#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108303.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_2108303 _cell_angle_alpha 96.048 _cell_angle_beta 93.400 _cell_angle_gamma 93.414 _cell_length_a 4.8189 _cell_length_b 9.4501 _cell_length_c 14.0283 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file aw5013PC24sup4.hkl _cod_data_source_block PC24 _shelx_title ' pc24 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.70 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 3 0 0 487.70 535.19 14.87 o 4 0 0 0.05 0.87 0.39 o 5 0 0 14.52 13.87 1.17 o 6 0 0 116.55 114.43 3.72 o -6 1 0 52.17 50.01 2.26 o -5 1 0 101.43 102.15 2.95 o -3 1 0 44.86 57.19 1.82 o -2 1 0 14.29 13.45 0.37 o -1 1 0 113.81 112.87 2.47 o 1 1 0 1604.11 1525.07 20.72 o 2 1 0 177.29 184.59 6.67 o 3 1 0 194.68 202.36 4.39 o 4 1 0 257.37 253.78 5.62 o 5 1 0 109.84 104.30 3.02 o 6 1 0 25.00 30.88 1.99 o -6 2 0 12.34 8.34 1.09 o -5 2 0 387.58 386.98 11.53 o -4 2 0 152.37 143.66 4.40 o -3 2 0 11.94 15.12 0.55 o -2 2 0 26.37 31.29 1.01 o -1 2 0 730.64 747.94 20.85 o 0 2 0 9878.70 9524.82 129.41 o 1 2 0 15801.15 14683.31 177.96 o 2 2 0 1537.47 1681.64 20.51 o 3 2 0 35.91 33.51 1.71 o 4 2 0 244.26 252.21 5.57 o 5 2 0 8.98 6.46 0.80 o 6 2 0 1.33 1.87 2.88 o -6 3 0 14.14 13.08 0.96 o -5 3 0 104.68 105.73 4.10 o -4 3 0 19.02 18.46 0.75 o -3 3 0 497.79 573.04 8.24 o -2 3 0 340.92 346.75 5.83 o -1 3 0 264.31 251.20 3.63 o 0 3 0 430.89 472.94 7.59 o 1 3 0 3.20 1.65 0.20 o 2 3 0 125.58 143.18 2.07 o 3 3 0 157.02 152.46 2.01 o 4 3 0 75.35 71.53 1.35 o 5 3 0 204.32 172.08 4.36 o 6 3 0 93.36 95.47 3.28 o -6 4 0 6.96 11.07 1.52 o -5 4 0 59.33 49.77 1.36 o -4 4 0 101.97 97.54 2.03 o -3 4 0 21.41 18.21 0.62 o -2 4 0 297.95 305.85 6.32 o -1 4 0 267.67 265.60 3.92 o 0 4 0 382.75 374.56 5.47 o 1 4 0 603.76 741.83 10.82 o 2 4 0 1933.00 2091.13 28.85 o 3 4 0 249.47 258.29 3.57 o 4 4 0 12.99 10.65 0.89 o 5 4 0 18.51 15.47 1.67 o -6 5 0 90.13 90.41 3.49 o -5 5 0 0.00 0.43 0.48 o -4 5 0 242.03 258.59 4.09 o -3 5 0 99.99 93.29 4.01 o -2 5 0 302.14 319.95 5.64 o -1 5 0 92.85 99.38 1.74 o 0 5 0 156.38 175.59 4.05 o 1 5 0 261.17 274.36 3.78 o 2 5 0 68.77 52.97 1.25 o 3 5 0 52.12 50.86 1.29 o 4 5 0 0.15 0.29 0.37 o 5 5 0 0.07 -1.21 1.52 o -5 6 0 6.61 3.16 1.22 o -4 6 0 1.96 3.47 0.61 o -3 6 0 24.43 20.67 0.86 o -2 6 0 3.19 2.41 0.37 o -1 6 0 101.76 97.23 