#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181865 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019534.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_2019534 _cell_angle_alpha 90.000 _cell_angle_beta 113.626 _cell_angle_gamma 90.000 _cell_length_a 25.3812 _cell_length_b 5.8848 _cell_length_c 19.7383 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file sf32232sup3.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF solution in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 342.39 _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 1776.48 1633.30 30.53 o 6 0 0 959.70 721.00 32.06 o 8 0 0 7959.83 8710.65 171.91 o 10 0 0 4349.34 4138.03 106.15 o 12 0 0 212.68 260.53 20.33 o 14 0 0 9747.56 9890.43 222.52 o 16 0 0 909.47 937.45 40.61 o 18 0 0 107.11 119.57 21.06 o 20 0 0 399.69 459.20 61.41 o 22 0 0 1541.52 1613.30 70.87 o 24 0 0 197.50 156.81 31.41 o 26 0 0 400.03 500.51 138.09 o 1 1 0 16889.11 16890.48 175.70 o 3 1 0 14088.12 13972.49 118.80 o 5 1 0 1697.87 1573.59 21.27 o 7 1 0 778.12 767.89 12.65 o 9 1 0 27.83 27.80 5.79 o 11 1 0 263.67 301.00 13.03 o 13 1 0 3953.17 3964.64 50.69 o 15 1 0 672.26 668.90 29.06 o 17 1 0 1188.78 1202.41 39.77 o 19 1 0 899.12 961.62 41.49 o 21 1 0 40.91 35.74 16.24 o 23 1 0 23.54 12.95 15.76 o 25 1 0 107.34 134.19 25.37 o 27 1 0 79.32 38.63 23.31 o 0 2 0 3261.41 3119.93 70.81 o 2 2 0 7.68 6.04 5.87 o 4 2 0 129.82 124.30 10.70 o 6 2 0 3828.20 3972.58 41.10 o 8 2 0 88.56 67.04 6.70 o 10 2 0 722.86 597.19 18.72 o 12 2 0 1766.16 1751.51 26.24 o 14 2 0 1065.91 1118.24 28.11 o 16 2 0 197.16 192.73 19.57 o 18 2 0 1066.96 1012.54 38.66 o 20 2 0 70.91 61.62 20.88 o 22 2 0 61.40 79.50 45.15 o 24 2 0 30.11 27.34 21.31 o 26 2 0 21.40 104.34 29.11 o 1 3 0 1108.08 1083.96 64.12 o 3 3 0 4553.29 4308.07 71.25 o 5 3 0 9117.06 9123.54 104.62 o 7 3 0 4571.67 4396.98 55.31 o 9 3 0 69.37 51.14 9.10 o 11 3 0 608.30 581.58 18.56 o 13 3 0 600.90 548.25 22.59 o 15 3 0 44.83 15.70 8.67 o 17 3 0 41.50 55.00 19.18 o 19 3 0 1544.08 1624.65 68.81 o 21 3 0 361.90 474.93 42.48 o 23 3 0 45.31 53.09 48.03 o 0 4 0 696.22 719.24 44.97 o 2 4 0 116.63 161.55 19.50 o 4 4 0 9.58 25.09 10.86 o 6 4 0 94.83 87.42 14.38 o 8 4 0 62.24 70.84 14.23 o 10 4 0 95.35 95.44 16.12 o 12 4 0 579.89 574.55 29.19 o 14 4 0 1302.78 1239.30 55.20 o 16 4 0 137.36 174.10 20.91 o 18 4 0 63.82 15.73 24.01 o 20 4 0 39.90 29.35 34.11 o 22 4 0 5.75 -8.47 19.90 o 1 5 0 4.17 25.48 15.69 o 3 5 0 90.20 97.34 16.66 o 5 5 0 10.77 35.61 13.76 o 7 5 0 0.10 7.75 12.55 o 9 5 0 96.35 99.98 17.64 o 11 5 0 313.60 356.53 34.66 o 13 5 0 35.25 35.05 21.78 o 15 5 0 545.10 450.16 59.95 o 17 5 0 574.56 592.93 37.49 o 19 5 