#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108302.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_2108302 _cell_angle_alpha 90.000 _cell_angle_beta 91.735 _cell_angle_gamma 90.000 _cell_length_a 4.8080 _cell_length_b 9.7371 _cell_length_c 27.7075 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file aw5013PC23sup3.hkl _cod_data_source_block PC23 _shelx_title ' pc23 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.66 _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 0 219.19 267.99 6.00 o 4 0 0 970.20 1000.20 15.52 o 1 1 0 1088.77 995.42 20.52 o 2 1 0 15.14 16.68 0.54 o 3 1 0 423.34 393.26 4.41 o 4 1 0 501.11 500.79 6.62 o 5 1 0 188.18 189.19 4.40 o 1 2 0 35594.03 33507.86 491.63 o 2 2 0 2434.94 2581.86 25.53 o 3 2 0 937.57 982.13 9.81 o 4 2 0 84.54 104.64 2.47 o 5 2 0 180.32 183.60 4.32 o 1 3 0 205.04 206.87 4.48 o 2 3 0 874.30 769.63 9.32 o 3 3 0 18.93 15.94 0.76 o 4 3 0 146.12 162.22 3.09 o 5 3 0 235.98 255.79 6.33 o 0 4 0 85.55 94.90 1.82 o 1 4 0 9.59 17.95 0.78 o 2 4 0 1741.51 1795.66 20.80 o 3 4 0 837.92 857.41 11.00 o 4 4 0 35.21 37.78 1.77 o 5 4 0 0.93 1.76 1.28 o 1 5 0 4.73 4.84 0.50 o 2 5 0 540.05 570.71 8.20 o 3 5 0 553.90 554.42 7.73 o 4 5 0 18.75 18.20 1.49 o 5 5 0 118.13 121.56 4.24 o 0 6 0 2289.19 2316.55 41.13 o 1 6 0 393.99 397.44 5.87 o 2 6 0 121.21 117.59 3.58 o 3 6 0 286.91 294.36 4.84 o 4 6 0 13.75 7.79 1.20 o 5 6 0 23.86 25.78 2.34 o 1 7 0 299.17 301.87 4.77 o 2 7 0 130.36 122.90 3.70 o 3 7 0 197.62 215.49 4.00 o 4 7 0 0.03 0.71 0.91 o 0 8 0 174.56 172.47 5.16 o 1 8 0 893.29 886.53 15.26 o 2 8 0 29.98 24.39 1.29 o 3 8 0 2.50 1.68 0.77 o 4 8 0 55.16 59.17 2.56 o 1 9 0 15.01 19.52 1.53 o 2 9 0 172.76 181.94 3.53 o 3 9 0 13.82 19.49 2.02 o 0 10 0 240.51 231.93 9.74 o 1 10 0 67.56 73.08 3.05 o 2 10 0 51.60 48.77 2.37 o 3 10 0 0.58 0.37 0.85 o 1 11 0 22.48 23.94 2.33 o 2 11 0 66.75 76.73 2.97 o -5 0 1 108.95 103.34 4.84 o -3 0 1 2568.07 2671.17 38.06 o 3 0 1 651.59 733.91 10.03 o 5 0 1 59.59 59.81 4.87 o -5 1 1 5.34 8.80 1.19 o -4 1 1 54.37 61.27 1.33 o -3 1 1 124.54 151.48 2.13 o -2 1 1 848.01 863.90 8.48 o -1 1 1 471.51 