#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:54:21 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181895 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/95/2239552.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_2239552 _cell_angle_alpha 90.000 _cell_angle_beta 123.100 _cell_angle_gamma 90.000 _cell_length_a 33.7654 _cell_length_b 4.4569 _cell_length_c 19.9769 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7488 _cod_data_source_file bg2528Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2_c_1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 509.97 _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, -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 4 0 0 221602.58 234878.44 2531.96 o 6 0 0 651.35 564.69 35.68 o 8 0 0 39541.82 41968.41 727.96 o 10 0 0 9.46 23.02 35.12 o 12 0 0 150337.53 155755.45 1876.19 o 14 0 0 5392.73 5714.57 126.38 o 16 0 0 64098.74 60679.00 1101.12 o 18 0 0 1515.20 1565.91 95.41 o 20 0 0 20176.70 20221.10 497.51 o 22 0 0 7038.29 6595.66 203.03 o 24 0 0 1901.00 2177.82 165.87 o 1 1 0 62253.14 62295.38 950.76 o 3 1 0 61969.13 62360.21 553.19 o 5 1 0 64765.96 66064.98 532.76 o 7 1 0 60647.98 61086.72 576.71 o 9 1 0 93078.05 99288.94 939.42 o 11 1 0 21649.31 21458.57 213.75 o 13 1 0 76739.76 81629.84 806.74 o 15 1 0 9062.08 9231.69 123.84 o 17 1 0 14335.31 15047.29 204.38 o 19 1 0 15151.35 15599.11 270.73 o 21 1 0 8842.40 8305.20 185.10 o 23 1 0 9928.38 10903.94 294.67 o 25 1 0 15746.54 13497.29 699.76 o 0 2 0 80080.93 80913.22 2938.18 o 2 2 0 987.55 946.38 26.85 o 4 2 0 70139.09 69515.45 743.57 o 6 2 0 1665.67 1765.35 26.85 o 8 2 0 76900.10 78964.02 760.45 o 10 2 0 4.60 67.15 11.45 o 12 2 0 39715.29 39954.57 395.07 o 14 2 0 177.11 216.84 18.46 o 16 2 0 19867.51 19460.99 246.54 o 18 2 0 2580.44 2450.89 62.93 o 20 2 0 24131.25 24382.03 366.09 o 22 2 0 68.04 156.65 39.57 o 24 2 0 13160.88 13739.03 461.98 o 26 2 0 261.47 384.32 124.18 o 28 2 0 7181.15 6913.09 315.45 o 30 2 0 0.34 2.73 80.04 o 32 2 0 4270.63 4299.51 324.65 o 34 2 0 177.86 444.68 160.96 o 1 3 0 23299.30 23153.54 374.71 o 3 3 0 25047.50 24780.60 364.29 o 5 3 0 24401.08 23777.03 326.77 o 7 3 0 17475.23 17116.20 205.27 o 9 3 0 13192.89 13647.49 165.02 o 11 3 0 12681.63 12092.37 126.73 o 13 3 0 14344.61 14963.16 179.72 o 15 3 0 28812.09 28583.42 344.50 o 17 3 0 6928.46 6995.63 117.34 o 19 3 0 5689.02 5977.11 145.19 o 21 3 0 2109.78 2291.74 