1.83 o 0 6 0 23.66 43.97 1.77 o 1 6 0 180.52 194.41 3.24 o 2 6 0 135.93 132.44 2.47 o 3 6 0 294.07 311.39 4.45 o 4 6 0 118.12 116.27 2.79 o 5 6 0 61.17 60.75 3.27 o -5 7 0 137.42 150.92 3.64 o -4 7 0 47.37 46.46 1.58 o -3 7 0 537.18 559.90 9.72 o -2 7 0 299.08 280.82 4.40 o -1 7 0 249.98 233.01 3.81 o 0 7 0 92.53 101.26 2.09 o 1 7 0 40.08 44.16 1.24 o 2 7 0 73.19 82.73 1.90 o 3 7 0 21.07 17.13 1.09 o 4 7 0 14.50 15.44 1.18 o 5 7 0 11.44 10.39 2.12 o -5 8 0 56.73 55.67 3.79 o -4 8 0 63.16 59.82 2.30 o -3 8 0 122.11 131.84 3.07 o -2 8 0 42.26 36.68 1.19 o -1 8 0 3.10 4.52 0.52 o 0 8 0 171.86 153.15 2.91 o 1 8 0 156.95 180.20 3.92 o 2 8 0 0.04 0.59 0.51 o 3 8 0 57.48 60.54 1.91 o 4 8 0 73.57 66.02 1.90 o -4 9 0 141.22 162.41 7.66 o -3 9 0 16.02 27.37 3.70 o -2 9 0 32.78 34.57 1.27 o -1 9 0 30.33 23.37 1.27 o 0 9 0 353.80 339.62 6.54 o 1 9 0 4.07 2.80 0.73 o 2 9 0 9.06 7.85 0.78 o 3 9 0 17.81 25.48 1.40 o 4 9 0 7.66 10.77 2.28 o -4 10 0 119.91 130.45 4.56 o -3 10 0 59.21 58.71 4.25 o -2 10 0 142.40 148.33 3.01 o -1 10 0 0.12 0.78 0.76 o 0 10 0 28.44 29.82 2.20 o 1 10 0 50.83 50.34 1.84 o 2 10 0 16.02 18.30 1.54 o 3 10 0 4.35 2.91 1.92 o -3 11 0 61.80 76.46 5.31 o -2 11 0 160.24 171.80 4.54 o -1 11 0 45.70 38.67 3.72 o 0 11 0 57.52 56.40 2.35 o 1 11 0 646.97 631.36 11.64 o 2 11 0 9.99 10.05 1.52 o -2 12 0 12.55 12.84 1.31 o -1 12 0 102.40 102.19 3.87 o 0 12 0 0.02 1.30 1.14 o 1 12 0 2.29 2.90 1.20 o -1 -12 1 10.81 6.19 1.35 o 0 -12 1 0.19 -0.74 0.93 o 1 -12 1 16.24 16.34 2.35 o 2 -12 1 0.01 0.66 0.95 o -2 -11 1 29.89 29.05 2.24 o -1 -11 1 70.94 73.36 2.80 o 0 -11 1 0.38 1.40 0.88 o 1 -11 1 70.87 83.58 2.37 o 2 -11 1 45.68 48.40 1.96 o 3 -11 1 50.55 55.21 3.11 o -3 -10 1 0.49 0.09 1.13 o -2 -10 1 102.42 95.89 2.55 o -1 -10 1 60.53 62.66 1.89 o 0 -10 1 129.29 125.25 2.85 o 1 -10 1 118.94 136.58 2.90 o 2 -10 1 59.16 58.77 2.56 o 3 -10 1 4.01 4.54 1.12 o 4 -10 1 103.35 93.89 7.36 o -4 -9 1 2.47 1.82 1.97 o -3 -9 1 43.13 43.93 1.86 o -2 -9 1 0.57 0.66 0.57 o -1 -9 1 15.04 11.85 1.78 o 0 -9 1 101.12 123.78 2.63 o 1 -9 1 29.49 32.14 1.24 o 2 -9 1 160.15 159.87 3.26 o 3 -9 1 6.81 5.29 2.36 o 4 -9 1 72.07 76.08 2.30 o -4 -8 1 320.48 316.66 4.82 o -3 -8 1 9.35 8.38 1.35 o -2 -8 1 13.87 12.66 1.27 o -1 -8 1 249.69 236.83 4.17 o 0 -8 1 73.85 79.77 1.89 o 1 -8 1 17.16 12.27 1.07 o 2 -8 1 49.13 51.24 1.46 o 3 -8 1 5.53 4.75 