#------------------------------------------------------------------------------ #$Date: 2019-04-10 05:40:41 +0300 (Wed, 10 Apr 2019) $ #$Revision: 214582 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242895.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_2242895 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.1943 _cell_length_b 12.9081 _cell_length_c 19.4486 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file cq2030Isup2.hkl _cod_data_source_block I _shelx_title ' acvmnaso2_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.75 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 0 826.40 850.38 34.00 o 4 0 0 809.04 867.49 51.29 o 6 0 0 157.03 188.22 26.06 o 8 0 0 324.59 324.27 36.01 o 10 0 0 37.87 63.67 56.83 o 2 1 0 1680.10 1700.18 38.14 o 3 1 0 3426.31 3398.88 51.84 o 4 1 0 14243.13 14526.25 209.68 o 5 1 0 323.01 307.79 21.21 o 6 1 0 7674.33 7348.49 259.92 o 7 1 0 94.47 94.23 17.09 o 8 1 0 108.76 102.98 17.90 o 9 1 0 611.73 590.99 45.13 o 10 1 0 1163.17 1138.81 64.47 o 11 1 0 206.31 216.78 82.47 o 0 2 0 18510.67 18366.52 489.98 o 1 2 0 230.82 154.85 15.56 o 2 2 0 17223.96 17512.71 213.50 o 3 2 0 7989.27 7613.65 119.90 o 4 2 0 2887.48 3311.49 56.52 o 5 2 0 1791.80 1782.94 67.29 o 6 2 0 550.32 527.15 33.57 o 7 2 0 316.11 338.82 32.78 o 8 2 0 411.22 448.00 31.83 o 9 2 0 4.94 63.72 32.53 o 10 2 0 213.18 151.77 104.63 o 11 2 0 583.63 672.59 108.58 o 1 3 0 3354.57 3400.90 68.77 o 2 3 0 85363.26 84458.61 1114.22 o 3 3 0 11433.55 12873.35 186.92 o 4 3 0 2345.62 2360.36 45.64 o 5 3 0 433.14 480.07 25.48 o 6 3 0 1040.54 1064.78 35.92 o 7 3 0 846.52 781.96 38.96 o 8 3 0 400.79 442.98 47.11 o 9 3 0 96.46 117.65 38.02 o 10 3 0 2613.15 2721.54 116.51 o 11 3 0 0.47 0.00 68.97 o 0 4 0 41521.48 41998.15 1114.21 o 1 4 0 38891.99 38603.57 627.18 o 2 4 0 1844.56 1964.62 45.02 o 3 4 0 6642.83 7267.53 104.99 o 4 4 0 264.61 237.67 17.25 o 5 4 0 1049.14 1048.71 44.03 o 6 4 0 4632.28 4717.73 89.04 o 7 4 0 95.50 74.33 32.82 o 8 4 0 161.60 137.38 38.12 o 9 4 0 1516.24 1540.94 84.17 o 10 4 0 90.06 50.57 60.81 o 11 4 0 17.63 54.82 68.31 o 2 5 0 2676.08 2504.71 76.35 o 3 5 0 30.56 3.68 15.96 o 4 5 0 3552.43 3473.56 94.63 o 5 5 0 1896.57 1848.86 62.80 o 6 5 0 474.58 448.12 31.17 o 7 5 0 705.30 724.59 36.05 o 8 5 0 40.61 84.51 37.47 o 9 5 0 623.77 594.05 56.99 o 10 5 0 70.58 128.02 60.39 o 11 5 0 85.97 13.52 65.34 o 0 6 0 23267.79 24595.27 690.61 o 1 6 0 3374.90 3515.39 84.33 o 2 6 0 391.33 354.50 29.34 o 3 6 0 1693.72 1671.61 77.44 o 4 6 0 11696.84 11438.44 315.63 o 5 6 0 417.88 380.90 59.90 o 6 6 0 304.51 295.04 27.13 o 7 6 0 1.46 25.17 35.16 o 8 6 0 427.92 495.43 59.06 o 9 6 0 85.12 152.25 39.68 o 10 6 0 8.65 0.00 54.47 o 1 7 0 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3120.75 3146.93 123.40 o 5 10 0 18.62 21.20 31.79 o 6 10 0 273.31 290.54 43.95 o 7 10 0 41.89 38.66 36.10 o 8 10 0 113.06 98.09 68.84 o 9 10 0 3.40 46.17 66.69 o 1 11 0 87.38 37.41 