#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:40:35 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181870 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/00/2020006.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_2020006 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.4790 _cell_length_b 7.6577 _cell_length_c 30.7746 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file qs30482sup3.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.05 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 4031.87 3817.69 125.52 o 4 0 0 5248.54 5237.81 134.59 o 6 0 0 189.10 218.96 35.41 o 1 1 0 16925.50 17602.91 106.99 o 2 1 0 835.57 794.15 28.43 o 3 1 0 186.63 178.49 13.89 o 4 1 0 47.16 80.35 12.28 o 5 1 0 1293.18 1349.79 45.99 o 6 1 0 28.03 16.80 2.64 o 7 1 0 82.69 178.73 24.54 o 0 2 0 44119.13 46863.19 344.99 o 1 2 0 335.08 363.34 17.17 o 2 2 0 945.58 1362.97 39.46 o 3 2 0 266.01 347.60 16.82 o 4 2 0 3698.40 3673.11 68.28 o 5 2 0 201.86 205.19 13.22 o 6 2 0 32.63 135.79 16.55 o 7 2 0 0.13 1.96 5.69 o 1 3 0 7113.25 7328.71 115.33 o 2 3 0 8760.31 9736.58 132.98 o 3 3 0 2178.62 2282.43 55.64 o 4 3 0 121.67 108.61 11.30 o 5 3 0 670.76 707.48 34.26 o 6 3 0 266.45 241.37 21.32 o 7 3 0 672.31 668.11 76.69 o 0 4 0 13398.82 13076.63 253.34 o 1 4 0 90.68 132.33 21.28 o 2 4 0 1152.15 1402.68 49.53 o 3 4 0 43.31 51.84 9.66 o 4 4 0 1633.70 1637.72 68.57 o 5 4 0 8.22 28.64 12.97 o 6 4 0 0.19 248.50 86.09 o 7 4 0 99.43 30.55 12.91 o 1 5 0 4059.89 4191.86 84.51 o 2 5 0 1172.48 1163.84 49.41 o 3 5 0 1888.34 2035.52 82.92 o 4 5 0 11.60 49.98 18.66 o 5 5 0 1130.04 1340.58 100.85 o 6 5 0 173.83 151.98 34.38 o 0 6 0 757.49 920.30 86.28 o 1 6 0 1134.59 1101.84 65.75 o 2 6 0 1.02 388.70 61.99 o 3 6 0 236.57 272.38 48.19 o 4 6 0 1802.80 1625.10 119.26 o 5 6 0 88.62 75.54 23.39 o 6 6 0 19.89 137.28 36.56 o 1 7 0 872.64 1021.78 69.96 o 2 7 0 366.74 270.98 50.23 o 3 7 0 456.96 746.47 85.90 o 4 7 0 135.88 193.39 44.74 o 5 7 0 158.93 276.86 56.11 o 0 8 0 490.93 514.99 77.20 o 1 8 0 624.52 505.66 75.80 o 2 8 0 11.67 494.15 80.27 o 3 8 0 297.20 323.51 61.35 o 4 8 0 476.14 316.74 63.53 o 1 9 0 60.13 127.56 41.29 o 2 9 0 339.18 260.50 60.71 o 1 0 1 271.90 241.37 7.79 o 2 0 1 948.89 878.51 