428.70 7.69 o 1 1 1 1394.47 1384.14 23.26 o 2 1 1 181.78 187.75 3.53 o 3 1 1 167.69 160.28 2.18 o 4 1 1 746.23 789.27 10.71 o 5 1 1 195.40 199.95 4.58 o -5 2 1 42.97 41.46 2.54 o -4 2 1 0.19 0.20 0.48 o -3 2 1 55.97 41.70 0.99 o -2 2 1 408.05 404.12 4.80 o -1 2 1 17760.55 17164.13 205.91 o 1 2 1 2363.49 2247.17 39.50 o 2 2 1 428.47 476.90 5.23 o 3 2 1 211.13 227.93 3.03 o 4 2 1 34.52 36.43 1.94 o 5 2 1 12.63 17.71 1.67 o -5 3 1 301.30 346.75 7.72 o -4 3 1 91.38 101.61 2.18 o -3 3 1 7.42 11.37 0.71 o -2 3 1 52.48 64.97 1.42 o -1 3 1 1030.11 978.09 15.47 o 0 3 1 1349.85 1400.06 22.44 o 1 3 1 790.31 780.25 10.08 o 2 3 1 4.93 5.60 0.81 o 3 3 1 688.85 720.19 10.33 o 4 3 1 270.81 281.62 5.43 o 5 3 1 331.41 350.71 7.81 o -5 4 1 0.33 -1.02 1.02 o -4 4 1 244.65 240.31 4.28 o -3 4 1 429.67 449.78 6.40 o -2 4 1 3161.43 3043.41 34.53 o -1 4 1 6046.78 6451.24 78.69 o 0 4 1 386.87 400.02 6.79 o 1 4 1 6.56 5.16 0.53 o 2 4 1 216.77 228.99 3.24 o 3 4 1 64.73 70.14 1.90 o 4 4 1 193.87 202.02 5.16 o 5 4 1 22.68 23.13 2.71 o -5 5 1 12.61 19.77 2.09 o -4 5 1 202.32 196.88 3.82 o -3 5 1 136.73 145.20 3.27 o -2 5 1 21.78 32.45 1.45 o -1 5 1 645.79 637.98 8.75 o 0 5 1 2552.86 2575.23 27.06 o 1 5 1 26.38 20.64 0.85 o 2 5 1 179.11 166.26 2.93 o 3 5 1 17.61 23.64 1.40 o 4 5 1 164.33 179.58 4.94 o 5 5 1 21.99 23.43 2.20 o -5 6 1 0.70 0.23 1.23 o -4 6 1 95.84 84.27 2.39 o -3 6 1 1430.95 1369.08 17.05 o -2 6 1 1.66 1.80 0.56 o -1 6 1 51.47 65.16 1.67 o 0 6 1 2004.39 2127.05 27.53 o 1 6 1 8.14 13.47 1.01 o 2 6 1 9.03 9.55 0.84 o 3 6 1 0.54 1.15 0.67 o 4 6 1 85.43 80.41 4.07 o 5 6 1 18.16 21.21 2.23 o -4 7 1 74.02 74.80 2.72 o -3 7 1 218.89 205.74 3.88 o -2 7 1 77.45 76.94 2.07 o -1 7 1 105.00 103.86 2.86 o 0 7 1 33.98 27.19 1.09 o 1 7 1 47.81 44.93 1.46 o 2 7 1 190.22 183.45 3.33 o 3 7 1 236.98 244.69 4.30 o 4 7 1 316.44 359.95 7.96 o -4 8 1 60.57 71.85 2.77 o -3 8 1 87.06 84.14 2.59 o -2 8 1 125.90 117.80 2.75 o -1 8 1 200.89 212.05 3.78 o 0 8 1 104.30 112.21 4.70 o 1 8 1 555.68 557.93 10.61 o 2 8 1 0.10 0.18 0.58 o 3 8 1 135.13 139.71 3.10 o 4 8 1 344.38 325.42 7.55 o -3 9 1 7.21 9.94 1.17 o -2 9 