#------------------------------------------------------------------------------ #$Date: 2016-10-07 04:56:11 +0300 (Fri, 07 Oct 2016) $ #$Revision: 187001 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020628.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2020628 _cell_angle_alpha 90.000 _cell_angle_beta 97.687 _cell_angle_gamma 90.000 _cell_length_a 14.4909 _cell_length_b 16.1418 _cell_length_c 18.2891 _exptl_crystal_F_000 2020.00 _reflns_d_resolution_high 0.9271 _cod_data_source_file yp3121Isup2.hkl _cod_data_source_block I _shelx_title ' cd4bf4t in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.68 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 218.14 725.94 80.57 o 4 0 0 2730.89 3933.60 222.14 o 6 0 0 1496.17 1812.80 198.21 o 8 0 0 5132.19 4965.01 328.03 o 10 0 0 4774.43 4055.53 514.11 o 12 0 0 1993.28 1738.78 317.53 o 14 0 0 2425.62 1983.32 328.86 o 1 1 0 28447.58 36010.63 864.12 o 2 1 0 499.12 1212.18 45.48 o 3 1 0 374.58 373.75 43.84 o 4 1 0 6855.96 7277.86 157.35 o 5 1 0 12764.53 12117.79 311.22 o 6 1 0 1458.77 1111.18 122.20 o 7 1 0 27.59 168.42 87.28 o 8 1 0 865.38 974.84 146.47 o 9 1 0 4797.13 4734.92 296.24 o 10 1 0 596.63 726.88 163.42 o 11 1 0 4153.95 4142.98 259.85 o 12 1 0 15.88 -111.89 111.89 o 13 1 0 1210.92 1208.33 221.15 o 14 1 0 0.04 71.91 137.18 o 15 1 0 62.94 -3.28 121.33 o 0 2 0 108022.48 154092.38 13027.64 o 1 2 0 13479.30 15966.77 380.57 o 2 2 0 23796.62 26700.47 353.17 o 3 2 0 31109.05 37806.73 617.89 o 4 2 0 2471.60 2869.12 94.54 o 5 2 0 139.71 70.33 42.45 o 6 2 0 320.66 634.82 67.97 o 7 2 0 1285.37 1036.16 81.55 o 8 2 0 6118.26 5420.70 243.59 o 9 2 0 78.76 125.31 106.07 o 10 2 0 3976.35 3862.74 261.43 o 11 2 0 689.25 700.40 174.19 o 12 2 0 3273.46 3090.83 251.58 o 13 2 0 119.34 77.82 134.47 o 14 2 0 1265.61 1235.32 231.73 o 15 2 0 348.27 260.64 149.86 o 1 3 0 19020.76 19126.67 553.79 o 2 3 0 7349.64 7964.66 250.97 o 3 3 0 27179.60 30100.69 765.61 o 4 3 0 26.75 29.72 43.87 o 5 3 0 32.96 32.99 42.07 o 6 3 0 5200.28 5088.41 134.37 o 7 3 0 5366.07 5028.52 206.58 o 8 3 0 5.43 46.71 54.92 o 9 3 0 13716.87 13624.91 268.27 o 10 3 0 27.21 -38.78 100.83 o 11 3 0 3871.04 3590.71 346.84 o 12 3 0 77.98 56.17 117.37 o 13 3 0 1743.60 1707.31 235.60 o 14 3 0 17.25 -21.97 122.16 o 15 3 0 61.47 245.51 145.82 o 0 4 0 68.17 79.40 76.69 o 1 4 0 29648.62 30855.00 687.55 o 2 4 0 37694.75 42154.23 912.07 o 3 4 0 6088.99 7708.73 266.67 o 4 4 0 1219.30 1147.30 82.84 o 5 4 0 976.72 793.15 73.32 o 6 4 0 715.72 1081.99 73.63 o 7 4 0 877.03 1314.27 91.24 o 8 4 0 7611.91 7532.54 197.61 o 9 4 0 45.01 93.01 55.84 o 10 4 0 3156.18 3088.28 196.23 o 11 4 0 1506.80 1550.38 181.38 o 12 4 0 1144.17 1388.03 180.67 o 13 4 0 30.28 -4.79 103.07 o 14 4 0 961.89 1036.90 189.46 o 15 4 0 0.36 7.46 105.91 o 1 5 0 13450.70 13209.84 296.50 o 2 5 0 1464.36 1518.60 105.99 o 3 5 0 5846.99 5842.62 143.91 o 4 5 0 11.01 50.26 50.04 o 5 5 0 57.24 15.35 52.75 o 6 5 0 1237.85 1158.75 85.36 o 7 5 0 3848.65 