22.88 o 3 0 1 325.62 320.08 20.02 o 4 0 1 880.79 898.67 40.57 o 5 0 1 44.34 50.29 10.65 o 6 0 1 1131.41 1027.16 53.44 o 7 0 1 1.75 -0.14 4.85 o -7 1 1 403.52 468.26 59.37 o -6 1 1 20.47 6.67 5.45 o -5 1 1 784.31 910.62 38.12 o -4 1 1 119.32 123.67 14.57 o -3 1 1 1402.52 1435.86 36.96 o -2 1 1 785.83 834.94 22.31 o -1 1 1 3368.25 3552.29 38.33 o 0 1 1 2522.51 2602.12 40.12 o 1 1 1 3709.13 3804.63 62.74 o 2 1 1 848.44 900.99 23.70 o 3 1 1 1399.89 1406.94 41.85 o 4 1 1 115.77 128.61 12.34 o 5 1 1 790.71 817.37 52.70 o 6 1 1 14.87 5.28 3.10 o 7 1 1 398.17 437.55 37.85 o -7 2 1 1.01 6.55 10.03 o -6 2 1 683.17 682.61 28.09 o -5 2 1 127.37 110.28 9.64 o -4 2 1 412.93 515.19 38.18 o -3 2 1 526.07 512.53 20.40 o -2 2 1 16258.01 16705.26 180.90 o -1 2 1 291.44 304.44 15.98 o 0 2 1 717.12 820.53 31.84 o 1 2 1 257.46 278.75 14.98 o 2 2 1 16304.28 16742.91 135.66 o 3 2 1 490.28 485.84 19.87 o 4 2 1 416.66 511.29 25.75 o 5 2 1 107.53 97.96 8.95 o 6 2 1 674.03 644.29 27.42 o 7 2 1 1.16 5.09 11.38 o -7 3 1 310.11 389.78 51.45 o -6 3 1 1.38 50.34 9.93 o -5 3 1 266.74 386.08 25.57 o -4 3 1 195.65 237.82 16.92 o -3 3 1 1799.67 1916.13 63.90 o -2 3 1 483.26 500.34 32.58 o -1 3 1 3259.64 3532.70 103.97 o 0 3 1 1310.29 1228.36 48.31 o 1 3 1 3089.12 3222.56 67.62 o 2 3 1 529.46 613.68 35.74 o 3 3 1 1690.84 1922.84 57.98 o 4 3 1 202.89 252.76 17.30 o 5 3 1 305.58 415.77 26.70 o 6 3 1 1.05 26.66 11.70 o 7 3 1 336.38 398.81 38.25 o -7 4 1 14.86 20.83 8.05 o -6 4 1 1364.04 1091.01 59.09 o -5 4 1 96.08 106.67 18.12 o -4 4 1 123.08 329.69 111.08 o -3 4 1 27.61 17.95 3.81 o -2 4 1 2518.45 2613.16 57.96 o -1 4 1 904.64 1007.24 84.04 o 0 4 1 7.45 555.14 253.72 o 1 4 1 792.08 929.41 40.07 o 2 4 1 2488.90 2541.18 80.20 o 3 4 1 22.36 22.30 5.84 o 4 4 1 117.57 322.89 74.65 o 5 4 1 83.66 88.15 13.03 o 6 4 1 1321.83 1100.83 49.08 o 7 4 1 16.08 16.41 8.58 o -6 5 1 48.57 49.98 20.96 o -5 5 1 956.90 1193.20 94.59 o -4 5 1 99.63 103.02 26.84 o -3 5 1 231.14 548.17 89.28 o -2 5 1 122.84 171.53 20.97 o -1 5 1 935.10 1266.13 40.37 o 0 5 1 1694.70 1568.56 49.76 o 1 5 1 892.03 1408.10 67.61 o 2 5 1 138.86 238.99 35.55 o 3 5 1 278.60 577.28 114.91 o 4 5 1 124.65 172.43 34.89 o 5 5 1 949.94 1213.78 95.74 o 6 5 1 43.08 63.14 22.37 