#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:54:21 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181895 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/95/2239534.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_2239534 _cell_angle_alpha 90.000 _cell_angle_beta 125.770 _cell_angle_gamma 90.000 _cell_length_a 7.9263 _cell_length_b 19.0424 _cell_length_c 12.5861 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file hb7225Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' job in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 560.23 _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 97205.57 88512.38 2972.95 o 2 0 0 6260.32 6004.44 154.89 o 3 0 0 5093.11 5966.94 153.27 o 4 0 0 555.44 513.39 33.83 o 5 0 0 73112.45 83971.27 2542.51 o 6 0 0 19558.46 22173.49 757.02 o 7 0 0 8848.35 9513.92 485.18 o 8 0 0 19202.37 20009.96 944.62 o 1 1 0 13680.46 13820.53 230.47 o 2 1 0 901.27 909.66 33.52 o 3 1 0 17149.05 19207.67 341.33 o 4 1 0 54.86 217.15 26.30 o 5 1 0 5285.14 5629.03 139.15 o 6 1 0 7692.49 8366.77 234.65 o 7 1 0 179.85 332.79 73.32 o 8 1 0 10366.81 10729.41 390.84 o 1 2 0 619.92 1175.39 26.16 o 2 2 0 118899.38 111315.13 2222.37 o 3 2 0 46.67 43.34 21.58 o 4 2 0 1467.42 1645.10 64.22 o 5 2 0 17215.94 19007.12 403.27 o 6 2 0 32044.13 35932.43 899.06 o 7 2 0 54.46 97.91 77.91 o 8 2 0 636.62 781.23 95.63 o 1 3 0 40923.13 40706.43 638.91 o 2 3 0 86116.91 85763.32 1414.92 o 3 3 0 67302.09 68964.19 1379.90 o 4 3 0 16004.38 16337.57 442.46 o 5 3 0 235.51 254.20 31.27 o 6 3 0 12677.21 14068.29 370.78 o 7 3 0 19277.89 20532.58 683.29 o 8 3 0 11382.83 11050.47 364.83 o 0 4 0 21523.61 22473.69 499.78 o 1 4 0 27434.41 27462.39 443.90 o 2 4 0 119272.64 114269.53 2023.20 o 3 4 0 25192.83 24335.12 478.77 o 4 4 0 74352.38 77299.28 1835.39 o 5 4 0 10398.28 11282.00 231.66 o 6 4 0 260.23 286.91 55.21 o 7 4 0 3545.58 3939.46 186.24 o 8 4 0 6.82 86.53 91.33 o 1 5 0 489.59 494.74 19.79 o 2 5 0 35561.39 34721.86 618.72 o 3 5 0 1361.17 1327.96 42.42 o 4 5 0 7435.56 7358.20 189.63 o 5 5 0 5342.63 5459.91 130.92 o 6 5 0 15.24 46.90 51.10 o 7 5 0 8873.71 8952.69 333.90 o 8 5 0 285.70 326.59 116.57 o 0 6 0 111664.10 102937.98 2174.65 o 1 6 0 46560.15 47622.70 712.52 o 2 6 0 9831.04 10350.19 197.68 o 3 6 0 6738.10 6760.12 139.98 o 4 6 0 109894.30 108849.99 2345.31 o 5 6 0 6319.35 6731.66 238.04 o 6 6 0 7199.15 7238.34 231.92 o 7 6 0 17974.34 17733.80 