#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:42:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181874 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020428.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_2020428 _cell_angle_alpha 90.000 _cell_angle_beta 92.135 _cell_angle_gamma 90.000 _cell_length_a 21.4036 _cell_length_b 5.7673 _cell_length_c 19.5525 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8523 _cod_data_source_file hb7565Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2014_aug_suchetan_3fba1_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.04 _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 2 0 0 16288.84 7276.07 355.67 o 4 0 0 15986.03 8167.51 299.01 o 6 0 0 779.09 767.71 53.18 o 8 0 0 7731.16 8073.51 288.09 o 10 0 0 3049.81 2998.55 118.98 o 12 0 0 147.13 158.63 12.55 o 14 0 0 3438.22 3170.45 208.79 o 16 0 0 400.31 482.77 27.77 o 18 0 0 855.18 570.10 47.85 o 20 0 0 1217.54 1156.07 82.16 o 22 0 0 2551.16 2790.06 85.71 o 24 0 0 1558.95 1530.65 59.14 o 1 1 0 27418.18 29407.05 710.23 o 3 1 0 12067.58 12461.86 191.53 o 5 1 0 15385.52 16851.79 290.99 o 7 1 0 6024.27 6560.92 144.97 o 9 1 0 910.74 897.46 37.84 o 11 1 0 3100.15 3516.96 64.81 o 13 1 0 2764.94 2562.55 55.16 o 15 1 0 772.89 692.39 22.68 o 17 1 0 3099.60 3174.02 77.32 o 19 1 0 5707.93 3967.85 122.26 o 21 1 0 2522.62 2649.03 58.48 o 23 1 0 633.15 654.69 23.47 o 0 2 0 538.99 661.81 54.23 o 2 2 0 16445.88 16529.75 359.94 o 4 2 0 3006.05 3010.35 71.74 o 6 2 0 36.71 27.08 7.82 o 8 2 0 6312.56 7471.26 201.59 o 10 2 0 2525.94 2996.81 49.33 o 12 2 0 5854.04 5651.50 102.23 o 14 2 0 145.76 190.74 9.81 o 16 2 0 131.80 136.91 10.88 o 18 2 0 13.98 14.61 7.41 o 20 2 0 294.88 308.33 18.41 o 22 2 0 417.17 477.95 16.59 o 1 3 0 5289.50 5082.40 152.90 o 3 3 0 4387.80 4691.81 141.60 o 5 3 0 14593.19 14616.71 321.31 o 7 3 0 1816.64 1857.22 47.06 o 9 3 0 412.28 410.10 14.04 o 11 3 0 1938.21 1960.91 49.94 o 13 3 0 1128.57 1178.24 31.57 o 15 3 0 5700.51 5794.58 228.52 o 17 3 0 3859.37 3675.46 98.58 o 19 3 0 645.35 711.08 22.85 o 21 3 0 490.63 493.79 16.74 o 0 4 0 6730.77 7094.01 176.52 o 2 4 0 4109.61 4213.65 75.86 o 4 4 0 4469.57 4460.72 92.57 o 6 4 0 16.81 27.69 4.46 o 8 4 0 3719.56 3816.82 88.36 o 10 4 0 1045.60 951.89 30.36 o 12 4 0 3917.74 3735.59 89.44 o 14 4 0 3688.77 3669.24 88.24 o 16 4 0 1360.10 1338.48 36.93 o 18 4 0 1462.26 1416.30 53.06 o 20 4 0 0.47 0.00 7.97 o 1 5 0 1288.78 1364.78 28.48 o 3 5 0 364.45 386.29 15.22 o 5 5 0 1382.22 1649.54 54.35 o 7 5 0 172.49 128.92 12.85 o 9 5 0 480.42 588.14 22.23 o 11 5 0 335.49 391.48 21.03 o 13 5 0 2761.83 2794.08 86.23 o 15 5 0 451.51 435.91 21.36 o 0 6 0 24.81 46.25 16.75 o 2 6 