o -5 6 1 95.24 69.66 25.69 o -4 6 1 37.96 573.91 72.73 o -3 6 1 118.01 112.99 33.11 o -2 6 1 1648.65 1395.67 105.71 o -1 6 1 42.37 298.40 37.28 o 0 6 1 17.92 271.67 35.63 o 1 6 1 15.01 285.45 37.42 o 2 6 1 1482.39 1372.02 104.94 o 3 6 1 127.43 190.96 42.31 o 4 6 1 40.15 514.48 70.05 o 5 6 1 84.24 95.48 29.40 o 6 6 1 421.34 343.45 55.09 o -5 7 1 416.61 323.77 59.82 o -4 7 1 353.42 339.11 59.95 o -3 7 1 625.42 742.38 86.53 o -2 7 1 74.73 120.41 37.20 o -1 7 1 612.65 815.26 62.98 o 0 7 1 229.92 329.27 40.65 o 1 7 1 499.55 727.62 59.83 o 2 7 1 87.87 136.51 38.09 o 3 7 1 629.04 790.31 88.45 o 4 7 1 355.26 260.50 51.38 o 5 7 1 415.68 307.79 59.44 o -4 8 1 0.02 191.22 49.72 o -3 8 1 117.98 239.41 54.45 o -2 8 1 1124.60 1026.91 109.41 o -1 8 1 35.02 223.86 37.82 o 0 8 1 9.84 246.53 39.88 o 1 8 1 64.02 250.91 59.82 o 2 8 1 1071.57 1010.67 107.37 o 3 8 1 125.75 244.26 51.77 o 4 8 1 0.17 188.53 49.72 o -2 9 1 16.46 180.87 51.13 o -1 9 1 151.83 190.20 48.57 o 0 9 1 121.73 110.82 37.32 o 1 9 1 123.83 184.96 49.08 o 2 9 1 12.51 184.83 52.41 o 1 0 2 9076.70 8271.24 96.38 o 2 0 2 636.93 549.85 14.82 o 3 0 2 11.84 13.05 4.82 o 4 0 2 5138.25 5206.36 94.39 o 5 0 2 67.26 51.30 9.79 o 6 0 2 208.18 250.94 27.21 o 7 0 2 16.60 17.07 12.40 o -7 1 2 116.46 177.72 24.48 o -6 1 2 90.35 68.64 24.01 o -5 1 2 1668.48 1584.54 70.38 o -4 1 2 859.57 793.98 27.04 o -3 1 2 2863.16 2887.56 52.65 o -2 1 2 718.48 717.15 20.06 o -1 1 2 4234.58 4206.92 86.73 o 0 1 2 3241.87 3398.35 66.34 o 1 1 2 4214.53 4204.99 37.19 o 2 1 2 675.97 689.70 20.35 o 3 1 2 2731.11 2761.24 51.69 o 4 1 2 839.21 800.99 24.40 o 5 1 2 1690.76 1759.36 62.62 o 6 1 2 95.25 72.88 19.22 o 7 1 2 125.58 197.33 25.67 o -7 2 2 3.04 14.03 10.99 o -6 2 2 20.60 121.56 12.42 o -5 2 2 186.24 196.05 13.01 o -4 2 2 2976.48 3048.51 80.21 o -3 2 2 108.72 126.52 12.23 o -2 2 2 3195.61 3486.75 95.55 o -1 2 2 2535.59 2479.30 76.95 o 0 2 2 428.16 514.09 25.67 o 1 2 2 2588.75 2562.24 48.41 o 2 2 2 3160.63 3493.45 49.63 o 3 2 2 126.29 135.42 12.33 o 4 2 2 3127.43 3111.27 75.35 o 5 2 2 152.81 153.21 12.64 o 6 2 2 21.88 147.91 27.77 o 7 2 2 3.73 5.03 8.44 o -7 3 2 562.11 603.98 89.22 o -6 3 2 188.21 175.68 22.90 o -5 3 2 815.45 845.53 37.38 o -4 3 2 322.69 299.84 18.80 o -3 