599.21 o 8 6 0 974.86 1445.83 127.15 o 1 7 0 29995.63 30005.95 468.09 o 2 7 0 130982.30 128933.09 2502.76 o 3 7 0 37777.93 37500.80 740.59 o 4 7 0 18352.75 18118.52 382.13 o 5 7 0 8602.57 8666.09 214.43 o 6 7 0 3344.87 3313.49 155.93 o 7 7 0 25912.82 24791.66 820.31 o 8 7 0 2841.15 2713.40 163.52 o 0 8 0 1829.82 1524.57 41.24 o 1 8 0 11144.74 10213.20 171.89 o 2 8 0 90656.31 82906.79 1356.32 o 3 8 0 1903.10 1978.92 59.08 o 4 8 0 8177.84 8275.30 176.02 o 5 8 0 2570.75 2668.72 103.20 o 6 8 0 11918.61 11503.64 482.25 o 7 8 0 11.67 -2.24 86.77 o 1 9 0 8948.08 9078.07 158.21 o 2 9 0 22448.15 22787.45 369.49 o 3 9 0 18768.99 18288.29 330.86 o 4 9 0 4485.16 4541.14 101.61 o 5 9 0 11.57 22.75 41.60 o 6 9 0 4284.90 4183.54 172.53 o 7 9 0 8834.89 8338.97 464.52 o 0 10 0 151481.48 144929.92 3270.81 o 1 10 0 61607.62 59723.03 979.46 o 2 10 0 5955.86 5786.83 104.06 o 3 10 0 3091.22 2688.80 65.38 o 4 10 0 91.17 166.31 28.58 o 5 10 0 22555.05 23009.13 530.65 o 6 10 0 21509.92 20222.04 718.06 o 7 10 0 2150.91 2131.34 296.83 o 1 11 0 788.37 789.54 29.17 o 2 11 0 8699.63 8474.39 153.39 o 3 11 0 20.87 20.59 22.90 o 4 11 0 2114.68 2177.44 64.87 o 5 11 0 3228.54 3178.18 121.59 o 6 11 0 0.45 61.41 71.91 o 7 11 0 4265.31 3540.92 436.96 o 0 12 0 210112.52 198477.63 4497.37 o 1 12 0 4474.55 4620.38 102.07 o 2 12 0 858.94 870.50 36.53 o 3 12 0 8751.94 8488.12 165.44 o 4 12 0 422.49 613.72 43.81 o 5 12 0 51323.31 50235.75 1342.27 o 6 12 0 17166.30 16650.60 537.56 o 7 12 0 1260.61 1165.87 138.78 o 1 13 0 8699.76 8474.57 173.93 o 2 13 0 4729.80 4908.14 103.14 o 3 13 0 17762.24 17762.53 342.42 o 4 13 0 2145.15 2234.09 75.76 o 5 13 0 4725.17 4652.32 181.86 o 6 13 0 7849.67 7881.91 308.49 o 7 13 0 3408.62 2808.68 191.71 o 0 14 0 6697.35 6483.33 223.59 o 1 14 0 10539.68 10044.65 202.00 o 2 14 0 40558.77 39065.02 732.61 o 3 14 0 6926.34 6936.68 156.07 o 4 14 0 13280.24 13704.89 388.20 o 5 14 0 25.61 -11.95 54.96 o 6 14 0 2896.45 3198.43 200.72 o 1 15 0 12630.03 12541.35 257.37 o 2 15 0 24285.85 23377.57 465.66 o 3 15 0 13974.02 13888.46 299.58 o 4 15 0 5890.10 5873.84 160.56 o 5 15 0 46.80 31.76 72.88 o 6 15 0 3707.72 3580.86 164.39 o 0 16 0 206.67 337.30 51.03 o 1 16 0 3023.80 3079.70 82.94 o 2 16 0 11248.51 11229.39 245.31 o 3 16 0 22501.91 22991.32 588.47 o 4 16 0 45757.38 46732.50 1208.71 o 5 16 0 15439.35 15926.59 786.75 o 6 16 0 3979.95 4116.81 211.00 o 1 17 0 606.71 615.00 36.36 o 2 