0 820.70 931.21 43.70 o 4 6 0 162.37 238.64 27.49 o 6 6 0 21.26 24.63 12.76 o 8 6 0 150.79 117.37 13.22 o -23 1 1 521.12 573.83 18.40 o -21 1 1 397.90 407.21 14.39 o -19 1 1 330.41 282.86 20.52 o -17 1 1 1394.96 1449.63 39.99 o -15 1 1 709.47 651.52 21.85 o -13 1 1 3332.19 3267.71 59.55 o -11 1 1 270.71 286.59 12.41 o -9 1 1 2162.48 2166.85 90.54 o -7 1 1 582.44 625.06 17.81 o -5 1 1 24.02 15.39 2.71 o -3 1 1 2347.34 2362.11 40.46 o -1 1 1 2115.59 2337.04 60.70 o 1 1 1 933.15 989.29 24.65 o 3 1 1 8759.27 10019.33 148.02 o 5 1 1 267.30 282.71 8.63 o 7 1 1 49851.18 53319.15 1032.28 o 9 1 1 5415.32 5669.15 144.67 o 11 1 1 1733.55 1595.22 35.45 o 13 1 1 2575.14 2704.36 62.20 o 15 1 1 8860.96 9198.09 187.87 o 17 1 1 644.12 663.56 24.75 o 19 1 1 81.30 89.12 7.96 o 21 1 1 270.69 271.34 17.27 o 23 1 1 504.43 505.42 14.06 o -22 2 1 232.00 254.76 12.06 o -20 2 1 1.96 11.08 8.27 o -18 2 1 509.86 379.77 18.88 o -16 2 1 176.42 169.84 9.56 o -14 2 1 256.36 290.68 10.72 o -12 2 1 4019.53 3920.07 72.78 o -10 2 1 3256.71 3411.07 58.02 o -8 2 1 844.40 830.63 26.14 o -6 2 1 2.32 5.90 6.40 o -4 2 1 4.00 9.22 3.97 o -2 2 1 4072.91 4138.17 93.42 o 0 2 1 320.83 306.19 12.00 o 2 2 1 36.80 70.55 4.58 o 4 2 1 6581.48 7329.72 230.57 o 6 2 1 85.75 81.13 12.08 o 8 2 1 1297.36 1479.08 53.51 o 10 2 1 495.20 414.01 11.10 o 12 2 1 1031.76 1075.89 25.52 o 14 2 1 104.00 90.02 6.87 o 16 2 1 50.40 59.26 6.86 o 18 2 1 1.27 3.14 5.21 o 20 2 1 118.85 118.74 9.06 o 22 2 1 68.67 65.22 6.60 o -21 3 1 300.69 307.98 20.83 o -19 3 1 1143.56 1247.16 34.46 o -17 3 1 5.96 9.99 3.95 o -15 3 1 1536.73 1375.30 48.76 o -13 3 1 430.41 430.80 13.88 o -11 3 1 161.06 179.09 8.35 o -9 3 1 147.01 157.74 7.60 o -7 3 1 30.36 17.17 3.42 o -5 3 1 1841.26 1783.68 40.24 o -3 3 1 159.32 196.98 11.52 o -1 3 1 2341.88 2501.18 80.40 o 1 3 1 327.11 331.22 20.55 o 3 3 1 609.62 577.88 25.27 o 5 3 1 81.33 39.87 4.57 o 7 3 1 132.86 148.93 7.51 o 9 3 1 302.22 360.45 12.01 o 11 3 1 1124.70 1080.08 25.59 o 13 3 1 557.57 508.98 17.35 o 15 3 1 16.67 22.41 4.99 o 17 3 1 78.53 52.87 6.83 o 19 3 1 46.35 49.44 6.92 o 21 3 1 3.12 6.90 7.77 o -20 4 1 153.09 144.34 19.14 o -18 4 1 945.90 859.04 28.40 o -16 4 1 103.97 136.54 11.63 o -14 4 1 539.53 570.20 21.02 o -12 4 1 42.61 41.72 6.27 o -10 4 1 1057.57 1036.64 29.01 o -8 4 1 1632.54 1556.82 40.63 o -6 4 1 48.60 45.34 5.05 o -4 4 1 111.78 150.27 6.94 o -2 4 1 5.21 3.08 2.96 o 0 4 1 1369.45 1294.58 26.14 o 2 4 1 47.65 48.26 4.28 o 4 4 1 1112.93 1092.05 29.40 o 6 4 1 1738.98 1764.17 55.46 o 8 4 1 245.71 269.26 16.48 o 10 4 1 50.34 30.20 5.44 o 12 4 1 1335.90 1295.59 41.76 o 14 4 1 18.04 24.93 6.19 o 16 4 1 449.69 516.49 20.37 o 18 4 1 119.21 92.08 16.57 o 20 