#------------------------------------------------------------------------------ #$Date: 2017-01-14 04:45:05 +0200 (Sat, 14 Jan 2017) $ #$Revision: 190490 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/50/1545034.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_1545034 _cell_angle_alpha 90.000 _cell_angle_beta 93.106 _cell_angle_gamma 90.000 _cell_length_a 9.9869 _cell_length_b 5.3008 _cell_length_c 13.9874 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8103 _cod_data_source_file hb4110Isup2.hkl _cod_data_source_block I _shelx_title ' JTM705_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.86 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 3552.04 3123.15 170.68 o 4 0 0 358.87 399.78 9.19 o 6 0 0 9.08 5.96 0.95 o 8 0 0 2.38 0.65 0.68 o 10 0 0 52.24 42.56 1.85 o 1 1 0 540.79 475.06 8.40 o 2 1 0 835.42 803.48 14.68 o 3 1 0 17.10 17.59 0.52 o 4 1 0 187.21 173.08 2.88 o 5 1 0 362.30 362.81 7.35 o 6 1 0 58.07 56.87 1.34 o 7 1 0 234.48 229.99 3.37 o 8 1 0 22.92 26.78 1.35 o 9 1 0 378.47 349.00 6.80 o 10 1 0 11.02 10.82 0.90 o 11 1 0 42.98 47.10 1.33 o 12 1 0 10.05 9.43 1.30 o 0 2 0 488.92 452.97 14.03 o 1 2 0 185.49 175.68 3.21 o 2 2 0 0.13 -0.17 0.19 o 3 2 0 1259.78 1287.49 19.81 o 4 2 0 332.84 331.73 6.24 o 5 2 0 94.12 99.40 1.59 o 6 2 0 23.38 25.44 0.94 o 7 2 0 95.71 85.92 3.79 o 8 2 0 240.63 251.10 3.96 o 9 2 0 13.53 14.33 0.92 o 10 2 0 56.93 56.79 1.58 o 11 2 0 29.76 32.04 1.00 o 1 3 0 1.36 0.36 0.56 o 2 3 0 462.80 432.38 18.95 o 3 3 0 8.27 11.36 0.72 o 4 3 0 37.38 38.13 0.98 o 5 3 0 74.74 75.07 1.38 o 6 3 0 345.62 342.89 4.72 o 7 3 0 3.42 2.25 0.51 o 8 3 0 1.40 0.12 0.45 o 9 3 0 23.41 20.98 0.82 o 10 3 0 6.26 5.03 0.91 o 0 4 0 505.56 515.67 11.76 o 1 4 0 10.33 12.91 1.15 o 2 4 0 79.70 74.11 1.59 o 3 4 0 103.32 102.31 1.93 o 4 4 0 21.64 20.19 0.91 o 5 4 0 4.40 4.27 0.63 o 6 4 0 25.74 28.60 0.92 o 7 4 0 7.45 7.51 0.70 o 8 4 0 3.29 1.95 0.39 o 9 4 0 4.43 3.11 0.46 o 1 5 0 97.03 105.05 2.17 o 2 5 0 7.51 10.95 1.05 o 3 5 0 90.76 92.86 1.67 o 4 5 0 147.07 152.95 2.55 o 5 5 0 77.54 74.20 1.35 o 6 5 0 0.19 0.41 0.36 o 7 5 0 0.66 1.56 0.89 o 0 6 0 1.93 1.33 0.47 o 1 6 0 51.38 49.21 1.12 o 2 6 0 8.43 8.55 0.55 o 3 6 0 111.75 106.80 1.94 o 4 6 0 38.51 36.94 0.89 o -11 0 1 