0 217.52 232.43 36.99 o 0 6 0 2152.99 2261.65 98.17 o 2 6 0 1016.05 1120.16 42.67 o 4 6 0 113.01 119.24 20.73 o 6 6 0 64.18 76.68 19.11 o 8 6 0 51.28 33.69 17.30 o 10 6 0 115.78 94.70 26.75 o 12 6 0 177.11 181.54 33.41 o 14 6 0 99.43 102.88 30.47 o -27 1 1 69.22 32.99 19.70 o -25 1 1 53.28 85.09 20.15 o -23 1 1 465.74 460.35 32.88 o -21 1 1 208.59 201.03 23.41 o -19 1 1 2131.23 2275.04 57.29 o -17 1 1 784.60 792.71 42.86 o -15 1 1 4517.75 4646.74 76.08 o -13 1 1 1415.39 1399.80 26.73 o -11 1 1 217.25 266.08 11.89 o -9 1 1 3895.47 4106.26 38.18 o -7 1 1 3747.28 3608.76 33.97 o -5 1 1 14007.94 13623.88 130.45 o -3 1 1 33.69 72.35 6.92 o -1 1 1 16027.77 15033.02 427.08 o 1 1 1 25449.06 25213.06 396.73 o 3 1 1 7870.46 7777.68 66.75 o 5 1 1 1777.38 1913.82 28.22 o 7 1 1 3594.61 3533.45 34.06 o 9 1 1 414.93 358.62 9.44 o 11 1 1 4294.08 4041.57 52.37 o 13 1 1 2564.52 2695.38 40.41 o 15 1 1 2959.68 3080.33 60.40 o 17 1 1 2816.05 2926.44 62.64 o 19 1 1 1338.21 1368.46 44.91 o 21 1 1 407.83 422.12 40.97 o 23 1 1 29.63 31.60 17.07 o 25 1 1 57.19 107.05 25.76 o -26 2 1 337.39 396.23 63.18 o -24 2 1 173.71 166.53 30.43 o -22 2 1 194.66 190.84 29.43 o -20 2 1 56.81 58.10 16.27 o -18 2 1 83.80 52.14 14.96 o -16 2 1 50.17 42.96 13.24 o -14 2 1 1.33 3.63 7.51 o -12 2 1 125.24 99.81 8.29 o -10 2 1 402.12 521.11 15.85 o -8 2 1 1187.97 1053.88 18.98 o -6 2 1 1604.89 1744.92 25.98 o -4 2 1 1017.12 1006.49 38.22 o -2 2 1 2733.20 2641.44 44.91 o 0 2 1 3983.68 3634.88 55.67 o 2 2 1 3940.64 3847.96 129.64 o 4 2 1 17154.71 17448.93 144.05 o 6 2 1 1449.21 1510.63 22.88 o 8 2 1 214.55 205.14 9.68 o 10 2 1 3662.03 3653.34 46.32 o 12 2 1 5200.71 5047.99 63.38 o 14 2 1 3523.56 3615.35 71.08 o 16 2 1 114.34 112.15 17.25 o 18 2 1 1586.76 1627.06 61.86 o 20 2 1 5.57 26.57 18.11 o 22 2 1 234.56 274.55 64.00 o 24 2 1 31.71 -11.33 41.33 o -25 3 1 12.56 -5.40 20.72 o -23 3 1 47.32 24.26 39.51 o -21 3 1 0.02 9.83 33.06 o -19 3 1 0.70 -14.77 15.23 o -17 3 1 12.25 -12.25 23.59 o -15 3 1 451.71 468.04 27.90 o -13 3 1 132.29 107.24 12.95 o -11 3 1 115.94 126.60 10.37 o -9 3 1 68.38 77.13 9.89 o -7 3 1 90.31 86.87 11.71 o -5 3 1 39.47 59.57 10.50 o -3 3 1 41.60 31.79 8.50 o -1 3 1 804.71 1001.56 48.15 o 1 3 1 1379.96 1450.88 37.57 o 3 3 1 1146.56 1271.76 35.36 o 5 3 1 499.81 674.22 27.38 o 7 3 1 55.97 56.42 9.12 o 9 3 1 288.34 269.18 14.94 o 11 3 1 311.32 366.64 15.67 o 13 3 1 848.68 827.23 26.84 o 15 3 1 39.64 37.85 19.53 o 17 3 1 110.71 72.84 30.06 o 19 3 1 194.15 252.84 32.34 o 21 3 1 27.52 51.47 21.55 o 23 3 1 24.36 39.50 54.37 o -22 4 1 4.96 34.02 23.48 o -20 4 1 0.32 26.21 39.46 o -18 4 1 4.34 24.56 46.74 o -16 4 1 190.55 193.33 23.65 o -14 4 1 