17 0 1529.79 1668.51 69.51 o 3 17 0 8279.81 8483.27 241.63 o 4 17 0 153.97 177.37 65.50 o 5 17 0 561.94 552.73 98.22 o 6 17 0 1674.76 1856.05 150.43 o 0 18 0 3132.36 3121.56 182.78 o 1 18 0 21512.55 21283.17 507.27 o 2 18 0 11645.38 11804.19 308.87 o 3 18 0 1494.31 1518.28 101.02 o 4 18 0 9186.48 9567.55 345.68 o 5 18 0 1038.11 1227.98 119.31 o 1 19 0 7800.00 7441.21 242.49 o 2 19 0 38821.01 38909.34 985.71 o 3 19 0 21886.56 21938.88 627.42 o 4 19 0 9199.45 9579.06 341.06 o 5 19 0 4382.10 4479.76 339.58 o 0 20 0 6696.57 6434.53 343.71 o 1 20 0 2661.68 2810.66 207.27 o 2 20 0 5872.93 5896.64 226.01 o 3 20 0 1963.15 2194.64 116.77 o 4 20 0 325.02 485.84 88.14 o 1 21 0 62.12 95.70 82.16 o 2 21 0 43.15 50.94 84.01 o 3 21 0 1839.93 1868.93 155.89 o 4 21 0 308.83 220.64 122.31 o 0 22 0 57196.07 56731.94 2209.76 o 1 22 0 20524.48 19429.09 708.40 o 2 22 0 62.59 93.09 94.93 o 3 22 0 143.19 334.64 135.94 o 1 23 0 4264.73 4576.13 251.17 o 2 23 0 6407.23 6504.60 417.96 o 3 23 0 1758.34 2075.43 197.54 o 0 24 0 8369.21 7983.90 697.87 o 1 24 0 1446.40 1620.48 190.62 o 2 24 0 2362.89 2888.36 438.29 o -8 1 1 1142.74 1146.38 104.32 o -7 1 1 2377.25 2522.55 127.73 o -6 1 1 22313.59 24560.72 557.60 o -5 1 1 1942.01 2253.08 70.23 o -4 1 1 91.24 219.26 34.10 o -3 1 1 4770.96 4793.54 98.43 o -2 1 1 8352.42 8606.98 160.51 o 1 1 1 1652.47 1800.63 49.16 o 2 1 1 1867.37 2039.23 57.73 o 3 1 1 752.57 1212.68 47.40 o 4 1 1 19576.03 22147.99 454.20 o 5 1 1 57419.82 65224.95 1369.51 o 6 1 1 159.61 211.09 54.62 o 7 1 1 12497.11 13466.12 463.08 o -8 2 1 13823.67 14023.15 444.93 o -7 2 1 2753.20 2881.01 153.00 o -6 2 1 4108.53 4338.58 135.65 o -5 2 1 40793.26 45341.84 1017.18 o -4 2 1 51381.49 53103.55 951.69 o -3 2 1 100022.78 97783.98 1521.08 o -2 2 1 3507.11 3659.32 68.79 o -1 2 1 881.07 1217.61 28.00 o 0 2 1 62134.02 58348.76 1834.19 o 1 2 1 16823.75 18599.82 366.68 o 2 2 1 40429.42 41460.96 834.89 o 3 2 1 8469.48 8281.26 287.31 o 4 2 1 2914.18 3026.06 101.63 o 5 2 1 36901.79 41256.30 908.47 o 6 2 1 16779.41 18210.30 506.08 o 7 2 1 13720.31 14280.32 445.46 o -8 3 1 43.69 129.43 93.64 o -7 3 1 7303.60 7826.91 295.97 o -6 3 1 2104.50 2246.81 79.18 o -5 3 1 14615.26 14973.06 355.37 o -4 3 1 10065.46 10578.10 230.98 o -3 3 1 8133.98 7099.95 130.76 o -2 3 1 1603.51 1414.51 30.22 o -1 3 1 448.17 651.28 27.88 o 0 3 1 2380.66 2356.70 42.95 o 1 3 1 123197.59 114322.10 2084.69 o 2 3 1 27509.33 25156.38 