98.85 112.95 3.12 o -9 0 1 339.40 302.15 5.99 o -7 0 1 412.03 398.11 9.29 o -5 0 1 1297.19 1280.30 27.67 o -3 0 1 6.06 2.56 0.22 o -1 0 1 1883.14 1898.72 40.80 o 1 0 1 147.22 159.95 4.95 o 3 0 1 25.87 19.57 3.28 o 5 0 1 272.54 288.48 9.31 o 7 0 1 212.18 236.96 5.90 o 9 0 1 525.56 487.52 11.31 o 11 0 1 1.48 1.14 0.60 o -12 1 1 1.41 3.29 0.54 o -11 1 1 13.00 18.01 0.83 o -10 1 1 7.59 10.56 0.75 o -9 1 1 93.62 84.98 1.93 o -8 1 1 36.74 31.50 1.19 o -7 1 1 692.31 641.33 9.16 o -6 1 1 42.56 39.15 1.34 o -5 1 1 122.76 135.16 2.39 o -4 1 1 552.85 536.15 8.34 o -3 1 1 201.88 193.48 3.52 o -2 1 1 58.24 55.63 1.10 o -1 1 1 1255.62 1192.59 21.12 o 0 1 1 4906.61 4536.08 82.84 o 1 1 1 195.72 182.25 4.12 o 2 1 1 328.99 290.05 4.53 o 3 1 1 962.93 898.36 20.21 o 4 1 1 54.62 57.81 1.19 o 5 1 1 1073.97 1144.54 20.43 o 6 1 1 159.06 155.14 2.93 o 7 1 1 6.23 9.23 0.80 o 8 1 1 334.97 335.13 5.71 o 9 1 1 11.94 9.66 0.94 o 10 1 1 12.88 18.36 1.46 o 11 1 1 5.15 7.56 0.84 o 12 1 1 3.24 2.02 0.45 o -11 2 1 1.49 1.22 0.38 o -10 2 1 0.47 0.14 0.44 o -9 2 1 1.64 3.73 0.53 o -8 2 1 461.52 484.37 7.09 o -7 2 1 26.53 24.86 1.28 o -6 2 1 368.18 355.71 5.32 o -5 2 1 426.56 417.95 5.35 o -4 2 1 85.78 80.02 1.60 o -3 2 1 4.74 3.73 0.47 o -2 2 1 306.33 332.67 4.72 o -1 2 1 539.20 522.92 11.46 o 0 2 1 471.35 457.35 20.66 o 1 2 1 323.97 354.07 5.56 o 2 2 1 557.38 532.38 8.33 o 3 2 1 272.78 256.03 4.21 o 4 2 1 55.90 56.30 1.87 o 5 2 1 2.43 4.98 0.52 o 6 2 1 51.89 55.82 1.40 o 7 2 1 2.21 2.30 0.57 o 8 2 1 13.45 13.35 0.99 o 9 2 1 0.03 -0.04 0.48 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1618.20 24.71 o 2 2 2 119.29 120.72 2.12 o 3 2 2 208.02 195.06 4.72 o 4 2 2 242.30 254.41 6.09 o 5 2 2 32.43 35.33 1.13 o 6 2 2 0.50 0.33 0.53 o 7 2 2 710.76 709.67 11.39 o 8 2 2 275.74 289.70 5.01 o 9 2 2 46.53 47.33 1.36 o 10 2 2 18.57 21.86 0.95 o 11 2 2 85.67 102.68 2.22 o -10 3 2 1.60 1.02 0.73 o -9 3 2 33.79 32.17 0.85 o -8 3 2 28.49 27.34 0.91 o -7 3 2 81.90 86.11 1.75 o -6 3 2 76.64 72.70 1.43 o -5 3 2 18.93 17.14 0.85 o -4 3 2 85.56 83.84 1.57 o -3 3 2 456.84 453.36 5.99 o -2 3 2 107.96 108.65 2.16 o -1 3 2 974.32 991.32 31.88 o 0 3 2 71.54 71.78 2.89 o 1 3 2 1098.35 1196.05 41.76 o 2 3 2 224.42 245.68 4.86 o 3 3 2 12.06 21.40 