#------------------------------------------------------------------------------ #$Date: 2017-03-11 09:13:42 +0200 (Sat, 11 Mar 2017) $ #$Revision: 194186 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/55/1545554.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_1545554 _cell_angle_alpha 90.000 _cell_angle_beta 110.372 _cell_angle_gamma 90.000 _cell_length_a 5.8740 _cell_length_b 21.0774 _cell_length_c 5.9744 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8221 _cod_data_source_file su4139Isup2.hkl _cod_data_source_block I _shelx_title ' TCD595b_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 71.49 _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 0 996.55 1047.37 35.68 o 4 0 0 0.76 1.06 0.36 o 6 0 0 20.53 24.52 0.95 o 1 1 0 4071.52 4823.68 87.17 o 2 1 0 323.23 361.79 7.94 o 3 1 0 4.34 5.90 0.55 o 4 1 0 39.59 38.41 1.08 o 5 1 0 28.55 28.66 0.56 o 6 1 0 17.78 18.64 0.49 o 1 2 0 578.94 569.11 9.66 o 2 2 0 136.14 132.85 2.80 o 3 2 0 18.16 23.05 0.85 o 4 2 0 81.00 91.74 1.95 o 5 2 0 115.03 123.47 2.02 o 6 2 0 4.48 4.38 0.23 o 1 3 0 401.05 504.99 8.61 o 2 3 0 58.65 56.11 1.24 o 3 3 0 565.76 586.25 12.92 o 4 3 0 126.34 134.71 2.74 o 5 3 0 14.41 18.57 0.48 o 6 3 0 12.49 11.83 0.38 o 1 4 0 965.72 1091.70 19.82 o 2 4 0 405.75 405.75 7.06 o 3 4 0 336.30 396.14 8.12 o 4 4 0 63.81 77.13 1.70 o 5 4 0 236.79 271.59 4.74 o 6 4 0 4.99 4.09 0.21 o 1 5 0 1601.23 1589.92 28.84 o 2 5 0 3.16 7.71 0.52 o 3 5 0 150.71 165.49 3.62 o 4 5 0 8.82 11.82 0.47 o 5 5 0 6.49 7.15 0.28 o 6 5 0 1.39 1.19 0.20 o 1 6 0 152.93 117.98 1.97 o 2 6 0 23.41 23.03 0.88 o 3 6 0 377.78 360.39 7.43 o 4 6 0 89.75 86.81 1.80 o 5 6 0 181.09 154.62 2.77 o 6 6 0 46.55 45.08 0.95 o 1 7 0 165.62 131.13 3.06 o 2 7 0 1.58 4.14 0.28 o 3 7 0 153.05 148.71 3.59 o 4 7 0 202.50 184.54 3.71 o 5 7 0 70.14 67.70 1.19 o 6 7 0 2.11 2.33 0.36 o 0 8 0 81.24 126.02 3.80 o 1 8 0 46.82 31.07 0.81 o 2 8 0 8.26 13.40 0.43 o 3 8 0 93.01 100.97 2.55 o 4 8 0 0.45 0.28 0.19 o 5 8 0 227.44 229.57 4.05 o 6 8 0 35.49 36.25 0.92 o 1 9 0 13.74 11.39 0.40 o 2 9 0 0.22 0.24 0.17 o 3 9 0 9.14 8.34 0.52 o 4 9 0 13.44 12.93 1.29 o 5 9 0 2.18 1.04 0.18 o 6 9 0 0.06 0.68 0.18 o 0 10 0 3248.35 3122.90 105.95 o 1 10 0 965.57 903.99 16.53 o 2 10 0 