#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:20:17 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213101 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242800.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_2242800 _cell_angle_alpha 90.000 _cell_angle_beta 114.692 _cell_angle_gamma 90.000 _cell_length_a 25.9130 _cell_length_b 5.9021 _cell_length_c 19.0842 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file vm22151sup2.hkl _cod_data_source_block 1 _shelx_title ' vv347_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 409.06 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 4 0 0 3959.68 3720.03 141.19 o 6 0 0 75592.36 69017.98 5093.74 o 8 0 0 3322.21 3228.22 147.14 o 10 0 0 12041.87 12591.53 471.56 o 12 0 0 75.70 193.97 25.79 o 14 0 0 4533.60 5059.56 241.81 o 18 0 0 3261.49 3843.06 186.34 o 20 0 0 4190.53 4298.04 226.97 o 22 0 0 499.51 591.55 78.45 o 24 0 0 291.52 397.28 134.97 o 26 0 0 476.45 462.18 115.34 o 28 0 0 85.12 307.40 61.89 o 1 1 0 1275.13 953.39 43.39 o 3 1 0 15380.69 13014.64 364.16 o 5 1 0 10132.94 9138.59 241.06 o 7 1 0 5665.82 5432.20 147.13 o 9 1 0 69.25 62.72 13.04 o 11 1 0 4027.06 3959.52 111.73 o 13 1 0 601.89 655.37 33.60 o 15 1 0 2353.45 2391.13 74.51 o 17 1 0 45.84 44.22 17.30 o 19 1 0 12.11 -6.42 19.39 o 21 1 0 2.86 -11.18 19.77 o 23 1 0 648.10 616.63 42.63 o 25 1 0 288.89 294.88 53.30 o 27 1 0 0.08 41.49 28.74 o 0 2 0 1222.44 1148.18 58.82 o 2 2 0 1988.28 1923.33 71.64 o 4 2 0 7885.67 7990.65 268.52 o 6 2 0 499.87 561.70 23.24 o 8 2 0 1372.83 1386.66 51.14 o 10 2 0 2773.08 2825.59 82.47 o 12 2 0 2720.31 2607.43 80.32 o 14 2 0 885.16 879.26 37.31 o 16 2 0 1350.41 1379.41 51.31 o 18 2 0 427.51 464.02 31.86 o 20 2 0 2073.57 2053.23 68.79 o 22 2 0 158.34 156.39 25.29 o 24 2 0 0.56 8.66 23.38 o 26 2 0 58.04 1.92 31.97 o 1 3 0 687.37 711.34 28.32 o 3 3 0 0.05 -14.17 18.16 o 5 3 0 5962.93 6190.49 194.91 o 7 3 0 109.03 96.22 14.18 o 9 3 0 1121.35 1302.09 51.16 o 11 3 0 294.44 324.61 19.59 o 13 3 0 188.98 155.57 15.94 o 15 3 0 814.25 875.24 37.27 o 17 3 0 2621.81 2705.96 86.05 o 19 3 0 1909.69 1885.55 63.57 o 21 3 0 27.94 95.87 23.29 o 23 3 0 388.45 401.02 41.69 o 25 3 0 5.08 12.98 24.64 o 0 4 0 626.91 612.66 33.88 o 2 4 0 1489.14 1439.64 56.12 o 4 4 0 1418.87 1444.82 65.47 o 6 4 0 