1 20.35 17.35 1.56 o -1 9 1 6.69 7.65 1.17 o 0 9 1 61.01 67.67 3.20 o 1 9 1 151.45 152.59 3.84 o 2 9 1 19.24 19.59 1.40 o 3 9 1 38.22 48.50 1.87 o -3 10 1 14.50 21.33 1.52 o -2 10 1 333.75 329.54 6.92 o -1 10 1 33.45 32.74 2.07 o 0 10 1 43.61 46.13 2.70 o 1 10 1 29.69 32.78 4.17 o 2 10 1 396.00 378.36 8.88 o 3 10 1 52.03 55.44 2.61 o -2 11 1 1.01 2.96 1.10 o -1 11 1 123.04 120.87 6.78 o 0 11 1 24.09 25.21 2.61 o 1 11 1 55.11 55.24 3.20 o 2 11 1 7.86 14.39 1.60 o -4 0 2 2.08 0.92 0.60 o -2 0 2 1856.15 1718.56 24.54 o 2 0 2 56.35 66.71 2.71 o 4 0 2 362.74 362.07 8.10 o -5 1 2 64.03 72.91 2.39 o -4 1 2 177.72 162.08 2.46 o -3 1 2 425.26 413.89 4.68 o -2 1 2 7.45 18.38 0.58 o -1 1 2 33.59 28.56 0.99 o 1 1 2 545.71 486.58 8.75 o 2 1 2 27.25 26.76 0.93 o 3 1 2 741.69 754.47 7.71 o 4 1 2 335.29 343.65 5.52 o 5 1 2 11.69 12.71 1.58 o -5 2 2 264.47 276.88 6.50 o -4 2 2 0.46 3.44 0.61 o -3 2 2 602.42 664.88 6.61 o -2 2 2 6460.15 6777.99 69.63 o -1 2 2 4776.18 4668.57 51.75 o 0 2 2 956.00 866.86 23.30 o 1 2 2 1428.33 1407.51 23.70 o 2 2 2 60.58 58.97 1.13 o 3 2 2 180.16 176.20 2.50 o 4 2 2 298.42 328.40 6.62 o 5 2 2 181.92 183.04 4.42 o -5 3 2 6.60 12.28 2.01 o -4 3 2 62.93 69.45 1.82 o -3 3 2 76.47 97.28 1.78 o -2 3 2 1668.60 1715.54 18.23 o -1 3 2 684.16 677.41 8.88 o 0 3 2 1383.30 1438.60 19.92 o 1 3 2 20.71 21.62 0.93 o 2 3 2 3084.10 2963.62 33.88 o 3 3 2 167.90 184.70 2.87 o 4 3 2 0.94 -0.07 1.15 o 5 3 2 154.64 145.18 4.54 o -5 4 2 0.13 0.46 1.04 o -4 4 2 98.56 96.53 2.43 o -3 4 2 1204.40 1216.11 15.10 o -2 4 2 5121.60 5480.85 67.40 o -1 4 2 1635.06 1661.26 20.90 o 0 4 2 117.49 125.06 2.08 o 1 4 2 714.41 680.31 8.19 o 2 4 2 1234.15 1253.80 17.04 o 3 4 2 422.05 429.83 5.65 o 4 4 2 111.67 108.71 3.61 o 5 4 2 357.56 384.17 8.40 o -5 5 2 5.36 4.57 1.44 o -4 5 2 694.55 719.54 10.01 o -3 5 2 576.12 590.50 8.11 o -2 5 2 39.17 37.83 1.38 o -1 5 2 145.37 157.45 4.83 o 0 5 2 74.07 62.02 1.16 o 1 5 2 1995.00 1956.66 23.77 o 2 5 2 478.41 482.93 6.01 o 3 5 2 972.50 952.87 12.22 o 4 5 2 123.88 130.00 4.10 o 5 5 2 248.82 250.67 6.49 o -5 6 2 6.40 6.14 1.56 o -4 6 2 137.71 116.24 2.85 o -3 6 