#------------------------------------------------------------------------------ #$Date: 2021-01-27 08:24:03 +0200 (Wed, 27 Jan 2021) $ #$Revision: 261262 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/37/2243735.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_2243735 _cell_angle_alpha 66.724 _cell_angle_beta 77.693 _cell_angle_gamma 63.613 _cell_length_a 10.1489 _cell_length_b 11.1827 _cell_length_c 11.6411 _exptl_crystal_F_000 468.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file vm2244Isup2.hkl _cod_data_source_block I _shelx_title ' YoneLab_131111_2_' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.45 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 1 0 0 225.41 218.16 2.48 o 2 0 0 1659.87 1568.55 30.60 o 3 0 0 95.55 105.18 0.89 o 4 0 0 9.94 14.61 0.16 o 5 0 0 882.97 940.21 11.01 o 6 0 0 53.57 53.05 1.24 o 7 0 0 18.13 21.75 0.45 o 8 0 0 26.63 26.41 0.81 o 9 0 0 92.30 96.61 3.47 o 10 0 0 7.13 6.68 0.23 o -10 1 0 16.94 14.75 0.34 o -9 1 0 5.65 6.02 0.36 o -8 1 0 181.15 179.18 9.44 o -7 1 0 35.87 33.86 1.34 o -6 1 0 203.41 215.88 6.49 o -5 1 0 532.88 542.60 10.97 o -4 1 0 27.71 38.65 0.41 o -3 1 0 1217.84 1176.77 14.90 o -2 1 0 3613.67 3618.90 66.03 o -1 1 0 1553.09 1489.47 30.51 o 0 1 0 1429.89 1436.87 24.47 o 1 1 0 4219.65 4912.73 73.85 o 2 1 0 918.73 911.99 10.74 o 3 1 0 7748.39 7944.26 179.17 o 4 1 0 3236.79 3242.67 54.70 o 5 1 0 587.63 626.57 4.73 o 6 1 0 292.39 300.38 2.28 o 7 1 0 123.14 108.41 2.45 o 8 1 0 642.72 604.10 23.08 o 9 1 0 13.61 10.49 0.29 o 10 1 0 1.71 1.91 0.15 o -10 2 0 54.36 61.26 1.28 o -9 2 0 4.61 4.51 0.49 o -8 2 0 149.77 157.12 7.10 o -7 2 0 243.41 241.96 6.21 o -6 2 0 317.90 332.87 11.37 o -5 2 0 29.16 30.27 0.64 o -4 2 0 379.40 439.30 6.36 o -3 2 0 377.66 384.81 5.89 o -2 2 0 600.22 568.75 7.40 o -1 2 0 959.16 939.98 18.77 o 0 2 0 5289.06 5534.58 137.59 o 1 2 0 5027.95 5596.35 72.19 o 2 2 0 4438.24 4527.28 138.57 o 3 2 0 154.80 149.75 1.12 o 4 2 0 6.59 10.64 0.11 o 5 2 0 402.31 432.92 4.91 o 6 2 0 7.95 10.65 0.12 o 7 2 0 22.24 21.38 0.34 o 8 2 0 59.68 58.12 1.06 o 9 2 0 12.69 10.15 0.29 o -9 3 0 0.08 0.68 0.20 o -8 3 0 62.72 64.71 1.72 o -7 3 0 94.76 94.94 2.02 o -6 3 0 15.33 14.62 0.40 o -5 3 0 59.96 65.74 1.33 o -4 3 0 932.33 1013.67 13.32 o -3 3 0 147.91 173.62 1.61 o -2 3 0 1566.22 1648.60 21.19 o -1 3 0 152.69 140.92 1.48 o 0 3 0 421.73 385.73 3.53 o 1 3 0 9718.10 10355.98 264.80 o 2 3 0 0.09 1.54 0.07 o 3 3 0 1046.32 1052.88 11.90 o 4 3 0 1299.78 1387.12 18.14 o 5 3 0 220.10 