95.85 o 23 3 0 2173.75 2257.20 103.00 o 25 3 0 805.54 710.72 65.31 o 27 3 0 7193.99 7446.91 262.99 o 29 3 0 229.48 96.54 76.85 o 31 3 0 209.31 140.30 87.97 o 0 4 0 4074.32 3928.35 171.07 o 2 4 0 405.80 281.74 23.65 o 4 4 0 15192.03 14790.77 208.06 o 6 4 0 50.60 45.98 20.00 o 8 4 0 26705.68 26452.43 352.04 o 10 4 0 3377.04 3609.99 69.58 o 12 4 0 13488.06 13908.53 210.03 o 14 4 0 1861.02 2050.12 60.78 o 16 4 0 3874.88 4014.54 94.74 o 18 4 0 20.81 28.53 29.37 o 20 4 0 4347.87 4345.48 149.22 o 22 4 0 130.02 86.68 60.27 o 24 4 0 9119.25 9479.01 303.95 o 26 4 0 3.32 59.68 67.06 o 1 5 0 11409.25 11570.35 239.34 o 3 5 0 2225.04 2189.19 79.57 o 5 5 0 7782.78 7746.94 150.20 o 7 5 0 444.84 464.27 42.56 o 9 5 0 912.85 888.56 46.83 o 11 5 0 1423.95 1321.67 69.87 o 13 5 0 4240.42 4210.50 129.37 o 15 5 0 4970.88 4622.94 121.32 o 17 5 0 4415.18 4479.14 253.19 o 19 5 0 511.86 485.11 65.44 o -25 1 1 242.00 256.91 58.61 o -23 1 1 1453.49 1542.27 75.67 o -21 1 1 5291.06 5302.63 117.66 o -19 1 1 510.80 466.86 26.87 o -17 1 1 4293.98 4247.75 77.71 o -15 1 1 120.63 130.34 27.78 o -13 1 1 10120.10 11408.82 128.27 o -11 1 1 13.75 10.27 10.16 o -9 1 1 151.95 159.62 11.25 o -7 1 1 15000.83 15744.00 118.50 o -5 1 1 52683.76 53482.60 411.69 o -3 1 1 280.82 410.08 15.78 o -1 1 1 566.87 624.60 16.09 o 1 1 1 10781.24 11107.47 137.01 o 3 1 1 7658.94 8156.96 81.16 o 5 1 1 1383.72 1368.71 24.99 o 7 1 1 2787.57 2888.90 38.20 o 9 1 1 1011.01 1084.72 30.17 o 11 1 1 21298.01 22532.15 224.91 o 13 1 1 400.52 581.40 24.50 o 15 1 1 5513.99 5761.68 88.19 o 17 1 1 2371.55 2236.72 58.74 o 19 1 1 707.22 702.57 39.40 o 21 1 1 3363.82 3276.96 97.44 o 23 1 1 15.88 14.34 41.42 o 25 1 1 144.66 109.12 111.85 o 27 1 1 3286.85 2853.61 305.55 o -36 2 1 349.61 188.24 144.59 o -34 2 1 112.36 171.02 124.74 o -32 2 1 3.59 0.00 98.74 o -30 2 1 561.66 234.38 83.99 o -28 2 1 5015.18 4565.30 253.08 o -26 2 1 407.69 324.12 73.42 o -24 2 1 3798.78 3697.84 185.61 o -22 2 1 2309.21 2182.99 79.09 o -20 2 1 17.47 22.24 19.97 o -18 2 1 562.16 557.11 28.03 o -16 2 1 1944.16 1877.24 46.29 o -14 2 1 10799.53 10769.79 129.56 o -12 2 1 5403.83 5051.13 58.09 o -10 2 1 287.58 274.67 13.20 o -8 2 1 9423.14 8975.54 101.77 o -6 2 1 430.12 473.39 13.96 o -4 2 1 4884.79 4627.28 49.81 o -2 2 1 2925.56 2969.65 59.61 o 0 2 1 268.27 245.55 12.12 o 2 2 1 7062.22 6722.21 85.27 o 4 2 1 17540.10 17712.42 174.98 o 6 2 1 5721.04 5665.07 69.25 o 8 2 