2 193.96 204.20 3.80 o -2 6 2 66.57 54.24 2.43 o -1 6 2 123.78 157.90 3.26 o 0 6 2 2859.80 2910.40 33.09 o 1 6 2 243.86 253.78 3.65 o 2 6 2 126.58 129.70 2.55 o 3 6 2 408.00 380.51 5.82 o 4 6 2 931.23 886.65 15.56 o -4 7 2 179.24 159.86 4.67 o -3 7 2 317.66 297.15 5.03 o -2 7 2 84.05 98.69 2.42 o -1 7 2 0.02 0.86 0.54 o 0 7 2 4.97 6.59 0.67 o 1 7 2 933.50 918.33 14.64 o 2 7 2 536.18 545.93 7.53 o 3 7 2 48.13 48.97 1.78 o 4 7 2 10.57 12.95 1.73 o -4 8 2 113.52 114.94 3.52 o -3 8 2 23.32 23.09 1.42 o -2 8 2 283.73 289.84 5.01 o -1 8 2 434.35 428.45 8.68 o 0 8 2 85.44 78.47 2.61 o 1 8 2 709.21 727.10 11.82 o 2 8 2 3.28 4.05 0.79 o 3 8 2 38.56 41.79 1.69 o 4 8 2 1.84 3.64 1.38 o -3 9 2 0.96 0.40 0.81 o -2 9 2 156.24 149.29 3.34 o -1 9 2 24.55 22.69 1.67 o 0 9 2 308.08 328.04 8.48 o 1 9 2 6.25 6.02 1.27 o 2 9 2 193.61 188.72 5.52 o 3 9 2 81.88 83.56 2.45 o -3 10 2 56.24 47.61 2.06 o -2 10 2 1.43 4.13 1.17 o -1 10 2 441.88 448.20 9.33 o 0 10 2 240.66 241.89 7.13 o 1 10 2 3.65 1.97 1.09 o 2 10 2 10.65 12.92 1.48 o 3 10 2 155.67 162.85 5.59 o -2 11 2 18.09 21.29 1.87 o -1 11 2 2.46 3.30 1.48 o 0 11 2 25.36 26.77 2.46 o 1 11 2 75.62 67.46 3.44 o 2 11 2 240.14 237.98 5.71 o -5 0 3 66.28 57.85 3.84 o -3 0 3 4097.66 4385.10 55.20 o -1 0 3 4016.60 4061.01 107.10 o 1 0 3 1001.32 982.46 16.71 o 3 0 3 962.38 987.31 13.06 o 5 0 3 1343.35 1410.16 31.10 o -5 1 3 49.94 52.96 2.07 o -4 1 3 1.24 1.79 0.53 o -3 1 3 4.54 6.81 0.50 o -2 1 3 42.46 33.77 1.12 o -1 1 3 473.46 491.81 10.63 o 1 1 3 902.51 923.18 21.38 o 2 1 3 59.64 44.86 1.58 o 3 1 3 249.96 247.39 3.02 o 4 1 3 400.15 396.24 6.10 o 5 1 3 56.81 56.15 3.26 o -5 2 3 357.99 369.96 7.90 o -4 2 3 850.42 854.71 9.02 o -3 2 3 528.62 617.87 6.20 o -2 2 3 2042.06 2090.55 21.99 o -1 2 3 825.26 817.33 9.52 o 0 2 3 2499.93 2449.11 45.73 o 1 2 3 908.99 969.23 15.22 o 2 2 3 3323.47 3275.36 34.71 o 3 2 3 160.76 158.21 2.30 o 4 2 3 217.90 217.28 4.97 o 5 2 3 115.68 100.76 3.42 o -5 3 3 605.53 577.92 11.10 o -4 3 3 1.79 1.07 0.62 o -3 3 3 97.24 93.31 1.81 o -2 3 3 127.65 146.01 2.21 o -1 3 3 862.20 798.44 10.34 o 0 3 3 1289.04 1348.32 25.61 o 1 3 3 