#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:42:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181874 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020405.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_2020405 _cell_angle_alpha 111.551 _cell_angle_beta 95.979 _cell_angle_gamma 98.854 _cell_length_a 10.5079 _cell_length_b 12.7461 _cell_length_c 14.5850 _exptl_crystal_F_000 942.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file qs3051Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF solution in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.19 _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' 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 63.81 56.99 13.44 o 3 0 0 1403.55 1634.73 74.68 o 4 0 0 5521.93 5349.99 154.33 o 5 0 0 0.61 -1.50 16.66 o 6 0 0 2911.60 3008.47 142.45 o 7 0 0 7426.21 7249.65 236.93 o 8 0 0 5686.70 5394.74 217.02 o 9 0 0 22.48 33.57 55.98 o 10 0 0 37.80 -38.80 76.17 o 11 0 0 494.24 494.47 149.33 o 12 0 0 841.64 811.36 196.52 o -12 1 0 27.22 -56.17 96.17 o -11 1 0 421.00 396.97 147.11 o -10 1 0 85.59 28.28 49.92 o -9 1 0 1943.46 2033.52 241.85 o -8 1 0 14.96 -20.02 21.37 o -7 1 0 1798.16 1748.84 105.58 o -6 1 0 3163.70 3210.89 132.21 o -5 1 0 598.90 543.85 43.47 o -4 1 0 2448.49 2349.30 77.34 o -3 1 0 3445.86 3880.36 74.06 o -2 1 0 4419.37 4639.28 83.33 o 1 1 0 13310.29 13526.96 234.56 o 2 1 0 6134.07 7437.38 132.75 o 3 1 0 2510.67 2651.36 88.54 o 4 1 0 657.49 721.68 65.34 o 5 1 0 41.78 16.54 25.49 o 6 1 0 368.86 328.31 53.67 o 7 1 0 10398.49 10336.14 306.33 o 8 1 0 8370.10 8521.90 292.17 o 9 1 0 1708.09 1918.37 166.28 o 10 1 0 483.44 522.62 156.55 o 11 1 0 375.62 487.95 157.78 o -12 2 0 36.34 5.08 102.76 o -11 2 0 454.65 471.96 155.81 o -10 2 0 5.45 -3.29 42.04 o -9 2 0 1098.49 1147.38 129.11 o -8 2 0 1988.85 1957.63 93.16 o -7 2 0 44.86 25.90 22.30 o -6 2 0 1975.81 1784.36 75.51 o -5 2 0 5274.55 5338.01 183.95 o -4 2 0 444.76 609.56 40.78 o -3 2 0 354.15 440.34 28.20 o -2 2 0 15123.34 15588.71 101.60 o -1 2 0 8378.78 8454.67 116.34 o 0 2 0 1523.13 1673.45 51.70 o 1 2 0 1858.26 1930.38 74.77 o 2 2 0 82.47 51.66 17.94 o 3 2 0 173.83 129.91 22.69 o 4 2 0 3433.33 3184.26 144.45 o 5 2 0 26.64 -100.45 68.91 o 6 2 0 557.07 665.49 78.63 o 7 2 0 1672.11 1833.69 218.35 o 8 2 0 2260.79 2216.18 159.59 o 9 2 0 2025.97 2254.08 168.99 o 10 2 0 287.48 220.32 90.70 o 11 2 0 22.94 66.87 83.83 o -12 3 0 201.45 304.75 124.48 o -11 3 0 1435.16 1399.11 159.64 o -10 3 0 1292.94 1466.53 147.59 o -9 3 0 565.37 548.85 61.70 o -8 3 0 3355.02 3319.97 138.47 o -7 3 0 477.41 448.93 29.55 o -6 3 0 966.60 946.93 59.11 o -5 3 0 2817.96 2619.02 64.48 o -4 3 0 71.51 130.33 12.74 o -3 3 0 203.01 167.45 14.83 o -2 