1 34108.65 35144.05 330.88 o 10 2 1 9.36 30.53 11.45 o 12 2 1 2292.70 2413.70 41.56 o 14 2 1 2965.04 3015.97 57.68 o 16 2 1 404.69 458.03 27.70 o 18 2 1 5254.32 5396.72 99.42 o 20 2 1 9917.11 10043.31 173.98 o 22 2 1 1695.09 1830.21 119.04 o 24 2 1 1115.43 1124.68 124.13 o 26 2 1 28.26 127.41 71.06 o 28 2 1 594.79 480.22 155.50 o 30 2 1 242.79 145.95 145.95 o 32 2 1 1.07 0.00 117.31 o 34 2 1 25.54 0.00 133.68 o -33 3 1 37.46 0.00 122.77 o -31 3 1 1499.13 1745.50 134.14 o -29 3 1 20.16 74.28 74.23 o -27 3 1 22.71 34.82 67.57 o -25 3 1 1458.12 1376.92 99.65 o -23 3 1 67.72 50.78 42.12 o -21 3 1 7754.85 7921.92 171.03 o -19 3 1 4043.89 3980.30 159.59 o -17 3 1 10309.04 10147.02 137.97 o -15 3 1 2339.04 2263.67 49.44 o -13 3 1 1122.88 1255.82 24.32 o -11 3 1 537.93 516.68 17.66 o -9 3 1 6887.35 6824.72 94.39 o -7 3 1 172.63 234.35 14.72 o -5 3 1 12280.81 11718.73 165.26 o -3 3 1 3856.53 3588.17 59.83 o -1 3 1 4836.77 4397.91 71.50 o 1 3 1 18682.36 18812.04 260.45 o 3 3 1 5236.51 5184.26 72.89 o 5 3 1 435.73 524.02 17.45 o 7 3 1 2362.44 2328.37 50.21 o 9 3 1 421.78 509.74 20.32 o 11 3 1 15735.66 15221.98 171.50 o 13 3 1 1529.90 1525.48 38.00 o 15 3 1 9469.70 9722.45 148.85 o 17 3 1 1400.78 1388.50 63.01 o 19 3 1 216.91 230.07 38.94 o 21 3 1 171.47 188.34 45.60 o 23 3 1 727.67 766.36 68.00 o 25 3 1 601.82 727.27 75.68 o 27 3 1 1056.81 900.67 106.04 o 29 3 1 920.30 606.02 177.39 o 31 3 1 1583.11 1396.74 600.19 o -28 4 1 1425.13 1228.90 199.63 o -26 4 1 0.76 3.82 64.63 o -24 4 1 2177.90 2279.88 142.94 o -22 4 1 739.60 689.05 74.90 o -20 4 1 1294.36 1201.70 67.90 o -18 4 1 240.00 237.96 31.11 o -16 4 1 4610.57 4629.82 104.91 o -14 4 1 427.21 469.63 34.93 o -12 4 1 17239.87 17106.11 255.86 o -10 4 1 498.22 526.47 25.21 o -8 4 1 16104.08 16049.26 258.94 o -6 4 1 25.23 17.81 20.30 o -4 4 1 5612.97 5509.09 125.89 o -2 4 1 1677.96 1536.89 50.28 o 0 4 1 7468.34 7435.87 182.29 o 2 4 1 3019.12 2795.68 74.35 o 4 4 1 12018.13 12081.70 197.36 o 6 4 1 827.66 649.69 23.02 o 8 4 1 2561.14 2510.94 55.03 o 10 4 1 300.48 258.29 21.09 o 12 4 1 2232.65 2464.18 62.60 o 14 4 1 275.66 289.73 31.23 o 16 4 1 4298.57 4515.72 103.42 o 18 4 1 1620.85 1558.10 69.98 o 20 4 1 1406.78 1562.18 96.81 o 22 4 1 444.00 393.32 74.07 o 24 4 1 3906.90 4256.54 196.28 o 26 4 1 81.83 2.73 68.46 o -21 5 1 2085.37 2057.70 131.32 o -19 5 1 575.23 629.05 109.80 o -17 5 1 3420.10 3489.19 213.44 o -15 5 1 324.56 270.14 