517.73 541.75 7.69 o 2 3 3 1334.09 1320.58 14.47 o 3 3 3 399.66 370.86 4.85 o 4 3 3 53.67 53.67 2.33 o 5 3 3 1.02 0.52 1.02 o -5 4 3 29.91 28.19 2.27 o -4 4 3 252.60 275.35 4.28 o -3 4 3 59.29 49.20 1.67 o -2 4 3 134.64 162.29 3.89 o -1 4 3 1693.69 1848.60 23.19 o 0 4 3 285.89 324.82 4.81 o 1 4 3 4.63 7.99 0.45 o 2 4 3 36.12 39.22 1.14 o 3 4 3 91.04 100.45 2.15 o 4 4 3 133.32 128.85 3.94 o 5 4 3 0.28 3.53 1.31 o -5 5 3 24.62 23.12 2.23 o -4 5 3 302.91 302.23 5.13 o -3 5 3 32.94 43.07 1.64 o -2 5 3 498.99 487.35 7.15 o -1 5 3 779.77 814.80 10.77 o 0 5 3 461.42 421.30 5.31 o 1 5 3 0.89 3.47 0.57 o 2 5 3 3537.78 3533.69 37.53 o 3 5 3 729.80 755.39 10.00 o 4 5 3 175.27 182.43 5.38 o 5 5 3 23.31 19.83 1.98 o -5 6 3 143.55 154.49 4.92 o -4 6 3 134.68 133.88 3.68 o -3 6 3 508.92 543.31 8.27 o -2 6 3 76.33 77.42 2.03 o -1 6 3 358.10 380.01 5.65 o 0 6 3 389.77 403.67 5.26 o 1 6 3 71.14 80.91 1.47 o 2 6 3 422.46 423.26 6.02 o 3 6 3 23.72 18.69 1.17 o 4 6 3 100.45 114.29 3.88 o -4 7 3 29.17 26.14 1.61 o -3 7 3 108.06 99.30 2.62 o -2 7 3 385.00 386.69 6.13 o -1 7 3 487.82 456.12 6.73 o 0 7 3 5.45 7.47 0.64 o 1 7 3 975.33 987.80 13.42 o 2 7 3 49.62 44.76 1.54 o 3 7 3 209.19 209.88 3.93 o 4 7 3 1154.93 1058.68 18.20 o -4 8 3 371.38 349.22 6.04 o -3 8 3 186.84 192.29 4.05 o -2 8 3 43.66 51.44 1.82 o -1 8 3 83.97 85.49 2.47 o 0 8 3 415.39 423.47 8.36 o 1 8 3 523.30 519.13 8.87 o 2 8 3 24.76 24.63 1.30 o 3 8 3 141.00 124.62 2.93 o 4 8 3 296.78 252.98 6.42 o -3 9 3 103.15 89.50 2.58 o -2 9 3 13.92 12.32 1.17 o -1 9 3 60.28 63.66 2.59 o 0 9 3 278.76 284.66 7.62 o 1 9 3 98.48 103.07 3.61 o 2 9 3 4.89 5.91 1.12 o 3 9 3 105.51 98.78 2.65 o -3 10 3 158.85 142.71 3.41 o -2 10 3 118.25 117.71 3.99 o -1 10 3 12.69 9.79 1.41 o 0 10 3 167.13 174.22 5.66 o 1 10 3 5.43 6.50 1.48 o 2 10 3 160.00 177.28 4.54 o 3 10 3 17.97 19.39 1.76 o -2 11 3 6.41 5.99 1.28 o -1 11 3 249.14 227.41 7.13 o 0 11 3 127.25 129.20 4.92 o 1 11 3 2.59 -0.27 1.09 o 2 11 3 66.18 70.71 2.93 o -4 0 4 370.04 408.47 5.98 o -2 0 4 0.30 0.78 0.98 o 2 0 4 5172.13 4982.41 81.99 o 4 0 4 4.69 5.97 1.17 o -5 1 4 240.12 232.93 4.83 o -4 1 