#------------------------------------------------------------------------------ #$Date: 2018-09-15 05:04:43 +0300 (Sat, 15 Sep 2018) $ #$Revision: 210976 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/26/2242638.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_2242638 _cell_angle_alpha 90.000 _cell_angle_beta 91.643 _cell_angle_gamma 90.000 _cell_length_a 5.2514 _cell_length_b 6.3172 _cell_length_c 12.9988 _exptl_crystal_F_000 204.00 _reflns_d_resolution_high 0.7692 _cod_data_source_file vm2211Isup2.hkl _cod_data_source_block I _shelx_title ' 1_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.53 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 -2 0 33.28 39.44 0.92 o 3 -2 0 277.45 261.12 6.02 o 4 -2 0 140.39 144.20 3.26 o 1 -1 0 679.25 681.38 15.73 o 2 -1 0 300.72 293.49 6.42 o 3 -1 0 183.19 188.87 3.00 o 4 -1 0 87.59 93.80 2.09 o 5 -1 0 19.42 19.63 0.41 o 1 0 0 837.81 849.07 14.27 o 2 0 0 15.98 17.93 0.34 o 3 0 0 104.51 108.50 1.76 o 4 0 0 5.30 3.85 0.22 o 5 0 0 1.97 1.78 0.13 o 6 0 0 0.55 0.86 0.18 o 1 1 0 679.33 667.13 8.96 o 2 1 0 300.66 288.28 6.57 o 3 1 0 183.21 186.58 2.46 o 4 1 0 87.89 93.00 1.56 o 5 1 0 19.34 19.48 0.43 o 6 1 0 1.25 1.24 0.13 o 0 2 0 298.14 274.25 4.41 o 1 2 0 122.06 125.60 1.43 o 2 2 0 33.24 39.01 0.56 o 3 2 0 277.64 272.79 4.32 o 4 2 0 140.23 140.58 1.90 o 5 2 0 253.36 252.34 4.98 o 6 2 0 0.10 0.16 0.10 o 1 3 0 741.70 793.69 8.93 o 2 3 0 41.35 40.37 0.59 o 3 3 0 12.47 15.10 0.37 o 4 3 0 66.32 60.80 1.13 o 5 3 0 11.01 10.97 0.34 o 6 3 0 3.81 3.51 0.20 o 0 4 0 311.62 309.37 4.93 o 1 4 0 4.85 4.49 0.13 o 2 4 0 121.54 120.38 1.64 o 3 4 0 147.06 148.49 2.50 o 4 4 0 19.23 18.56 0.45 o 5 4 0 18.65 20.34 0.80 o 1 5 0 15.89 18.23 0.33 o 2 5 0 81.56 69.08 1.00 o 3 5 0 8.11 5.75 0.24 o 4 5 0 6.27 5.48 0.28 o 5 5 0 14.99 18.31 0.80 o 0 6 0 5.08 4.67 0.31 o 1 6 0 106.94 108.90 1.87 o 2 6 0 10.44 9.23 0.31 o 3 6 0 18.22 19.10 0.50 o 4 6 0 7.70 7.24 0.32 o 1 7 0 3.32 2.56 0.17 o 2 7 0 90.89 93.88 2.40 o 3 7 0 0.72 1.04 0.18 o 0 8 0 12.56 12.72 0.55 o 1 8 0 36.33 35.57 1.04 o -5 -2 1 34.66 37.41 0.92 o -4 -2 1 379.42 382.04 8.48 o -3 -2 1 231.22 219.83 5.04 o -2 -2 1 6.26 5.47 0.18 o 3 -2 1 115.10 109.79 2.58 o 4 -2 1 157.13 142.95 3.75 o -5 -1 1 8.25 8.75 0.26 o -4 -1 1 79.93 83.22 