1538.97 1417.56 65.06 o 8 4 0 186.77 259.81 24.84 o 10 4 0 392.62 351.78 31.63 o 12 4 0 54.03 73.65 19.44 o 14 4 0 59.28 66.68 13.60 o 16 4 0 410.91 371.58 24.77 o 18 4 0 1.57 -7.68 17.16 o 20 4 0 199.85 147.08 35.52 o 22 4 0 254.18 246.92 33.16 o 1 5 0 1125.87 1140.40 50.13 o 3 5 0 824.14 788.56 42.37 o 5 5 0 675.32 704.09 42.32 o 7 5 0 96.86 80.15 21.62 o 9 5 0 728.40 751.64 63.37 o 11 5 0 155.76 139.98 26.19 o 13 5 0 169.13 188.00 29.09 o 15 5 0 63.98 85.38 26.97 o 17 5 0 57.34 31.94 30.39 o 19 5 0 3.47 -1.11 51.69 o 0 6 0 180.83 173.43 95.01 o 2 6 0 246.77 230.75 35.48 o 4 6 0 31.43 58.78 29.89 o 6 6 0 6.50 33.53 20.62 o 8 6 0 0.88 6.99 20.56 o 10 6 0 76.11 148.05 40.64 o 12 6 0 410.51 369.41 42.22 o 14 6 0 753.74 723.04 60.97 o 1 7 0 0.88 85.64 79.17 o 3 7 0 0.31 146.41 125.92 o -27 1 1 39.26 55.30 25.92 o -25 1 1 0.47 4.28 20.90 o -23 1 1 49.25 53.09 22.02 o -21 1 1 3.26 8.93 19.94 o -19 1 1 35.53 13.76 18.35 o -17 1 1 1067.63 1016.05 42.43 o -15 1 1 2998.08 3072.46 91.14 o -13 1 1 88.17 104.46 15.82 o -11 1 1 3737.02 3615.60 102.74 o -9 1 1 11970.43 11651.20 308.38 o -7 1 1 2129.17 2147.80 57.67 o -5 1 1 188.82 250.73 12.16 o -3 1 1 3397.66 2940.99 79.06 o -1 1 1 0.80 -1.10 4.17 o 1 1 1 22013.02 18920.39 570.13 o 3 1 1 13922.20 12379.05 346.08 o 5 1 1 332.80 291.83 15.11 o 7 1 1 5885.47 5437.36 156.89 o 9 1 1 5753.21 5767.86 157.20 o 11 1 1 689.83 711.24 32.68 o 13 1 1 4.41 25.02 16.63 o 15 1 1 57.19 65.66 16.39 o 17 1 1 503.62 509.58 33.13 o 19 1 1 102.30 115.89 22.40 o 21 1 1 609.20 573.64 38.36 o 23 1 1 24.80 -19.74 23.79 o 25 1 1 0.20 -32.43 32.43 o 27 1 1 68.83 76.92 34.62 o -26 2 1 85.09 96.78 30.53 o -24 2 1 82.18 66.12 26.67 o -22 2 1 171.19 176.35 25.16 o -20 2 1 54.71 54.51 20.47 o -18 2 1 174.69 190.88 22.65 o -16 2 1 219.32 254.87 23.23 o -14 2 1 1.74 14.11 12.57 o -12 2 1 218.52 234.34 21.02 o -10 2 1 3393.70 3412.48 91.60 o -8 2 1 64.00 60.94 12.41 o -6 2 1 707.79 734.79 26.56 o -4 2 1 772.09 640.53 32.68 o -2 2 1 4451.13 3842.71 133.75 o 0 2 1 8650.85 7873.06 241.91 o 2 2 1 2682.65 2464.40 79.21 o 4 2 1 10725.82 10464.59 295.33 o 6 2 1 5138.38 4950.77 144.27 o 8 2 1 2048.43 1987.91 60.95 o 10 2 1 4226.77 4014.25 114.36 o 12 2 1 697.34 669.98 31.27 o 14 2 1 1194.71 1190.22 45.59 o 16 2 1 135.48 123.79 20.26 o 18 2 1 