454.10 428.74 7.54 o 3 10 0 52.35 45.63 1.20 o 4 10 0 18.03 15.66 0.69 o 5 10 0 13.15 15.16 0.43 o 6 10 0 92.75 83.96 1.91 o 1 11 0 190.62 210.22 4.12 o 2 11 0 1037.13 997.41 17.16 o 3 11 0 31.94 30.16 0.86 o 4 11 0 106.14 94.95 1.78 o 5 11 0 79.50 79.45 2.05 o 6 11 0 33.66 17.80 1.50 o 0 12 0 322.40 349.09 12.58 o 1 12 0 19.47 21.30 0.61 o 2 12 0 6.87 6.74 0.37 o 3 12 0 47.74 45.04 1.12 o 4 12 0 20.08 16.05 0.48 o 5 12 0 1.45 2.13 0.20 o 1 13 0 43.59 43.03 1.06 o 2 13 0 48.29 42.97 1.10 o 3 13 0 40.48 33.26 1.03 o 4 13 0 8.20 8.84 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512.10 8.77 o 2 2 1 488.24 600.16 13.10 o 3 2 1 251.79 301.34 6.24 o 4 2 1 513.42 517.28 10.37 o 5 2 1 18.68 18.80 0.44 o 6 2 1 9.03 9.60 0.72 o -6 3 1 6.65 5.76 0.29 o -5 3 1 52.55 52.68 1.00 o -4 3 1 33.81 31.23 1.01 o -3 3 1 44.19 51.86 1.38 o -2 3 1 339.51 275.90 4.85 o -1 3 1 1198.50 1361.84 23.08 o 0 3 1 185.74 173.37 3.88 o 1 3 1 975.43 1191.42 20.29 o 2 3 1 95.83 115.26 2.56 o 3 3 1 40.27 43.04 1.12 o 4 3 1 33.12 42.23 1.00 o 5 3 1 37.41 41.09 0.82 o 6 3 1 1.24 0.77 0.22 o -6 4 1 12.52 10.57 0.42 o -5 4 1 0.83 0.99 0.17 o -4 4 1 0.59 2.17 0.32 o -3 4 1 228.57 264.94 5.58 o -2 4 1 146.75 153.99 2.83 o -1 4 1 83.00 85.47 1.59 o 0 4 1 1002.42 1141.09 20.75 o 1 4 1 29.29 18.96 0.55 o 2 4 1 18.64 18.01 0.62 o 3 4 1 24.96 23.40 0.74 o 4 4 1 4.24 7.60 0.40 o 5 4 1 1.19 0.45 0.16 o 6 4 1 4.70 4.62 0.46 o -6 5 1 22.94 28.72 0.64 o -5 5 1 16.32 10.31 0.37 o -4 5 1 320.28 318.10 6.71 o -3 5 1 221.02 272.57 6.32 o -2 5 1 3480.79 3694.34 58.84 o -1 5 1 777.76 835.59 12.78 o 0 5 1 64.63 68.14 1.56 o 1 5 1 142.20 124.27 2.66 o 2 5 1 209.69 248.26 4.82 o 3 5 1 60.43 57.49 1.40 o 4 5 1 581.06 566.87 16.01 o 5 5 1 12.69 10.89 0.40 o 6 5 1 137.50 143.03 3.55 o -6 6 1 23.24 22.92 0.55 o -5 6 1 1.03 0.64 0.18 o -4 6 1 0.16 0.40 0.20 o -3 6 1 339.04 386.95 8.61 o -2 6 1 784.76 866.00 14.82 o -1 6 1 6.38 6.12 0.29 o 0 6 1 904.22 763.68 16.52 o 1 6 1 186.43 153.13 2.80 o 2 6 1 85.51 71.91 1.65 o 3 6 1 117.48 128.83 2.93 o 4 6 1 121.99 100.05 2.28 o 5 6 1 23.36 22.31 0.68 o 6 6 1 27.26 28.97 0.86 o -6 7 1 34.70 37.20 0.77 o -5 7 1 39.15 35.60 0.75 o -4 7 1 6.46 7.74 0.41 o -3 7 1 26.60 23.23 0.72 o -2 7 1 169.98 227.10 4.09 o -1 7 1 272.93 212.82 3.83 o 0 7 1 4.33 2.08 0.30 o 1 7 1 8.27 7.37 0.42 o 2 7 1 15.29 11.14 0.56 o 3 7 1 2.50 1.51 0.34 o 4 7 1 17.85 18.30 0.46 o 5 7 1 15.71 13.86 0.38 o 6 7 1 1.59 4.31 0.84 o -6 8 1 1.59 1.55 0.16 o -5 8 1 29.29 31.21 0.72 o -4 8 1 4.15 5.39 0.48 o -3 8 1 13.18 16.19 0.59 o -2 8 1 265.84 279.29 5.00 o -1 8 1 279.46 237.92 4.60 o 0 8 1 96.45 89.43 2.03 o 1 8 1 1.28 1.15 0.21 o 2 8 1 1.96 2.17 0.38 o 3 8 1 30.59 24.24 0.89 o 4 8 1 119.12 100.57 1.67 o 5 8 1 12.82 11.02 0.39 o -6 9 1 9.67 13.31 0.40 o -5 9 1 6.38 5.01 0.26 o -4 9 1 21.33 14.45 0.85 o -3 9 1 22.98 30.61 0.90 o -2 9 1 20.76 20.49 0.61 o -1 9 1 1534.91 1548.79 28.17 o 0 9 1 511.29 491.47 9.09 o 1 9 1 53.65 52.54 1.20 o 2 9 1 85.20 87.36 2.56 o 3 9 1 16.81 16.80 0.61 o 4 9 1 5.34 5.80 0.30 o 5 9 1 102.24 101.17 1.98 o -6 10 1 6.22 5.33 0.28 o -5 10 1 28.69 30.54 0.68 o -4 10 1 0.40 0.53 0.21 o -3 10 1 64.94 56.52 1.41 o -2 10 1 83.02 94.87 1.93 o -1 10 1 902.31 877.47 17.49 o 0 10 1 14.54 14.89 0.51 o 1 10 1 50.67 52.64 1.22 o 2 10 1 2.93 2.54 0.29 o 3 10 1 37.28 36.33 1.15 o 4 10 1 66.22 56.58 1.22 o 5 10 1 59.70 55.32 1.15 o -6 11 1 44.06 43.35 1.08 o -5 11 1 31.57 35.12 0.77 o -4 11 1 20.21 17.30 0.96 o -3 11 1 0.06 0.05 0.15 o -2 11 1 38.60 32.94 0.79 o -1 11 1 83.72 81.55 2.03 o 0 11 1 70.93 73.13 1.62 o 1 11 1 334.51 309.76 5.50 o 2 11 1 142.87 123.94 2.88 o 3 11 1 169.84 145.12 4.17 o 4 11 1 60.07 51.02 1.22 o 5 11 1 0.59 0.76 0.18 o -6 12 1 12.32 14.67 0.80 o -5 12 1 9.88 6.10 0.30 o -4 12 1 120.02 124.84 2.28 o -3 12 1 17.75 14.96 0.57 o -2 12 1 19.36 15.35 0.52 o -1 12 1 136.57 133.92 3.11 o 0 12 1 0.08 0.48 0.18 o 1 12 1 113.12 109.62 2.14 o 2 12 1 118.70 114.54 2.73 o 3 12 1 676.16 551.07 63.67 o 4 12 1 0.63 0.95 0.23 o 5 12 1 2.92 3.66 0.26 o -6 13 1 2.91 3.06 0.34 o -5 13 1 19.18 23.03 0.65 o -4 13 1 112.67 101.51 1.88 o -3 13 1 80.64 73.05 1.61 o -2 13 1 37.63 33.60 1.00 o -1 13 1 241.55 248.52 6.60 o 0 13 1 7.41 4.93 0.32 o 1 13 1 105.01 98.86 2.09 o 2 13 1 319.63 309.86 9.40 o 3 13 1 116.46 110.95 2.07 o 4 13 1 92.47 77.77 1.63 o 5 13 1 3.65 4.16 0.28 o -5 14 1 0.84 0.88 0.20 o -4 14 1 29.10 29.40 0.74 o -3 14 1 0.25 0.26 0.22 o -2 14 1 3.82 4.04 0.36 o -1 14 1 0.27 0.61 0.36 o 0 14 1 1.88 0.93 