#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:59:54 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199068 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020772.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_2020772 _cell_angle_alpha 71.960 _cell_angle_beta 85.204 _cell_angle_gamma 74.321 _cell_length_a 8.2974 _cell_length_b 9.0619 _cell_length_c 12.5998 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8273 _cod_data_source_file yp3135umd908sup18.hkl _cod_data_source_block umd908 _shelx_title ' UMD908 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 89.42 _shelx_f_squared_multiplier 1.000 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 1139.91 1094.41 10.16 o 3 0 0 105.52 99.62 1.33 o 4 0 0 310.86 317.01 3.14 o 5 0 0 49.30 56.16 1.25 o 6 0 0 652.07 639.21 7.36 o 7 0 0 13.36 9.55 0.99 o 8 0 0 265.40 283.87 4.17 o 9 0 0 195.39 196.13 3.59 o -9 1 0 193.61 186.65 3.49 o -8 1 0 35.42 41.73 2.39 o -7 1 0 7.49 8.25 1.02 o -6 1 0 26.32 25.95 1.17 o -5 1 0 30.51 29.45 0.99 o -4 1 0 1252.77 1216.05 11.01 o -3 1 0 2005.69 2070.26 19.09 o -2 1 0 411.78 409.46 3.52 o -1 1 0 723.04 639.87 5.96 o 2 1 0 149.15 134.88 1.68 o 3 1 0 1704.47 1694.66 15.70 o 4 1 0 4962.56 5045.99 45.98 o 5 1 0 409.60 425.16 4.61 o 6 1 0 491.24 490.88 5.04 o 7 1 0 65.39 69.44 1.58 o 8 1 0 76.71 73.95 2.51 o 9 1 0 94.40 92.13 2.80 o -8 2 0 91.68 91.41 2.69 o -7 2 0 60.74 54.33 2.21 o -6 2 0 543.14 552.40 5.70 o -5 2 0 793.08 782.72 7.49 o -4 2 0 1566.75 1528.83 15.19 o -3 2 0 630.87 611.55 5.67 o -2 2 0 312.47 328.73 3.13 o -1 2 0 1472.03 1447.49 11.67 o 0 2 0 1315.49 1292.81 13.49 o 1 2 0 937.30 921.05 9.01 o 2 2 0 3569.61 3562.36 32.43 o 3 2 0 7995.62 8156.71 82.60 o 4 2 0 7822.40 8011.12 72.70 o 5 2 0 1172.83 1173.89 11.33 o 6 2 0 156.84 169.82 2.59 o 7 2 0 41.89 43.43 1.67 o 8 2 0 42.16 41.47 1.70 o 9 2 0 21.23 20.20 1.50 o -8 3 0 40.17 42.30 2.22 o -7 3 0 7.85 7.82 1.28 o -6 3 0 848.33 860.01 9.77 o -5 3 0 35.14 33.38 1.21 o -4 3 0 20.78 16.67 0.71 o -3 3 0 37.24 30.40 0.87 o -2 3 0 251.20 227.52 2.22 o -1 3 0 2951.13 2944.12 29.91 o 1 3 0 121.14 105.80 1.35 o 2 3 0 684.09 676.70 6.88 o 3 3 0 1050.64 1007.79 