#------------------------------------------------------------------------------ #$Date: 2021-01-30 08:09:20 +0200 (Sat, 30 Jan 2021) $ #$Revision: 261318 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/37/2243736.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_2243736 _cell_angle_alpha 90.000 _cell_angle_beta 98.443 _cell_angle_gamma 90.000 _cell_length_a 20.3693 _cell_length_b 10.0956 _cell_length_c 39.1991 _exptl_crystal_F_000 3264.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file ey2003Isup2.hkl _cod_data_source_block I _shelx_title ' tr1029_a.res in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 696.33 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 0 0 -48 24.68 149.76 34.91 o 2 0 -48 133.12 203.04 41.34 o 4 0 -48 8.07 3.22 10.57 o 6 0 -48 5.20 370.25 56.50 o 8 0 -48 1.99 218.20 45.48 o 1 1 -48 189.26 193.34 29.43 o 3 1 -48 60.78 129.57 25.10 o 5 1 -48 84.67 152.43 25.98 o 7 1 -48 1.82 -6.58 10.92 o 2 2 -48 8.24 11.53 11.30 o 4 2 -48 21.17 55.99 16.61 o 6 2 -48 6.19 -8.70 11.69 o -3 1 -47 72.33 99.03 15.93 o -1 1 -47 159.34 155.39 20.76 o 1 1 -47 23.68 45.51 40.20 o 3 1 -47 1.45 8.46 25.50 o 5 1 -47 65.03 71.93 20.53 o 7 1 -47 24.48 11.24 11.25 o 9 1 -47 8.22 14.87 12.35 o -2 2 -47 46.81 50.46 12.87 o 0 2 -47 12.30 16.34 9.79 o 2 2 -47 140.22 206.45 23.35 o 4 2 -47 8.31 12.40 35.37 o 6 2 -47 132.62 122.75 37.90 o 8 2 -47 47.30 28.82 32.85 o 1 3 -47 0.64 27.25 11.42 o 3 3 -47 80.94 49.41 11.73 o 5 3 -47 203.07 250.55 32.61 o 7 3 -47 40.21 60.52 17.79 o -4 0 -46 35.87 39.25 13.79 o -2 0 -46 136.61 159.24 22.69 o 0 0 -46 146.52 316.05 50.53 o 2 0 -46 67.16 73.50 28.94 o 4 0 -46 252.96 231.52 43.64 o 6 0 -46 60.77 28.94 19.29 o 8 0 -46 131.44 168.13 39.97 o 10 0 -46 31.86 74.88 28.48 o 12 0 -46 187.08 261.84 51.45 o -3 1 -46 141.67 175.65 21.29 o -1 1 -46 129.92 174.51 20.95 o 1 1 -46 3.38 17.75 9.79 o 3 1 -46 53.97 81.20 32.62 o 5 1 -46 144.06 183.24 28.41 o 7 1 -46 3.72 17.73 10.88 o 9 1 -46 30.51 47.30 15.34 o 11 1 -46 40.85 32.64 12.32 o -4 2 -46 28.92 29.19 11.73 o -2 2 -46 214.49 215.17 24.23 o 0 2 -46 72.10 76.05 14.40 o 2 2 -46 8.22 12.56 11.66 o 4 2 -46 25.22 68.04 18.51 o 6 2 -46 40.45 61.68 16.66 o 8 2 -46 8.51 19.74 15.16 o 10 2 -46 9.05 36.09 16.89 o -1 3 -46 73.03 84.73 15.40 o 1 3 -46 22.62 24.90 8.83 o 3 3 -46 48.25 50.62 13.11 o 5 3 -46 23.85 52.02 15.24 o 7 3 -46 38.91 53.34 15.23 o 9 3 -46 16.86 18.97 51.91 o 2 4 -46 4.28 -5.56 10.17 o 4 4 -46 1.18 3.66 10.29 o 6 4 -46 261.24 351.13 38.96 o -5 1 -45 