4 1 248.32 226.48 20.73 o -15 5 1 67.44 45.26 8.50 o -13 5 1 4.37 13.96 6.56 o -11 5 1 3.06 7.18 6.11 o -9 5 1 546.77 629.47 23.22 o -7 5 1 679.04 681.12 27.59 o -5 5 1 6392.18 6210.37 139.63 o -3 5 1 25.63 24.66 4.75 o -1 5 1 5525.99 5543.02 106.55 o 1 5 1 746.77 754.46 21.56 o 3 5 1 2681.93 2758.96 66.52 o 5 5 1 1630.69 1556.47 51.95 o 7 5 1 1004.50 680.46 49.84 o 9 5 1 1398.65 1386.79 41.61 o 11 5 1 626.07 628.91 26.74 o 13 5 1 199.45 208.67 14.36 o 15 5 1 64.71 65.97 31.54 o -8 6 1 29.74 32.70 14.35 o -6 6 1 1623.63 1580.79 65.11 o -4 6 1 191.72 197.68 19.14 o -2 6 1 648.33 602.21 64.59 o 0 6 1 360.73 352.81 25.30 o 2 6 1 1845.57 1764.51 57.49 o 4 6 1 232.58 210.22 14.11 o 6 6 1 80.82 77.68 9.44 o 8 6 1 296.12 325.83 17.18 o -24 0 2 20.31 18.97 5.45 o -22 0 2 8794.27 9446.44 270.96 o -20 0 2 1153.03 803.76 60.61 o -18 0 2 12913.88 12556.09 1804.84 o -16 0 2 41.78 45.87 10.77 o -14 0 2 153.67 212.08 30.82 o -12 0 2 1697.49 1644.47 44.22 o -10 0 2 2744.35 2827.33 113.03 o -8 0 2 190.99 243.84 24.72 o -6 0 2 59418.12 58038.98 1399.77 o -4 0 2 16041.84 9617.85 570.50 o -2 0 2 668.83 347.84 18.61 o 0 0 2 11470.46 9922.59 453.87 o 2 0 2 1181.66 1276.35 41.90 o 6 0 2 14561.58 14376.01 353.23 o 8 0 2 11097.25 11000.94 389.87 o 10 0 2 17.94 31.44 11.48 o 12 0 2 399.71 395.98 18.64 o 14 0 2 1819.43 1880.35 74.07 o 16 0 2 1247.96 1338.51 57.38 o 18 0 2 6945.03 6381.75 295.56 o 20 0 2 4415.43 4343.16 156.75 o 22 0 2 4021.69 4349.67 165.00 o 24 0 2 518.17 488.29 33.94 o -23 1 2 1872.49 1942.29 43.35 o -21 1 2 1022.61 1079.76 27.68 o -19 1 2 2050.38 1391.86 62.67 o -17 1 2 1293.79 1264.15 41.29 o -15 1 2 1051.24 1039.02 28.28 o -13 1 2 1083.61 1010.19 22.91 o -11 1 2 178.82 311.43 11.93 o -9 1 2 2409.62 2222.14 86.37 o -7 1 2 952.23 814.90 23.31 o -5 1 2 595.99 401.27 10.73 o -3 1 2 34608.01 36658.25 590.23 o -1 1 2 32250.58 33326.37 654.74 o 1 1 2 5699.23 6074.57 99.65 o 3 1 2 27020.56 30287.64 441.53 o 5 1 2 30479.43 32812.06 561.75 o 7 1 2 221.41 168.50 12.03 o 9 1 2 871.82 809.55 27.86 o 11 1 2 2001.22 1948.85 41.59 o 13 1 2 1048.66 1198.80 37.08 o 15 1 2 182.08 168.44 9.60 o 17 1 2 303.01 295.61 26.50 o 19 1 2 5525.07 5948.21 150.67 o 21 1 2 235.83 262.65 11.03 o 23 1 2 1013.45 1075.54 28.85 o -22 2 2 6732.12 7201.82 161.25 o -20 2 2 7301.20 7724.27 173.84 o -18 2 2 44.91 22.96 9.53 o -16 2 2 2066.41 2073.09 64.18 o -14 2 2 2134.19 2234.29 44.81 o -12 2 2 625.33 588.62 16.83 o -10 2 2 2188.23 2248.38 46.11 o -8 2 2 2163.14 2206.63 62.14 o -6 2 2 12661.96 13762.47 340.97 o -4 2 2 521.90 739.75 22.90 o -2 2 2 612.88 591.97 16.74 o 0 2 2 31.97 13.65 3.69 o 2 2 2 1968.02 1898.12 42.28 o 4 2 2 192.56 165.34 9.56 o 6 2 2 18548.93 