62.28 30.51 13.90 o -12 4 1 859.34 894.02 34.21 o -10 4 1 539.13 472.46 24.27 o -8 4 1 23.64 29.61 11.44 o -6 4 1 440.43 400.06 22.48 o -4 4 1 824.73 889.84 30.03 o -2 4 1 1032.18 1014.08 56.19 o 0 4 1 4444.37 4822.44 146.61 o 2 4 1 2589.29 2383.43 100.93 o 4 4 1 5209.07 4900.88 75.78 o 6 4 1 504.97 524.27 24.77 o 8 4 1 105.61 146.36 16.90 o 10 4 1 261.75 313.59 19.02 o 12 4 1 456.65 497.75 33.33 o 14 4 1 3377.71 3459.42 71.56 o 16 4 1 629.97 589.19 32.45 o 18 4 1 308.56 347.26 40.98 o 20 4 1 40.74 26.36 21.80 o 22 4 1 18.83 -15.80 25.48 o -19 5 1 157.03 144.60 31.12 o -17 5 1 115.49 94.31 27.36 o -15 5 1 43.53 40.51 22.62 o -13 5 1 50.38 55.84 22.12 o -11 5 1 3.34 11.57 27.95 o -9 5 1 1.81 3.98 14.51 o -7 5 1 7.36 5.10 12.84 o -5 5 1 43.39 58.86 15.41 o -3 5 1 174.76 189.80 20.42 o -1 5 1 1007.21 1001.13 41.55 o 1 5 1 819.08 797.71 37.64 o 3 5 1 51.78 46.30 14.06 o 5 5 1 37.94 33.65 14.12 o 7 5 1 719.60 695.61 31.44 o 9 5 1 167.67 190.02 21.32 o 11 5 1 87.25 79.77 23.79 o 13 5 1 90.78 85.70 24.88 o 15 5 1 20.54 -6.54 16.09 o 17 5 1 222.50 231.70 27.25 o -14 6 1 0.00 -12.81 21.54 o -12 6 1 26.18 44.23 24.12 o -10 6 1 12.19 3.53 20.64 o -8 6 1 1.72 -10.48 15.60 o -6 6 1 0.35 -3.96 14.13 o -4 6 1 124.07 124.63 21.44 o -2 6 1 309.18 328.41 27.84 o 0 6 1 84.59 104.13 20.35 o 2 6 1 793.96 783.40 36.84 o 4 6 1 118.10 114.13 20.83 o 6 6 1 5.04 -0.45 14.87 o 8 6 1 7.15 -3.23 15.51 o 10 6 1 143.44 138.39 30.13 o 12 6 1 38.48 42.79 32.53 o -28 0 2 29.87 9.53 36.40 o -26 0 2 13.90 3.12 23.43 o -24 0 2 2874.63 3082.98 131.81 o -22 0 2 5878.88 5986.68 203.03 o -20 0 2 184.79 208.74 26.18 o -18 0 2 110.12 105.51 19.50 o -16 0 2 291.66 310.49 25.48 o -14 0 2 294.53 333.85 35.70 o -12 0 2 1510.61 1336.56 59.65 o -10 0 2 1419.83 1386.21 24.69 o -8 0 2 4338.41 3907.56 76.62 o -6 0 2 2012.79 1941.41 30.82 o -4 0 2 9666.90 10011.40 150.66 o -2 0 2 19.14 1.17 5.05 o 0 0 2 20560.65 19682.48 285.70 o 2 0 2 2595.72 2222.67 42.63 o 4 0 2 3720.32 3781.55 51.96 o 6 0 2 11834.46 11938.77 126.84 o 8 0 2 4107.63 3957.24 49.18 o 10 0 2 1162.11 1309.34 25.23 o 12 0 2 1295.26 1271.22 32.76 o 14 0 2 6768.66 6980.88 120.47 o 16 0 2 2380.81 2330.08 65.66 o 18 0 2 3500.81 3508.13 87.24 o 20 0 2 63.82 91.26 34.76 o 22 0 2 40.97 76.15 22.38 o 24 0 2 555.82 515.98 63.88 o 26 0 2 128.11 183.54 48.03 o -27 1 2 0.25 15.67 16.38 o -25 1 2 0.03 17.36 24.92 o -23 1 2 0.16 -0.28 20.80 o -21 1 2 423.78 463.80 30.07 o -19 1 2 14.14 5.16 12.49 o -17 1 2 167.23 172.89 38.56 o -15 1 2 2936.67 2872.92 43.95 o -13 1 2 1157.81 1082.93 23.12 o -11 1 2 122.83 161.30 9.95 o -9 1 2 2045.23 2235.42 27.52 o -7 1 2 3730.82 3460.65 80.83 o -5 1 2 25984.53 25595.13 198.11 