232.45 1.83 o 6 3 0 6.23 6.83 0.08 o 7 3 0 26.73 32.86 0.50 o 8 3 0 289.72 315.08 5.26 o 9 3 0 19.21 18.15 0.46 o -8 4 0 25.70 25.03 0.43 o -7 4 0 0.00 0.24 0.17 o -6 4 0 4.72 6.62 0.43 o -5 4 0 17.64 16.00 0.33 o -4 4 0 117.10 126.80 1.09 o -3 4 0 166.46 181.66 1.35 o -2 4 0 1.31 2.73 0.10 o -1 4 0 441.30 521.22 6.48 o 0 4 0 307.48 334.08 3.25 o 1 4 0 832.00 800.45 8.47 o 2 4 0 410.88 453.83 2.74 o 3 4 0 141.60 132.58 0.98 o 4 4 0 241.55 243.67 1.88 o 5 4 0 666.91 732.95 5.40 o 6 4 0 57.58 70.24 0.60 o 7 4 0 19.80 19.60 0.43 o 8 4 0 250.66 258.15 10.36 o 9 4 0 200.28 215.47 3.90 o -8 5 0 4.82 5.67 0.29 o -7 5 0 66.21 72.03 0.96 o -6 5 0 52.09 50.67 0.83 o -5 5 0 30.94 23.16 0.47 o -4 5 0 8.61 9.25 0.21 o -3 5 0 259.69 246.38 3.69 o -2 5 0 102.47 101.34 1.02 o -1 5 0 1323.00 1417.65 16.03 o 0 5 0 8.55 9.26 0.09 o 1 5 0 588.08 629.71 7.34 o 2 5 0 405.54 420.80 2.53 o 3 5 0 124.65 127.10 0.71 o 4 5 0 2.63 2.49 0.08 o 5 5 0 561.05 629.59 4.74 o 6 5 0 34.31 38.20 0.53 o 7 5 0 0.00 0.21 0.13 o 8 5 0 17.46 16.98 0.55 o 9 5 0 461.25 509.63 8.66 o 10 5 0 9.67 5.07 0.20 o -7 6 0 25.81 28.20 0.44 o -6 6 0 1.14 1.90 0.38 o -5 6 0 110.21 106.82 2.07 o -4 6 0 57.72 59.73 0.72 o -3 6 0 38.38 38.24 0.43 o -2 6 0 49.89 55.46 1.13 o -1 6 0 98.31 94.16 0.61 o 0 6 0 49.32 53.68 0.46 o 1 6 0 6.47 8.73 0.13 o 2 6 0 412.81 389.55 2.35 o 3 6 0 74.24 73.58 0.52 o 4 6 0 128.40 135.75 1.12 o 5 6 0 60.91 53.80 0.42 o 6 6 0 24.78 24.97 0.39 o 7 6 0 24.65 30.82 0.67 o 8 6 0 113.36 106.83 1.67 o 9 6 0 1.40 1.93 0.26 o 10 6 0 0.31 1.11 0.20 o 11 6 0 14.42 10.78 0.33 o -6 7 0 35.86 38.81 0.54 o -5 7 0 57.83 62.91 1.70 o -4 7 0 41.88 44.48 0.69 o -3 7 0 93.71 87.27 2.26 o -2 7 0 122.40 114.79 3.03 o -1 7 0 200.51 189.38 2.82 o 0 7 0 61.45 62.05 0.56 o 1 7 0 2.39 2.26 0.26 o 2 7 0 2.40 1.39 0.11 o 3 7 0 13.86 13.90 0.14 o 4 7 0 0.32 0.33 0.07 o 5 7 0 27.35 33.27 0.47 o 6 7 0 62.58 59.88 0.72 o 7 7 0 0.61 0.86 0.13 o 8 7 0 125.36 110.55 2.27 o 9 7 0 107.46 114.39 2.63 o 10 7 0 0.06 0.18 0.13 o 11 7 0 0.91 0.35 0.18 o -5 8 0 2.26 2.15 0.42 o -4 8 0 4.70 5.63 0.25 o -3 8 0 69.73 67.82 0.95 o -2 8 0 1.43 1.78 0.16 o -1 8 0 268.89 246.06 3.79 o 0 8 0 126.19 115.76 1.09 o 1 8 0 81.60 82.24 0.72 o 2 8 0 3.23 2.90 0.24 o 3 8 0 203.35 199.07 2.21 o 4 8 0 55.65 51.88 0.69 o 5 8 0 56.67 60.25 0.73 o 6 8 0 445.94 454.97 5.50 o 7 8 0 11.65 14.16 0.35 o 8 8 0 124.08 128.13 3.78 o 9 8 0 7.94 7.92 0.33 o 10 8 0 21.96 21.67 0.38 o 11 8 0 0.00 0.03 0.17 o -4 9 0 1.04 0.58 0.12 o -3 9 0 