4 443.02 449.01 5.25 o -3 1 4 121.88 115.79 1.65 o -2 1 4 584.29 621.92 6.23 o -1 1 4 2823.67 2707.70 51.55 o 1 1 4 12979.89 12365.33 156.17 o 2 1 4 111.88 109.63 2.28 o 3 1 4 130.11 141.64 1.98 o 4 1 4 80.35 80.41 2.18 o 5 1 4 4.93 5.09 1.22 o -5 2 4 12.17 9.94 1.49 o -4 2 4 11.50 12.87 0.82 o -3 2 4 227.71 229.43 3.24 o -2 2 4 307.96 323.84 3.72 o -1 2 4 622.60 627.99 7.46 o 0 2 4 189.71 204.11 4.02 o 1 2 4 259.04 270.20 6.56 o 2 2 4 489.73 455.48 5.46 o 3 2 4 1370.23 1378.88 15.35 o 4 2 4 951.12 936.11 15.37 o 5 2 4 12.69 14.83 1.64 o -5 3 4 29.14 36.15 2.44 o -4 3 4 190.24 203.17 3.41 o -3 3 4 25.31 24.04 0.90 o -2 3 4 0.03 -0.03 0.31 o -1 3 4 112.53 123.02 2.14 o 0 3 4 9641.11 9498.58 162.02 o 1 3 4 0.22 -0.31 0.31 o 2 3 4 3666.39 3674.71 38.93 o 3 3 4 7.98 9.64 0.66 o 4 3 4 4.67 5.21 1.12 o 5 3 4 44.83 47.94 3.09 o -5 4 4 23.60 21.27 2.06 o -4 4 4 66.92 65.74 1.86 o -3 4 4 278.69 255.28 4.02 o -2 4 4 321.61 332.38 5.13 o -1 4 4 376.59 367.20 5.28 o 0 4 4 263.24 246.66 4.71 o 1 4 4 3.90 3.64 0.37 o 2 4 4 310.01 318.57 4.45 o 3 4 4 1315.98 1281.95 15.60 o 4 4 4 392.08 402.28 9.45 o 5 4 4 146.66 140.20 4.59 o -5 5 4 47.36 47.54 2.91 o -4 5 4 26.16 26.03 1.45 o -3 5 4 370.83 395.42 6.31 o -2 5 4 26.84 37.23 3.24 o -1 5 4 1554.11 1517.23 19.31 o 0 5 4 315.97 313.85 4.08 o 1 5 4 855.37 883.34 11.66 o 2 5 4 64.94 58.60 2.62 o 3 5 4 1247.35 1213.87 15.16 o 4 5 4 39.06 40.39 2.36 o 5 5 4 93.51 94.84 3.74 o -4 6 4 5.73 9.55 1.14 o -3 6 4 185.26 165.25 3.52 o -2 6 4 200.34 178.72 3.44 o -1 6 4 128.59 138.73 2.70 o 0 6 4 41.18 31.23 1.15 o 1 6 4 15.88 18.92 0.77 o 2 6 4 340.78 329.61 4.98 o 3 6 4 4.77 5.14 0.78 o 4 6 4 156.33 177.89 5.04 o -4 7 4 86.73 96.66 2.69 o -3 7 4 1.88 1.39 0.78 o -2 7 4 44.78 43.37 1.64 o -1 7 4 20.05 20.42 1.41 o 0 7 4 142.90 148.25 2.61 o 1 7 4 1388.88 1363.73 18.02 o 2 7 4 391.16 387.56 5.75 o 3 7 4 197.55 178.06 3.52 o 4 7 4 16.92 19.21 1.95 o -4 8 4 3.73 7.98 1.17 o -3 8 4 0.28 1.95 0.81 o -2 8 4 15.68 25.25 1.38 o -1 8 4 116.08 110.37 2.81 o 0 8 4 80.82 86.13 2.74 o 1 8 4 153.78 160.62 3.81 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