10.13 o 4 3 0 315.15 313.87 3.34 o 5 3 0 52.15 50.74 1.41 o 6 3 0 169.64 169.42 2.62 o 7 3 0 315.49 318.40 4.12 o 8 3 0 457.43 467.98 5.26 o 9 3 0 154.52 137.46 3.22 o -7 4 0 13.99 9.68 1.29 o -6 4 0 16.04 17.63 1.24 o -5 4 0 25.34 21.72 0.95 o -4 4 0 679.70 672.02 6.19 o -3 4 0 452.83 425.95 4.28 o -2 4 0 1060.57 1098.75 9.48 o -1 4 0 2329.48 2302.59 22.47 o 0 4 0 6786.58 7036.08 82.41 o 1 4 0 2780.79 2760.87 24.07 o 2 4 0 146.16 165.07 2.20 o 3 4 0 222.80 221.81 2.67 o 4 4 0 2391.99 2414.72 22.43 o 5 4 0 387.04 408.47 4.12 o 6 4 0 456.49 463.42 4.93 o 7 4 0 291.16 311.45 3.90 o 8 4 0 427.27 434.39 5.05 o 9 4 0 258.02 237.28 4.08 o -7 5 0 6.74 3.77 1.46 o -6 5 0 223.90 231.65 3.69 o -5 5 0 145.75 148.05 3.74 o -4 5 0 60.69 60.92 1.64 o -3 5 0 99.77 100.93 1.79 o -2 5 0 352.83 347.81 4.31 o -1 5 0 668.00 727.10 9.38 o 0 5 0 79.50 99.78 2.37 o 1 5 0 345.82 335.98 3.52 o 2 5 0 2340.54 2383.51 22.00 o 3 5 0 2195.40 2237.75 21.95 o 4 5 0 2615.88 2628.34 23.29 o 5 5 0 730.75 752.35 7.29 o 6 5 0 342.74 337.30 4.12 o 7 5 0 32.31 35.96 1.53 o 8 5 0 122.50 119.46 2.84 o 9 5 0 6.57 7.24 1.58 o -6 6 0 325.11 319.16 4.30 o -5 6 0 254.12 252.02 3.26 o -4 6 0 23.10 22.57 1.04 o -3 6 0 3.76 3.12 1.07 o -2 6 0 64.69 66.90 2.25 o -1 6 0 104.79 102.41 2.48 o 0 6 0 484.27 452.10 6.36 o 1 6 0 295.81 311.06 3.38 o 2 6 0 944.88 944.89 9.15 o 3 6 0 3125.21 3104.10 28.66 o 4 6 0 1082.42 1099.25 20.58 o 5 6 0 131.21 125.62 2.35 o 6 6 0 1.04 0.85 0.88 o 7 6 0 53.81 57.50 2.26 o 8 6 0 133.85 131.11 3.12 o 9 6 0 151.64 143.69 3.74 o -5 7 0 4.31 3.03 1.47 o -4 7 0 48.34 46.54 2.37 o -3 7 0 2.78 2.67 1.32 o -2 7 0 645.45 651.99 9.05 o -1 7 0 546.19 591.85 8.28 o 0 7 0 539.99 560.05 7.83 o 1 7 0 178.49 179.49 2.24 o 2 7 0 199.40 195.07 2.57 o 3 7 0 110.09 115.75 2.02 o 4 7 0 518.03 509.66 5.29 o 5 7 0 154.16 142.09 2.40 o 6 7 0 441.76 431.67 5.86 o 7 7 0 805.85 834.19 10.69 o 8 7 0 430.40 430.33 6.34 o -4 8 0 56.60 57.89 4.43 o -3 8 0 63.18 53.50 2.53 o -2 8 0 383.93 364.05 6.07 o -1 8 0 563.05 572.66 8.34 o 0 8 0 17.82 18.61 1.60 o 1 8 0 44.38 37.89 2.21 o 2 8 0 128.84 121.78 2.07 o 3 8 0 5.97 4.96 0.87 o 4 8 0 417.03 420.90 5.11 o 5 8 0 366.33 