3 0 1146.06 1020.60 42.59 o -1 3 0 9899.23 10086.55 237.78 o 0 3 0 98.84 53.32 11.02 o 1 3 0 1919.45 1875.57 67.82 o 2 3 0 2898.62 3089.96 124.72 o 3 3 0 289.88 221.18 45.70 o 4 3 0 2326.48 2602.67 139.82 o 5 3 0 7.04 -22.57 39.51 o 6 3 0 1772.03 1844.36 165.40 o 7 3 0 1133.06 995.20 108.17 o 8 3 0 173.85 130.03 46.42 o 9 3 0 500.39 472.91 88.15 o 10 3 0 185.72 406.90 148.91 o 11 3 0 516.91 382.83 146.06 o -12 4 0 370.64 428.20 128.22 o -11 4 0 544.14 449.40 111.28 o -10 4 0 1578.78 1591.05 111.09 o -9 4 0 1.46 -5.94 25.20 o -8 4 0 2012.64 1982.98 109.34 o -7 4 0 5013.91 4861.90 156.01 o -6 4 0 1154.31 1046.49 67.66 o -5 4 0 3764.86 3662.61 210.44 o -4 4 0 6429.38 6894.27 100.45 o -3 4 0 11747.74 11635.47 103.68 o -2 4 0 8588.08 8481.08 149.56 o -1 4 0 285.68 313.40 25.55 o 0 4 0 3495.89 3659.14 86.53 o 1 4 0 129.20 147.03 29.88 o 2 4 0 5300.16 5380.21 178.73 o 3 4 0 0.49 -5.09 27.49 o 4 4 0 1538.60 1497.65 134.83 o 5 4 0 1143.31 1082.55 107.20 o 6 4 0 334.21 373.95 71.63 o 7 4 0 275.47 334.60 69.68 o 8 4 0 128.51 140.86 71.61 o 9 4 0 73.32 -73.83 57.87 o 10 4 0 4.72 16.03 45.67 o -12 5 0 2.50 -47.55 81.11 o -11 5 0 130.94 1.12 39.51 o -10 5 0 178.20 111.93 74.46 o -9 5 0 1386.07 1444.02 100.16 o -8 5 0 862.47 751.76 67.92 o -7 5 0 9063.33 8954.24 240.42 o -6 5 0 4905.26 4548.65 152.69 o -5 5 0 4677.35 4518.39 132.94 o -4 5 0 10706.70 10706.34 367.55 o -3 5 0 33171.92 35023.70 407.42 o -2 5 0 16398.82 16925.71 525.07 o -1 5 0 1830.33 1669.91 57.03 o 0 5 0 691.20 677.90 42.59 o 1 5 0 1902.43 1868.73 101.60 o 2 5 0 2530.04 2604.24 222.82 o 3 5 0 181.12 168.19 41.95 o 4 5 0 3982.55 3882.71 192.81 o 5 5 0 8035.06 8042.59 293.72 o 6 5 0 1409.35 1371.63 136.39 o 7 5 0 185.43 176.62 58.35 o 8 5 0 448.89 388.47 135.01 o 9 5 0 161.26 35.77 51.02 o 10 5 0 451.56 494.21 99.12 o -12 6 0 26.08 47.72 59.40 o -11 6 0 869.01 706.63 117.97 o -10 6 0 397.39 427.13 69.70 o -9 6 0 186.53 157.77 44.06 o -8 6 0 192.90 165.40 40.01 o -7 6 0 1942.18 1936.13 112.51 o -6 6 0 3435.90 3415.77 137.58 o -5 6 0 1.92 -9.81 9.22 o -4 6 0 1234.18 1234.03 68.89 o -3 6 0 140.24 155.89 35.22 o -2 6 0 1006.07 952.35 82.78 o -1 6 0 780.90 693.32 37.51 o 0 6 0 4876.71 4909.50 154.69 o 1 6 0 14558.86 14932.19 306.21 o 2 6 0 4532.61 4482.20 187.65 o 3 6 0 1131.97 1104.71 107.55 o 4 6 0 3469.77 3623.23 430.25 o 5 6 0 4064.64 4439.42 230.10 o 6 6 0 3164.31 3401.50 213.86 o 7 6 0 878.72 997.47 129.29 o 8 6 0 102.93 53.88 45.26 o 9 6 0 142.61 120.93 62.17 o -11 7 0 1043.74 975.42 233.30 o -10 7 0 1026.69 972.74 135.62 o -9 7 0 155.01 250.27 69.04 o -8 7 0 1086.42 973.59 87.58 o -7 7 0 287.89 325.76 48.08 o -6 7 0 162.01 134.66 32.16 o -5 7 0 20.74 2.85 25.67 o -4 7 0 1682.70 1697.91 95.99 o -3 7 0 