34.29 o -13 5 1 7550.30 7659.16 184.57 o -11 5 1 1833.85 1573.48 71.27 o -9 5 1 7379.41 7819.57 174.54 o -7 5 1 2858.64 2763.40 85.62 o -5 5 1 1549.09 1607.77 59.17 o -3 5 1 1993.55 1991.17 83.89 o -1 5 1 5633.55 5850.09 151.66 o 1 5 1 2013.17 2125.06 93.41 o 3 5 1 14293.21 14657.55 243.54 o 5 5 1 2031.93 2021.72 71.63 o 7 5 1 6469.05 6318.54 142.81 o 9 5 1 1067.49 1138.53 59.82 o 11 5 1 2933.00 3052.46 94.63 o 13 5 1 117.13 138.67 31.26 o 15 5 1 2861.78 2871.61 118.13 o 17 5 1 6.29 0.00 47.72 o 19 5 1 3818.86 3673.11 178.29 o -26 0 2 23158.67 22010.70 728.07 o -24 0 2 20173.72 21171.89 712.79 o -22 0 2 15292.18 14988.30 418.59 o -20 0 2 63997.20 68322.89 1227.99 o -18 0 2 1588.04 1543.03 85.38 o -16 0 2 71185.80 72616.98 1192.32 o -14 0 2 13463.40 13678.06 106.64 o -12 0 2 17298.55 16641.97 101.31 o -10 0 2 110670.23 118404.00 1756.15 o -8 0 2 158268.53 161568.27 2453.13 o -6 0 2 189747.83 194337.52 1635.67 o -4 0 2 47188.68 48272.50 397.66 o -2 0 2 162.12 239.36 82.21 o 0 0 2 985.65 975.30 47.24 o 2 0 2 3954.79 4292.00 41.33 o 4 0 2 28931.30 30317.25 280.03 o 6 0 2 136512.33 149591.33 1969.01 o 8 0 2 3170.01 3368.57 83.76 o 10 0 2 29884.39 29553.73 380.72 o 12 0 2 46331.37 47917.71 630.40 o 14 0 2 5839.85 5185.37 126.31 o 16 0 2 47452.22 47765.47 979.49 o 18 0 2 11903.98 12111.64 306.35 o 20 0 2 4396.18 4206.77 158.01 o 22 0 2 39094.70 40616.59 1229.45 o -25 1 2 16345.14 16004.32 363.09 o -23 1 2 79.57 153.71 33.24 o -21 1 2 16648.50 16065.57 345.95 o -19 1 2 0.14 130.88 20.16 o -17 1 2 46819.99 47544.71 605.10 o -15 1 2 8714.73 9097.84 120.62 o -13 1 2 94990.82 93786.23 838.53 o -11 1 2 8825.89 8656.80 74.12 o -9 1 2 42277.30 41895.36 372.67 o -7 1 2 57278.02 57018.16 493.31 o -5 1 2 89931.26 89666.48 707.39 o -3 1 2 3909.93 3594.29 32.96 o -1 1 2 150473.42 152873.48 1370.40 o 1 1 2 6575.01 6443.40 66.46 o 3 1 2 121069.98 127577.78 1153.69 o 5 1 2 8863.99 9339.19 100.08 o 7 1 2 75803.88 78497.34 821.43 o 9 1 2 169.13 339.39 18.47 o 11 1 2 28605.82 29662.33 369.87 o 13 1 2 5775.83 6605.69 83.44 o 15 1 2 40821.08 41253.81 579.59 o 17 1 2 60.32 92.19 25.92 o 19 1 2 39742.38 38918.92 673.19 o 21 1 2 438.47 369.89 38.55 o 23 1 2 17569.06 17261.01 637.41 o 25 1 2 525.67 204.61 128.22 o 27 1 2 10328.90 8536.28 635.65 o -36 2 2 1036.77 1056.97 162.85 o -34 2 2 1988.89 1289.07 157.93 o -32 2 2 1474.71 1959.49 235.98 o -30 2 2 3192.10 2316.25 180.07 o -28 2 2 1880.95 