0.88 o 4 -8 1 5.13 6.35 1.18 o 5 -8 1 93.34 85.25 4.55 o -5 -7 1 16.66 18.37 1.81 o -4 -7 1 86.41 86.18 2.52 o -3 -7 1 3.27 1.02 0.51 o -2 -7 1 0.02 0.82 0.41 o -1 -7 1 115.91 104.82 2.22 o 0 -7 1 1.08 0.20 0.31 o 1 -7 1 0.37 0.62 0.32 o 2 -7 1 113.89 124.56 2.27 o 3 -7 1 54.66 49.87 1.57 o 4 -7 1 126.55 113.87 2.30 o 5 -7 1 135.99 143.25 2.76 o -5 -6 1 67.69 68.59 2.60 o -4 -6 1 188.00 177.52 3.51 o -3 -6 1 1284.70 1331.63 18.79 o -2 -6 1 40.03 53.29 1.32 o -1 -6 1 5.03 3.47 0.42 o 0 -6 1 1857.16 1992.80 27.52 o 1 -6 1 15.94 11.63 0.58 o 2 -6 1 26.96 20.65 0.69 o 3 -6 1 84.98 80.77 1.93 o 4 -6 1 3.88 3.59 0.45 o 5 -6 1 37.06 35.02 1.24 o -5 -5 1 33.89 36.71 3.64 o -4 -5 1 14.32 14.39 0.71 o -3 -5 1 308.14 296.22 5.29 o -2 -5 1 14.77 16.76 0.67 o -1 -5 1 11.92 16.84 0.72 o 0 -5 1 745.49 778.00 13.20 o 1 -5 1 475.47 452.45 6.54 o 2 -5 1 20.41 13.31 0.69 o 3 -5 1 269.32 276.26 4.30 o 4 -5 1 403.64 385.10 5.85 o 5 -5 1 42.91 33.11 1.07 o 6 -5 1 36.34 37.92 1.86 o -5 -4 1 6.89 10.73 1.14 o -4 -4 1 178.38 179.28 2.94 o -3 -4 1 710.10 758.63 10.81 o -2 -4 1 2990.06 3149.35 43.25 o -1 -4 1 280.60 299.47 5.28 o 0 -4 1 759.28 782.20 10.94 o 1 -4 1 1549.13 1721.60 23.65 o 2 -4 1 1475.07 1727.92 27.79 o 3 -4 1 394.05 381.76 5.68 o 4 -4 1 118.10 113.58 2.29 o 5 -4 1 0.10 0.75 0.40 o 6 -4 1 137.42 123.33 5.16 o -6 -3 1 12.01 11.01 1.26 o -5 -3 1 123.53 135.74 4.10 o -4 -3 1 150.97 163.20 3.89 o -3 -3 1 19.55 19.76 0.46 o -2 -3 1 924.35 866.86 15.33 o -1 -3 1 1346.53 1377.33 16.84 o 0 -3 1 143.82 133.64 2.13 o 1 -3 1 513.80 569.95 7.93 o 2 -3 1 670.83 708.30 11.54 o 3 -3 1 302.48 321.47 5.69 o 4 -3 1 37.31 39.67 1.10 o 5 -3 1 160.03 160.95 5.01 o 6 -3 1 55.76 53.59 2.96 o -6 -2 1 3.79 4.17 1.21 o -5 -2 1 1.32 2.36 0.64 o -4 -2 1 48.32 50.65 1.71 o -3 -2 1 5.10 2.22 0.20 o -2 -2 1 363.49 438.49 6.62 o -1 -2 1 8538.62 8043.21 97.57 o 0 -2 1 2.57 3.48 0.18 o 1 -2 1 90.04 70.95 1.33 o 2 -2 1 6513.45 6532.12 147.51 o 3 -2 1 306.00 385.67 6.60 o 4 -2 1 144.24 140.17 4.40 o 6 -2 1 11.03 10.00 1.23 o -6 -1 1 98.62 91.91 2.95 o -5 -1 1 48.26 48.13 1.82 o -4 -1 1 110.93 103.22 2.72 o -3 -1 1 223.31 215.91 4.61 o -2 -1 1 10.26 11.03 0.50 o -1 -1 1 913.81 950.10 11.41 o 1 -1 1 503.67 516.93 10.51 o 2 -1 1 20.75 12.25 0.47 o 3 -1 1 660.28 720.71 20.63 o 5 -1 1 21.70 18.79 1.27 o 6 -1 1 2.94 3.35 0.92 o -6 0 1 36.85 37.30 5.16 o -5 0 1 