38.79 o 2 11 0 1002.53 928.39 71.23 o 3 11 0 4237.54 4540.25 156.12 o 4 11 0 7.56 41.71 48.98 o 5 11 0 606.22 645.89 45.60 o 6 11 0 399.08 633.48 100.25 o 7 11 0 287.36 263.69 80.22 o 8 11 0 728.12 861.90 112.25 o 0 12 0 15861.66 14714.69 507.01 o 1 12 0 1547.79 1595.90 172.04 o 2 12 0 264.20 239.91 50.61 o 3 12 0 5686.04 5693.39 186.64 o 4 12 0 6.33 0.00 42.83 o 5 12 0 29.08 135.07 50.10 o 6 12 0 324.31 370.75 83.35 o 7 12 0 88.37 33.33 66.54 o 8 12 0 208.29 326.56 92.44 o 1 13 0 2555.32 2480.46 128.58 o 2 13 0 154.77 119.31 50.21 o 3 13 0 5291.90 5297.31 186.30 o 4 13 0 2121.14 2230.14 114.85 o 5 13 0 324.42 292.39 59.09 o 6 13 0 836.25 958.55 122.12 o 7 13 0 0.45 0.00 64.57 o 0 14 0 11200.19 10931.03 430.95 o 1 14 0 1087.80 961.69 83.29 o 2 14 0 301.73 377.13 59.45 o 3 14 0 488.03 470.30 71.95 o 4 14 0 42.75 55.04 57.73 o 5 14 0 733.15 901.53 83.24 o 6 14 0 1054.45 1232.91 140.45 o 1 15 0 30.34 44.42 54.99 o 2 15 0 1689.74 1787.59 110.57 o 3 15 0 2.56 6.14 52.16 o 4 15 0 55.66 122.97 54.55 o 0 16 0 262.60 445.21 93.97 o 1 16 0 3193.10 3129.68 153.88 o 2 16 0 161.21 31.58 75.09 o 1 0 1 105.16 58.41 8.53 o 3 0 1 4805.86 4651.75 89.12 o 4 0 1 755.19 774.22 23.46 o 5 0 1 193.38 217.96 17.26 o 6 0 1 3777.45 3558.50 115.39 o 7 0 1 2083.36 2023.07 90.81 o 8 0 1 3428.23 3342.22 75.21 o 9 0 1 718.98 769.34 49.69 o 10 0 1 715.23 747.09 82.99 o 11 0 1 70.86 0.00 65.11 o -11 1 1 1501.23 1395.41 96.95 o -10 1 1 1268.28 1265.34 68.24 o -9 1 1 358.77 412.62 43.79 o -8 1 1 2083.36 1990.32 55.69 o -7 1 1 262.36 263.26 22.77 o -6 1 1 10693.26 11102.04 184.60 o -5 1 1 3531.38 3686.81 83.65 o -4 1 1 1009.21 952.90 31.16 o -3 1 1 38599.70 38156.70 506.06 o -2 1 1 2898.24 2877.65 59.23 o -1 1 1 1797.72 1770.98 58.77 o 0 1 1 732.93 596.78 27.18 o 1 1 1 1831.77 1766.35 41.57 o 2 1 1 2801.12 2687.88 47.20 o 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53.41 29.66 o 6 10 1 9065.47 8952.92 236.55 o 7 10 1 795.48 802.16 65.24 o 8 10 1 1628.08 1567.00 90.48 o 9 10 1 448.78 311.24 82.26 o -8 11 1 384.70 487.04 95.31 o -7 11 1 428.71 331.33 75.72 o -6 11 1 920.30 841.90 102.44 o -5 11 1 745.17 748.97 101.00 o -4 11 1 180.57 152.99 62.51 o -3 11 1 2286.14 2201.28 103.96 o -2 11 1 36.36 12.68 44.40 o -1 11 1 1736.95 1693.69 90.85 o 0 11 1 2240.53 2247.13 107.42 o 1 11 1 1777.61 1955.57 167.26 o 2 11 1 33.09 0.00 40.32 o 3 11 1 2302.11 2342.08 106.85 o 4 11 1 174.85 154.55 45.02 o 5 11 1 762.56 789.09 50.23 o 6 11 1 913.41 909.09 105.85 o 7 11 1 448.81 364.11 87.81 o 8 11 1 406.49 581.50 92.45 o -8 12 1 1767.23 1604.17 152.90 o -7 12 1 198.91 132.00 75.91 o -6 12 1 578.79 475.20 92.38 o -5 12 1 1190.13 1177.98 83.24 o -4 12 1 2941.27 2809.83 126.14 o -3 12 1 1659.91 1662.22 96.73 o -2 12 1 272.52 320.61 51.24 o -1 12 1 519.28 474.39 60.43 o 0 12 1 2467.35 2459.50 113.43 o 1 12 1 518.81 571.83 71.97 o 2 12 1 277.19 337.67 53.32 o 3 12 1 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