#------------------------------------------------------------------------------ #$Date: 2016-06-17 04:47:14 +0300 (Fri, 17 Jun 2016) $ #$Revision: 183626 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/34/1543461.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_1543461 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.9149 _cell_length_b 9.3676 _cell_length_c 21.6431 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8345 _cod_data_source_file bt4011Isup2.hkl _cod_data_source_block I _shelx_title ' me01068 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 52.95 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, 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 1052.16 1033.25 17.58 o 6 0 0 0.71 1.32 0.44 o 8 0 0 40.78 44.66 0.71 o 1 1 0 600.56 435.00 19.07 o 2 1 0 601.07 526.24 32.84 o 3 1 0 5.49 7.84 0.19 o 4 1 0 604.20 550.87 2.70 o 5 1 0 37.73 45.42 0.63 o 6 1 0 650.39 633.72 4.35 o 7 1 0 0.08 0.41 0.33 o 8 1 0 18.28 19.97 0.72 o 9 1 0 0.96 0.68 0.23 o 1 2 0 443.98 367.79 3.80 o 2 2 0 17.57 16.77 0.34 o 4 2 0 0.03 0.79 0.25 o 5 2 0 233.05 229.36 2.15 o 6 2 0 109.63 98.07 1.21 o 7 2 0 219.85 228.13 3.69 o 8 2 0 4.07 3.23 0.28 o 9 2 0 17.19 17.91 0.39 o 1 3 0 822.27 712.51 49.33 o 2 3 0 7.12 11.76 0.71 o 3 3 0 1.05 1.27 0.32 o 4 3 0 139.64 137.76 1.35 o 5 3 0 21.94 22.38 0.35 o 6 3 0 288.61 300.67 3.94 o 7 3 0 43.67 45.33 0.44 o 8 3 0 10.40 11.68 0.31 o 9 3 0 4.82 3.81 0.40 o 0 4 0 464.89 409.17 1.92 o 1 4 0 14.15 23.44 0.30 o 2 4 0 930.86 950.99 4.70 o 3 4 0 7.98 8.21 0.24 o 4 4 0 124.23 144.99 4.17 o 5 4 0 5.18 7.52 0.30 o 6 4 0 3.68 5.06 0.38 o 7 4 0 58.27 60.55 1.37 o 8 4 0 5.98 5.80 0.31 o 1 5 0 185.37 176.36 1.48 o 2 5 0 16.00 18.18 0.36 o 3 5 0 142.32 139.44 2.12 o 4 5 0 429.48 428.62 8.91 o 5 5 0 99.75 102.35 0.99 o 6 5 0 140.05 141.80 1.35 o 7 5 0 0.03 -0.02 0.32 o 8 5 0 1.72 1.39 0.23 o 0 6 0 51.57 51.16 1.52 o 1 6 0 185.13 185.91 1.81 o 2 6 0 240.46 262.34 3.32 o 3 6 0 113.69 105.37 1.64 o 4 6 0 143.28 122.46 1.03 o 5 6 0 0.09 0.10 0.29 o 6 6 0 3.65 3.18 0.35 o 7 6 0 30.87 30.79 0.31 o 8 6 0 17.15 9.35 8.02 o 1 7 0 2.76 4.70 0.36 o 2 7 0 9.38 8.61 0.30 o 3 7 0 154.78 155.93 0.87 o 4 7 0 18.93 15.42 0.30 o 5 7 0 6.00 6.01 0.27 o 6 7 0 7.79 6.80 0.29 o 7 7 0 60.80 55.04 1.34 o 0 8 0 1567.36 1582.91 12.69 o 1 8 0 194.54 195.71 1.04 o 2 8 0 539.47 561.13 3.56 o 3 8 0 56.41 57.13 0.49 o 4 8 0 66.54 