1.47 o -3 -1 1 353.67 349.01 5.56 o -2 -1 1 96.02 84.77 1.37 o 1 -1 1 586.37 619.69 14.50 o 2 -1 1 41.50 40.28 0.67 o 3 -1 1 134.37 139.51 2.86 o 4 -1 1 113.45 116.21 1.89 o 5 -1 1 157.31 156.55 3.69 o -6 0 1 68.58 71.09 1.26 o -5 0 1 0.51 0.31 0.28 o -4 0 1 32.24 32.90 0.63 o -3 0 1 49.22 48.14 0.85 o -2 0 1 463.42 483.26 7.71 o -1 0 1 0.32 -0.06 0.06 o 0 0 1 450.22 480.41 12.50 o 1 0 1 88.82 91.30 2.09 o 2 0 1 198.79 201.82 3.22 o 3 0 1 20.21 22.03 0.41 o 4 0 1 55.10 54.28 0.95 o 5 0 1 1.15 1.09 0.22 o 6 0 1 0.90 1.35 0.18 o -6 1 1 31.14 30.57 0.65 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1 101.10 101.71 1.80 o -4 4 1 66.65 67.40 1.26 o -3 4 1 26.43 26.48 0.59 o -2 4 1 16.78 19.63 0.34 o -1 4 1 2.98 3.32 0.11 o 0 4 1 132.52 146.86 1.68 o 1 4 1 0.29 1.15 0.06 o 2 4 1 228.61 232.49 3.06 o 3 4 1 80.35 83.48 1.48 o 4 4 1 68.03 66.18 1.24 o 5 4 1 0.05 -0.06 0.18 o -5 5 1 9.17 9.22 0.55 o -4 5 1 0.54 0.65 0.13 o -3 5 1 26.68 26.55 0.59 o -2 5 1 54.86 52.47 0.79 o -1 5 1 150.72 164.99 2.22 o 0 5 1 0.13 0.09 0.04 o 1 5 1 27.67 26.54 0.44 o 2 5 1 147.75 132.43 1.82 o 3 5 1 54.11 47.24 0.93 o 4 5 1 2.50 2.62 0.19 o 5 5 1 0.72 0.86 0.25 o -4 6 1 1.52 2.41 0.22 o -3 6 1 6.77 7.39 0.49 o -2 6 1 161.42 153.37 2.61 o -1 6 1 823.10 821.86 13.01 o 0 6 1 22.95 22.80 0.52 o 1 6 1 7.09 6.07 0.24 o 2 6 1 112.67 102.19 1.81 o 3 6 1 10.01 11.62 0.37 o 4 6 1 6.03 5.59 0.28 o -3 7 1 11.75 12.66 0.55 o -2 7 1 67.44 73.18 1.97 o -1 7 1 3.45 3.13 0.19 o 0 7 1 8.47 8.30 0.30 o 1 7 1 25.16 26.10 0.59 o 2 7 1 180.66 189.73 4.55 o 3 7 1 24.42 24.58 0.86 o -1 8 1 17.71 18.56 0.68 o 0 8 1 3.20 4.15 0.22 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2 10.47 12.54 0.43 o 4 1 2 99.93 98.85 1.61 o 5 1 2 115.38 117.32 3.04 o 6 1 2 119.37 128.53 3.20 o -6 2 2 11.01 11.45 0.34 o -5 2 2 14.14 13.58 0.35 o -4 2 2 87.21 84.30 1.48 o -3 2 2 3.14 2.96 0.15 o -2 2 2 14.97 14.49 0.32 o -1 2 2 74.13 82.77 1.11 o 0 2 2 21.88 20.18 0.28 o 1 2 2 41.05 36.23 0.66 o 2 2 2 252.46 270.63 3.56 o 3 2 2 139.40 155.01 3.56 o 4 2 2 74.31 73.18 1.84 o 5 2 2 100.00 104.61 1.80 o 6 2 2 2.98 3.26 0.37 o -6 3 2 0.78 0.76 0.15 o -5 3 2 145.37 149.27 2.54 o -4 3 2 312.01 307.89 5.00 o -3 3 2 467.68 448.92 7.15 o -2 3 2 376.26 370.10 4.80 o -1 3 2 139.48 137.15 1.82 