4.66 4.33 0.76 o -4 0 1 241.28 258.07 5.52 o -3 0 1 24.50 19.32 0.84 o -2 0 1 0.36 0.00 0.30 o -1 0 1 624.16 660.32 29.78 o 1 0 1 363.55 359.87 5.98 o 2 0 1 116.58 108.15 2.72 o 3 0 1 1992.18 2271.72 53.78 o 4 0 1 176.13 189.01 6.07 o 5 0 1 88.84 86.08 2.76 o 6 0 1 0.08 0.81 0.92 o -6 1 1 8.50 11.07 1.74 o -5 1 1 31.87 35.38 1.82 o -4 1 1 9.49 10.77 1.37 o -3 1 1 876.91 901.79 14.49 o -2 1 1 91.18 87.32 1.98 o -1 1 1 2709.54 2583.77 52.51 o 1 1 1 1069.04 1115.71 13.93 o 2 1 1 121.80 115.50 1.80 o 3 1 1 16.07 9.83 0.91 o 4 1 1 0.73 0.40 1.21 o 5 1 1 341.28 351.74 7.71 o 6 1 1 13.29 18.43 4.70 o -6 2 1 34.81 35.13 1.87 o -5 2 1 65.01 63.41 2.88 o -4 2 1 0.01 0.12 0.20 o -3 2 1 632.55 671.31 11.24 o -2 2 1 1093.25 1121.20 22.79 o -1 2 1 26.16 29.68 0.54 o 0 2 1 555.58 596.51 9.72 o 1 2 1 1283.26 1292.67 20.46 o 2 2 1 575.23 580.20 8.18 o 3 2 1 0.08 1.31 0.18 o 4 2 1 143.34 153.01 3.84 o 5 2 1 120.62 123.59 3.50 o 6 2 1 27.57 32.20 2.18 o -6 3 1 13.51 12.58 0.93 o -5 3 1 32.51 33.68 1.97 o -4 3 1 77.79 76.92 1.44 o -3 3 1 4.84 3.58 0.34 o -2 3 1 310.01 311.96 5.24 o -1 3 1 247.14 241.40 3.49 o 0 3 1 3417.79 3510.84 48.46 o 1 3 1 306.66 303.85 4.52 o 2 3 1 130.30 161.73 2.30 o 3 3 1 108.25 105.22 1.53 o 4 3 1 59.67 60.37 1.56 o 5 3 1 1.25 1.57 0.68 o 6 3 1 72.48 69.69 3.49 o -6 4 1 6.07 8.19 1.06 o -5 4 1 122.85 120.92 2.26 o -4 4 1 169.70 168.44 3.12 o -3 4 1 77.46 76.91 1.64 o -2 4 1 1.53 3.08 0.40 o -1 4 1 34.64 26.20 0.66 o 0 4 1 361.32 346.74 5.76 o 1 4 1 55.34 51.39 1.82 o 2 4 1 0.05 -0.04 0.22 o 3 4 1 30.42 32.70 0.76 o 4 4 1 94.32 85.61 1.46 o 5 4 1 6.17 7.09 0.93 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274.38 278.08 5.35 o 0 8 1 303.63 341.35 6.44 o 1 8 1 23.86 27.74 1.23 o 2 8 1 231.31 238.71 5.02 o 3 8 1 58.93 55.59 2.52 o 4 8 1 0.24 1.55 0.80 o -4 9 1 41.29 41.87 3.79 o -3 9 1 89.42 85.54 3.68 o -2 9 1 13.95 11.76 0.95 o -1 9 1 749.50 798.06 13.79 o 0 9 1 944.08 1056.93 17.94 o 1 9 1 4.72 3.50 0.81 o 2 9 1 2.85 3.26 0.73 o 3 9 1 227.21 219.70 3.80 o 4 9 1 12.76 13.80 2.73 o -4 10 1 57.03 49.76 4.40 o -3 10 1 107.92 102.24 5.46 o -2 10 1 197.87 191.01 4.17 o -1 10 1 0.09 -0.54 0.54 o 0 10 1 0.28 0.11 0.66 o 1 10 1 201.36 209.27 3.99 o 2 10 1 0.70 1.31 0.81 o 3 10 1 18.48 18.46 1.71 o -3 11 1 3.46 2.88 1.97 o -2 11 1 19.58 22.28 1.58 o -1 11 1 59.29 49.10 2.22 o 0 11 1 213.23 219.66 5.04 o 