375.69 5.72 o 6 8 0 224.16 232.58 3.76 o 7 8 0 158.12 164.83 3.46 o 8 8 0 15.91 13.96 1.90 o -2 9 0 0.12 -0.90 2.40 o -1 9 0 7.74 6.79 1.78 o 0 9 0 8.02 6.78 1.69 o 1 9 0 125.46 139.82 3.71 o 2 9 0 643.49 630.69 9.23 o 3 9 0 1181.39 1193.39 13.11 o 4 9 0 149.73 151.59 2.69 o 5 9 0 75.50 81.27 2.75 o 6 9 0 51.38 52.23 2.25 o 7 9 0 0.26 -0.62 2.48 o 0 10 0 105.26 92.81 3.86 o 1 10 0 100.26 98.90 3.86 o 2 10 0 124.51 124.64 4.03 o 3 10 0 148.30 147.46 2.97 o 4 10 0 9.70 9.06 1.24 o 5 10 0 9.29 5.56 1.56 o -4 -10 1 278.34 272.34 5.14 o -3 -10 1 135.10 146.22 2.97 o -2 -10 1 99.86 96.93 7.40 o -1 -10 1 12.12 9.08 2.59 o -6 -9 1 230.66 231.43 4.33 o -5 -9 1 4.31 6.94 1.51 o -4 -9 1 284.45 264.60 6.00 o -3 -9 1 153.57 148.75 3.04 o -2 -9 1 2.04 3.02 1.22 o -1 -9 1 96.67 99.30 3.46 o 0 -9 1 187.73 172.78 4.54 o 1 -9 1 110.65 112.45 3.78 o 2 -9 1 358.01 348.75 6.39 o -7 -8 1 195.16 187.90 3.98 o -6 -8 1 221.35 213.80 3.69 o -5 -8 1 201.26 207.26 4.25 o -4 -8 1 43.08 40.17 1.75 o -3 -8 1 301.61 296.92 4.12 o -2 -8 1 550.47 544.13 6.87 o -1 -8 1 241.87 248.18 3.78 o 0 -8 1 454.89 454.84 6.99 o 1 -8 1 376.07 372.32 6.10 o 2 -8 1 60.34 59.00 4.28 o 3 -8 1 17.55 12.73 1.63 o -8 -7 1 36.61 40.20 2.18 o -7 -7 1 2.81 2.15 1.49 o -6 -7 1 106.69 110.09 3.47 o -5 -7 1 20.06 26.07 1.45 o -4 -7 1 40.11 37.36 1.53 o -3 -7 1 376.28 380.40 4.34 o -2 -7 1 989.35 1010.15 9.88 o -1 -7 1 301.61 294.07 3.38 o 0 -7 1 193.49 209.42 3.99 o 1 -7 1 0.40 -0.18 1.20 o 2 -7 1 18.30 15.68 1.45 o 3 -7 1 217.04 217.96 4.25 o 4 -7 1 246.55 229.36 4.61 o 5 -7 1 175.55 177.89 3.65 o -9 -6 1 5.95 -0.19 2.15 o -8 -6 1 186.94 178.71 4.40 o -7 -6 1 233.03 227.33 4.79 o -6 -6 1 319.93 316.88 4.52 o -5 -6 1 85.80 102.53 2.21 o -4 -6 1 1854.81 1860.13 19.09 o -3 -6 1 438.91 473.71 5.06 o -2 -6 1 152.26 160.41 2.20 o -1 -6 1 163.86 193.41 2.40 o 0 -6 1 114.64 115.14 1.83 o 1 -6 1 1054.72 1068.36 13.62 o 2 -6 1 1086.14 1106.41 17.13 o 3 -6 1 242.39 241.06 3.26 o 4 -6 1 371.52 383.85 4.32 o 5 -6 1 222.44 214.70 3.02 o 6 -6 1 6.98 5.69 1.46 o -9 -5 1 21.19 17.98 2.47 o -8 -5 1 246.33 251.64 4.34 o -7 -5 1 316.39 322.85 5.04 o -6 -5 1 191.66 187.10 4.91 o -5 -5 1 25.55 