18 o 1 11 1 1935.78 2011.82 86.10 o 3 11 1 7075.18 6818.38 215.49 o 5 11 1 6382.61 6341.85 209.27 o 7 11 1 534.37 444.13 92.10 o 9 11 1 2661.43 3090.53 265.13 o -2 12 1 459.60 548.16 107.58 o 0 12 1 1810.93 1677.20 152.61 o 2 12 1 454.91 416.60 95.27 o -20 0 2 2103.93 2051.68 137.04 o -18 0 2 5457.68 5440.25 221.58 o -16 0 2 21272.66 21160.79 430.46 o -14 0 2 22127.29 20950.95 422.48 o -12 0 2 205.04 180.16 17.30 o -10 0 2 12307.95 11871.19 222.62 o -8 0 2 85920.51 81611.00 1426.27 o -6 0 2 74302.85 71871.23 974.50 o -4 0 2 14916.48 17084.38 226.92 o -2 0 2 14044.54 13669.79 206.34 o 2 0 2 77909.46 68020.38 1290.16 o 4 0 2 7308.57 8393.22 139.52 o 6 0 2 36792.91 34498.05 613.29 o 8 0 2 62019.17 58037.98 1345.62 o 10 0 2 13499.06 13861.86 284.50 o 12 0 2 642.30 813.51 107.07 o 14 0 2 24243.62 22144.38 587.05 o 16 0 2 13286.38 12844.06 390.47 o 18 0 2 1617.83 1482.24 108.22 o -21 1 2 3490.03 3783.51 160.81 o -19 1 2 6034.77 6121.32 174.73 o -17 1 2 4180.73 4097.51 135.86 o -15 1 2 555.56 566.51 25.72 o -13 1 2 11571.58 11538.49 148.86 o -11 1 2 28797.23 28614.64 308.87 o -9 1 2 6052.83 6231.29 93.88 o -7 1 2 3924.61 4146.44 58.12 o -5 1 2 30725.36 30725.94 315.28 o -3 1 2 91283.23 84500.82 1269.86 o -1 1 2 2378.52 2505.17 33.41 o 1 1 2 11132.77 11234.65 85.83 o 3 1 2 43730.93 42319.70 351.13 o 5 1 2 42467.89 42074.23 456.75 o 7 1 2 1132.24 1072.60 27.48 o 9 1 2 7360.35 7428.65 112.77 o 11 1 2 21131.24 20652.33 265.45 o 13 1 2 8096.41 8126.48 153.83 o 15 1 2 361.48 332.55 37.84 o 17 1 2 3368.75 3203.69 228.35 o 19 1 2 6491.53 6391.12 174.01 o -20 2 2 29.48 19.24 24.47 o -18 2 2 16.44 17.26 19.59 o -16 2 2 216.67 200.22 25.23 o -14 2 2 104.42 114.56 13.43 o -12 2 2 150.15 179.28 16.48 o -10 2 2 130.40 145.33 18.29 o -8 2 2 425.23 500.58 16.05 o -6 2 2 14.31 50.44 5.59 o -4 2 2 684.22 847.05 25.05 o -2 2 2 1001.10 1143.55 22.75 o 0 2 2 341.14 405.17 10.31 o 2 2 2 270.00 295.11 8.62 o 4 2 2 2.61 45.35 7.85 o 6 2 2 444.32 413.03 15.91 o 8 2 2 128.33 159.64 11.68 o 10 2 2 211.63 219.00 14.32 o 12 2 2 237.68 258.10 23.44 o 14 2 2 91.57 115.74 20.81 o 16 2 2 29.89 44.06 19.93 o 18 2 2 24.40 16.51 22.24 o 20 2 2 89.65 231.39 103.01 o -21 3 2 1542.22 1436.55 181.92 o -19 3 2 4098.21 4182.42 139.92 o -17 3 2 3610.78 3721.18 90.62 o -15 3 2 2587.63 2632.10 79.72 o -13 3 2 5586.26 5748.40 101.95 o -11 3 2 14401.09 14311.31 191.05 o -9 3 2 6795.56 7187.85 92.12 o -7 3 2 6202.63 6639.90 81.84 o -5 3 2 21591.95 21433.33 359.04 o -3 3 2 29036.03 29646.15 324.25 o -1 3 2 2358.99 2357.05 40.74 o 1 3 2 1396.75 1301.66 21.10 o 3 3 2 38944.59 38687.75 664.43 o 5 3 2 20783.27 20951.11 257.73 o 7 3 2 136.54 179.88 13.83 o 9 3 2 865.83 890.69 23.53 o 11 3 2 17386.37 17002.66 246.41 o 13 3 2 6264.72 6377.50 117.14 o 15 3 2 20.38 47.89 18.08 o 17 3 2 972.11 914.70 74.22 o 19 3 2 3787.70 4115.68 157.11 o -20 4 2 394.85 441.88 63.98 o -18 4 2 4182.26 4433.31 109.46 o -16 4 2 11135.97 11485.79 228.37 o -14 4 2 21467.00 21629.83 275.08 o -12 4 2 333.79 343.17 19.74 o -10 4 2 18402.56 18222.99 240.32 o -8 4 2 37483.55 36284.80 390.21 o -6 4 2 37562.21 36493.16 614.89 o -4 4 2 189.34 257.19 37.28 o -2 4 2 36957.45 37258.52 576.72 o 0 4 2 84349.50 80344.01 1290.64 o 2 4 2 20289.40 20018.65 274.24 o 4 4 2 152.82 198.31 12.59 o 6 4 2 26099.33 25868.28 269.34 o 8 4 2 52810.89 51099.50 520.30 o 10 4 2 5587.13 5685.49 100.87 o 12 4 2 638.13 669.59 35.63 o 14 4 2 11238.40 11251.22 224.35 o 16 4 2 14653.52 14470.94 252.50 o 18 4 2 1606.82 1761.05 93.05 o -19 5 2 6315.59 6410.03 335.13 o -17 5 2 3686.99 3793.22 120.42 o -15 5 2 158.32 174.11 25.24 o -13 5 2 10406.42 10144.17 159.64 o -11 5 2 20179.71 19899.87 271.57 o -9 5 2 6208.97 6176.03 122.89 o -7 5 2 2352.42 2372.73 47.45 o -5 5 2 27252.53 27422.58 323.04 o -3 5 2 34977.46 34030.28 405.68 o -1 5 2 5699.98 5845.25 122.84 o 1 5 2 7737.66 7872.71 119.99 o 3 5 2 31506.42 30897.88 359.60 o 5 5 2 24053.34 23887.08 262.94 o 7 5 2 1541.83 1591.70 36.80 o 9 5 2 7056.61 6885.93 107.43 o 11 5 2 16525.48 16303.75 220.73 o 13 5 2 7245.51 7383.17 145.60 o 15 5 2 49.83 77.16 20.40 o 17 5 2 3018.94 3090.88 117.16 o -18 6 2 4.04 4.71 27.14 o -16 6 2 733.21 739.57 53.59 o -14 6 2 664.14 586.83 41.24 o -12 6 2 486.83 466.81 29.03 o -10 6 2 190.15 195.11 18.63 o -8 6 2 1898.77 2026.58 61.84 o -6 6 2 1165.26 1186.25 48.88 o -4 6 2 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