o 0 3 2 1.69 3.54 0.08 o 1 3 2 155.34 162.99 1.86 o 2 3 2 19.68 26.60 0.35 o 3 3 2 79.02 83.00 1.12 o 4 3 2 101.69 103.65 1.80 o 5 3 2 37.42 38.21 1.17 o 6 3 2 26.93 26.98 0.98 o -5 4 2 85.93 86.86 1.58 o -4 4 2 15.77 16.99 0.43 o -3 4 2 63.15 56.70 1.06 o -2 4 2 2.72 3.25 0.13 o -1 4 2 39.21 43.49 0.64 o 0 4 2 380.67 409.18 4.60 o 1 4 2 15.32 16.06 0.24 o 2 4 2 113.68 119.18 1.62 o 3 4 2 247.42 231.81 3.80 o 4 4 2 44.33 43.91 0.89 o 5 4 2 8.05 7.99 0.49 o -5 5 2 15.83 16.34 0.74 o -4 5 2 1.57 1.78 0.17 o -3 5 2 2.75 2.45 0.22 o -2 5 2 8.81 8.62 0.28 o -1 5 2 15.59 15.03 0.28 o 0 5 2 90.38 85.78 1.21 o 1 5 2 12.94 13.03 0.27 o 2 5 2 97.51 91.22 1.28 o 3 5 2 72.22 61.95 1.17 o 4 5 2 67.34 68.70 1.30 o 5 5 2 4.06 3.82 0.31 o -4 6 2 28.62 33.98 0.76 o -3 6 2 21.39 22.93 0.56 o -2 6 2 1.37 1.14 0.13 o -1 6 2 30.02 34.20 0.70 o 0 6 2 37.80 40.46 0.78 o 1 6 2 8.74 8.31 0.28 o 2 6 2 7.83 10.18 0.29 o 3 6 2 5.24 5.87 0.26 o 4 6 2 0.83 0.91 0.18 o -3 7 2 0.51 0.40 0.13 o -2 7 2 4.85 4.36 0.37 o -1 7 2 24.97 23.21 0.54 o 0 7 2 23.77 25.01 0.56 o 1 7 2 1.88 1.85 0.40 o 2 7 2 134.27 132.77 3.26 o 3 7 2 40.50 39.93 1.23 o 0 8 2 1.02 0.93 0.13 o 1 8 2 6.37 7.31 0.37 o -6 -2 3 0.74 0.68 0.18 o -5 -2 3 7.03 6.64 0.31 o -4 -2 3 4.06 4.49 0.18 o 3 -2 3 25.85 28.39 0.74 o 4 -2 3 59.04 60.70 1.47 o -6 -1 3 49.73 48.41 1.29 o -5 -1 3 52.91 53.15 1.29 o -4 -1 3 14.33 13.28 0.31 o -3 -1 3 24.74 23.83 0.65 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0.19 o 3 5 3 116.70 98.25 1.74 o 4 5 3 28.96 25.75 0.61 o 5 5 3 17.10 16.24 0.50 o -4 6 3 6.80 6.36 0.29 o -3 6 3 15.89 15.15 0.45 o -2 6 3 17.59 19.70 0.48 o -1 6 3 290.31 285.53 3.78 o 0 6 3 0.11 0.76 0.10 o 1 6 3 3.61 3.59 0.19 o 2 6 3 11.61 12.16 0.34 o 3 6 3 3.41 2.89 0.22 o 4 6 3 0.13 0.00 0.10 o -3 7 3 13.62 15.38 0.45 o -2 7 3 10.53 10.63 0.49 o -1 7 3 22.04 18.87 0.48 o 0 7 3 222.17 222.38 3.67 o 1 7 3 7.08 6.92 0.26 o 2 7 3 18.22 17.35 0.92 o 3 7 3 58.53 63.41 2.15 o 0 8 3 0.12 0.31 0.18 o -6 -2 4 2.49 2.58 0.25 o -5 -2 4 25.12 24.89 0.74 o -4 -2 4 95.17 93.14 2.21 o 4 -2 4 4.87 4.61 0.25 o 5 -2 4 56.57 52.28 1.41 o -6 -1 4 15.04 15.61 0.55 o -5 -1 4 31.98 31.33 0.86 o -4 -1 4 47.65 48.44 0.88 o -3 -1 4 66.12 61.81 1.04 o -2 -1 4 448.96 452.72 7.15 o -1 -1 4 957.39 979.24 