5.09 6.55 0.26 o -2 9 0 96.53 99.27 1.28 o -1 9 0 25.71 29.02 0.46 o 0 9 0 0.60 0.57 0.10 o 1 9 0 0.02 0.18 0.08 o 2 9 0 142.68 138.33 1.63 o 3 9 0 110.77 109.91 2.03 o 4 9 0 519.62 492.43 9.50 o 5 9 0 352.73 348.46 4.21 o 6 9 0 61.85 58.39 0.83 o 7 9 0 119.31 120.54 2.15 o 8 9 0 90.20 91.86 1.42 o 9 9 0 10.52 11.99 0.35 o 10 9 0 107.16 107.94 1.36 o -2 10 0 1.60 0.79 0.15 o -1 10 0 0.82 0.61 0.18 o 0 10 0 0.15 0.97 0.42 o 1 10 0 0.40 0.25 0.11 o 2 10 0 130.78 123.12 1.17 o 3 10 0 3.83 4.14 0.16 o 4 10 0 0.22 1.12 0.24 o 5 10 0 37.36 36.34 0.84 o 6 10 0 129.28 124.36 1.55 o 7 10 0 108.41 109.94 1.34 o 8 10 0 79.52 73.45 0.86 o 9 10 0 81.45 89.29 1.23 o 10 10 0 4.04 4.12 0.23 o 0 11 0 17.72 19.78 0.53 o 1 11 0 1.02 1.49 0.11 o 2 11 0 33.30 34.84 0.41 o 3 11 0 1.07 1.08 0.12 o 4 11 0 73.31 73.39 1.07 o 5 11 0 4.78 4.88 0.32 o 6 11 0 19.10 20.61 0.52 o 7 11 0 0.55 0.30 0.11 o 8 11 0 0.02 0.11 0.13 o 9 11 0 0.10 -0.01 0.15 o 3 12 0 8.58 7.85 0.26 o 4 12 0 1.14 0.89 0.14 o 5 12 0 66.14 70.39 0.88 o 6 12 0 30.15 29.49 0.54 o 7 12 0 23.23 21.78 0.41 o -8 -11 1 14.65 14.21 0.30 o -7 -11 1 24.59 22.21 0.38 o -6 -11 1 0.91 0.80 0.19 o -5 -11 1 9.02 9.18 0.32 o -4 -11 1 0.02 0.24 0.13 o -3 -11 1 2.23 2.24 0.13 o -2 -11 1 6.45 9.23 0.21 o -1 -11 1 48.42 52.90 1.17 o 0 -11 1 3.83 3.58 0.26 o -9 -10 1 84.34 85.09 1.12 o -8 -10 1 0.29 0.16 0.10 o -7 -10 1 9.54 9.91 0.27 o -6 -10 1 106.59 107.07 1.24 o -5 -10 1 17.01 14.76 0.47 o -4 -10 1 135.91 133.76 1.76 o -3 -10 1 0.64 0.35 0.10 o -2 -10 1 1.76 1.49 0.15 o -1 -10 1 0.25 0.12 0.10 o 0 -10 1 0.63 0.80 0.10 o 1 -10 1 0.71 0.41 0.12 o 2 -10 1 0.21 0.16 0.16 o -10 -9 1 52.64 52.70 0.96 o -9 -9 1 12.00 13.38 0.38 o -8 -9 1 3.50 3.41 0.32 o -7 -9 1 0.79 0.59 0.15 o -6 -9 1 120.48 123.09 1.43 o -5 -9 1 106.07 95.21 1.58 o -4 -9 1 17.52 15.50 0.33 o -3 -9 1 3.46 2.76 0.15 o -2 -9 1 42.25 36.88 0.44 o 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1.29 o -6 -2 1 7.87 9.02 0.33 o -5 -2 1 15.04 11.81 0.15 o -4 -2 1 6.49 2.92 0.08 o -3 -2 1 210.14 180.28 1.32 o -2 -2 1 87.89 93.45 1.04 o -1 -2 1 3635.84 3674.02 52.30 o 0 -2 1 832.73 788.66 8.91 o 1 -2 1 2222.83 2061.25 40.17 o 2 -2 1 200.61 198.74 2.30 o 3 -2 1 77.50 90.40 1.40 o 4 -2 1 505.22 569.80 6.70 o 5 -2 1 468.00 464.28 7.88 o 6 -2 1 36.52 34.14 0.77 o 7 -2 1 43.04 44.49 0.87 o 8 -2 1 5.58 4.58 0.37 o 9 -2 1 0.14 0.45 0.21 o -9 -1 1 0.09 0.02 0.13 o -8 -1 1 207.17 189.44 2.78 o -7 -1 1 140.23 123.76 2.16 o -6 -1 1 1227.11 1252.61 26.63 o -5 -1 1 