20042.32 569.46 o 8 2 2 392.26 325.14 13.96 o 10 2 2 14149.48 13597.93 211.83 o 12 2 2 6081.28 5703.94 102.50 o 14 2 2 596.11 528.61 15.62 o 16 2 2 1114.15 1095.56 26.80 o 18 2 2 1530.45 1502.02 65.10 o 20 2 2 2673.93 2966.76 71.07 o 22 2 2 94.15 76.19 6.76 o -21 3 2 95.40 91.38 7.45 o -19 3 2 149.12 125.54 18.19 o -17 3 2 2483.42 2493.67 62.54 o -15 3 2 1242.02 1275.90 36.28 o -13 3 2 2515.48 2416.39 59.73 o -11 3 2 2909.20 2816.50 56.73 o -9 3 2 4295.04 4211.87 81.24 o -7 3 2 7924.82 7118.33 126.29 o -5 3 2 1680.85 1458.31 31.37 o -3 3 2 3096.29 2726.38 65.23 o -1 3 2 1871.21 1692.96 48.53 o 1 3 2 10015.06 10008.60 290.71 o 3 3 2 239.12 209.45 10.08 o 5 3 2 254.00 258.74 9.85 o 7 3 2 2.98 29.40 4.28 o 9 3 2 276.47 345.12 12.35 o 11 3 2 398.74 390.87 13.36 o 13 3 2 220.15 175.61 9.77 o 15 3 2 58.86 65.22 6.61 o 17 3 2 24.74 18.09 12.85 o 19 3 2 297.09 321.98 24.37 o 21 3 2 499.62 513.26 16.79 o -18 4 2 630.82 605.69 19.82 o -16 4 2 131.30 150.33 10.64 o -14 4 2 212.12 248.04 13.14 o -12 4 2 404.96 448.82 19.98 o -10 4 2 293.34 346.91 17.70 o -8 4 2 308.38 369.71 18.99 o -6 4 2 1400.96 1562.86 35.98 o -4 4 2 1646.53 1595.62 33.67 o -2 4 2 200.55 240.20 8.92 o 0 4 2 461.76 379.52 12.53 o 2 4 2 3194.92 3359.25 71.34 o 4 4 2 1492.92 1736.00 43.26 o 6 4 2 2197.45 2301.38 56.04 o 8 4 2 2939.92 3138.71 82.81 o 10 4 2 2314.12 2283.96 67.71 o 12 4 2 104.52 113.92 14.62 o 14 4 2 6547.93 4259.33 155.91 o 16 4 2 2077.29 2072.03 57.70 o 18 4 2 1560.70 1648.06 53.24 o 20 4 2 609.10 422.57 32.70 o -15 5 2 30.30 15.55 7.42 o -13 5 2 30.99 28.86 7.42 o -11 5 2 150.79 151.12 10.98 o -9 5 2 664.31 648.92 20.99 o -7 5 2 1119.56 1122.44 34.44 o -5 5 2 14353.15 15074.32 369.47 o -3 5 2 17.79 17.79 4.98 o -1 5 2 20.14 19.81 5.20 o 1 5 2 1120.45 1226.72 33.69 o 3 5 2 55.14 61.92 7.21 o 5 5 2 354.71 338.67 25.44 o 7 5 2 173.42 156.12 29.81 o 9 5 2 671.44 627.30 26.85 o 11 5 2 142.20 121.61 11.57 o 13 5 2 822.64 765.30 29.71 o 15 5 2 943.02 957.38 37.66 o -8 6 2 503.50 526.24 42.27 o -6 6 2 2.14 5.82 9.29 o -4 6 2 497.12 469.71 28.47 o -2 6 2 1742.73 1670.30 178.23 o 0 6 2 21.75 26.09 6.96 o 2 6 2 1452.56 1435.33 41.69 o 4 6 2 136.32 161.68 12.48 o 6 6 2 24.21 18.02 7.19 o 8 6 2 87.03 125.62 11.40 o 10 6 2 66.90 57.17 10.42 o -23 1 3 1012.35 1096.43 26.85 o -21 1 3 92.66 128.93 11.03 o -19 1 3 60.88 64.66 8.54 o -17 1 3 243.83 239.42 13.69 o -15 1 3 1065.20 1007.15 25.26 o -13 1 3 381.46 323.99 11.34 o -11 1 3 10317.17 10311.98 173.98 o -9 1 3 5.53 6.83 5.61 o -7 1 3 8048.13 8556.53 176.20 o -5 1 3 17944.45 18610.50 302.63 o -3 1 3 69046.21 74392.11 1265.95 o -1 1 3 885.11 900.65 19.17 o 1 1 3 10607.29 11485.01 186.32 o 3 1 3 267.80 336.35 7.72 o 5 1 