488.39 o 3 3 1 8870.14 9003.02 193.98 o 4 3 1 1996.35 1880.78 74.20 o 5 3 1 471.14 538.83 46.26 o 6 3 1 194.15 339.98 60.44 o 7 3 1 9164.31 9119.86 336.56 o -8 4 1 5659.73 5757.93 247.58 o -7 4 1 2856.53 2943.99 156.31 o -6 4 1 611.26 671.63 48.93 o -5 4 1 226.78 169.98 37.60 o -4 4 1 6939.48 7670.83 157.42 o -3 4 1 943.66 1231.91 34.17 o -2 4 1 32751.95 33664.90 518.58 o -1 4 1 595.03 536.14 18.01 o 0 4 1 4155.29 4095.03 71.54 o 1 4 1 104474.45 101047.91 1911.80 o 2 4 1 19798.71 19357.70 355.36 o 3 4 1 79776.40 79091.44 1619.56 o 4 4 1 1535.21 1502.07 67.67 o 5 4 1 87.16 118.20 36.19 o 6 4 1 14623.56 15528.48 509.03 o 7 4 1 5787.10 5645.51 235.37 o -8 5 1 6947.53 6741.50 275.20 o -7 5 1 47778.67 49024.23 1566.89 o -6 5 1 32789.29 33816.07 763.90 o -5 5 1 58693.50 59011.91 1702.45 o -4 5 1 5774.35 5422.10 110.97 o -3 5 1 5581.11 6076.93 109.55 o -2 5 1 66922.55 68329.95 1026.30 o -1 5 1 3527.22 4784.17 76.35 o 0 5 1 1398.59 1952.25 38.40 o 1 5 1 387.53 369.64 19.47 o 2 5 1 45964.88 43813.20 762.91 o 3 5 1 121166.67 115231.75 2267.62 o 4 5 1 65874.24 66862.44 1600.03 o 5 5 1 81.76 59.94 52.99 o 6 5 1 4540.35 4832.88 204.82 o 7 5 1 45.24 149.47 81.10 o -8 6 1 962.46 994.17 113.94 o -7 6 1 797.31 819.04 98.37 o -6 6 1 353.77 314.51 52.75 o -5 6 1 241.77 303.34 43.76 o -4 6 1 1553.28 1571.00 55.07 o -3 6 1 212.70 340.52 21.74 o -2 6 1 80.53 154.30 13.04 o -1 6 1 104.19 146.10 14.24 o 0 6 1 143.38 268.67 15.86 o 1 6 1 12415.67 11824.79 200.11 o 2 6 1 10266.27 9779.67 181.85 o 3 6 1 8783.69 8225.03 175.06 o 4 6 1 800.81 862.80 54.50 o 5 6 1 90.78 79.25 49.33 o 6 6 1 701.26 806.92 78.26 o 7 6 1 669.29 609.18 94.66 o -8 7 1 44.31 199.44 102.30 o -7 7 1 6569.85 6476.97 289.26 o -6 7 1 2397.79 2507.98 111.35 o -5 7 1 9726.58 10065.46 269.77 o -4 7 1 25.40 67.91 22.45 o -3 7 1 16600.34 16347.90 271.30 o -2 7 1 65436.25 63475.44 1003.51 o -1 7 1 19762.24 20653.58 297.49 o 0 7 1 13372.75 13566.77 219.05 o 1 7 1 25156.32 23705.84 449.83 o 2 7 1 49.57 79.71 13.83 o 3 7 1 38754.45 38307.30 691.86 o 4 7 1 11499.61 11699.25 273.60 o 5 7 1 4439.81 4483.13 154.61 o 6 7 1 286.16 366.78 70.24 o 7 7 1 24.82 161.70 86.55 o -8 8 1 7885.54 7537.59 340.28 o -7 8 1 4973.56 4412.85 219.66 o -6 8 1 18.08 16.60 60.07 o -5 8 1 6298.67 6325.26 154.19 o -4 8 1 41148.09 42072.71 758.03 o -3 8 1 13293.31 13696.35 229.76 o -2 8 1 28442.98 27670.78 450.84 o -1 8 1 376.92 387.53 20.91 o 0 8 1 