#------------------------------------------------------------------------------ #$Date: 2016-08-27 04:51:17 +0300 (Sat, 27 Aug 2016) $ #$Revision: 186050 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/39/1543984.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_1543984 _cell_angle_alpha 90.000 _cell_angle_beta 106.591 _cell_angle_gamma 90.000 _cell_length_a 11.6245 _cell_length_b 6.9130 _cell_length_c 13.7792 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bt4023Isup2.hkl _cod_data_source_block I _shelx_title ' in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.05 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 2867.29 2859.73 16.92 o 3 0 0 5477.53 5433.03 31.74 o 4 0 0 720.83 698.29 4.41 o 5 0 0 3467.96 3572.66 20.17 o 6 0 0 528.98 545.16 4.14 o 7 0 0 423.52 412.52 3.78 o 8 0 0 60.69 51.68 1.55 o 9 0 0 5.00 2.73 0.76 o 10 0 0 168.30 167.49 3.59 o 11 0 0 73.28 80.35 3.97 o 12 0 0 31.49 37.15 6.41 o 13 0 0 13.45 18.87 2.51 o 1 1 0 1268.28 1252.88 6.21 o 2 1 0 2095.06 2040.99 9.57 o 3 1 0 4883.58 4815.96 21.67 o 4 1 0 722.70 775.63 3.68 o 5 1 0 776.87 788.21 3.69 o 6 1 0 115.13 99.61 0.97 o 7 1 0 49.88 54.30 1.09 o 8 1 0 29.04 25.13 0.75 o 9 1 0 115.00 117.35 1.50 o 10 1 0 21.90 18.77 1.12 o 11 1 0 20.54 19.47 1.31 o 12 1 0 93.46 105.63 3.47 o 13 1 0 0.12 3.62 1.27 o 0 2 0 937.07 963.34 6.24 o 1 2 0 300.08 302.84 1.66 o 2 2 0 2.13 2.97 0.27 o 3 2 0 336.70 314.69 2.02 o 4 2 0 976.34 971.35 4.95 o 5 2 0 731.69 760.81 4.43 o 6 2 0 436.28 422.53 2.77 o 7 2 0 435.90 436.10 3.21 o 8 2 0 122.90 117.48 1.59 o 9 2 0 40.30 38.72 1.13 o 10 2 0 6.95 5.72 0.88 o 11 2 0 76.33 85.16 2.70 o 12 2 0 50.82 57.00 2.42 o 1 3 0 1735.49 1771.45 8.26 o 2 3 0 591.58 592.44 3.22 o 3 3 0 824.37 843.13 4.90 o 4 3 0 127.73 120.91 1.26 o 5 3 0 0.29 1.09 0.23 o 6 3 0 704.44 699.73 6.08 o 7 3 0 74.55 74.79 1.24 o 8 3 0 19.40 14.42 0.72 o 9 3 0 397.47 414.44 4.40 o 10 3 0 2.70 2.81 1.01 o 11 3 0 70.51 65.29 2.45 o 12 3 0 9.44 13.41 1.58 o 0 4 0 745.49 698.10 6.21 o 1 4 0 214.99 207.23 1.79 o 2 4 0 81.75 100.90 1.13 o 3 4 0 273.04 283.94 2.24 o 4 4 0 713.89 738.10 5.53 o 5 4 0 3.30 2.42 0.32 o 6 4 0 397.87 385.16 3.81 o 7 4 0 290.72 272.79 4.50 o 8 4 0 0.50 -0.46 0.71 o 9 4 0 21.89 23.26 1.48 o 