3 5151.62 5757.41 102.48 o 7 1 3 12930.53 14709.15 324.99 o 9 1 3 11101.96 11584.65 261.14 o 11 1 3 1387.77 1441.40 29.28 o 13 1 3 143.05 171.30 10.08 o 15 1 3 74.06 73.06 7.07 o 17 1 3 367.48 404.37 18.10 o 19 1 3 389.67 394.88 33.79 o 21 1 3 1782.61 1868.99 42.63 o 23 1 3 109.61 111.69 7.86 o -22 2 3 178.23 234.40 11.39 o -20 2 3 130.07 192.40 12.99 o -18 2 3 664.42 439.31 19.57 o -16 2 3 446.90 394.89 26.17 o -14 2 3 1134.72 1229.34 29.83 o -12 2 3 202.23 162.17 9.25 o -10 2 3 2295.19 2441.09 48.70 o -8 2 3 2023.44 2162.27 56.21 o -6 2 3 211.19 310.39 15.68 o -4 2 3 73.89 52.78 7.84 o -2 2 3 3051.07 3142.19 92.16 o 0 2 3 575.30 754.75 20.15 o 2 2 3 2821.88 3294.11 70.41 o 4 2 3 1.64 2.14 3.86 o 6 2 3 1082.03 1101.75 48.52 o 8 2 3 2128.49 2327.62 58.44 o 10 2 3 1592.02 1483.46 26.69 o 12 2 3 736.25 645.95 16.16 o 14 2 3 1278.75 1383.22 31.74 o 16 2 3 326.99 339.35 13.04 o 18 2 3 9.52 6.33 3.78 o 20 2 3 7.40 17.57 11.00 o 22 2 3 11.08 6.75 6.78 o -21 3 3 368.52 361.07 29.04 o -19 3 3 37.04 44.33 12.00 o -17 3 3 391.09 352.71 14.51 o -15 3 3 2963.61 3156.07 65.08 o -13 3 3 3187.15 3469.84 70.30 o -11 3 3 1265.62 1261.15 30.87 o -9 3 3 65.18 76.56 6.04 o -7 3 3 1.41 3.14 2.13 o -5 3 3 2024.67 1867.89 39.09 o -3 3 3 1425.69 1601.22 37.09 o -1 3 3 0.18 1.76 2.97 o 1 3 3 891.27 971.28 27.28 o 3 3 3 3314.61 3597.15 75.33 o 5 3 3 1602.24 1751.12 39.31 o 7 3 3 2717.94 2813.05 60.59 o 9 3 3 138.62 119.71 8.13 o 11 3 3 1182.99 1161.35 32.91 o 13 3 3 1036.57 1064.28 26.75 o 15 3 3 848.37 769.44 23.61 o 17 3 3 1835.27 1821.88 53.11 o 19 3 3 1184.46 1220.33 36.21 o 21 3 3 430.88 448.81 27.25 o -18 4 3 650.08 662.91 23.08 o -16 4 3 32.21 29.76 6.88 o -14 4 3 52.75 48.57 7.38 o -12 4 3 0.26 5.07 3.44 o -10 4 3 507.63 572.75 20.98 o -8 4 3 191.43 199.19 9.93 o -6 4 3 3742.10 3680.43 73.25 o -4 4 3 140.45 137.17 7.88 o -2 4 3 5778.51 5737.48 117.95 o 0 4 3 783.32 799.49 20.92 o 2 4 3 49.49 105.52 7.35 o 4 4 3 1705.19 1571.67 39.17 o 6 4 3 399.06 398.62 14.96 o 8 4 3 5215.99 5266.74 155.44 o 10 4 3 152.65 123.22 16.07 o 12 4 3 351.65 262.41 18.88 o 14 4 3 11.48 0.00 5.41 o 16 4 3 2.89 15.79 5.71 o 18 4 3 98.06 93.38 16.94 o -15 5 3 1314.63 1272.76 56.71 o -13 5 3 15.05 2.98 9.26 o -11 5 3 264.87 324.81 17.52 o -9 5 3 1091.88 1197.69 37.09 o -7 5 3 188.73 215.29 15.12 o -5 5 3 812.51 971.67 36.56 o -3 5 3 4.71 5.73 5.25 o -1 5 3 561.48 589.91 18.44 o 1 5 3 1371.90 1437.44 38.34 o 3 5 3 388.81 427.39 16.48 o 5 5 3 471.71 470.82 54.40 o 7 5 3 2.14 6.44 6.09 o 9 5 3 222.90 249.77 17.18 o 11 5 3 34.82 39.49 8.12 o 13 5 3 427.78 494.05 22.07 o 15 5 3 154.70 124.74 39.02 o -8 6 3 879.15 828.71 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