o -3 1 2 6988.58 6889.44 60.86 o -1 1 2 2076.70 1915.62 38.46 o 1 1 2 9787.14 9330.76 87.43 o 3 1 2 460.00 418.03 11.97 o 5 1 2 94.39 96.57 7.76 o 7 1 2 32.12 38.37 4.50 o 9 1 2 1146.07 1178.31 18.11 o 11 1 2 122.47 127.73 7.48 o 13 1 2 262.13 240.09 26.20 o 15 1 2 684.17 738.04 31.13 o 17 1 2 1243.49 1186.03 54.88 o 19 1 2 279.94 298.40 31.88 o 21 1 2 331.35 269.07 26.67 o 23 1 2 3.63 11.46 14.93 o 25 1 2 178.15 185.81 40.03 o -26 2 2 0.64 15.98 33.88 o -24 2 2 94.79 138.07 29.24 o -22 2 2 3.84 -16.00 21.26 o -20 2 2 170.66 179.34 21.80 o -18 2 2 930.03 940.62 36.99 o -16 2 2 124.82 124.13 12.93 o -14 2 2 13.59 9.44 7.74 o -12 2 2 185.51 216.69 10.55 o -10 2 2 1775.99 1840.60 26.60 o -8 2 2 1240.48 1062.35 21.38 o -6 2 2 6076.54 6029.39 62.17 o -4 2 2 2566.32 2713.47 39.83 o -2 2 2 389.91 376.07 14.18 o 0 2 2 182.99 125.30 16.03 o 2 2 2 524.75 458.20 15.08 o 4 2 2 1632.81 2011.12 33.05 o 6 2 2 10013.57 9985.62 82.72 o 8 2 2 379.08 385.95 12.54 o 10 2 2 727.74 759.34 19.54 o 12 2 2 10.73 3.92 7.48 o 14 2 2 646.62 671.19 22.99 o 16 2 2 164.87 193.03 26.25 o 18 2 2 593.52 539.82 38.35 o 20 2 2 133.78 155.61 27.48 o 22 2 2 148.29 158.20 29.91 o 24 2 2 9.88 77.25 73.16 o -25 3 2 240.66 249.42 37.15 o -23 3 2 25.36 -1.94 21.78 o -21 3 2 0.06 -27.56 32.41 o -19 3 2 1836.94 1866.61 54.00 o -17 3 2 849.15 825.75 29.05 o -15 3 2 854.69 778.74 26.72 o -13 3 2 2371.30 2301.34 42.96 o -11 3 2 1921.69 1850.88 31.00 o -9 3 2 1206.49 1205.97 26.61 o -7 3 2 96.04 75.27 10.85 o -5 3 2 6255.74 6414.85 81.06 o -3 3 2 315.13 294.80 19.72 o -1 3 2 1355.70 1187.95 34.25 o 1 3 2 257.58 291.33 19.26 o 3 3 2 2346.39 2603.33 52.94 o 5 3 2 425.72 487.62 17.83 o 7 3 2 440.28 396.71 17.10 o 9 3 2 0.67 -8.96 6.53 o 11 3 2 81.26 61.77 9.54 o 13 3 2 3015.33 2936.21 60.00 o 15 3 2 1336.90 1318.34 55.24 o 17 3 2 23.23 24.69 17.30 o 19 3 2 28.78 31.10 20.18 o 21 3 2 1158.13 1174.29 59.40 o 23 3 2 261.29 229.12 35.03 o -22 4 2 15.07 16.67 29.53 o -20 4 2 10.37 34.56 38.99 o -18 4 2 17.44 34.13 15.45 o -16 4 2 8.04 18.16 11.39 o -14 4 2 179.76 195.06 20.77 o -12 4 2 549.01 487.00 24.65 o -10 4 2 319.89 369.54 22.27 o -8 4 2 229.96 242.98 19.42 o -6 4 2 15.32 9.24 10.60 o -4 4 2 299.30 325.03 21.10 o -2 4 2 214.47 224.36 18.14 o 0 4 2 310.93 318.52 52.26 o 2 4 2 901.14 916.21 35.54 o 4 4 2 64.76 67.43 20.78 o 6 4 2 367.26 319.73 26.98 o 8 4 2 740.64 743.33 29.21 o 10 4 2 51.38 42.22 11.66 o 12 4 2 39.27 36.87 15.30 o 14 4 2 19.76 12.38 15.40 o 16 4 2 114.70 119.21 30.33 o 18 4 2 114.53 80.36 35.11 o 20 4 2 53.08 17.86 26.89 o -19 5 2 15.67 14.44 35.58 o -17 5 2 40.45 27.50 26.36 o -15 5 2 265.46 324.88 35.36 o -13 5 2 230.92 294.10 63.23 o -11 