10 4 0 2.76 0.83 0.95 o 11 4 0 65.94 80.64 3.55 o 1 5 0 2.01 1.56 0.48 o 2 5 0 29.78 27.87 0.94 o 3 5 0 1.11 0.12 0.40 o 4 5 0 90.13 87.00 1.19 o 5 5 0 96.90 88.90 1.43 o 6 5 0 4.44 4.02 0.59 o 7 5 0 55.79 47.98 2.17 o 8 5 0 27.32 22.68 1.51 o 9 5 0 1.06 0.77 1.02 o 10 5 0 53.20 57.70 3.06 o 0 6 0 151.53 138.90 2.65 o 1 6 0 18.99 18.02 0.91 o 2 6 0 0.18 -0.81 0.54 o 3 6 0 69.01 64.07 1.92 o 4 6 0 43.94 41.39 1.65 o 5 6 0 35.73 28.79 1.40 o 6 6 0 0.00 -0.66 0.69 o 7 6 0 133.95 144.01 3.14 o 8 6 0 87.86 94.23 2.74 o 9 6 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5 1 103.03 108.63 2.16 o -7 5 1 2.10 1.63 0.74 o -6 5 1 325.97 323.98 3.46 o -5 5 1 0.91 0.18 0.42 o -4 5 1 135.63 137.12 1.71 o -3 5 1 387.48 390.85 3.23 o -2 5 1 94.05 96.00 1.52 o -1 5 1 44.90 39.08 1.00 o 0 5 1 66.83 65.55 1.14 o 1 5 1 119.36 121.14 1.59 o 2 5 1 52.72 52.55 1.24 o 3 5 1 55.39 53.48 1.23 o 4 5 1 223.95 228.21 2.28 o 5 5 1 7.15 4.97 1.31 o 6 5 1 55.24 61.19 3.43 o 7 5 1 0.03 0.02 0.87 o 8 5 1 108.14 118.41 3.64 o 9 5 1 1.23 1.33 1.44 o 10 5 1 18.73 19.28 2.24 o -9 6 1 6.02 3.34 1.43 o -8 6 1 6.63 5.77 1.13 o -7 6 1 5.03 4.24 0.92 o -6 6 1 5.74 3.73 0.85 o -5 6 1 38.68 33.09 1.58 o -4 6 1 22.81 18.12 1.20 o -3 6 1 10.47 5.00 0.78 o -2 6 1 80.78 76.29 1.55 o -1 6 1 7.08 5.38 0.73 o 0 6 1 0.22 -0.89 0.59 o 1 6 1 7.53 5.45 0.69 o 2 6 1 49.84 49.86 1.69 o 3 6 1 81.97 85.07 2.17 o 4 6 1 91.80 96.16 2.15 o 5 6 1 13.30 11.29 0.95 o 6 6 1 6.33 4.89 0.54 o 7 6 1 4.22 4.74 0.95 o 8 6 1 0.00 2.59 1.33 o -7 7 1 42.97 45.20 1.76 o -6 7 1 10.32 10.92 1.22 o -5 7 1 36.00 32.93 1.68 o -4 7 1 9.74 10.96 1.16 o -3 7 1 66.09 64.48 2.52 o -2 7 1 35.71 28.30 1.50 o -1 7 1 28.32 27.98 1.47 o 0 7 1 6.73 3.25 1.00 o 1 7 1 1.39 -1.34 0.89 o 2 7 1 58.13 52.72 2.05 o 3 7 1 63.16 65.47 3.94 o 4 7 1 5.85 5.87 1.08 o 5 7 1 1.30 1.29 0.87 o 6 7 1 26.73 21.88 1.60 o -3 8 1 0.15 -0.04 1.13 o -2 8 1 13.67 12.01 1.67 o -1 8 1 0.16 -1.18 1.33 o 0 8 1 0.16 0.51 1.40 o 1 8 1 20.38 15.20 1.65 o 2 8 1 6.05 5.35 1.48 o -13 0 2 1.76 1.69 1.80 o -12 0 2 35.34 30.16 2.58 o -11 0 2 179.62 199.52 4.22 o -10 0 2 718.03 729.39 7.06 o -9 0 2 116.83 107.23 2.14 o -8 0 2 91.03 102.87 2.00 o -7 0 2 3359.06 3458.94 25.21 o -6 0 2 1411.60 1375.60 10.73 o -5 0 2 220.63 233.46 2.17 o -4 0 2 429.07 380.62 2.95 o -3 0 2 7098.54 7016.30 47.17 o -2 0 2 2611.35 2701.65 17.74 o -1 0 2 5446.19 4986.43 33.42 o 0 0 2 942.23 976.16 7.99 o 1 0 2 5.07 4.89 0.53 o 2 0 2 4.42 1.39 0.30 o 3 0 2 534.56 506.48 4.43 o 4 0 2 704.33 696.82 5.17 o 5 0 2 1468.45 1594.62 12.81 o 6 0 2 32.02 44.56 1.55 o 7 0 2 1056.20 1041.33 8.65 o 8 0 2 1087.84 1084.31 11.57 o 9 0 2 60.87 62.03 1.71 o 10 0 2 133.05 135.02 4.11 o 11 0 2 43.73 45.32 3.71 o 12 0 2 80.16 98.64 8.42 o -13 1 2 32.42 26.71 1.96 o -12 1 2 53.63 52.58 2.68 o -11 1 2 7.66 8.21 1.12 o -10 1 2 5.92 3.67 0.74 o -9 1 2 41.70 35.07 1.13 o -8 1 2 287.45 292.55 2.38 o -7 1 2 171.68 179.53 1.68 o -6 1 2 746.25 795.68 4.18 o -5 1 2 537.49 523.99 2.81 o -4 1 2 2530.96 2636.22 11.39 o -3 1 2 7919.76 7660.73 33.85 o -2 1 2 6143.22 5849.10 35.46 o -1 1 2 142.72 148.89 1.32 o 0 1 2 157.75 163.48 1.03 o 1 1 2 64.40 59.80 0.63 o 2 1 2 3.44 2.73 0.21 o 3 1 2 481.32 479.81 2.82 o 4 1 2 101.70 98.64 0.91 o 5 1 2 654.23 668.03 3.95 o 6 1 2 39.41 33.22 0.72 o 7 1 2 163.56 164.20 1.73 o 8 1 2 7.57 5.29 0.55 o 9 1 2 48.62 44.19 1.26 o 10 1 2 55.75 56.73 1.73 o 11 1 2 278.84 287.12 4.49 o 12 1 2 6.50 11.04 1.41 o -13 2 2 6.99 4.05 1.39 o -12 2 2 2.20 -1.57 1.05 o -11 2 2 9.25 9.89 1.08 o -10 2 2 0.28 -0.91 0.91 o -9 2 2 4.08 2.46 0.57 o -8 2 2 0.39 0.27 0.46 o -7 2 2 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519.07 494.66 8.48 o 7 3 2 468.85 466.42 5.58 o 8 3 2 133.50 136.48 1.98 o 9 3 2 381.57 389.52 6.01 o 10 3 2 211.07 222.28 7.07 o 11 3 2 108.58 103.44 3.12 o -11 4 2 294.57 317.38 5.62 o -10 4 2 273.27 272.30 4.36 o -9 4 2 4.08 4.76 1.08 o -8 4 2 86.02 73.22 2.57 o -7 4 2 1.05 0.40 0.34 o -6 4 2 677.16 666.08 4.90 o -5 4 2 8.54 7.36 0.57 o -4 4 2 17.83 13.30 0.67 o -3 4 2 126.61 117.10 1.51 o -2 4 2 34.00 21.53 0.74 o -1 4 2 101.90 105.70 1.35 o 0 4 2 2.61 6.96 0.46 o 1 4 2 0.09 1.37 0.33 o 2 4 2 31.49 38.19 0.69 o 3 4 2 0.21 -0.42 0.42 o 4 4 2 1138.33 1131.22 9.32 o 5 4 2 9.84 10.00 0.84 o 6 4 2 212.79 206.58 4.04 o 7 4 2 236.84 232.95 4.45 o 8 4 2 52.26 49.68 2.55 o 9 4 2 0.01 -1.67 1.11 o 10 4 2 38.17 34.32 2.39 o -10 5 2 1.06 0.85 1.00 o -9 5 2 13.00 14.82 1.46 o -8 5 2 3.34 1.51 1.07 o -7 5 2 16.77 13.96 