18.51 1.21 o -4 -5 1 16.17 18.58 1.14 o -3 -5 1 204.37 191.61 2.73 o -2 -5 1 1791.25 1809.99 16.88 o -1 -5 1 4.29 7.81 0.58 o 0 -5 1 1394.01 1403.59 14.80 o 1 -5 1 1758.33 1853.77 17.25 o 2 -5 1 1377.64 1371.43 12.32 o 3 -5 1 44.88 48.39 1.21 o 4 -5 1 52.60 48.47 1.20 o 5 -5 1 71.64 73.47 1.62 o 6 -5 1 125.15 113.80 2.64 o 7 -5 1 112.36 109.94 3.50 o -9 -4 1 132.61 116.11 3.29 o -8 -4 1 308.90 308.81 4.37 o -7 -4 1 28.96 32.13 1.80 o -6 -4 1 4.67 4.79 0.92 o -5 -4 1 108.26 123.10 2.13 o -4 -4 1 3.70 7.40 0.63 o -3 -4 1 754.22 756.39 8.35 o -2 -4 1 3343.40 3301.00 30.23 o -1 -4 1 1571.63 1576.40 13.97 o 0 -4 1 1810.22 1844.86 16.25 o 1 -4 1 103.15 107.70 1.35 o 2 -4 1 37.22 40.03 0.91 o 3 -4 1 40.56 35.41 0.99 o 4 -4 1 913.01 917.40 14.72 o 5 -4 1 877.52 908.78 9.06 o 6 -4 1 406.44 412.07 5.69 o 7 -4 1 45.32 44.93 1.90 o -9 -3 1 21.20 21.85 1.69 o -8 -3 1 125.98 118.40 2.76 o -7 -3 1 51.62 49.80 1.77 o -6 -3 1 605.91 608.41 6.49 o -5 -3 1 308.08 301.52 3.58 o -4 -3 1 1869.19 1875.85 17.53 o -3 -3 1 412.84 409.88 4.23 o -2 -3 1 18.27 12.36 0.59 o -1 -3 1 398.78 426.10 4.41 o 0 -3 1 30.19 21.09 0.60 o 1 -3 1 1659.69 1741.38 14.66 o 2 -3 1 2507.53 2484.38 20.83 o 3 -3 1 1443.74 1422.39 11.74 o 4 -3 1 1111.47 1161.30 9.79 o 5 -3 1 650.41 650.52 6.14 o 6 -3 1 213.06 203.63 4.78 o 7 -3 1 6.00 6.75 1.32 o 8 -3 1 7.48 6.33 1.44 o -9 -2 1 41.15 33.90 2.07 o -8 -2 1 1266.46 1289.35 12.97 o -7 -2 1 141.10 141.60 2.61 o -6 -2 1 276.46 262.94 3.41 o -5 -2 1 211.86 197.18 2.63 o -4 -2 1 1107.45 1150.34 10.45 o -3 -2 1 77.00 65.43 1.12 o -2 -2 1 917.58 871.86 9.22 o 0 -2 1 4758.58 4897.30 176.89 o 1 -2 1 2753.69 2698.01 24.61 o 2 -2 1 4080.92 4037.73 33.55 o 3 -2 1 624.51 603.64 5.24 o 4 -2 1 925.73 952.54 8.81 o 5 -2 1 186.40 173.46 2.58 o 6 -2 1 414.75 406.96 4.98 o 7 -2 1 160.50 156.26 3.23 o 8 -2 1 187.63 189.17 3.56 o -9 -1 1 165.75 154.81 3.22 o -8 -1 1 364.44 377.77 4.46 o -7 -1 1 112.82 116.06 2.37 o -6 -1 1 91.15 87.50 1.89 o -5 -1 1 1.19 -0.60 0.60 o -4 -1 1 39.23 33.70 1.02 o -3 -1 1 2103.13 2139.86 18.78 o -1 -1 1 2189.77 2028.66 22.06 o 0 -1 1 2447.52 2359.93 40.43 o 1 -1 1 2395.45 2295.28 28.60 o 2 -1 1 146.74 158.65 