5 2 166.84 205.26 21.91 o -9 5 2 709.11 561.01 28.76 o -7 5 2 1850.92 1799.00 47.80 o -5 5 2 1877.47 1943.32 49.57 o -3 5 2 491.13 424.91 28.02 o -1 5 2 98.01 118.75 17.21 o 1 5 2 340.64 336.10 28.81 o 3 5 2 365.69 385.65 30.59 o 5 5 2 169.91 163.13 20.08 o 7 5 2 212.55 218.41 21.82 o 9 5 2 256.64 306.45 25.31 o 11 5 2 517.08 533.49 51.20 o 13 5 2 181.45 128.00 31.47 o 15 5 2 673.23 697.03 38.38 o 17 5 2 276.76 251.56 37.75 o -14 6 2 5.16 -10.27 21.60 o -12 6 2 0.50 9.22 20.53 o -10 6 2 1.89 -17.15 15.19 o -8 6 2 106.30 118.08 30.29 o -6 6 2 126.35 133.91 21.66 o -4 6 2 112.99 106.53 20.61 o -2 6 2 202.68 185.45 23.07 o 0 6 2 37.19 17.86 29.75 o 2 6 2 7.80 20.78 16.40 o 4 6 2 31.96 33.42 17.12 o 6 6 2 20.33 25.34 17.34 o 8 6 2 49.82 47.88 18.76 o 10 6 2 0.02 11.99 20.58 o 12 6 2 28.91 40.93 26.39 o -27 1 3 32.17 6.65 14.95 o -25 1 3 102.53 153.73 29.62 o -23 1 3 2189.68 2362.05 139.55 o -21 1 3 22.06 18.74 14.89 o -19 1 3 16.90 11.88 12.48 o -17 1 3 415.70 419.67 24.33 o -15 1 3 19.00 7.31 6.38 o -13 1 3 3548.96 3250.91 49.76 o -11 1 3 8936.29 8729.39 106.78 o -9 1 3 13595.65 13814.58 103.57 o -7 1 3 1362.70 1400.13 21.41 o -5 1 3 117231.27 114891.04 1309.11 o -3 1 3 2500.83 2872.54 36.45 o -1 1 3 4387.90 4127.27 100.82 o 1 1 3 5684.08 5722.32 65.80 o 3 1 3 648.30 530.58 45.66 o 5 1 3 2304.96 2300.38 35.10 o 7 1 3 108.88 123.29 7.04 o 9 1 3 12596.61 13232.41 103.04 o 11 1 3 152.30 139.47 13.85 o 13 1 3 374.70 328.23 16.18 o 15 1 3 1005.75 1063.63 37.03 o 17 1 3 2976.48 2871.48 99.64 o 19 1 3 662.13 632.85 33.42 o 21 1 3 10.53 -25.32 26.17 o 23 1 3 156.67 192.27 35.92 o 25 1 3 571.23 523.98 83.84 o -26 2 3 5.16 45.10 23.66 o -24 2 3 267.98 309.05 28.75 o -22 2 3 0.27 12.66 14.78 o -20 2 3 1444.09 1453.48 46.85 o -18 2 3 5818.84 5554.23 92.31 o -16 2 3 304.80 327.41 17.74 o -14 2 3 163.06 163.21 12.90 o -10 2 3 4716.74 4940.41 54.92 o -8 2 3 684.00 761.07 16.28 o -6 2 3 688.77 600.81 16.50 o -4 2 3 31944.01 32528.72 288.04 o -2 2 3 0.32 3.84 5.15 o 0 2 3 1544.12 1558.82 34.16 o 2 2 3 174.12 173.82 11.44 o 4 2 3 2628.00 2756.49 41.51 o 6 2 3 850.98 683.33 18.30 o 8 2 3 703.67 661.66 15.91 o 10 2 3 3282.41 3457.89 46.01 o 12 2 3 29.72 16.19 8.41 o 14 2 3 51.59 59.84 12.86 o 16 2 3 451.82 482.85 35.72 o 18 2 3 45.13 19.95 19.73 o 20 2 3 335.68 388.55 38.29 o 22 2 3 101.11 39.73 33.35 o 24 2 3 8.94 68.04 54.34 o -25 3 3 23.47 -47.21 31.47 o -23 3 3 18.57 45.41 22.10 o -21 3 3 97.34 90.19 20.19 o -19 3 3 855.10 830.90 37.51 o -17 3 3 129.49 154.00 18.22 o -15 3 3 182.49 166.11 15.61 o -13 3 3 21.39 2.79 6.83 o -11 3 3 337.65 362.98 16.80 o -9 3 3 210.27 182.93 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