68.10 0.58 o 5 8 0 18.67 14.90 0.29 o 6 8 0 185.38 172.06 10.25 o 1 9 0 171.53 178.09 1.54 o 2 9 0 35.85 42.78 0.35 o 3 9 0 71.54 78.90 0.49 o 4 9 0 6.02 8.80 0.29 o 5 9 0 0.38 0.26 0.23 o 0 10 0 163.14 180.35 2.02 o 1 10 0 30.58 31.65 0.29 o 2 10 0 0.30 0.64 0.24 o 3 10 0 43.45 48.13 1.64 o 4 10 0 0.40 0.49 0.25 o 1 11 0 26.50 9.99 0.61 o 1 0 1 675.19 513.02 3.36 o 2 0 1 515.78 443.77 3.80 o 3 0 1 1082.35 1025.36 4.69 o 4 0 1 10.04 12.01 0.25 o 5 0 1 192.13 196.88 1.88 o 6 0 1 103.40 88.00 0.49 o 7 0 1 322.54 337.74 2.11 o 8 0 1 100.60 104.50 0.61 o 9 0 1 76.09 72.46 2.12 o -9 1 1 7.55 8.61 0.26 o -8 1 1 54.14 58.39 1.49 o -7 1 1 124.37 124.60 1.26 o -6 1 1 24.11 23.37 0.37 o -5 1 1 54.87 56.75 0.65 o -4 1 1 206.74 202.83 1.74 o -3 1 1 123.11 112.76 1.02 o -2 1 1 387.30 326.62 2.73 o -1 1 1 365.33 309.96 5.94 o 0 1 1 444.90 339.40 3.97 o 1 1 1 362.82 307.36 7.08 o 2 1 1 389.64 323.16 3.25 o 3 1 1 123.81 116.65 0.79 o 4 1 1 209.95 205.84 1.46 o 5 1 1 54.42 55.38 0.88 o 6 1 1 23.83 23.01 0.42 o 7 1 1 123.56 124.80 0.91 o 8 1 1 54.67 60.51 0.39 o 9 1 1 7.48 8.50 0.29 o -9 2 1 9.30 9.33 0.34 o -8 2 1 50.74 50.81 0.67 o -7 2 1 30.08 29.35 0.39 o -6 2 1 316.26 339.88 3.37 o -5 2 1 104.28 114.27 2.02 o -4 2 1 1714.13 1862.30 31.30 o -3 2 1 413.77 402.96 3.10 o -2 2 1 206.28 186.96 1.74 o -1 2 1 159.77 121.34 1.13 o 1 2 1 158.22 117.91 1.35 o 2 2 1 208.20 187.68 1.27 o 3 2 1 412.71 408.67 3.09 o 4 2 1 1713.97 1834.62 15.45 o 5 2 1 104.63 113.50 1.32 o 6 2 1 317.80 342.28 3.58 o 7 2 1 29.83 29.10 0.35 o 8 2 1 50.54 51.61 0.64 o 9 2 1 9.20 9.26 0.34 o -9 3 1 11.38 8.69 0.43 o -8 3 1 12.56 12.94 0.28 o -7 3 1 18.82 18.93 0.57 o -6 3 1 206.28 211.12 3.60 o -5 3 1 75.74 82.38 1.22 o -4 3 1 476.47 494.38 6.24 o -3 3 1 636.29 639.19 4.23 o -2 3 1 291.44 281.69 1.63 o -1 3 1 691.18 628.26 5.49 o 0 3 1 140.63 116.25 0.77 o 1 3 1 688.89 614.04 10.84 o 2 3 1 293.03 280.76 2.33 o 3 3 1 637.29 641.82 2.77 o 4 3 1 475.91 489.72 5.32 o 5 3 1 74.70 79.55 1.11 o 6 3 1 206.40 210.05 1.75 o 7 3 1 18.87 18.93 0.30 o 8 3 1 12.67 13.31 0.63 o -8 4 1 5.73 5.10 0.27 o -7 4 1 126.73 133.55 2.04 o -6 4 1 51.83 52.07 0.45 o -5 4 1 159.85 166.82 2.28 o -4 4 1 246.15 263.70 3.42 o -3 4 1 50.96 67.58 1.00 o -2 4 1 980.59 1041.65 3.69 o -1 4 1 272.89 253.27 1.36 o 0 4 1 199.92 182.11 0.72 o 1 4 1 274.72 257.32 2.02 o 2 4 1 978.96 1038.10 12.04 o 3 4 1 50.24 67.26 0.81 