2289.72 200.82 o -26 2 2 6997.80 6638.06 261.76 o -24 2 2 5280.79 5588.03 158.07 o -22 2 2 3306.42 3085.38 82.03 o -20 2 2 27852.70 27670.07 470.56 o -18 2 2 15359.60 15823.83 204.50 o -16 2 2 29042.63 28666.38 346.03 o -14 2 2 26078.34 26785.39 298.84 o -12 2 2 24000.26 24306.29 244.86 o -10 2 2 6669.13 6422.46 63.84 o -8 2 2 60132.11 58980.86 544.59 o -6 2 2 31860.88 32749.73 340.68 o -4 2 2 56251.54 55775.74 595.25 o -2 2 2 46998.26 47997.99 526.00 o 0 2 2 42064.84 41371.28 489.79 o 2 2 2 13565.66 13310.71 138.60 o 4 2 2 28337.73 29184.37 304.37 o 6 2 2 12782.01 11493.58 115.35 o 8 2 2 38188.29 39496.14 399.60 o 10 2 2 20501.14 20321.76 215.52 o 12 2 2 33813.41 35207.43 409.55 o 14 2 2 25098.86 26144.23 355.29 o 16 2 2 8147.86 8545.73 145.03 o 18 2 2 7661.28 8257.93 146.91 o 20 2 2 10299.84 10151.83 266.26 o 22 2 2 4801.37 5500.19 206.61 o 24 2 2 8277.03 8065.84 269.18 o 26 2 2 6814.39 7477.04 339.91 o 28 2 2 593.57 543.84 103.08 o 30 2 2 1225.04 1518.13 240.07 o 32 2 2 2367.50 1836.02 204.61 o -33 3 2 4035.06 3671.41 533.35 o -31 3 2 710.87 1005.84 122.37 o -29 3 2 4008.63 3958.87 238.01 o -27 3 2 864.67 722.40 101.47 o -25 3 2 11981.99 12344.03 339.37 o -23 3 2 138.40 320.98 45.92 o -21 3 2 35731.63 36374.87 686.53 o -19 3 2 2.17 102.44 23.41 o -17 3 2 28163.17 28258.05 316.98 o -15 3 2 576.84 724.40 24.74 o -13 3 2 21563.67 21372.28 229.55 o -11 3 2 1.90 39.24 13.17 o -9 3 2 28164.19 28634.27 315.24 o -7 3 2 4.54 55.91 13.73 o -5 3 2 50895.97 50323.72 603.98 o -3 3 2 158.96 124.58 13.21 o -1 3 2 37452.21 36649.00 419.79 o 1 3 2 2250.96 2550.63 45.09 o 3 3 2 11861.32 11805.69 139.78 o 5 3 2 1986.36 2393.71 42.42 o 7 3 2 44029.24 44600.41 553.30 o 9 3 2 295.59 320.40 15.15 o 11 3 2 32742.92 33153.33 385.68 o 13 3 2 1.15 31.74 17.22 o 15 3 2 4539.41 4696.47 98.08 o 17 3 2 1359.13 1492.32 70.97 o 19 3 2 12927.25 13461.97 306.30 o 21 3 2 74.00 122.37 49.02 o 23 3 2 6650.82 6598.94 197.38 o 25 3 2 0.13 26.23 50.44 o 27 3 2 2226.24 2427.36 126.72 o 29 3 2 131.65 38.91 76.49 o -28 4 2 2653.68 2847.28 260.86 o -26 4 2 495.36 341.12 113.79 o -24 4 2 1124.59 1144.25 167.46 o -22 4 2 130.34 118.18 54.62 o -20 4 2 3514.06 3357.90 107.56 o -18 4 2 9628.82 9771.22 192.86 o -16 4 2 5971.23 5920.69 141.78 o -14 4 2 7295.45 7405.65 140.27 o -12 4 2 15450.91 15253.74 245.72 o -10 4 2 104.41 91.44 21.30 o -8 4 2 9720.30 9360.18 160.13 o -6 4 2 855.90 850.53 33.97 o -4 4 2 