3 2 3796.26 4114.13 171.98 o -2 3 2 2027.44 2316.49 55.56 o -1 3 2 1755.54 1909.05 59.22 o 0 3 2 2648.20 2681.61 70.87 o 1 3 2 1552.23 1604.12 54.36 o 2 3 2 2058.58 2214.07 40.33 o 3 3 2 3968.99 4249.92 77.18 o 4 3 2 306.91 307.77 19.07 o 5 3 2 888.64 906.56 30.75 o 6 3 2 202.44 183.13 18.36 o 7 3 2 533.71 540.82 44.13 o -7 4 2 98.48 59.56 20.07 o -6 4 2 14.77 280.48 88.64 o -5 4 2 84.38 107.48 17.73 o -4 4 2 1502.66 1553.80 67.01 o -3 4 2 51.53 48.61 9.36 o -2 4 2 240.29 539.08 48.01 o -1 4 2 1794.09 1814.30 130.06 o 0 4 2 4384.07 4172.83 103.23 o 1 4 2 1819.08 1832.69 56.52 o 2 4 2 250.94 252.28 94.20 o 3 4 2 80.77 104.12 13.54 o 4 4 2 1566.03 1543.07 46.90 o 5 4 2 61.36 72.55 11.93 o 6 4 2 16.57 230.68 28.24 o 7 4 2 98.66 90.76 18.87 o -6 5 2 73.89 67.23 20.45 o -5 5 2 1108.34 1241.52 94.33 o -4 5 2 36.48 38.47 15.59 o -3 5 2 1586.53 1670.10 106.22 o -2 5 2 459.06 464.76 31.96 o -1 5 2 2253.32 2446.60 55.01 o 0 5 2 311.35 432.45 27.60 o 1 5 2 2290.99 2391.57 62.01 o 2 5 2 572.64 608.20 31.27 o 3 5 2 1658.36 1814.32 78.27 o 4 5 2 38.36 93.95 27.10 o 5 5 2 1073.78 1129.16 92.29 o 6 5 2 78.78 113.38 30.68 o -5 6 2 116.72 91.90 28.12 o -4 6 2 1455.41 1230.01 101.36 o -3 6 2 271.25 306.38 50.87 o -2 6 2 230.02 695.77 56.77 o -1 6 2 1048.58 983.89 82.00 o 0 6 2 1015.02 949.09 60.55 o 1 6 2 1118.47 1126.61 94.08 o 2 6 2 223.16 747.49 81.17 o 3 6 2 297.41 307.79 50.74 o 4 6 2 1426.48 1270.92 105.58 o 5 6 2 106.97 133.06 34.13 o 6 6 2 7.67 169.23 41.29 o -5 7 2 149.48 207.07 47.68 o -4 7 2 94.99 200.93 45.89 o -3 7 2 462.15 744.94 88.07 o -2 7 2 214.97 205.28 46.40 o -1 7 2 544.04 737.32 60.50 o 0 7 2 171.95 406.40 118.81 o 1 7 2 591.94 634.75 78.35 o 2 7 2 279.85 246.05 50.36 o 3 7 2 531.80 821.37 91.65 o 4 7 2 76.97 194.16 47.29 o 5 7 2 154.04 166.55 42.31 o -4 8 2 531.75 416.82 70.43 o -3 8 2 324.05 315.84 61.99 o -2 8 2 55.00 555.25 85.51 o -1 8 2 402.77 357.41 54.20 o 0 8 2 448.70 420.64 48.97 o 1 8 2 427.25 369.66 65.70 o 2 8 2 59.98 575.32 84.49 o 3 8 2 316.68 323.90 61.35 o 4 8 2 458.81 293.35 57.90 o -2 9 2 247.53 172.30 46.78 o -1 9 2 124.16 188.97 37.16 o 0 9 2 2.27 139.07 46.65 o 1 9 2 119.58 164.25 45.63 o 2 9 2 273.44 218.06 55.09 o 1 0 3 3840.38 3498.82 68.13 o 2 0 3 199.39 