1.00 o 4 3 2 1.36 2.08 0.47 o 5 3 2 153.79 162.93 2.54 o 6 3 2 227.07 221.70 3.27 o 7 3 2 1.88 1.86 0.49 o 8 3 2 51.07 56.83 1.53 o 9 3 2 0.60 0.65 0.49 o 10 3 2 15.23 18.06 0.74 o -9 4 2 29.17 29.50 0.78 o -8 4 2 46.32 41.02 0.93 o -7 4 2 402.42 394.97 5.33 o -6 4 2 251.65 270.93 3.56 o -5 4 2 205.65 210.80 3.10 o -4 4 2 3.40 3.07 0.61 o -3 4 2 81.58 77.56 1.60 o -2 4 2 48.74 47.21 1.15 o -1 4 2 482.79 473.66 6.31 o 0 4 2 9.54 9.98 0.90 o 1 4 2 25.41 24.44 0.95 o 2 4 2 0.07 0.27 0.45 o 3 4 2 92.89 102.63 1.80 o 4 4 2 6.69 9.64 0.77 o 5 4 2 0.12 0.82 0.45 o 6 4 2 55.14 56.95 1.45 o 7 4 2 17.45 16.51 0.85 o 8 4 2 61.90 51.54 1.26 o 9 4 2 3.92 2.86 0.40 o -7 5 2 6.30 5.88 0.50 o -6 5 2 18.32 17.70 0.68 o -5 5 2 82.25 75.87 1.35 o -4 5 2 4.62 5.97 0.77 o -3 5 2 0.50 1.84 0.47 o -2 5 2 401.39 433.04 7.08 o -1 5 2 90.91 98.99 2.08 o 0 5 2 89.38 101.32 2.12 o 1 5 2 22.01 24.60 1.02 o 2 5 2 268.33 298.57 4.52 o 3 5 2 25.54 28.48 0.97 o 4 5 2 33.19 38.64 1.02 o 5 5 2 68.72 65.02 1.44 o 6 5 2 0.01 -0.29 0.40 o 7 5 2 8.74 6.59 0.58 o -4 6 2 8.37 10.11 0.95 o -3 6 2 19.12 16.83 0.70 o -2 6 2 0.38 0.78 0.32 o -1 6 2 16.66 17.98 0.69 o 0 6 2 10.61 10.51 0.61 o 1 6 2 33.48 31.24 0.87 o 2 6 2 71.56 71.10 1.43 o 3 6 2 15.58 13.25 0.68 o 4 6 2 11.51 10.85 0.60 o -11 0 3 82.95 88.19 2.09 o -9 0 3 261.33 251.10 5.10 o -7 0 3 40.78 38.94 1.90 o -5 0 3 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4.40 o -6 2 3 4.44 2.95 0.53 o -5 2 3 374.86 365.40 4.56 o -4 2 3 239.51 253.73 5.79 o -3 2 3 42.20 49.91 1.20 o -2 2 3 40.52 39.23 0.97 o -1 2 3 15.06 14.63 0.49 o 0 2 3 1451.53 1386.49 21.20 o 1 2 3 20.52 21.68 0.68 o 2 2 3 111.68 128.39 2.28 o 3 2 3 140.15 142.13 3.60 o 4 2 3 295.75 272.65 6.54 o 5 2 3 139.82 143.81 2.68 o 6 2 3 736.81 742.86 13.01 o 7 2 3 81.10 81.97 1.95 o 8 2 3 39.91 43.17 1.23 o 9 2 3 3.11 5.16 0.67 o 10 2 3 2.97 1.31 0.40 o 11 2 3 0.02 0.35 0.36 o -10 3 3 11.76 13.19 0.78 o -9 3 3 17.17 16.92 0.77 o -8 3 3 13.59 10.39 0.73 o -7 3 3 301.91 309.23 4.36 o -6 3 3 43.98 50.27 1.10 o -5 3 3 19.96 22.11 1.52 o -4 3 3 10.16 13.33 0.84 o -3 3 3 4.11 5.19 0.58 o -2 3 3 328.82 296.07 4.06 o -1 3 3 31.73 34.88 2.96 o 0 3 3 581.58 553.36 14.56 o 1 3 3 0.84 3.39 0.66 o 2 3 3 0.49 0.70 0.52 o 3 3 3 