639.85 898.93 24.63 o 1 8 1 79328.84 77805.84 1458.34 o 2 8 1 32367.74 32645.06 641.78 o 3 8 1 46447.65 45732.41 825.50 o 4 8 1 2463.39 2475.83 80.63 o 5 8 1 5880.90 5743.24 206.29 o 6 8 1 27716.66 27033.01 1863.22 o 7 8 1 13164.72 12475.57 626.74 o -8 9 1 196.25 245.61 115.06 o -7 9 1 17275.06 15932.50 761.51 o -6 9 1 8938.30 8585.12 369.64 o -5 9 1 19903.35 20698.80 429.46 o -4 9 1 7559.35 7494.96 177.00 o -3 9 1 127.02 124.32 18.43 o -2 9 1 12938.32 12805.34 215.21 o -1 9 1 20846.90 20848.59 324.19 o 0 9 1 8056.08 8254.98 144.15 o 1 9 1 39339.42 37890.12 652.70 o 2 9 1 28757.27 27063.73 490.44 o 3 9 1 334.76 409.87 37.59 o 4 9 1 13378.61 13130.26 294.80 o 5 9 1 5494.24 5204.94 277.39 o 6 9 1 596.57 465.09 93.51 o 7 9 1 16112.34 14794.31 669.07 o -7 10 1 2496.58 2272.92 148.78 o -6 10 1 559.97 454.04 73.16 o -5 10 1 20502.66 20369.37 439.70 o -4 10 1 21995.96 21890.78 419.09 o -3 10 1 31455.45 31339.86 540.04 o -2 10 1 1613.97 1682.05 44.13 o -1 10 1 128.82 238.06 14.37 o 0 10 1 32360.98 31818.63 546.16 o 1 10 1 660.30 863.27 27.15 o 2 10 1 20722.13 20780.52 381.31 o 3 10 1 12204.65 12011.48 259.99 o 4 10 1 3523.77 3409.09 105.05 o 5 10 1 15125.80 14633.66 389.61 o 6 10 1 1742.33 1608.41 152.43 o 7 10 1 2435.17 2280.59 192.83 o -7 11 1 391.59 228.02 107.21 o -6 11 1 13899.49 13309.42 392.35 o -5 11 1 373.21 470.01 47.78 o -4 11 1 195.48 340.15 39.42 o -3 11 1 6209.24 6160.08 126.25 o -2 11 1 14910.08 15032.73 272.46 o -1 11 1 138109.42 131298.09 2058.66 o 0 11 1 82484.99 77937.92 1377.35 o 1 11 1 7828.18 7583.00 133.00 o 2 11 1 424.60 451.85 23.83 o 3 11 1 1054.28 1390.16 52.50 o 4 11 1 10154.61 10138.44 230.52 o 5 11 1 45158.29 44514.68 1119.19 o 6 11 1 104.55 104.47 101.19 o 7 11 1 10087.93 8983.77 598.40 o -7 12 1 697.28 484.18 117.45 o -6 12 1 2417.27 2447.66 134.38 o -5 12 1 10071.35 9946.91 256.63 o -4 12 1 17607.50 17623.70 336.99 o -3 12 1 22788.09 22181.01 406.00 o -2 12 1 8854.97 8767.73 166.95 o -1 12 1 208.16 245.38 26.55 o 0 12 1 15575.37 15562.74 287.96 o 1 12 1 5363.06 5789.93 109.56 o 2 12 1 4177.58 4248.66 88.93 o 3 12 1 198.54 238.07 27.17 o 4 12 1 2902.23 3140.10 109.27 o 5 12 1 10755.68 10534.78 348.10 o 6 12 1 11359.53 11272.91 407.47 o -7 13 1 2710.18 2655.11 224.61 o -6 13 1 11933.11 12370.42 442.49 o -5 13 1 2801.86 2833.25 134.06 o -4 13 1 1877.89 1829.05 69.11 o -3 13 1 1502.40 1457.92 62.92 o -2 13 1 1623.74 1493.64 48.47 o -1 13 1 