21.08 o 0 -1 4 176.48 197.72 4.30 o 2 -1 4 391.55 434.63 10.57 o 3 -1 4 35.93 41.84 1.04 o 4 -1 4 84.31 83.87 2.03 o 5 -1 4 21.83 22.31 0.68 o 6 -1 4 124.64 120.05 3.01 o -6 0 4 121.69 116.49 2.77 o -5 0 4 91.31 78.44 1.39 o -4 0 4 0.11 0.68 0.09 o -3 0 4 0.01 0.12 0.04 o -2 0 4 1866.27 1907.76 36.98 o -1 0 4 928.29 886.48 15.61 o 0 0 4 230.35 241.06 4.55 o 1 0 4 2.00 4.42 0.18 o 2 0 4 484.66 446.86 10.45 o 3 0 4 23.03 17.29 0.32 o 4 0 4 0.02 0.18 0.12 o 5 0 4 3.86 4.30 0.31 o 6 0 4 141.96 141.75 3.44 o -6 1 4 15.01 15.52 0.43 o -5 1 4 32.15 31.47 0.71 o -4 1 4 47.54 47.25 0.87 o -3 1 4 66.14 60.74 0.85 o -2 1 4 448.92 453.10 5.85 o -1 1 4 956.87 932.55 12.82 o 0 1 4 176.51 190.95 4.53 o 1 1 4 450.04 461.63 5.98 o 2 1 4 392.32 446.45 7.00 o 3 1 4 36.00 42.45 1.11 o 4 1 4 84.38 82.57 2.95 o 5 1 4 21.73 22.55 0.74 o 6 1 4 124.65 131.73 3.13 o -6 2 4 2.48 1.91 0.16 o -5 2 4 25.05 24.50 0.56 o -4 2 4 95.19 92.81 1.61 o -3 2 4 25.94 24.19 0.39 o -2 2 4 28.57 26.78 0.40 o -1 2 4 884.60 961.45 15.34 o 0 2 4 17.75 19.98 0.29 o 1 2 4 70.32 73.35 1.70 o 2 2 4 599.32 627.76 8.11 o 3 2 4 5.30 9.35 1.35 o 4 2 4 4.88 4.61 0.31 o 5 2 4 56.57 56.83 1.54 o 6 2 4 0.53 0.74 0.25 o -6 3 4 93.02 97.64 1.78 o -5 3 4 123.36 124.88 2.15 o -4 3 4 147.69 144.08 2.41 o -3 3 4 170.11 164.35 2.72 o -2 3 4 22.37 19.51 0.33 o -1 3 4 23.64 21.16 0.34 o 0 3 4 21.75 21.29 0.33 o 1 3 4 25.48 23.76 0.35 o 2 3 4 11.66 11.46 0.21 o 3 3 4 110.52 117.60 1.58 o 4 3 4 2.80 2.89 0.25 o 5 3 4 6.26 6.51 0.43 o -5 4 4 38.65 39.34 0.84 o -4 4 4 40.91 41.55 0.82 o -3 4 4 186.01 185.00 3.06 o -2 4 4 273.49 259.36 4.19 o -1 4 4 27.22 25.35 0.41 o 0 4 4 89.26 86.44 1.21 o 1 4 4 46.05 37.67 0.50 o 2 4 4 8.37 8.82 0.17 o 3 4 4 53.61 47.19 0.72 o 4 4 4 131.79 123.22 2.13 o 5 4 4 46.12 49.35 1.00 o -4 5 4 3.34 3.82 0.24 o -3 5 4 28.08 29.44 0.74 o -2 5 4 36.70 35.35 0.72 o -1 5 4 21.86 23.24 0.40 o 0 5 4 531.03 517.68 6.72 o 1 5 4 308.69 317.81 4.17 o 2 5 4 9.90 8.59 0.20 o 3 5 4 5.88 4.80 0.22 o 4 5 4 57.11 59.09 1.15 o 5 5 4 23.36 21.69 0.60 o -4 6 4 19.51 23.09 0.68 o -3 6 4 54.15 53.64 1.06 o -2 6 4 2.62 2.37 0.17 o -1 6 4 7.63 7.94 0.21 o 0 6 4 42.94 45.87 0.89 o 1 6 4 27.24 26.72 0.59 o 2 6 4 0.67 0.68 0.12 o 3 6 4 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