1008.94 1008.00 10.42 o -4 -1 1 702.54 719.37 6.32 o -3 -1 1 191.53 200.06 1.85 o -2 -1 1 2543.64 2490.45 45.68 o -1 -1 1 646.67 621.26 6.74 o 0 -1 1 3361.04 3128.06 69.57 o 1 -1 1 2015.38 1755.22 42.34 o 2 -1 1 505.44 490.40 5.23 o 3 -1 1 1343.30 1292.29 13.83 o 4 -1 1 60.79 54.11 0.60 o 5 -1 1 32.01 34.67 0.42 o 6 -1 1 9.31 12.40 0.35 o 7 -1 1 26.11 31.28 0.41 o 8 -1 1 28.35 26.81 1.25 o 9 -1 1 18.44 17.10 1.14 o 10 -1 1 5.77 6.49 0.60 o -10 0 1 0.78 -0.02 0.13 o -9 0 1 18.23 16.50 0.35 o -8 0 1 812.83 778.87 24.93 o -7 0 1 140.88 125.53 3.27 o -6 0 1 288.33 305.17 5.83 o -5 0 1 29.16 38.16 0.46 o -4 0 1 389.82 411.89 5.46 o -3 0 1 2562.87 2458.15 52.91 o -2 0 1 6511.05 6201.15 193.61 o -1 0 1 1784.34 1655.09 36.40 o 0 0 1 104.17 78.92 0.73 o 1 0 1 5839.93 5186.84 123.59 o 2 0 1 513.14 523.91 5.03 o 3 0 1 452.66 442.21 4.16 o 4 0 1 744.52 819.75 8.24 o 5 0 1 273.71 282.17 2.96 o 6 0 1 154.01 175.22 2.84 o 7 0 1 23.94 24.67 0.36 o 8 0 1 396.76 371.80 13.91 o 9 0 1 28.90 29.47 1.63 o 10 0 1 14.29 16.21 0.85 o -10 1 1 5.65 6.06 0.18 o -9 1 1 8.22 5.92 0.40 o -8 1 1 67.40 69.08 2.27 o -7 1 1 151.47 142.57 5.05 o -6 1 1 5.39 6.03 0.28 o -5 1 1 22.12 26.57 0.35 o -4 1 1 169.65 171.01 2.63 o -3 1 1 698.70 734.72 9.26 o -2 1 1 3003.76 2817.03 53.38 o -1 1 1 11.19 11.09 0.18 o 0 1 1 1575.67 1597.06 20.46 o 1 1 1 179.53 184.87 2.54 o 2 1 1 0.27 1.16 0.08 o 3 1 1 5492.03 5398.47 197.06 o 4 1 1 279.97 270.88 2.57 o 5 1 1 23.45 40.50 0.33 o 6 1 1 301.93 354.17 3.13 o 7 1 1 224.02 217.58 7.27 o 8 1 1 249.02 229.16 7.41 o 9 1 1 33.45 31.03 0.93 o 10 1 1 1.45 0.97 0.45 o 11 1 1 0.45 1.19 0.15 o -10 2 1 59.93 56.95 1.13 o -9 2 1 1.08 0.69 0.17 o -8 2 1 20.06 16.43 0.65 o -7 2 1 351.91 335.41 20.13 o -6 2 1 7.47 8.27 0.29 o -5 2 1 27.56 32.15 0.72 o -4 2 1 79.30 96.69 1.16 o -3 2 1 145.92 150.55 1.52 o -2 2 1 103.96 109.06 1.10 o -1 2 1 285.21 292.32 2.92 o 0 2 1 3837.72 4055.04 60.62 o 1 2 1 962.43 962.05 10.75 o 2 2 1 571.66 536.65 8.03 o 3 2 1 42.48 39.64 0.56 o 4 2 1 766.61 849.04 11.85 o 5 2 1 2.02 0.40 0.06 o 6 2 1 174.73 178.78 1.31 o 7 2 1 554.25 586.64 13.18 o 8 2 1 78.82 77.45 1.91 o 9 2 1 123.09 117.20 2.13 o 10 2 1 0.27 0.24 0.16 o 11 2 1 11.61 10.37 0.43 o -9 3 1 0.73 0.42 0.17 o -8 3 1 10.82 12.40 0.52 o -7 3 1 96.88 93.64 3.86 o -6 3 1 77.86 65.00 2.53 o -5 3 1 96.22 95.12 2.04 o -4 3 1 0.21 0.72 0.11 o -3 3 1 0.02 0.46 0.07 o -2 3 1 217.50 255.46 1.46 o -1 3 1 9.14 7.31 0.18 o 0 3 1 99.85 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