16.00 25.44 7.98 o -3 1 -45 30.67 29.88 7.93 o -1 1 -45 94.02 108.20 15.79 o 1 1 -45 36.09 45.79 10.69 o 3 1 -45 124.20 132.87 23.09 o 5 1 -45 196.40 201.33 28.73 o 7 1 -45 14.62 11.20 9.05 o 9 1 -45 27.88 29.51 13.68 o 11 1 -45 24.62 38.88 17.92 o 13 1 -45 125.43 204.28 55.81 o -4 2 -45 71.16 49.15 16.24 o -2 2 -45 10.45 20.15 10.08 o 0 2 -45 22.22 15.76 12.74 o 2 2 -45 148.16 149.50 19.17 o 4 2 -45 68.38 53.60 12.22 o 6 2 -45 23.03 -0.22 8.91 o 8 2 -45 64.23 39.96 12.58 o 10 2 -45 0.10 3.22 8.05 o 12 2 -45 2.33 11.69 21.59 o -3 3 -45 31.05 29.44 26.41 o -1 3 -45 11.41 13.92 8.28 o 1 3 -45 227.27 290.13 26.96 o 3 3 -45 63.31 124.53 17.91 o 5 3 -45 223.27 287.52 26.71 o 7 3 -45 24.05 16.32 14.93 o 9 3 -45 164.30 166.96 26.26 o 11 3 -45 31.28 81.85 41.80 o -2 4 -45 4.67 18.55 13.13 o 0 4 -45 107.22 119.93 18.90 o 2 4 -45 289.26 363.38 30.47 o 4 4 -45 74.45 59.20 14.22 o 6 4 -45 59.81 84.62 20.42 o 8 4 -45 47.86 22.62 11.64 o -6 0 -44 1.99 9.01 9.08 o -4 0 -44 19.57 13.35 9.22 o -2 0 -44 16.90 6.92 7.91 o 0 0 -44 297.54 516.10 38.74 o 2 0 -44 548.66 543.44 62.93 o 4 0 -44 13.75 5.97 11.94 o 6 0 -44 58.38 44.10 18.83 o 8 0 -44 22.95 13.32 10.11 o 10 0 -44 114.59 146.08 35.37 o 12 0 -44 287.47 331.67 55.58 o 14 0 -44 20.93 -18.37 21.59 o -7 1 -44 48.85 48.97 9.75 o -5 1 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7.31 o 1 3 -43 46.92 27.75 8.75 o 3 3 -43 6.24 22.95 13.11 o 5 3 -43 49.09 54.57 11.97 o 7 3 -43 15.89 7.73 14.93 o 9 3 -43 253.08 282.91 33.24 o 11 3 -43 174.02 205.59 37.90 o 13 3 -43 65.40 169.51 46.40 o -4 4 -43 19.69 47.07 14.43 o -2 4 -43 51.53 56.46 16.31 o 0 4 -43 187.45 199.70 22.27 o 2 4 -43 25.21 51.11 13.22 o 4 4 -43 277.74 279.87 27.20 o 6 4 -43 280.56 309.93 34.53 o 8 4 -43 22.38 24.25 14.25 o 10 4 -43 233.90 303.65 56.04 o 12 4 -43 5.18 -15.16 21.13 o -3 5 -43 41.09 28.48 19.06 o -1 5 -43 58.30 77.12 18.65 o 1 5 -43 116.49 134.58 19.09 o 3 5 -43 1.42 17.02 9.28 o 5 5 -43 38.18 84.12 19.37 o 7 5 -43 126.98 134.60 37.67 o 9 5 -43 113.06 129.54 38.59 o 2 6 -43 31.07 18.00 7.61 o 4 6 -43 28.64 56.50 26.64 o -8 0 -42 12.46 -10.57 12.86 o -6 0 -42 45.90 17.00 14.70 o -4 0 -42 128.70 141.90 20.75 o -2 0 -42 196.78 218.41 30.78 o 0 0 -42 36.55 238.19 26.04 o 2 0 -42 409.89 411.48 32.74 o 4 0 -42 682.47 693.65 69.37 o 6 0 -42 429.26 399.20 52.83 o 8 0 -42 2.89 -14.24 17.00 o 10 0 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59.12 11.95 o 5 3 -42 107.62 132.67 18.04 o 7 3 -42 17.67 31.03 14.68 o 9 3 -42 39.79 76.86 18.11 o 11 3 -42 100.59 109.38 23.71 o 13 3 -42 81.59 148.84 42.26 o -6 4 -42 51.56 56.09 13.89 o -4 4 -42 7.01 39.51 15.23 o -2 4 -42 2.99 17.30 17.46 o 0 4 -42 171.71 193.58 22.08 o 2 4 -42 71.68 51.18 11.56 o 4 4 -42 191.49 233.22 23.54 o 6 4 -42 238.08 268.73 31.71 o 8 4 -42 40.97 39.00 14.44 o 10 4 -42 115.97 140.57 39.05 o 12 4 -42 7.03 56.04 27.56 o -5 5 -42 16.77 22.71 9.59 o -3 5 -42 163.70 239.04 60.18 o -1 5 -42 7.17 -6.29 17.23 o 1 5 -42 22.78 26.42 9.95 o 3 5 -42 15.10 36.69 11.33 o 5 5 -42 1.53 9.35 19.52 o 7 5 -42 226.91 273.24 32.12 o 9 5 -42 47.99 60.18 28.94 o 11 5 -42 4.53 33.99 28.94 o 0 6 -42 12.98 98.59 22.76 o 2 6 -42 3.72 7.33 8.43 o 4 6 -42 47.39 39.51 25.72 o 6 6 -42 22.30 5.05 12.40 o 8 6 -42 43.06 21.13 22.51 o -9 1 -41 54.09 33.21 9.92 o -7 1 -41 223.64 222.62 20.41 o -5 1 -41 45.28 42.76 10.06 o -3 1 -41 65.42 40.82 11.01 o -1 1 -41 354.31 366.50 21.89 o 1 1 -41 139.40 172.19 15.22 o 3 1 -41 117.47 151.60 17.64 o 5 1 -41 391.77 414.01 32.29 o 7 1 -41 114.09 84.98 17.40 o 9 1 -41 84.98 96.29 19.51 o 11 1 -41 40.18 47.19 16.09 o 13 1 -41 1.84 1.59 10.26 o 15 1 -41 7.46 -6.72 12.48 o -10 2 -41 46.37 35.38 10.18 o -8 2 -41 12.91 16.14 7.89 o -6 2 -41 43.89 49.59 9.56 o -4 2 -41 87.66 77.52 12.37 o -2 2 -41 79.21 86.46 15.29 o 0 2 -41 23.89 34.95 10.39 o 2 2 -41 264.17 294.53 24.84 o 4 2 -41 31.34 25.65 9.00 o 6 2 -41 46.78 51.22 10.57 o 8 2 -41 14.39 9.29 10.01 o 10 2 -41 36.56 56.16 26.87 o 12 2 -41 5.18 16.10 10.85 o 14 2 -41 167.97 184.97 34.68 o 16 2 -41 0.78 24.35 22.51 o -9 3 -41 108.94 109.79 13.82 o -7 3 -41 7.05 8.15 8.75 o -5 3 -41 404.31 417.31 26.84 o -3 3 -41 22.39 13.72 7.35 o -1 3 -41 174.43 224.92 27.73 o 1 3 -41 65.55 55.49 11.88 o 3 3 -41 13.50 11.18 6.82 o 5 3 -41 543.76 592.93 35.60 o 7 3 -41 163.16 162.59 25.10 o 9 3 -41 176.24 151.61 24.50 o 11 3 -41 27.18 15.95 9.71 o 13 3 -41 5.82 14.24 17.92 o 15 3 -41 20.45 -12.40 17.00 o 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34.26 48.42 11.57 o 6 0 -40 810.25 760.26 70.28 o 8 0 -40 260.32 254.49 41.80 o 10 0 -40 88.20 116.22 31.24 o 12 0 -40 308.80 262.76 46.40 o 14 0 -40 42.98 8.27 16.54 o 16 0 -40 52.34 248.52 47.77 o -11 1 -40 45.34 31.70 9.10 o -9 1 -40 95.24 96.30 16.09 o -7 1 -40 56.16 56.00 30.32 o -5 1 -40 216.99 222.67 26.12 o -3 1 -40 24.78 30.66 16.00 o -1 1 -40 308.50 286.95 19.07 o 1 1 -40 53.58 42.92 12.01 o 3 1 -40 30.72 39.96 7.26 o 5 1 -40 64.33 69.79 12.53 o 7 1 -40 49.31 24.55 21.82 o 9 1 -40 537.25 503.88 42.67 o 11 1 -40 51.53 43.44 15.01 o 13 