1 11 1 476.62 514.33 9.87 o 2 11 1 8.07 6.17 1.43 o -2 12 1 74.76 70.32 2.81 o -1 12 1 75.25 73.93 3.03 o 0 12 1 80.04 72.04 4.85 o 1 12 1 13.57 8.63 1.90 o -1 -12 2 22.27 26.15 2.04 o 0 -12 2 51.45 53.00 2.66 o 1 -12 2 15.93 15.49 1.31 o 2 -12 2 73.80 71.00 3.90 o -2 -11 2 35.84 38.00 2.24 o -1 -11 2 9.32 6.38 1.08 o 0 -11 2 28.86 27.05 1.51 o 1 -11 2 77.08 61.75 2.63 o 2 -11 2 5.20 6.48 0.86 o 3 -11 2 31.11 39.49 2.31 o -3 -10 2 0.39 1.09 0.96 o -2 -10 2 260.44 272.53 4.88 o -1 -10 2 11.04 8.62 0.97 o 0 -10 2 26.14 27.41 1.55 o 1 -10 2 79.67 68.36 1.96 o 2 -10 2 3.37 2.56 0.67 o 3 -10 2 221.50 216.66 4.72 o 4 -10 2 120.37 119.96 4.39 o -4 -9 2 20.92 19.24 1.45 o -3 -9 2 0.91 1.51 0.74 o -2 -9 2 69.73 75.34 2.46 o -1 -9 2 47.16 51.21 1.73 o 0 -9 2 1.98 4.32 0.65 o 1 -9 2 51.45 49.23 1.49 o 2 -9 2 20.01 14.51 0.99 o 3 -9 2 85.56 65.57 1.89 o 4 -9 2 36.93 34.26 2.04 o -4 -8 2 76.11 67.61 1.63 o -3 -8 2 63.78 59.80 2.17 o -2 -8 2 6.25 4.90 0.57 o -1 -8 2 1517.55 1699.86 23.89 o 0 -8 2 43.91 54.28 1.50 o 1 -8 2 92.78 102.24 2.09 o 2 -8 2 384.83 387.90 6.69 o 3 -8 2 190.05 182.72 3.41 o 4 -8 2 198.55 185.04 3.48 o 5 -8 2 97.57 98.30 4.85 o -5 -7 2 46.22 45.58 3.11 o -4 -7 2 44.72 40.67 1.67 o -3 -7 2 37.19 32.27 2.10 o -2 -7 2 0.02 0.39 0.33 o -1 -7 2 52.70 49.22 1.38 o 0 -7 2 38.89 45.88 1.27 o 1 -7 2 98.60 116.07 2.19 o 2 -7 2 158.98 158.52 2.74 o 3 -7 2 108.12 103.10 2.37 o 4 -7 2 74.88 69.46 1.76 o 5 -7 2 22.02 23.06 1.24 o -5 -6 2 3.79 5.82 0.81 o -4 -6 2 5.26 1.59 0.49 o -3 -6 2 55.65 51.68 1.97 o -2 -6 2 582.11 623.99 8.09 o -1 -6 2 158.21 171.40 3.53 o 0 -6 2 1511.06 1784.11 24.68 o 1 -6 2 409.70 454.92 6.69 o 2 -6 2 40.70 39.36 0.97 o 3 -6 2 15.77 25.37 1.38 o 4 -6 2 126.10 104.22 2.32 o 5 -6 2 181.97 174.80 3.13 o -5 -5 2 19.63 20.93 2.58 o -4 -5 2 11.59 9.58 0.54 o -3 -5 2 163.03 161.48 3.61 o -2 -5 2 15.73 13.67 0.59 o -1 -5 2 176.96 178.91 3.53 o 0 -5 2 308.13 294.63 4.45 o 1 -5 2 112.52 141.12 2.33 o 2 -5 2 253.98 261.84 4.72 o 3 -5 2 215.14 224.71 3.62 o 4 -5 2 6.12 8.21 0.85 o 5 -5 2 125.91 128.88 2.39 o -5 -4 2 2.52 2.73 1.52 o -4 -4 2 1.63 2.35 0.62 o -3 -4 2 1.70 0.98 0.38 o -2 -4 2 163.56 174.78 2.51 o -1 -4 2 745.36 799.60 11.24 o 0 -4 2 23.83 29.19 0.84 o 1 -4 2 2635.80 2814.80 38.52 o 2 -4 2 27.16 28.07 0.75 o 3 -4 2 3.95 1.61 0.27 o 4 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