5225.22 5272.73 120.10 o -2 4 2 10924.32 10686.79 185.26 o 0 4 2 14875.23 15018.83 334.07 o 2 4 2 10827.42 10592.03 154.79 o 4 4 2 16667.31 16839.21 232.84 o 6 4 2 921.80 788.06 31.20 o 8 4 2 11081.25 11456.39 164.42 o 10 4 2 3748.14 3534.61 76.83 o 12 4 2 1793.04 1856.58 61.71 o 14 4 2 11795.27 11604.63 218.95 o 16 4 2 1409.00 1535.20 63.99 o 18 4 2 6007.92 5966.95 160.81 o 20 4 2 6934.44 6853.24 221.63 o 22 4 2 603.49 715.62 92.93 o 24 4 2 1906.80 1730.65 119.36 o -21 5 2 5174.21 5278.81 255.19 o -19 5 2 1768.33 1647.20 159.48 o -17 5 2 1419.09 1366.77 80.73 o -15 5 2 735.23 589.32 38.94 o -13 5 2 2039.30 1976.04 81.90 o -11 5 2 421.96 468.45 45.27 o -9 5 2 8009.36 8165.85 180.49 o -7 5 2 65.43 28.17 29.30 o -5 5 2 6167.69 5935.69 122.93 o -3 5 2 3963.28 3830.85 118.88 o -1 5 2 2959.88 2965.99 107.54 o 1 5 2 7.06 26.37 29.44 o 3 5 2 1287.41 1205.58 57.69 o 5 5 2 853.35 695.40 46.43 o 7 5 2 5968.43 5451.08 195.23 o 9 5 2 93.81 32.04 22.99 o 11 5 2 9284.16 9313.28 180.09 o 13 5 2 22.02 56.64 33.83 o 15 5 2 1934.26 1974.20 113.59 o 17 5 2 110.26 175.35 58.66 o -27 1 3 3822.24 3444.92 240.79 o -25 1 3 989.90 916.47 57.67 o -23 1 3 366.89 353.81 34.78 o -21 1 3 1487.63 1215.64 39.65 o -19 1 3 3446.04 3438.92 73.06 o -17 1 3 742.17 691.52 27.47 o -15 1 3 9088.03 9743.82 95.93 o -13 1 3 1451.84 1366.34 22.97 o -11 1 3 1497.76 1463.58 29.14 o -9 1 3 3181.41 2768.33 37.37 o -7 1 3 88320.45 90945.37 775.83 o -5 1 3 15759.82 17062.40 141.62 o -3 1 3 5419.19 5890.36 53.85 o -1 1 3 10319.55 10392.83 99.86 o 1 1 3 5291.04 5778.11 63.51 o 3 1 3 1321.85 1118.94 23.67 o 5 1 3 210.10 220.79 15.84 o 7 1 3 13023.01 14306.56 143.64 o 9 1 3 91.51 27.45 11.35 o 11 1 3 7675.94 7867.94 145.51 o 13 1 3 163.20 126.37 20.73 o 15 1 3 657.27 621.95 35.76 o 17 1 3 4617.08 4715.79 112.49 o 19 1 3 609.79 552.73 36.75 o 21 1 3 4075.18 4040.54 193.55 o 23 1 3 2301.03 2217.96 259.17 o 25 1 3 131.96 0.00 125.49 o 27 1 3 510.10 150.05 139.13 o -38 2 3 122.45 16.37 144.59 o -36 2 3 304.82 116.27 124.23 o -34 2 3 3803.03 3388.71 469.24 o -32 2 3 2040.51 1934.32 169.76 o -30 2 3 373.78 285.18 104.16 o -28 2 3 1672.04 1332.87 166.27 o -26 2 3 302.62 270.31 64.25 o -24 2 3 633.12 593.41 40.94 o -22 2 3 11576.78 11647.88 166.34 o -20 2 3 6.64 16.97 14.82 o -18 2 3 14571.45 13904.89 180.14 o -16 2 3 2908.92 2965.11 50.36 o -14 2 3 6537.47 6847.29 74.89 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