39.80 41.51 1.17 o 4 3 3 66.92 67.00 1.51 o 5 3 3 49.75 48.64 1.22 o 6 3 3 30.48 30.99 1.01 o 7 3 3 7.36 9.38 0.90 o 8 3 3 322.69 357.99 6.90 o 9 3 3 0.64 0.55 0.38 o 10 3 3 1.03 0.10 0.33 o -9 4 3 3.45 4.47 0.50 o -8 4 3 46.06 46.72 0.98 o -7 4 3 18.90 20.56 0.75 o -6 4 3 339.44 332.33 4.25 o -5 4 3 30.45 30.95 0.90 o -4 4 3 198.33 213.61 2.94 o -3 4 3 113.58 111.83 1.91 o -2 4 3 94.11 98.24 1.74 o -1 4 3 140.73 134.11 2.60 o 0 4 3 9.14 7.41 0.90 o 1 4 3 15.60 15.55 0.89 o 2 4 3 93.16 101.56 1.78 o 3 4 3 502.51 494.00 6.60 o 4 4 3 26.94 24.01 0.96 o 5 4 3 34.78 34.78 1.10 o 6 4 3 56.49 60.38 1.49 o 7 4 3 0.00 0.69 0.93 o 8 4 3 11.21 12.92 1.75 o 9 4 3 76.02 77.75 1.70 o -7 5 3 19.79 16.12 0.60 o -6 5 3 81.62 80.80 1.48 o -5 5 3 50.96 52.88 1.06 o -4 5 3 16.25 15.66 0.68 o -3 5 3 95.74 102.41 1.75 o -2 5 3 117.26 130.05 2.51 o -1 5 3 183.59 199.57 3.56 o 0 5 3 16.87 21.23 1.00 o 1 5 3 21.83 22.64 1.01 o 2 5 3 102.91 115.39 2.07 o 3 5 3 106.01 108.18 2.16 o 4 5 3 57.68 54.88 1.34 o 5 5 3 1.37 0.80 0.39 o 6 5 3 5.54 5.73 0.78 o 7 5 3 7.45 7.61 0.73 o -4 6 3 13.79 13.82 0.71 o -3 6 3 58.69 56.93 1.17 o -2 6 3 69.15 64.56 1.31 o -1 6 3 0.29 -0.18 0.32 o 0 6 3 31.31 26.00 0.82 o 1 6 3 64.71 62.92 1.32 o 2 6 3 16.30 14.55 0.70 o 3 6 3 7.56 8.14 0.61 o 4 6 3 6.45 8.38 0.77 o -12 0 4 6.44 8.00 1.35 o -10 0 4 73.48 69.31 2.04 o -8 0 4 263.28 269.43 6.68 o -6 0 4 282.71 256.04 7.24 o -4 0 4 543.65 477.26 15.38 o 0 0 4 13423.47 15091.42 458.18 o 2 0 4 64.78 65.71 1.62 o 4 0 4 65.85 66.15 1.97 o 6 0 4 141.34 131.54 3.72 o 8 0 4 269.79 266.50 6.60 o 10 0 4 9.33 9.97 1.05 o -11 1 4 61.15 67.75 1.26 o -10 1 4 78.56 75.99 1.62 o -9 1 4 158.43 154.81 2.93 o -8 1 4 568.59 597.08 7.88 o -7 1 4 129.40 131.64 2.00 o -6 1 4 86.69 82.86 1.58 o -5 1 4 489.29 445.16 43.37 o -4 1 4 104.30 101.18 2.10 o -3 1 4 197.68 224.78 5.63 o -2 1 4 355.52 359.67 11.13 o -1 1 4 31.45 30.77 0.57 o 0 1 4 11965.84 12535.87 219.97 o 1 1 4 401.53 401.24 6.22 o 2 1 4 886.58 810.20 11.17 o 3 1 4 75.51 70.55 1.95 o 4 1 4 637.08 664.23 12.53 o 5 1 4 128.69 132.63 5.21 o 6 1 4 58.51 53.76 1.58 o 7 1 4 0.03 -0.50 0.50 o 8 1 4 1.14 0.98 0.53 o 9 1 4 211.72 211.26 3.80 o 10 1 4 20.33 17.70 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