163.61 8.02 o 3 0 3 660.08 603.36 27.21 o 4 0 3 249.89 277.66 23.33 o 5 0 3 199.78 125.41 36.90 o 6 0 3 1376.31 1309.50 59.78 o 7 0 3 1.31 -5.02 4.22 o -7 1 3 603.08 676.53 47.41 o -6 1 3 33.26 7.88 2.88 o -5 1 3 1101.73 1234.40 44.62 o -4 1 3 326.75 378.66 22.16 o -3 1 3 3556.15 3649.26 63.56 o -2 1 3 147.65 140.79 8.65 o -1 1 3 33942.76 34057.16 332.91 o 0 1 3 268.93 255.64 16.11 o 1 1 3 34936.27 34026.88 197.75 o 2 1 3 223.50 252.01 12.12 o 3 1 3 3558.52 3627.24 44.62 o 4 1 3 320.05 359.75 18.08 o 5 1 3 1105.54 1251.51 52.73 o 6 1 3 14.48 8.72 4.62 o 7 1 3 564.64 578.36 43.65 o -7 2 3 20.74 29.47 10.44 o -6 2 3 1000.57 858.76 57.76 o -5 2 3 204.07 193.04 14.14 o -4 2 3 526.12 620.00 27.61 o -3 2 3 1558.17 1468.30 44.76 o -2 2 3 11789.27 12538.07 405.06 o -1 2 3 3976.70 4235.29 200.81 o 0 2 3 4502.34 4624.49 116.57 o 1 2 3 3840.27 4044.45 60.97 o 2 2 3 12427.51 12711.38 146.80 o 3 2 3 1578.31 1577.34 41.07 o 4 2 3 543.47 582.09 26.57 o 5 2 3 192.22 197.54 14.08 o 6 2 3 1025.56 1012.32 46.63 o 7 2 3 27.40 15.40 5.13 o -7 3 3 295.42 354.06 53.05 o -6 3 3 34.92 56.59 8.73 o -5 3 3 392.05 504.21 36.07 o -4 3 3 118.55 163.09 16.79 o -3 3 3 4940.18 5450.31 109.20 o -2 3 3 686.52 732.76 34.31 o -1 3 3 8057.45 8560.92 313.80 o 0 3 3 124.15 155.03 18.60 o 1 3 3 8091.64 8397.78 152.66 o 2 3 3 610.27 648.10 22.04 o 3 3 3 4785.65 5083.25 84.65 o 4 3 3 131.94 189.49 15.98 o 5 3 3 449.54 533.84 23.42 o 6 3 3 46.09 69.37 11.62 o 7 3 3 301.69 339.25 35.72 o -7 4 3 26.81 6.01 11.12 o -6 4 3 1164.10 912.16 52.98 o -5 4 3 193.02 221.08 25.52 o -4 4 3 41.78 191.58 73.69 o -3 4 3 237.67 253.63 28.99 o -2 4 3 4624.70 4804.94 113.24 o -1 4 3 2818.89 2858.95 84.80 o 0 4 3 48.43 220.74 68.70 o 1 4 3 2568.12 2496.87 79.38 o 2 4 3 5095.32 5471.57 138.24 o 3 4 3 297.03 322.35 24.16 o 4 4 3 33.60 235.30 24.22 o 5 4 3 176.12 213.99 20.93 o 6 4 3 1095.37 935.38 45.48 o 7 4 3 27.43 71.07 25.69 o -6 5 3 232.76 228.03 39.50 o -5 5 3 859.00 1089.41 88.71 o -4 5 3 253.56 206.56 38.47 o -3 5 3 860.85 1092.22 87.81 o -2 5 3 776.06 833.76 43.10 o -1 5 3 1131.13 1325.13 52.45 o 0 5 3 1374.54 1265.72 45.00 o 1 5 3 1271.59 1525.49 87.77 o 2 5 3 774.27 790.96 35.34 o 3 5 3 991.98 1048.61 60.33 o 4 5 3 307.84 308.69 46.14 