11274.03 11393.79 446.01 o -2 7 0 2513.73 2686.43 148.45 o -1 7 0 801.65 782.59 43.79 o 0 7 0 110.67 121.49 33.98 o 1 7 0 2550.58 2533.73 199.61 o 2 7 0 3213.61 3207.98 167.89 o 3 7 0 84.80 112.30 40.35 o 4 7 0 26.66 20.19 37.86 o 5 7 0 55.74 112.40 61.47 o 6 7 0 612.91 608.66 100.51 o 7 7 0 639.87 524.87 96.37 o 8 7 0 641.22 609.39 108.62 o 9 7 0 1236.18 1344.67 165.47 o -11 8 0 193.61 183.68 77.52 o -10 8 0 1037.80 1265.67 154.99 o -9 8 0 470.70 509.26 125.38 o -8 8 0 251.44 204.78 62.15 o -7 8 0 120.09 24.99 69.87 o -6 8 0 336.31 286.78 116.07 o -5 8 0 591.16 679.12 99.20 o -4 8 0 61.37 49.56 66.00 o -3 8 0 2325.54 2594.23 152.25 o -2 8 0 394.09 389.40 31.62 o -1 8 0 1303.67 1185.39 58.57 o 0 8 0 1474.49 1516.77 101.06 o 1 8 0 1173.80 1361.72 108.05 o 2 8 0 2840.91 2931.01 224.90 o 3 8 0 285.01 250.23 57.93 o 4 8 0 2069.89 1985.63 163.13 o 5 8 0 3177.12 3317.13 217.78 o 6 8 0 90.77 114.68 54.85 o 7 8 0 0.54 5.32 70.87 o 8 8 0 427.36 382.38 91.88 o -11 9 0 126.64 -34.47 82.44 o -10 9 0 1760.83 1792.78 235.28 o -9 9 0 3196.33 3869.02 286.45 o -8 9 0 1918.58 1893.86 176.97 o -7 9 0 558.19 493.04 89.34 o -6 9 0 194.09 221.47 62.78 o -5 9 0 2092.53 2046.68 136.49 o -4 9 0 1407.62 1397.33 118.26 o -3 9 0 190.62 222.08 57.90 o -2 9 0 1795.70 1630.19 138.47 o -1 9 0 82.73 47.96 20.57 o 0 9 0 514.04 476.04 62.54 o 1 9 0 754.56 610.75 77.94 o 2 9 0 1730.84 1770.81 138.88 o 3 9 0 242.09 278.78 62.61 o 4 9 0 584.89 683.63 103.55 o 5 9 0 1008.54 1125.95 134.62 o 6 9 0 300.66 171.41 94.95 o 7 9 0 37.96 -64.70 48.90 o -10 10 0 435.66 467.73 102.90 o -9 10 0 1799.41 1857.89 186.26 o -8 10 0 2999.37 3105.10 338.77 o -7 10 0 400.42 145.35 81.15 o -6 10 0 107.97 127.82 70.26 o -5 10 0 268.39 277.55 57.33 o -4 10 0 1439.45 1173.32 174.13 o -3 10 0 4.19 15.62 36.55 o -2 10 0 6352.58 6634.45 290.18 o -1 10 0 6013.63 6971.74 402.76 o 0 10 0 1069.28 1115.71 170.90 o 1 10 0 245.58 159.33 70.88 o 2 10 0 1244.24 1341.10 127.93 o 3 10 0 2138.27 2235.73 174.56 o 4 10 0 208.58 165.66 60.72 o 5 10 0 189.61 300.70 76.76 o 6 10 0 788.37 936.34 133.01 o -9 11 0 109.30 91.22 63.08 o -8 11 0 281.54 169.31 74.39 o -7 11 0 500.97 493.44 131.20 o -6 11 0 1192.91 1316.31 208.53 o -5 11 0 696.55 725.23 96.14 o -4 11 0 8.27 -16.26 36.25 o -3 11 0 28.92 33.12 36.83 o -2 11 0 968.84 1124.39 133.01 o -1 11 0 3410.49 3306.69 297.82 o 0 11 0 1428.38 1429.21 203.84 o 1 11 0 22.47 77.86 63.53 o 2 11 0 521.00 532.11 142.92 o 3 11 0 992.80 1275.53 215.81 o 4 11 0 484.25 567.06 158.23 o 5 11 0 226.48 336.94 118.09 o -8 12 0 128.82 112.73 82.58 o -7 12 0 656.04 830.79 174.89 o -6 12 0 1106.28 1235.44 210.24 o -5 12 0 843.32 866.90 181.37 o -4 12 0 6.53 -27.52 41.34 o -3 12 0 278.76 174.77 88.50 o -2 12 0 335.41 