1389.08 1353.57 54.34 o 20 2 1 281.48 251.22 27.56 o 22 2 1 196.95 187.75 34.22 o 24 2 1 49.66 3.87 24.69 o 26 2 1 32.68 39.97 28.49 o -25 3 1 89.91 68.74 34.16 o -23 3 1 173.98 198.93 28.31 o -21 3 1 264.93 256.65 29.44 o -19 3 1 867.09 854.21 39.87 o -17 3 1 829.33 845.73 38.98 o -15 3 1 2384.58 2340.30 82.63 o -13 3 1 47.66 37.97 12.58 o -11 3 1 26.87 39.72 11.08 o -9 3 1 112.12 117.65 10.93 o -7 3 1 2493.82 2424.95 83.92 o -5 3 1 945.80 1018.55 49.16 o -3 3 1 0.10 -12.07 12.07 o -1 3 1 658.28 689.82 29.51 o 1 3 1 362.41 336.22 21.54 o 3 3 1 1899.48 1737.02 57.44 o 5 3 1 3067.73 3159.83 96.83 o 7 3 1 1299.14 1353.35 41.42 o 9 3 1 455.19 439.35 22.52 o 11 3 1 31.78 35.88 11.14 o 13 3 1 19.84 18.60 14.70 o 15 3 1 2995.96 2915.30 84.54 o 17 3 1 524.18 564.35 34.38 o 19 3 1 1202.33 1213.73 50.41 o 21 3 1 61.29 106.90 26.42 o 23 3 1 0.21 13.75 29.00 o 25 3 1 27.27 25.73 28.94 o -22 4 1 0.16 29.34 24.06 o -20 4 1 59.10 65.92 21.52 o -18 4 1 947.99 843.18 44.28 o -16 4 1 311.62 284.19 24.45 o -14 4 1 359.37 321.89 30.91 o -12 4 1 2164.51 2181.14 112.99 o -10 4 1 434.80 438.61 33.68 o -8 4 1 89.17 66.64 18.22 o -6 4 1 591.66 594.78 35.75 o -4 4 1 360.52 394.48 27.35 o -2 4 1 62.88 82.71 14.76 o 0 4 1 1674.63 1519.61 51.48 o 2 4 1 309.20 335.09 29.37 o 4 4 1 2957.74 2857.71 148.00 o 6 4 1 6.47 -1.85 12.13 o 8 4 1 1785.86 1757.87 62.24 o 10 4 1 3694.11 3593.49 122.96 o 12 4 1 865.87 789.68 33.24 o 14 4 1 0.22 -3.22 13.14 o 16 4 1 496.45 479.45 40.17 o 18 4 1 16.82 45.89 19.80 o 20 4 1 85.68 77.40 23.34 o 22 4 1 120.19 75.85 33.43 o -19 5 1 672.84 651.32 90.27 o -17 5 1 59.94 44.92 34.05 o -15 5 1 805.71 818.16 52.67 o -13 5 1 2873.31 2806.88 117.97 o -11 5 1 41.44 65.14 24.95 o -9 5 1 1285.87 1211.73 80.48 o -7 5 1 1433.82 1314.03 61.10 o -5 5 1 30.68 12.67 16.43 o -3 5 1 519.99 610.58 36.89 o -1 5 1 3937.09 3836.09 129.94 o 1 5 1 1106.66 1242.06 53.57 o 3 5 1 998.05 948.70 49.33 o 5 5 1 1184.03 1207.13 67.49 o 7 5 1 1242.48 1248.07 66.57 o 9 5 1 180.85 156.67 40.05 o 11 5 1 367.20 405.02 41.04 o 13 5 1 118.56 101.01 22.61 o 15 5 1 273.54 313.19 34.05 o 17 5 1 0.45 3.59 51.32 o 19 5 1 415.37 436.39 51.33 o -14 6 1 0.00 15.70 24.74 o -12 6 1 64.10 51.30 27.79 o -10 6 1 167.29 123.21 37.05 o -8 6 1 49.38 69.83 34.17 o -6 6 1 88.07 93.86 24.39 o -4 6 1 288.51 329.51 58.59 o -2 6 1 942.23 948.71 77.42 o 0 6 1 1118.01 1474.56 99.26 o 2 6 1 3.03 62.82 25.59 o 4 6 1 475.11 423.72 54.72 o 6 6 1 20.03 32.06 22.81 o 8 6 1 378.59 361.59 40.34 o 10 6 1 119.37 99.24 27.97 o 12 6 1 62.94 98.78 29.28 o 14 6 1 0.60 25.19 61.60 o -5 7 1 3.33 -12.35 17.46 o -3 7 1 1.69 107.07 88.97 o -1 7 1 6.71 128.37 59.40 o 1 7 1 0.38 159.28 76.91 o 3 7 1 20.40 140.73 79.02 o -28 0 2 22.10 61.39 35.39 o -26 0 2 698.42 688.23 66.31 o -24 0 2 24.11 -16.60 28.15 o -22 0 2 64.45 75.42 32.98 o -20 0 2 354.42 298.08 34.13 o -18 0 2 2.04 -6.40 22.26 o -16 0 2 651.50 694.61 48.61 o -14 0 2 8567.87 8891.78 340.95 o -12 0 2 1808.93 1771.38 80.64 o -10 0 2 900.28 854.50 40.59 o -8 0 2 36367.54 35729.67 1180.50 o -6 0 2 2497.63 2586.63 90.51 o -4 0 2 243.35 213.40 14.77 o 2 0 2 114.29 173.85 16.25 o 4 0 2 85.83 120.03 19.81 o 6 0 2 8.95 3.63 13.17 o 8 0 2 6712.13 6840.29 260.51 o 10 0 2 1466.90 1666.79 77.76 o 12 0 2 1896.99 1994.52 90.43 o 14 0 2 3519.06 3604.15 198.27 o 16 0 2 117.41 118.95 28.72 o 18 0 2 82.23 93.93 31.79 o 20 0 2 1733.07 1589.34 122.28 o 22 0 2 83.89 82.02 36.58 o 24 0 2 8.20 34.93 37.26 o 26 0 2 389.61 533.85 114.61 o -29 1 2 0.85 12.00 33.80 o -27 1 2 48.68 81.29 27.96 o -25 1 2 11.50 10.91 21.06 o -23 1 2 91.35 64.23 21.06 o -21 1 2 178.60 192.72 24.17 o -19 1 2 278.13 305.08 24.32 o -17 1 2 14.64 -0.17 13.35 o -15 1 2 1225.65 1136.31 42.16 o -13 1 2 2941.89 2948.81 81.57 o -11 1 2 1068.46 969.35 34.91 o -9 1 2 10306.43 10254.88 256.15 o -7 1 2 7284.25 7102.09 169.00 o -5 1 2 10801.36 10164.74 252.18 o -3 1 2 37594.01 33432.69 1007.09 o -1 1 2 590.66 514.13 17.61 o 1 1 2 4695.33 4205.70 122.61 o 3 1 2 16147.58 15000.10 419.37 o 5 1 2 11.31 33.95 9.28 o 7 1 2 7114.23 7040.41 202.16 o 9 1 2 368.33 415.94 24.24 o 11 1 2 800.23 978.68 38.71 o 13 1 2 3300.93 3399.49 106.05 o 15 1 2 986.80 1054.89 43.57 o 17 1 2 118.48 132.97 22.44 o 19 1 2 494.24 505.02 37.14 o 21 1 2 121.19 94.45 24.74 o 23 1 2 302.54 324.31 35.61 o 25 1 2 2.67 26.08 32.41 o -28 2 2 569.57 518.67 50.59 o -26 2 2 280.06 258.99 31.36 o -24 2 2 15.21 3.55 21.32 o -22 2 2 66.01 76.18 19.66 o -20 2 2 344.21 367.01 27.81 o -18 2 2 1753.86 1739.57 62.12 o -16 2 2 141.73 145.68 18.03 o -14 2 2 4.51 -3.01 11.71 o -12 2 2 3365.05 3360.61 101.69 