o 5 5 3 815.56 866.11 81.55 o 6 5 3 212.34 205.02 40.77 o -5 6 3 180.09 165.65 37.83 o -4 6 3 111.09 418.61 64.29 o -3 6 3 90.43 148.53 37.20 o -2 6 3 2224.27 2253.48 95.26 o -1 6 3 833.21 875.01 59.58 o 0 6 3 15.67 479.39 118.30 o 1 6 3 747.89 758.23 78.48 o 2 6 3 2175.17 2106.35 130.50 o 3 6 3 122.39 189.17 40.39 o 4 6 3 114.14 370.55 60.33 o 5 6 3 153.34 155.68 37.20 o 6 6 3 425.12 373.87 59.05 o -5 7 3 311.85 264.08 54.20 o -4 7 3 276.27 215.76 48.06 o -3 7 3 841.03 962.61 99.06 o -2 7 3 102.66 116.35 25.09 o -1 7 3 708.45 856.95 64.58 o 0 7 3 1244.49 1176.36 74.89 o 1 7 3 571.28 657.12 79.25 o 2 7 3 115.92 207.96 45.38 o 3 7 3 848.40 976.03 99.57 o 4 7 3 284.60 284.27 54.20 o 5 7 3 293.84 203.49 47.42 o -4 8 3 9.41 187.26 49.34 o -3 8 3 125.45 231.61 53.43 o -2 8 3 1078.95 964.79 106.73 o -1 8 3 397.79 367.42 45.91 o 0 8 3 149.55 294.24 61.35 o 1 8 3 448.28 371.70 66.34 o 2 8 3 1082.14 985.49 105.45 o 3 8 3 132.95 246.95 53.05 o 4 8 3 13.66 138.81 42.56 o -2 9 3 35.45 69.28 33.11 o -1 9 3 215.95 314.18 66.72 o 0 9 3 458.34 388.96 72.35 o 1 9 3 187.47 292.32 65.19 o 2 9 3 24.34 157.73 45.63 o 0 0 4 10284.35 9320.90 78.35 o 1 0 4 1732.92 1550.97 48.19 o 2 0 4 74.02 63.76 5.69 o 3 0 4 1687.40 1708.45 45.20 o 4 0 4 3062.05 3078.43 71.66 o 5 0 4 274.03 291.33 34.96 o 6 0 4 32.57 135.67 21.00 o 7 0 4 31.74 33.86 8.24 o -7 1 4 240.98 327.65 32.97 o -6 1 4 163.48 161.23 20.95 o -5 1 4 497.39 543.13 29.52 o -4 1 4 1482.16 1461.44 50.23 o -3 1 4 2414.62 2308.56 59.39 o -2 1 4 1327.75 1362.63 29.67 o -1 1 4 2863.96 2910.08 61.10 o 0 1 4 64.01 62.89 8.05 o 1 1 4 3101.28 3058.90 47.94 o 2 1 4 1276.03 1322.78 36.99 o 3 1 4 2346.39 2338.29 34.48 o 4 1 4 1442.43 1319.69 39.77 o 5 1 4 475.68 515.22 33.69 o 6 1 4 154.67 152.71 20.26 o 7 1 4 229.39 329.18 33.07 o -7 2 4 12.96 26.84 6.53 o -6 2 4 55.79 94.13 20.23 o -5 2 4 136.91 135.12 14.07 o -4 2 4 1323.87 1365.32 39.70 o -3 2 4 1066.48 1057.74 37.80 o -2 2 4 2284.58 2591.74 123.47 o -1 2 4 308.35 268.78 18.60 o 0 2 4 208.14 143.80 19.30 o 1 2 4 402.50 376.42 17.59 o 2 2 4 2236.97 2504.53 47.57 o 3 2 4 1199.57 1293.50 37.04 o 4 2 4 1552.72 1554.28 41.37 o 5 2 4 117.53 117.26 12.21 o 6 2 4 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