o 4 4 1 245.72 270.59 3.60 o 5 4 1 159.08 164.06 2.26 o 6 4 1 50.99 51.42 0.88 o 7 4 1 126.20 135.63 2.06 o 8 4 1 5.65 4.79 0.31 o -8 5 1 27.61 24.29 2.50 o -7 5 1 51.24 51.85 1.11 o -6 5 1 37.00 35.92 0.67 o -5 5 1 51.32 51.82 0.48 o -4 5 1 250.76 268.69 5.15 o -3 5 1 50.43 43.20 0.90 o -2 5 1 905.96 981.96 15.95 o -1 5 1 279.96 279.77 3.60 o 0 5 1 418.75 410.36 3.55 o 1 5 1 278.68 273.66 2.16 o 2 5 1 906.42 963.99 6.95 o 3 5 1 50.20 42.63 0.56 o 4 5 1 250.98 270.71 3.96 o 5 5 1 51.48 52.12 0.42 o 6 5 1 37.53 36.28 0.61 o 7 5 1 51.13 50.06 0.63 o 8 5 1 27.46 26.30 2.37 o -8 6 1 0.23 -0.06 0.41 o -7 6 1 11.94 12.28 0.26 o -6 6 1 106.83 115.96 0.99 o -5 6 1 34.75 31.66 0.35 o -4 6 1 91.89 92.63 0.80 o -3 6 1 132.44 144.93 2.57 o -2 6 1 293.76 310.73 9.65 o -1 6 1 80.91 81.82 1.00 o 0 6 1 522.19 524.99 9.33 o 1 6 1 80.38 81.29 0.66 o 2 6 1 294.09 307.73 4.58 o 3 6 1 133.25 147.04 1.74 o 4 6 1 91.32 93.63 1.33 o 5 6 1 35.32 31.78 0.35 o 6 6 1 106.20 115.57 1.15 o 7 6 1 12.02 12.02 0.26 o 8 6 1 0.21 0.22 0.28 o -7 7 1 50.63 52.21 0.52 o -6 7 1 99.48 102.39 1.48 o -5 7 1 69.20 70.05 0.67 o -4 7 1 122.58 122.99 0.86 o -3 7 1 15.82 13.24 0.29 o -2 7 1 56.21 55.23 0.48 o -1 7 1 49.22 46.71 0.83 o 0 7 1 437.02 445.73 3.96 o 1 7 1 48.75 46.97 0.45 o 2 7 1 56.68 55.51 0.49 o 3 7 1 15.96 14.75 0.64 o 4 7 1 122.14 123.09 0.90 o 5 7 1 69.90 69.73 1.13 o 6 7 1 100.14 106.34 0.68 o 7 7 1 50.65 51.08 2.26 o -6 8 1 10.04 10.79 0.54 o -5 8 1 3.49 2.85 0.25 o -4 8 1 24.59 21.85 0.47 o -3 8 1 130.67 135.11 0.75 o -2 8 1 84.28 83.16 0.67 o -1 8 1 193.49 200.38 1.26 o 0 8 1 974.11 1026.74 8.17 o 1 8 1 191.51 199.65 1.49 o 2 8 1 85.24 87.40 2.00 o 3 8 1 130.16 135.46 1.36 o 4 8 1 24.43 21.85 0.35 o 5 8 1 3.58 3.26 0.26 o 6 8 1 9.81 11.26 0.32 o -5 9 1 1.89 1.48 0.24 o -4 9 1 9.51 9.90 0.30 o -3 9 1 20.20 20.05 0.35 o -2 9 1 6.88 7.85 0.28 o -1 9 1 22.75 22.77 0.42 o 0 9 1 2.08 2.17 0.25 o 1 9 1 23.13 22.76 0.30 o 2 9 1 7.20 8.06 0.30 o 3 9 1 20.65 20.70 0.34 o 4 9 1 9.49 9.84 0.30 o 5 9 1 2.03 1.92 0.24 o -4 10 1 10.20 8.98 0.81 o -3 10 1 0.99 1.16 0.23 o -2 10 1 16.95 16.50 0.25 o -1 10 1 72.16 76.98 0.52 o 0 10 1 48.55 49.45 0.61 o 1 10 1 73.12 78.37 0.33 o 2 10 1 16.93 16.26 0.40 o 3 10 1 1.02 1.30 0.30 o 4 10 1 10.34 9.00 0.50 o 0 11 1 17.42 -0.54 0.54 o 0 0 2 57.50 57.24 2.98 o 1 0 2 1051.38 758.54 21.70 o 3 0 2 169.88 135.49 1.31 o 4 0 2 392.35 403.82 