5874.90 6060.61 121.35 o 0 13 1 651.92 816.88 40.08 o 1 13 1 19669.76 18928.20 341.27 o 2 13 1 14929.26 14136.72 256.07 o 3 13 1 360.51 415.85 33.43 o 4 13 1 4469.00 4638.25 119.74 o 5 13 1 19415.48 20013.84 583.34 o 6 13 1 63.79 112.95 135.13 o -7 14 1 4642.16 4411.53 408.32 o -6 14 1 55.37 -72.38 72.38 o -5 14 1 9919.34 9874.28 336.92 o -4 14 1 13938.69 14176.74 304.72 o -3 14 1 35893.96 35898.23 697.53 o -2 14 1 1072.86 1062.46 49.17 o -1 14 1 1185.06 1235.18 38.69 o 0 14 1 60871.59 59267.19 1093.81 o 1 14 1 25403.60 24972.07 445.86 o 2 14 1 42358.38 42151.30 789.93 o 3 14 1 1662.47 1764.78 63.89 o 4 14 1 922.90 1037.62 72.00 o 5 14 1 10754.41 11103.35 348.20 o 6 14 1 7548.29 6799.90 401.57 o -6 15 1 11603.02 11513.69 431.52 o -5 15 1 1860.13 1925.47 118.86 o -4 15 1 15868.42 16249.01 400.24 o -3 15 1 4142.54 4234.03 126.27 o -2 15 1 3298.46 3376.76 85.26 o -1 15 1 4956.35 5000.40 130.38 o 0 15 1 2435.86 2853.94 76.68 o 1 15 1 18054.88 17377.17 352.59 o 2 15 1 265.03 287.12 34.71 o 3 15 1 45064.80 44824.00 965.00 o 4 15 1 13455.68 13178.34 377.26 o 5 15 1 5756.28 5680.36 214.26 o 6 15 1 138.07 213.03 119.78 o -6 16 1 3.17 -14.77 93.86 o -5 16 1 1409.75 1497.55 111.41 o -4 16 1 3.21 82.26 51.75 o -3 16 1 338.60 379.54 44.96 o -2 16 1 8501.14 8432.01 182.70 o -1 16 1 52.53 77.29 31.45 o 0 16 1 5422.27 5461.86 130.60 o 1 16 1 4359.69 4166.46 109.01 o 2 16 1 1786.52 1724.95 64.75 o 3 16 1 9338.43 9673.91 258.50 o 4 16 1 35.23 34.02 53.16 o 5 16 1 158.04 160.87 83.98 o -6 17 1 11806.33 11425.75 427.93 o -5 17 1 21751.72 21448.01 885.23 o -4 17 1 183.77 286.23 64.41 o -3 17 1 8382.08 8379.13 215.18 o -2 17 1 44624.73 44294.48 942.52 o -1 17 1 6200.11 6120.98 161.48 o 0 17 1 2384.67 2406.04 74.22 o 1 17 1 198.15 218.69 37.88 o 2 17 1 13532.56 13264.47 301.33 o 3 17 1 35682.25 34987.07 903.65 o 4 17 1 23029.63 23231.85 1058.04 o 5 17 1 558.72 475.66 99.36 o -6 18 1 515.82 471.68 119.50 o -5 18 1 1469.73 1501.68 103.76 o -4 18 1 7193.84 7125.02 233.63 o -3 18 1 5731.36 5583.38 226.33 o -2 18 1 3375.27 3413.85 166.96 o -1 18 1 64.18 125.86 45.97 o 0 18 1 2314.09 2280.42 99.73 o 1 18 1 25691.19 24401.13 534.84 o 2 18 1 19678.46 20161.18 488.75 o 3 18 1 11466.96 11672.75 322.32 o 4 18 1 195.39 275.59 84.58 o 5 18 1 1385.95 1393.02 124.17 o -5 19 1 110.49 106.34 84.30 o -4 19 1 72.82 140.35 68.83 o -3 19 1 821.27 771.63 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