1 -40 45.45 49.09 15.96 o 15 1 -40 79.12 95.20 20.53 o 17 1 -40 89.29 64.66 17.76 o -10 2 -40 0.83 1.86 15.39 o -8 2 -40 37.21 32.37 11.21 o -6 2 -40 40.78 54.91 11.09 o -4 2 -40 46.68 63.76 11.25 o -2 2 -40 225.84 292.46 22.99 o 0 2 -40 5.79 13.05 5.77 o 2 2 -40 604.61 658.14 36.00 o 4 2 -40 575.01 604.25 34.44 o 6 2 -40 166.94 160.24 18.07 o 8 2 -40 261.36 191.63 26.27 o 10 2 -40 25.75 37.32 15.43 o 12 2 -40 96.83 79.58 18.10 o 14 2 -40 39.45 33.57 13.56 o 16 2 -40 29.21 39.51 27.56 o -9 3 -40 98.23 104.26 13.36 o -7 3 -40 15.23 25.92 7.10 o -5 3 -40 117.30 106.43 13.73 o -3 3 -40 19.96 21.47 7.54 o -1 3 -40 27.91 71.77 39.74 o 1 3 -40 8.16 3.74 11.38 o 3 3 -40 125.32 114.93 16.22 o 5 3 -40 294.59 298.79 25.35 o 7 3 -40 173.42 124.48 21.57 o 9 3 -40 14.71 22.39 10.11 o 11 3 -40 33.53 26.25 19.98 o 13 3 -40 8.28 12.63 11.81 o 15 3 -40 48.01 78.09 32.16 o -8 4 -40 21.19 28.79 8.31 o -6 4 -40 57.44 63.36 12.00 o -4 4 -40 56.34 91.50 19.98 o -2 4 -40 19.86 26.63 11.20 o 0 4 -40 4.76 -4.40 8.90 o 2 4 -40 67.46 60.28 13.17 o 4 4 -40 58.86 44.63 10.83 o 6 4 -40 12.13 37.12 13.94 o 8 4 -40 32.92 29.77 11.36 o 10 4 -40 247.86 195.99 27.33 o 12 4 -40 260.56 410.68 66.15 o 14 4 -40 1.48 33.53 24.35 o -7 5 -40 42.22 67.08 14.70 o -5 5 -40 1.31 1.49 8.66 o -3 5 -40 44.54 44.74 14.65 o -1 5 -40 121.93 148.52 23.62 o 1 5 -40 10.18 22.64 14.47 o 3 5 -40 57.58 53.84 13.34 o 5 5 -40 1.06 45.00 14.68 o 7 5 -40 14.54 19.89 10.49 o 9 5 -40 67.08 24.35 13.78 o 11 5 -40 25.00 15.16 18.37 o 13 5 -40 76.87 84.52 37.67 o -4 6 -40 15.14 9.91 8.06 o -2 6 -40 13.72 24.66 12.80 o 0 6 -40 24.21 43.25 17.00 o 2 6 -40 0.17 3.47 6.89 o 4 6 -40 12.49 22.07 11.16 o 6 6 -40 68.27 93.71 31.70 o 8 6 -40 44.82 56.04 27.10 o 10 6 -40 23.68 9.65 15.62 o -1 7 -40 2.15 8.75 10.20 o 1 7 -40 344.35 366.76 41.08 o 3 7 -40 5.20 -18.37 18.37 o 5 7 -40 32.70 89.12 35.37 o 7 7 -40 18.01 34.45 21.13 o -11 1 -39 30.36 26.44 17.69 o -9 1 -39 13.56 9.25 12.40 o -7 1 -39 19.13 23.56 8.33 o -5 1 -39 137.71 126.90 14.77 o -3 1 -39 4.98 7.81 6.29 o -1 1 -39 273.88 283.83 18.60 o 1 1 -39 456.49 457.37 23.14 o 3 1 -39 85.06 98.82 11.10 o 5 1 -39 17.76 28.89 8.73 o 7 1 -39 461.46 410.78 36.98 o 9 1 -39 60.28 58.08 15.43 o 11 1 -39 61.18 20.15 9.10 o 13 1 -39 49.19 29.54 12.98 o 15 1 -39 42.81 74.61 20.08 o 17 1 -39 16.51 32.59 14.24 o -10 2 -39 23.67 25.52 10.02 o -8 2 -39 29.77 33.21 14.94 o -6 2 -39 21.10 14.87 8.38 o -4 2 -39 451.10 447.37 26.34 o -2 2 -39 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