2.44 o 5 0 2 299.10 300.33 3.93 o 6 0 2 34.05 35.83 0.52 o 7 0 2 343.08 356.83 1.64 o 8 0 2 1.29 1.46 0.27 o 9 0 2 27.35 27.85 0.50 o -9 1 2 76.72 75.13 1.26 o -8 1 2 8.56 9.57 0.42 o -7 1 2 312.43 334.35 2.30 o -6 1 2 82.05 84.04 1.18 o -5 1 2 482.79 502.80 3.02 o -4 1 2 308.87 316.15 2.61 o -3 1 2 1125.33 1128.10 19.46 o -2 1 2 597.48 551.89 5.71 o -1 1 2 1443.16 1080.30 11.39 o 0 1 2 333.96 265.40 13.22 o 1 1 2 1444.33 1112.47 46.64 o 2 1 2 596.61 546.92 6.67 o 3 1 2 1124.27 1166.83 11.51 o 4 1 2 309.84 322.35 1.50 o 5 1 2 481.91 516.14 1.67 o 6 1 2 83.05 85.46 1.16 o 7 1 2 312.51 331.23 2.64 o 8 1 2 8.32 9.31 0.41 o 9 1 2 77.03 79.57 0.86 o -9 2 2 20.71 19.07 0.39 o -8 2 2 146.96 150.00 1.46 o -7 2 2 17.77 15.73 0.33 o -6 2 2 606.70 618.77 4.99 o -5 2 2 53.17 55.05 1.11 o -4 2 2 97.53 96.87 2.02 o -3 2 2 453.56 453.21 3.60 o -2 2 2 176.15 150.95 3.57 o -1 2 2 77.52 73.01 1.02 o 0 2 2 158.69 138.82 5.74 o 1 2 2 80.23 72.63 0.58 o 2 2 2 178.25 150.59 4.14 o 3 2 2 449.04 450.16 1.54 o 4 2 2 96.54 97.05 0.92 o 5 2 2 53.36 56.18 0.91 o 6 2 2 609.75 629.30 4.94 o 7 2 2 17.98 16.82 0.39 o 8 2 2 148.32 151.61 1.77 o 9 2 2 20.68 20.25 0.37 o -9 3 2 3.49 1.76 0.36 o -8 3 2 29.12 28.51 0.41 o -7 3 2 97.83 97.24 1.28 o -6 3 2 0.09 0.33 0.32 o -5 3 2 50.19 47.59 0.66 o -4 3 2 106.26 108.86 2.67 o -3 3 2 174.97 171.23 1.76 o -2 3 2 49.63 42.68 0.42 o -1 3 2 93.66 79.12 0.67 o 1 3 2 94.74 82.39 1.70 o 2 3 2 49.62 43.30 0.34 o 3 3 2 173.15 173.83 1.46 o 4 3 2 106.08 108.71 1.43 o 5 3 2 50.67 46.34 1.95 o 6 3 2 0.08 -0.03 0.31 o 7 3 2 98.30 100.63 0.95 o 8 3 2 29.40 30.31 0.39 o 9 3 2 3.47 2.49 0.37 o -8 4 2 34.47 31.02 0.47 o -7 4 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6 2 274.65 291.02 4.21 o -1 6 2 20.66 19.42 0.43 o 0 6 2 59.08 56.86 1.03 o 1 6 2 20.63 18.90 0.28 o 2 6 2 272.16 284.84 2.51 o 3 6 2 18.99 22.49 0.32 o 4 6 2 120.27 129.91 1.45 o 5 6 2 32.21 38.56 0.49 o 6 6 2 37.37 39.34 0.71 o 7 6 2 5.86 5.64 0.30 o -7 7 2 38.02 36.61 1.06 o -6 7 2 36.97 38.76 0.60 o -5 7 2 12.69 14.13 0.26 o -4 7 2 15.15 13.79 0.30 o -3 7 2 51.11 58.31 0.67 o -2 7 2 66.56 68.62 0.52 o -1 7 2 34.40 33.12 0.44 o 0 7 2 48.14 48.71 0.52 o 1 7 2 34.82 34.66 0.36 o 2 7 2 66.00 68.49 0.62 o 3 7 2 51.20 58.52 0.67 o 4 7 2 14.74 13.50 0.32 o 5 7 2 12.78 14.99 0.38 o 6 7 2 37.85 41.39 0.34 o 7 7 2 37.71 36.05 8.71 o -6 8 2 114.17 109.64 2.69 o -5 8 2 10.50 