292.89 73.01 o -1 12 0 131.09 181.06 84.46 o 0 12 0 287.49 261.63 116.78 o 1 12 0 129.09 210.34 104.14 o 2 12 0 1062.13 1192.10 211.38 o 3 12 0 197.76 310.35 131.58 o 4 12 0 66.70 76.80 89.07 o -7 13 0 75.72 155.78 98.54 o -6 13 0 35.76 -38.84 66.09 o -5 13 0 533.59 352.05 122.57 o -4 13 0 426.70 382.27 113.29 o -3 13 0 197.01 197.96 62.51 o -2 13 0 1104.78 1131.53 147.15 o -1 13 0 10.97 -21.63 48.83 o 0 13 0 38.56 6.18 75.08 o 1 13 0 680.04 541.22 145.59 o 2 13 0 2731.88 2978.35 340.22 o -4 14 0 662.53 763.23 194.01 o -3 14 0 0.49 17.61 99.44 o -2 14 0 164.00 257.26 76.30 o 0 -14 1 5.61 29.91 56.28 o 1 -14 1 765.64 687.59 122.48 o 2 -14 1 1763.70 1704.99 184.62 o 3 -14 1 482.58 457.54 203.15 o 4 -14 1 12.54 -72.98 93.99 o 5 -14 1 6.39 -162.62 108.41 o -3 -13 1 970.48 973.71 204.64 o -2 -13 1 1186.78 1229.53 219.98 o -1 -13 1 18.95 -32.82 52.03 o 0 -13 1 308.84 403.15 125.53 o 1 -13 1 675.54 643.30 114.17 o 2 -13 1 1058.39 1196.36 146.61 o 3 -13 1 30.42 27.73 61.70 o 4 -13 1 252.08 229.23 112.08 o 5 -13 1 165.65 302.92 119.22 o 6 -13 1 1.68 106.50 77.00 o 7 -13 1 14.64 244.09 124.09 o -4 -12 1 99.64 350.56 132.56 o -3 -12 1 747.46 868.39 189.26 o -2 -12 1 600.27 621.91 149.13 o -1 -12 1 401.68 461.26 128.20 o 0 -12 1 1152.73 1268.97 201.81 o 1 -12 1 1102.92 1237.89 143.07 o 2 -12 1 37.80 37.26 48.08 o 3 -12 1 7.70 -67.83 108.16 o 4 -12 1 1134.88 1184.83 188.85 o 5 -12 1 3816.20 4104.29 380.32 o 6 -12 1 2034.40 2367.45 290.14 o 7 -12 1 164.95 185.27 97.74 o 8 -12 1 11.21 73.28 68.02 o -6 -11 1 1084.10 1275.93 196.35 o -5 -11 1 315.29 294.92 78.71 o -4 -11 1 82.48 76.68 45.06 o -3 -11 1 10.38 -30.74 83.51 o -2 -11 1 361.75 137.29 79.96 o -1 -11 1 203.63 125.42 85.92 o 0 -11 1 742.54 734.34 145.13 o 1 -11 1 4668.04 4843.40 350.17 o 2 -11 1 1897.51 1797.25 160.08 o 3 -11 1 63.67 84.07 95.13 o 4 -11 1 154.37 79.98 40.71 o 5 -11 1 2964.96 3086.60 309.62 o 6 -11 1 1521.19 1740.05 234.03 o 7 -11 1 4.70 -17.01 56.60 o 8 -11 1 810.49 1093.98 189.21 o 9 -11 1 502.82 295.98 120.75 o -7 -10 1 0.79 -54.90 48.34 o -6 -10 1 406.69 504.51 97.71 o -5 -10 1 733.82 650.28 130.02 o -4 -10 1 12.01 -91.87 65.23 o -3 -10 1 194.71 95.55 102.04 o -2 -10 1 21.56 56.32 43.84 o -1 -10 1 2767.57 2796.07 179.93 o 0 -10 1 1019.59 919.17 153.77 o 1 -10 1 673.36 592.39 117.00 o 2 -10 1 1039.22 967.42 113.87 o 3 -10 1 1388.77 1384.17 129.41 o 4 -10 1 1522.11 1290.42 137.67 o 5 -10 1 217.28 91.02 72.87 o 6 -10 1 1541.18 1520.16 211.96 o 7 -10 1 50.09 -37.64 68.89 o 8 -10 1 1277.65 1137.29 187.91 o 9 -10 1 1244.19 1345.36 206.71 o 10 -10 1 206.53 218.41 76.62 o -8 -9 1 3.10 162.54 90.75 o -7 -9 1 31.73 -29.62 49.48 o -6 -9 1 671.22 679.45 108.45 o -5 -9 1 1639.40 1669.78 159.58 o -4 -9 1 