0.28 o 1 14 1 24.04 22.86 0.76 o 2 14 1 14.39 18.54 0.75 o 3 14 1 16.91 14.55 0.43 o 4 14 1 4.76 3.55 0.22 o 5 14 1 5.27 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0.02 0.23 0.30 o -2 24 1 0.00 0.08 0.17 o -1 24 1 7.23 9.81 0.42 o 0 24 1 21.16 20.92 0.58 o 1 24 1 0.27 -0.05 0.15 o -1 25 1 17.23 19.60 1.17 o 0 25 1 0.49 1.18 0.19 o -6 0 2 64.93 60.59 1.83 o -4 0 2 1.53 2.39 0.56 o -2 0 2 662.65 644.96 40.60 o 0 0 2 63.26 88.34 3.17 o 2 0 2 907.42 1040.66 35.80 o 4 0 2 1.11 0.92 0.25 o -7 1 2 12.86 13.33 0.54 o -6 1 2 34.04 39.74 0.87 o -5 1 2 1.41 2.97 0.47 o -4 1 2 17.86 19.74 0.91 o -3 1 2 91.70 71.94 1.28 o -2 1 2 0.01 2.24 0.37 o -1 1 2 3605.27 3575.82 69.87 o 0 1 2 68.25 72.04 1.71 o 1 1 2 63.66 70.31 1.82 o 2 1 2 23.49 34.23 1.29 o 3 1 2 17.06 14.33 0.76 o 4 1 2 95.69 92.47 1.58 o 5 1 2 20.27 22.75 0.58 o -7 2 2 6.29 7.79 0.39 o -6 2 2 44.08 50.45 1.19 o -5 2 2 26.98 25.60 1.15 o -4 2 2 207.56 211.81 5.03 o -3 2 2 176.60 186.56 3.06 o -2 2 2 25.68 29.54 0.84 o -1 2 2 316.88 445.59 10.93 o 0 2 2 12.80 7.47 0.39 o 1 2 2 216.81 254.39 5.75 o 2 2 2 18.17 28.02 1.17 o 3 2 2 63.30 72.50 2.01 o 4 2 2 22.62 22.97 0.54 o 5 2 2 4.93 5.18 0.24 o -7 3 2 18.07 16.04 0.59 o -6 3 2 156.23 164.64 4.17 o -5 3 2 237.73 217.20 4.51 o -4 3 2 117.35 116.19 2.97 o -3 3 2 101.12 88.40 1.79 o -2 3 2 552.35 531.83 9.85 o -1 3 2 388.82 348.01 7.06 o 0 3 2 4.44 5.36 0.48 o 1 3 2 217.74 250.33 6.36 o 2 3 2 493.35 591.89 15.13 o 3 3 2 3.68 9.86 0.69 o 4 3 2 4.40 3.08 0.21 o 5 3 2 108.67 117.36 2.69 o -7 4 2 3.59 4.91 0.37 o -6 4 2 22.78 24.38 0.80 o -5 4 2 48.17 39.37 0.90 o -4 4 2 93.75 87.26 2.17 o -3 4 2 20.14 23.92 0.66 o -2 4 2 11.90 7.73 0.65 o -1 4 2 165.03 112.33 2.51 o 0 4 2 213.02 195.70 5.09 o 1 4 2 165.28 184.82 4.33 o 2 4 2 272.10 303.78 6.33 o 3 4 2 118.00 136.76 3.47 o 4 4 2 19.80 15.55 0.57 o 5 4 2 126.61 136.94 3.10 o -6 5 2 1.85 3.59 0.27 o -5 5 2 0.07 0.27 0.18 o -4 5 2 3.35 3.26 0.48 o -3 5 2 116.33 127.11 2.47 o -2 5 2 127.32 151.85 2.49 o -1 5 2 467.77 456.88 8.53 o 0 5 2 18.37 14.98 0.76 o 1 5 2 12.07 14.62 0.69 o 2 5 2 9.71 13.89 0.62 o 3 5 2 220.00 197.78 4.63 o 4 5 2 8.41 8.80 0.46 o 5 5 2 23.54 25.69 0.86 o -6 6 2 18.77 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