1.65 o 3 -1 1 81.25 82.00 1.51 o 4 -1 1 1587.44 1622.63 14.49 o 5 -1 1 473.58 472.28 5.34 o 6 -1 1 918.46 912.13 14.01 o 7 -1 1 597.13 609.49 7.46 o 8 -1 1 179.76 170.22 3.51 o 9 -1 1 176.50 172.42 3.79 o 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414.90 432.18 5.55 o -7 2 1 119.72 117.26 2.49 o -6 2 1 34.55 34.56 1.21 o -5 2 1 857.85 849.81 8.06 o -4 2 1 182.61 160.53 2.13 o -3 2 1 83.33 84.10 1.41 o -2 2 1 457.35 474.55 4.22 o -1 2 1 634.88 673.66 5.56 o 0 2 1 682.96 713.60 7.37 o 1 2 1 1225.10 1268.49 11.65 o 2 2 1 2526.32 2526.34 21.98 o 3 2 1 1133.81 1105.26 10.39 o 4 2 1 56.18 63.49 1.27 o 5 2 1 37.13 31.36 0.94 o 6 2 1 1499.33 1548.52 14.87 o 7 2 1 1104.26 1115.55 11.17 o 8 2 1 472.20 465.23 5.32 o 9 2 1 519.50 520.88 6.05 o -8 3 1 6.15 7.21 2.51 o -7 3 1 30.95 32.17 2.28 o -6 3 1 95.85 94.35 2.12 o -5 3 1 330.87 318.36 3.59 o -4 3 1 1000.48 1013.72 9.36 o -3 3 1 605.05 569.71 5.17 o -2 3 1 848.74 822.18 7.50 o -1 3 1 2868.90 2832.58 27.52 o 0 3 1 827.62 853.17 9.02 o 1 3 1 921.97 964.74 8.59 o 2 3 1 742.32 795.00 7.56 o 3 3 1 292.89 289.07 2.98 o 4 3 1 1746.30 1737.14 16.85 o 5 3 1 727.18 757.48 7.56 o 6 3 1 1470.81 1472.21 13.47 o 7 3 1 1697.72 1731.27 16.70 o 8 3 1 32.44 30.89 1.56 o 9 3 1 17.47 15.25 1.48 o 10 3 1 13.55 9.62 4.51 o -7 4 1 6.61 5.08 1.34 o -6 4 1 16.93 21.71 1.32 o -5 4 1 300.59 317.93 3.98 o -4 4 1 401.11 416.87 4.51 o -3 4 1 548.87 556.90 5.65 o -2 4 1 8.07 1.91 0.37 o -1 4 1 208.23 214.85 2.85 o 0 4 1 1117.66 1086.72 11.52 o 1 4 1 794.06 832.71 7.54 o 2 4 1 72.31 67.61 1.20 o 3 4 1 2953.98 2842.03 24.92 o 4 4 1 1512.39 1559.89 14.72 o 5 4 1 28.89 17.81 0.90 o 6 4 1 32.65 36.42 1.28 o 7 4 1 3.72 3.36 0.94 o 8 4 1 0.32 -1.13 1.19 o 9 4 1 177.27 169.10 3.53 o -7 5 1 83.86 82.03 2.65 o -6 5 1 305.02 313.42 4.06 o -5 5 1 381.18 369.92 4.93 o -4 5 1 139.00 128.17 1.98 o -3 5 1 37.36 27.38 0.88 o -2 5 1 11.30 5.75 0.83 o -1 5 1 64.99 52.95 1.58 o 0 5 1 2046.14 2087.28 23.22 o 1 5 1 1649.76 1701.15 14.44 o 2 5 1 174.94 127.37 1.80 o 3 5 1 1377.50 1396.38 13.22 o 4 5 1 124.36 104.04 1.75 o 5 5 1 17.54 14.90 0.89 o 6 5 1 252.04 254.33 3.36 o 7 5 1 678.11 640.15 6.63 o 8 5 1 530.03 