3983.96 140.88 o 8 5 0 794.65 976.71 99.59 o 9 5 0 11587.91 10660.89 394.09 o 10 5 0 21.19 40.94 97.93 o 11 5 0 935.96 1029.10 168.62 o 12 5 0 15.00 135.94 92.43 o 13 5 0 936.27 1035.65 174.42 o 14 5 0 224.70 142.65 109.84 o 0 6 0 9080.11 8523.07 552.76 o 1 6 0 69.74 196.71 55.67 o 2 6 0 15379.05 15304.29 387.66 o 3 6 0 3487.95 3782.99 139.00 o 4 6 0 5103.86 5238.26 194.19 o 5 6 0 1732.93 1851.62 156.71 o 6 6 0 832.76 748.16 78.70 o 7 6 0 404.04 670.54 79.51 o 8 6 0 3625.33 3844.00 149.11 o 9 6 0 246.07 395.26 134.87 o 10 6 0 3041.67 2780.96 160.57 o 11 6 0 418.10 279.32 120.95 o 12 6 0 991.89 1312.80 170.71 o 13 6 0 0.21 112.94 97.63 o 14 6 0 309.38 476.02 145.14 o 1 7 0 18456.58 19088.51 286.46 o 2 7 0 2032.75 2102.90 90.82 o 3 7 0 7149.56 6741.68 133.52 o 4 7 0 3316.66 2791.44 121.03 o 5 7 0 91.78 138.41 62.26 o 6 7 0 5.23 47.58 51.63 o 7 7 0 4800.79 4678.52 166.05 o 8 7 0 3.43 190.81 82.58 o 9 7 0 4022.89 3546.19 151.92 o 10 7 0 117.59 389.26 90.32 o 11 7 0 5109.16 5287.83 432.92 o 12 7 0 164.89 409.05 118.76 o 13 7 0 1511.86 1509.20 176.01 o 14 7 0 421.35 337.02 128.11 o 0 8 0 6462.87 5252.97 234.11 o 1 8 0 379.14 413.53 60.62 o 2 8 0 893.98 933.47 71.75 o 3 8 0 311.91 352.20 65.07 o 4 8 0 451.17 420.68 60.37 o 5 8 0 44.74 65.70 55.63 o 6 8 0 577.81 420.52 82.68 o 7 8 0 59.73 196.31 69.98 o 8 8 0 2913.47 2947.27 142.67 o 9 8 0 70.63 188.41 61.64 o 10 8 0 2299.36 2615.45 177.12 o 11 8 0 1037.47 1071.38 167.60 o 12 8 0 1710.91 2009.09 332.03 o 13 8 0 185.41 237.64 135.19 o 1 9 0 9339.43 9005.70 251.90 o 2 9 0 2518.46 2815.27 256.86 o 3 9 0 1091.07 1321.60 73.39 o 4 9 0 2960.78 2696.74 115.10 o 5 9 0 881.75 1111.73 89.48 o 6 9 0 637.62 861.41 94.09 o 7 9 0 2640.52 2305.06 134.47 o 8 9 0 15.58 140.02 61.55 o 9 9 0 3281.72 3027.41 312.80 o 10 9 0 323.42 583.73 111.74 o 11 9 0 6886.64 6068.12 527.45 o 12 9 0 175.95 298.17 132.29 o 13 9 0 662.23 387.98 227.38 o 0 10 0 789.87 855.28 149.93 o 1 10 0 126.98 453.58 101.12 o 2 10 0 4723.46 4257.08 143.50 o 3 10 0 92.26 54.38 95.85 o 4 10 0 5.52 82.32 84.37 o 5 10 0 585.05 590.47 112.39 o 6 10 0 61.41 194.39 94.22 o 7 10 0 323.18 369.55 115.72 o 8 10 0 3516.66 3779.88 240.94 o 9 10 0 97.59 289.91 91.16 o 10 10 0 3271.10 3322.98 296.56 o 11 10 0 65.38 56.00 160.91 o 12 10 0 808.41 718.06 260.52 o 1 11 0 8869.13 8474.37 370.50 o 2 11 0 298.53 432.26 110.37 o 3 11 0 12.70 207.50 107.12 o 4 11 0 639.41 510.48 119.77 o 5 11 0 833.76 1029.96 144.87 o 6 11 0 0.50 -0.18 81.42 o 7 11 0 834.70 1100.75 142.06 o 8 11 0 732.34 857.23 169.84 o 9 11 0 1581.90 1907.28 138.35 o 10 11 0 10.62 93.01 105.72 o 11 11 0 1139.01 1049.04 300.12 o 12 11 0 74.23 53.21 131.77 o 0 12 0 406.37 313.20 269.22 o 1 12 0 103.26 433.33 208.80 o 2 12 0 2159.43 2548.06 194.47 o 3 12 0 0.34 238.48 120.80 o 4 12 0 6.16 90.25 176.61 o 5 12 0 387.97 581.81 115.84 o 6 12 0 13.75 229.85 92.77 o 7 12 0 453.71 612.71 128.12 o 8 12 0 2956.03 3185.05 245.85 o 9 12 0 28.86 129.71 75.59 o 10 12 0 865.67 836.13 