8.94 0.26 o -4 8 2 38.90 40.57 0.31 o -3 8 2 96.78 100.18 0.58 o -2 8 2 212.46 210.33 1.41 o -1 8 2 758.37 788.47 6.32 o 0 8 2 711.66 707.94 7.75 o 1 8 2 758.92 785.27 6.39 o 2 8 2 212.42 212.10 1.37 o 3 8 2 97.46 101.89 0.74 o 4 8 2 38.52 39.97 0.37 o 5 8 2 10.52 9.01 0.29 o 6 8 2 113.78 115.42 0.53 o -5 9 2 1.06 1.07 0.24 o -4 9 2 40.29 44.69 0.53 o -3 9 2 10.47 11.84 0.28 o -2 9 2 6.19 8.53 0.29 o -1 9 2 271.91 276.97 2.45 o 0 9 2 275.77 296.65 2.63 o 1 9 2 271.30 273.07 4.40 o 2 9 2 5.90 8.26 0.30 o 3 9 2 10.47 11.37 0.29 o 4 9 2 40.29 44.63 0.69 o 5 9 2 1.08 0.83 0.29 o -4 10 2 62.57 52.95 5.61 o -3 10 2 1.90 1.91 0.23 o -2 10 2 28.15 25.99 0.31 o -1 10 2 10.28 11.80 0.30 o 0 10 2 460.87 471.34 3.61 o 1 10 2 10.22 11.33 0.24 o 2 10 2 28.54 26.11 5.58 o 3 10 2 1.85 1.89 0.27 o 0 11 2 3.30 2.94 0.46 o 1 0 3 84.05 69.21 0.99 o 3 0 3 39.71 43.13 0.43 o 4 0 3 894.04 886.73 6.51 o 5 0 3 173.32 164.94 2.06 o 6 0 3 328.96 349.17 1.82 o 7 0 3 30.83 30.48 0.37 o 8 0 3 16.84 18.25 0.30 o 9 0 3 46.20 50.34 1.82 o -9 1 3 6.61 7.65 0.26 o -8 1 3 23.40 25.35 0.51 o -7 1 3 43.84 44.54 0.59 o -6 1 3 40.61 37.64 0.40 o -5 1 3 36.57 36.67 0.33 o -4 1 3 294.64 297.54 2.90 o -3 1 3 872.46 839.69 6.93 o 0 1 3 1445.70 1018.05 35.77 o 3 1 3 872.62 833.23 4.01 o 4 1 3 293.86 298.75 2.24 o 5 1 3 36.73 37.71 0.36 o 6 1 3 40.17 36.35 0.38 o 7 1 3 45.02 45.89 0.39 o 8 1 3 23.24 25.43 0.32 o 9 1 3 6.70 8.15 0.33 o -9 2 3 9.42 -0.49 0.49 o -8 2 3 42.28 40.46 0.74 o -7 2 3 157.87 158.35 1.30 o -6 2 3 133.85 127.41 1.79 o -5 2 3 171.62 177.92 1.44 o -4 2 3 316.35 320.82 4.55 o -3 2 3 75.94 74.96 0.72 o -2 2 3 155.45 147.36 1.41 o 0 2 3 489.26 437.19 3.48 o 2 2 3 156.01 149.69 1.14 o 3 2 3 76.91 77.07 0.53 o 4 2 3 317.35 322.50 3.04 o 5 2 3 172.96 183.37 1.53 o 6 2 3 133.58 128.33 0.81 o 7 2 3 159.14 159.95 1.85 o 8 2 3 42.07 41.23 0.64 o 9 2 3 9.27 9.02 0.32 o -9 3 3 11.10 7.38 0.44 o -8 3 3 4.45 5.03 0.23 o -7 3 3 34.81 33.82 0.51 o -6 3 3 66.82 65.41 0.94 o -5 3 3 50.75 54.84 1.88 o -4 3 3 170.57 183.06 3.38 o -3 3 3 802.84 851.20 7.57 o 1 3 3 1303.67 1255.08 30.42 o 3 3 3 802.57 858.78 7.03 o 4 3 3 169.31 181.35 10.60 o 5 3 3 50.56 53.19 0.58 o 6 3 3 67.71 67.66 0.44 o 7 3 3 34.76 33.69 0.55 o 8 3 3 4.54 6.08 0.34 o 9 3 3 11.16 8.71 0.32 o -8 4 3 9.63 11.06 0.39 o -7 4 3 4.68 4.95 0.38 o -6 4 3 0.71 1.01 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