509.73 540.90 90.36 o -3 -9 1 257.75 233.47 60.48 o -2 -9 1 106.69 69.40 37.47 o -1 -9 1 1389.35 1427.91 116.40 o 0 -9 1 5845.23 5774.07 210.79 o 1 -9 1 718.71 678.66 113.39 o 2 -9 1 521.08 467.95 75.78 o 3 -9 1 116.08 48.34 69.82 o 4 -9 1 1301.73 1114.69 104.89 o 5 -9 1 28.94 23.17 42.10 o 6 -9 1 1937.05 1763.82 217.21 o 7 -9 1 861.06 981.60 125.74 o 8 -9 1 169.20 128.93 50.12 o 9 -9 1 468.21 537.44 99.67 o 10 -9 1 287.93 273.23 80.25 o 11 -9 1 4.84 -37.47 42.66 o -8 -8 1 190.14 258.58 77.58 o -7 -8 1 8.48 -43.54 51.13 o -6 -8 1 462.34 550.38 100.28 o -5 -8 1 893.50 1110.82 182.22 o -4 -8 1 28.19 43.97 39.94 o -3 -8 1 820.73 943.85 103.08 o -2 -8 1 2739.92 3010.33 170.36 o -1 -8 1 2326.17 2231.20 210.30 o 0 -8 1 654.20 649.66 68.24 o 1 -8 1 81.16 85.36 19.77 o 2 -8 1 4954.31 5009.18 125.53 o 3 -8 1 4386.66 4441.67 195.51 o 4 -8 1 289.25 234.94 47.67 o 5 -8 1 92.66 190.59 75.88 o 6 -8 1 97.85 68.00 36.51 o 7 -8 1 2033.85 2361.08 181.98 o 8 -8 1 1540.32 1571.61 158.54 o 9 -8 1 10.87 -24.53 44.98 o 10 -8 1 64.91 15.35 54.24 o 11 -8 1 24.54 91.49 84.27 o -9 -7 1 1670.39 1772.23 186.12 o -8 -7 1 1046.73 999.97 134.80 o -7 -7 1 1.34 -58.16 54.88 o -6 -7 1 459.64 540.37 95.52 o -5 -7 1 29.82 -19.50 39.84 o -4 -7 1 288.71 349.86 83.19 o -3 -7 1 1954.55 1798.79 136.97 o -2 -7 1 8823.71 8938.36 275.25 o -1 -7 1 13521.00 13722.55 314.70 o 0 -7 1 1184.97 1100.39 108.17 o 1 -7 1 167.08 169.45 18.69 o 2 -7 1 3645.89 3638.03 95.22 o 3 -7 1 2636.28 2349.25 95.96 o 4 -7 1 7.78 10.58 5.89 o 5 -7 1 2074.62 2122.58 87.39 o 6 -7 1 2133.71 2103.35 339.07 o 7 -7 1 109.60 67.09 47.54 o 8 -7 1 849.41 1043.36 92.45 o 9 -7 1 33.15 14.43 29.87 o 10 -7 1 1223.55 1142.73 143.47 o 11 -7 1 36.13 -37.65 216.96 o -10 -6 1 275.49 239.20 80.23 o -9 -6 1 638.76 722.21 117.34 o -8 -6 1 761.55 868.04 262.21 o -7 -6 1 103.10 122.72 60.86 o -6 -6 1 7.25 -39.22 48.56 o -5 -6 1 325.69 228.78 50.51 o -4 -6 1 558.72 498.45 71.73 o -3 -6 1 40.13 -19.72 27.68 o -2 -6 1 9391.06 9949.77 357.92 o -1 -6 1 22979.65 23715.47 386.88 o 0 -6 1 2427.76 2216.12 81.65 o 1 -6 1 559.48 549.96 35.07 o 2 -6 1 1529.42 1451.30 48.02 o 3 -6 1 817.62 839.79 36.14 o 4 -6 1 16.89 7.42 19.51 o 5 -6 1 6124.59 5992.05 128.74 o 6 -6 1 15644.38 15106.78 385.76 o 7 -6 1 6412.95 6726.39 203.74 o 8 -6 1 15.99 19.58 27.85 o 9 -6 1 315.90 347.70 72.26 o 10 -6 1 1526.39 1744.71 133.68 o 11 -6 1 191.60 121.22 96.03 o 12 -6 1 110.15 47.42 53.26 o -10 -5 1 107.52 123.55 111.16 o -9 -5 1 8.38 -53.40 64.92 o -8 -5 1 1637.98 1487.06 150.06 o -7 -5 1 1296.69 1199.57 127.32 o -6 -5 1 594.46 524.65 81.79 o -5 -5 1 430.31 372.49 65.97 o -4 -5 1 1366.43 1405.77 114.09 o -3 -5 1 3190.58 3265.20 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