184.83 o 11 12 0 3.82 52.07 140.33 o 1 13 0 2717.26 2063.68 315.21 o 2 13 0 413.43 603.89 248.54 o 3 13 0 60.70 127.66 194.43 o 4 13 0 611.47 777.89 214.45 o 5 13 0 189.86 255.37 127.23 o 6 13 0 4.15 49.18 92.22 o 7 13 0 1686.50 1900.04 214.76 o 8 13 0 262.01 428.03 127.48 o 9 13 0 379.53 784.92 136.19 o 10 13 0 13.21 127.97 108.30 o 0 14 0 796.58 363.84 302.53 o 1 14 0 212.40 175.75 192.93 o 2 14 0 888.45 1035.58 302.87 o 3 14 0 30.19 66.64 174.15 o 4 14 0 53.15 166.47 178.81 o 5 14 0 52.69 37.58 158.30 o 6 14 0 87.69 311.30 114.07 o 7 14 0 1271.23 1196.14 170.01 o 8 14 0 1996.28 2083.01 213.90 o 9 14 0 63.07 253.56 131.38 o 1 15 0 1082.08 1102.42 314.82 o 2 15 0 46.70 141.60 190.36 o 3 15 0 503.61 408.76 219.09 o 4 15 0 70.85 274.10 202.91 o 5 15 0 10.47 -75.09 159.97 o 6 15 0 127.48 116.22 146.93 o 7 15 0 15.94 337.05 107.30 o 0 16 0 1844.75 1801.21 446.47 o 1 16 0 66.47 95.37 186.04 o 2 16 0 181.11 442.13 233.90 o 3 16 0 303.96 366.10 216.19 o 4 16 0 232.76 281.73 204.34 o 5 16 0 5.57 -49.20 128.25 o 6 16 0 157.97 190.79 161.67 o 1 17 0 469.67 595.51 263.56 o 2 17 0 66.71 96.43 176.93 o 3 17 0 1276.68 1286.62 329.95 o -15 0 1 422.55 621.23 261.24 o -13 0 1 1792.07 1565.47 297.01 o -11 0 1 96.20 96.90 171.83 o -9 0 1 1703.54 1704.51 245.16 o -7 0 1 7040.69 7119.27 359.41 o -5 0 1 22387.62 24199.83 532.67 o -3 0 1 675.08 518.67 74.40 o -1 0 1 904.86 274.24 28.67 o 1 0 1 20539.46 21687.70 559.82 o 3 0 1 4573.49 3164.24 169.67 o 5 0 1 708.67 859.29 161.39 o 7 0 1 27.11 87.01 120.09 o 9 0 1 199.71 97.52 155.60 o 11 0 1 2.95 -22.90 161.24 o 13 0 1 3362.05 2721.40 417.82 o 15 0 1 1683.20 1905.77 321.83 o -15 1 1 7.27 17.41 134.82 o -14 1 1 1715.01 1671.18 244.55 o -13 1 1 245.65 273.07 151.98 o -12 1 1 2118.82 1770.31 222.08 o -11 1 1 2.62 -6.68 109.68 o -10 1 1 427.97 509.13 146.87 o -9 1 1 31.23 -44.40 99.28 o -8 1 1 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332.81 o -4 4 1 53.06 66.35 53.32 o -3 4 1 46278.84 47798.30 1329.03 o -2 4 1 1555.23 1445.39 97.50 o -1 4 1 6756.73 6814.27 203.00 o 0 4 1 537.92 700.69 73.37 o 1 4 1 42413.54 46288.08 999.34 o 2 4 1 10961.03 12261.05 195.34 o 3 4 1 19167.70 20086.81 364.53 o 4 4 1 561.34 580.46 78.46 o 5 4 1 16067.22 15028.64 338.11 o 6 4 1 2583.80 2354.51 97.35 o 7 4 1 2583.95 2824.46 111.14 o 8 4 1 5548.34 5643.27 147.89 o 9 4 1 1532.57 1967.93 131.72 o 10 4 1 1859.75 1692.87 165.31 o 11 4 1 390.07 418.89 129.18 o 12 4 1 79.98 15.13 99.67 o 13 4 1 1502.90 1386.10 180.65 o 14 4 1 181.11 54.66 117.96 o -14 5 1 1125.32 1171.79 176.89 o -13 5 1 155.71 304.14 113.87 o -12 5 1 550.87 600.83 137.44 o -11 5 1 29.87 66.78 98.08 o -10 5 1 663.90 929.06 106.96 o -9 5 1 918.24 1257.00 82.54 o -8 5 1 9082.25 9180.48 202.72 o -7 5 1 6740.65 7089.58 185.96 o -6 5 1 15936.48 15417.28 410.51 o -5 5 1 48.61 62.73 52.74 o -4 5 1 35223.53 37650.46 1150.26 o -3 5 1 664.70 666.96 65.80 o -2 5 1 1158.84 1308.41 98.23 o 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