o -10 2 2 1828.86 1825.01 53.46 o -8 2 2 483.65 560.88 23.90 o -6 2 2 1777.86 1684.33 53.94 o -4 2 2 5019.15 4595.84 133.48 o -2 2 2 103.10 130.92 12.64 o 0 2 2 1944.50 1767.95 53.99 o 2 2 2 1094.75 1062.44 34.19 o 4 2 2 413.52 413.02 22.44 o 6 2 2 288.25 323.03 21.48 o 8 2 2 123.92 145.41 15.55 o 10 2 2 1320.19 1269.17 45.05 o 12 2 2 29.83 20.38 13.59 o 14 2 2 866.80 878.69 39.25 o 16 2 2 2383.90 2381.01 77.98 o 18 2 2 159.29 139.66 25.77 o 20 2 2 41.76 34.38 21.77 o 22 2 2 22.60 3.63 26.24 o 24 2 2 43.80 18.45 33.75 o -25 3 2 129.51 121.89 27.41 o -23 3 2 86.89 96.16 24.35 o -21 3 2 1442.10 1487.79 56.78 o -19 3 2 367.25 367.41 25.44 o -17 3 2 89.47 73.34 15.90 o -15 3 2 746.44 726.54 31.36 o -13 3 2 106.06 117.55 13.76 o -11 3 2 260.02 258.25 19.38 o -9 3 2 9.12 0.34 9.02 o -7 3 2 3518.36 3515.01 116.99 o -5 3 2 2196.00 2174.86 76.63 o -3 3 2 1866.68 2045.42 65.47 o -1 3 2 1829.46 1899.59 74.70 o 1 3 2 232.70 287.46 17.51 o 3 3 2 239.84 270.49 18.81 o 5 3 2 288.77 366.65 22.99 o 7 3 2 299.24 275.22 18.67 o 9 3 2 2310.07 2141.04 70.39 o 11 3 2 190.59 207.99 18.95 o 13 3 2 2573.00 2511.16 106.95 o 15 3 2 2663.89 2617.34 83.85 o 17 3 2 1657.61 1642.37 61.80 o 19 3 2 64.47 60.91 24.97 o 21 3 2 70.87 120.60 29.22 o 23 3 2 390.48 338.65 45.30 o -24 4 2 23.44 26.62 45.90 o -22 4 2 52.02 4.40 25.07 o -20 4 2 15.87 61.91 21.04 o -18 4 2 835.25 779.56 37.04 o -16 4 2 84.14 82.57 15.73 o -14 4 2 50.69 70.14 17.53 o -12 4 2 173.95 183.35 29.12 o -10 4 2 110.33 125.26 23.52 o -8 4 2 93.68 57.81 18.47 o -6 4 2 749.10 713.18 38.02 o -4 4 2 156.31 184.28 19.89 o -2 4 2 488.83 465.89 23.94 o 0 4 2 1229.91 1173.38 42.66 o 2 4 2 157.22 194.04 18.70 o 4 4 2 8.02 5.75 10.18 o 6 4 2 48.04 76.32 14.28 o 8 4 2 117.99 124.96 18.36 o 10 4 2 6.63 6.75 16.07 o 12 4 2 60.47 46.54 13.40 o 14 4 2 323.14 362.24 23.17 o 16 4 2 344.40 334.86 30.45 o 18 4 2 90.00 107.62 21.99 o 20 4 2 10.26 5.59 29.45 o 22 4 2 105.16 103.17 54.02 o -21 5 2 297.29 242.20 41.11 o -19 5 2 311.87 295.38 51.63 o -17 5 2 313.32 319.40 48.86 o -15 5 2 4.43 1.57 22.79 o -13 5 2 287.07 286.76 38.18 o -11 5 2 0.35 18.37 21.59 o -9 5 2 39.02 31.70 21.29 o -7 5 2 88.68 63.05 20.15 o -5 5 2 403.54 452.48 33.68 o -3 5 2 472.21 482.37 35.22 o -1 5 2 40.49 25.91 13.47 o 1 5 2 2.78 -9.46 18.57 o 3 5 2 