515.89 5.75 o 9 5 1 249.66 245.73 4.19 o -6 6 1 17.95 16.11 1.31 o -5 6 1 39.87 34.66 1.47 o -4 6 1 83.34 87.86 1.60 o -3 6 1 141.08 149.86 2.99 o -2 6 1 119.78 123.79 2.59 o -1 6 1 249.65 247.26 3.75 o 0 6 1 130.59 120.89 2.40 o 1 6 1 69.77 61.75 1.09 o 2 6 1 429.53 460.61 5.08 o 3 6 1 65.96 62.73 1.68 o 4 6 1 463.03 491.65 5.61 o 5 6 1 870.25 902.92 9.11 o 6 6 1 814.64 801.79 9.32 o 7 6 1 644.11 645.36 7.42 o 8 6 1 77.94 71.33 2.30 o 9 6 1 145.79 130.17 3.55 o -5 7 1 338.22 338.30 4.52 o -4 7 1 113.41 113.25 3.37 o -3 7 1 531.05 538.80 7.82 o -2 7 1 382.92 357.37 5.62 o -1 7 1 81.33 86.10 2.55 o 0 7 1 7.07 4.71 1.12 o 1 7 1 2.97 6.17 1.23 o 2 7 1 6.15 5.39 0.65 o 3 7 1 949.37 971.08 9.56 o 4 7 1 255.58 261.23 3.62 o 5 7 1 133.46 129.66 2.59 o 6 7 1 142.14 150.64 2.95 o 7 7 1 349.08 338.24 4.63 o 8 7 1 0.42 0.57 1.30 o 9 7 1 55.13 56.93 5.77 o -4 8 1 3.44 0.40 1.90 o -3 8 1 20.26 16.16 1.85 o -2 8 1 63.51 50.74 2.56 o -1 8 1 1.26 2.10 1.37 o 0 8 1 351.51 344.08 6.09 o 1 8 1 676.83 718.03 9.78 o 2 8 1 149.80 150.83 2.20 o 3 8 1 144.82 153.33 2.48 o 4 8 1 79.52 77.62 2.01 o 5 8 1 21.94 18.17 1.30 o 6 8 1 100.72 103.85 3.02 o 7 8 1 281.89 268.64 4.12 o 8 8 1 109.86 108.84 3.73 o -2 9 1 89.57 87.63 4.21 o -1 9 1 226.28 224.44 5.05 o 0 9 1 82.32 78.83 3.09 o 1 9 1 227.90 208.05 4.33 o 2 9 1 160.83 156.16 2.88 o 3 9 1 70.82 64.22 2.02 o 4 9 1 94.07 93.36 2.27 o 5 9 1 189.75 182.92 2.93 o 6 9 1 59.31 63.82 2.63 o 7 9 1 128.62 131.03 3.73 o 0 10 1 7.79 7.02 2.03 o 1 10 1 1.20 -0.80 1.85 o 2 10 1 31.40 31.66 2.22 o 3 10 1 102.10 106.97 2.34 o 4 10 1 110.17 110.14 2.59 o 5 10 1 384.96 393.92 5.02 o -6 -9 2 3.61 3.44 5.54 o -5 -9 2 145.59 154.06 3.57 o -4 -9 2 101.85 105.96 2.96 o -3 -9 2 138.30 156.06 3.20 o -2 -9 2 355.36 349.44 4.50 o -1 -9 2 263.30 226.48 6.19 o 0 -9 2 127.38 128.94 4.38 o 1 -9 2 24.83 21.03 2.30 o -7 -8 2 68.13 63.19 3.62 o -6 -8 2 204.67 195.96 3.84 o -5 -8 2 5.14 4.29 1.73 o -4 -8 2 423.04 420.69 5.44 o -3 -8 2 744.64 768.46 9.58 o -2 -8 2 237.55 237.57 3.84 o -1 -8 2 85.40 78.01 1.84 o 0 -8 2 105.19 91.12 3.10 o 1 -8 2 9.29 6.55 1.54 o 2 -8 2 162.14 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