1.32 o -6 5 2 0.03 -0.77 0.51 o -5 5 2 8.99 4.15 0.62 o -4 5 2 0.06 -0.81 0.54 o -3 5 2 0.02 -1.04 0.69 o -2 5 2 4.32 1.80 0.53 o -1 5 2 141.43 156.27 1.75 o 0 5 2 35.35 36.32 0.94 o 1 5 2 118.17 121.24 1.55 o 2 5 2 11.50 10.54 0.62 o 3 5 2 146.02 145.81 2.00 o 4 5 2 991.65 1006.91 6.67 o 5 5 2 156.60 164.74 3.67 o 6 5 2 80.71 77.83 1.79 o 7 5 2 6.57 5.47 1.39 o 8 5 2 12.82 8.23 1.76 o 9 5 2 48.24 49.08 2.84 o -9 6 2 4.68 1.47 1.22 o -8 6 2 0.14 -1.05 0.83 o -7 6 2 40.87 44.24 1.75 o -6 6 2 18.02 18.90 1.28 o -5 6 2 0.33 -1.14 0.76 o -4 6 2 79.24 77.92 2.16 o -3 6 2 44.78 54.13 1.52 o -2 6 2 4.09 2.43 0.68 o -1 6 2 4.72 4.46 0.67 o 0 6 2 95.59 93.14 1.70 o 1 6 2 305.74 312.44 3.13 o 2 6 2 1.64 3.13 0.98 o 3 6 2 388.78 392.44 4.45 o 4 6 2 28.80 30.55 1.43 o 5 6 2 4.79 2.32 0.62 o 6 6 2 58.92 64.80 2.08 o 7 6 2 0.35 -1.72 1.36 o 8 6 2 77.01 89.54 4.02 o -7 7 2 22.54 21.19 1.45 o -6 7 2 0.07 0.29 1.03 o -5 7 2 130.57 150.05 3.13 o -4 7 2 8.64 8.67 1.22 o -3 7 2 5.64 7.29 1.12 o -2 7 2 128.02 129.27 2.71 o -1 7 2 0.86 1.06 0.92 o 0 7 2 4.85 2.25 0.98 o 1 7 2 33.07 34.02 1.60 o 2 7 2 0.01 0.52 0.93 o 3 7 2 78.26 84.92 2.46 o 4 7 2 7.72 6.61 1.02 o 5 7 2 22.72 21.40 1.66 o 6 7 2 47.62 43.51 2.84 o -3 8 2 10.32 8.42 1.52 o -2 8 2 35.43 32.72 2.18 o -1 8 2 8.75 4.53 1.49 o 0 8 2 6.18 5.58 1.43 o 1 8 2 0.11 -0.05 1.20 o 2 8 2 0.01 -1.69 1.18 o -13 1 3 22.15 19.87 1.86 o -12 1 3 74.26 76.89 2.48 o -11 1 3 0.59 -0.83 0.92 o -10 1 3 131.00 133.48 2.04 o -9 1 3 461.92 474.77 4.01 o -8 1 3 178.54 192.60 2.07 o -7 1 3 843.63 821.08 5.09 o -6 1 3 129.80 118.48 1.42 o -5 1 3 0.39 -0.35 0.23 o -4 1 3 42.53 36.13 0.58 o -3 1 3 10.93 16.42 0.77 o -2 1 3 8592.47 8042.91 38.38 o -1 1 3 2942.06 2951.79 14.19 o 0 1 3 1112.62 1101.64 5.83 o 1 1 3 1039.61 1031.22 6.14 o 2 1 3 122.38 113.18 1.07 o 3 1 3 1598.40 1740.74 9.94 o 4 1 3 1647.07 1638.15 8.63 o 5 1 3 1404.52 1453.83 7.47 o 6 1 3 394.11 390.25 2.74 o 7 1 3 131.69 131.51 1.58 o 8 1 3 128.72 114.91 1.59 o 9 1 3 207.17 214.52 2.89 o 10 1 3 33.24 31.88 1.58 o 11 1 3 30.01 30.91 1.74 o 12 1 3 60.34 74.02 3.71 o -13 2 3 27.34 22.29 1.88 o -12 2 3 100.74 105.56 2.84 o -11 2 3 108.79 120.88 2.76 o -10 2 3 4.51 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