372.90 484.08 39.87 o 5 5 2 1088.26 1140.10 61.51 o 7 5 2 3.61 -0.36 21.74 o 9 5 2 135.32 178.78 23.00 o 11 5 2 1576.66 1498.96 72.11 o 13 5 2 482.99 404.18 35.24 o 15 5 2 251.10 257.71 29.81 o 17 5 2 194.74 180.19 32.62 o -16 6 2 694.93 641.76 134.17 o -14 6 2 226.19 162.70 32.78 o -12 6 2 40.88 -8.42 24.60 o -10 6 2 95.23 125.59 71.52 o -8 6 2 67.41 87.43 28.78 o -6 6 2 203.69 249.71 49.25 o -4 6 2 168.46 249.37 46.42 o -2 6 2 332.45 495.75 61.92 o 0 6 2 2412.04 2855.56 253.56 o 2 6 2 487.22 678.03 74.30 o 4 6 2 32.90 59.66 18.78 o 6 6 2 827.81 829.53 60.35 o 8 6 2 671.55 641.37 65.82 o 10 6 2 331.49 334.35 39.58 o 12 6 2 98.67 145.60 29.04 o -5 7 2 80.92 74.39 38.98 o -3 7 2 0.25 78.42 84.45 o -1 7 2 287.52 233.75 190.01 o 1 7 2 63.13 129.24 70.66 o 3 7 2 340.42 361.17 37.15 o -29 1 3 1.60 23.64 25.69 o -27 1 3 551.78 553.92 44.92 o -25 1 3 47.43 58.67 22.92 o -23 1 3 531.86 592.51 35.29 o -21 1 3 82.50 87.84 19.14 o -19 1 3 122.31 111.49 18.40 o -17 1 3 347.12 366.96 22.21 o -15 1 3 1228.27 1252.82 40.90 o -13 1 3 1113.74 1043.34 35.80 o -11 1 3 1072.00 1192.00 37.40 o -9 1 3 2053.42 2055.11 54.42 o -7 1 3 35205.08 35467.65 989.30 o -5 1 3 1043.63 901.01 28.66 o -3 1 3 6691.83 6003.70 159.01 o -1 1 3 7272.09 6761.39 226.86 o 1 1 3 973.50 997.44 32.97 o 3 1 3 240.65 236.63 13.51 o 5 1 3 2591.47 2635.30 80.07 o 7 1 3 526.53 567.76 27.76 o 9 1 3 680.44 787.22 34.45 o 11 1 3 416.10 441.57 30.66 o 13 1 3 427.79 458.47 27.56 o 15 1 3 748.78 751.48 37.80 o 17 1 3 398.18 345.59 28.73 o 19 1 3 0.11 -19.58 19.58 o 21 1 3 266.66 304.04 34.86 o 23 1 3 89.57 132.31 35.40 o 25 1 3 3.50 -21.69 26.84 o -28 2 3 1.76 -6.06 27.97 o -26 2 3 32.38 15.40 26.42 o -24 2 3 2212.42 2250.34 91.95 o -22 2 3 569.51 604.45 33.65 o -20 2 3 3048.81 3045.10 90.05 o -18 2 3 1441.16 1383.42 48.48 o -16 2 3 2159.48 2142.11 64.33 o -14 2 3 7437.66 7524.27 182.81 o -12 2 3 43.92 25.39 11.21 o -10 2 3 1342.13 1349.78 44.95 o -8 2 3 1.67 9.63 10.23 o -6 2 3 274.32 311.53 16.57 o -4 2 3 979.91 908.77 32.25 o -2 2 3 10122.74 9779.67 276.73 o 0 2 3 4562.96 4588.92 123.97 o 2 2 3 72.75 85.75 11.40 o 4 2 3 4023.17 3949.35 117.08 o 6 2 3 1091.01 1214.50 41.71 o 8 2 3 1475.22 1410.63 51.50 o 10 2 3 552.63 558.71 28.05 o 12 2 3 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