#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108309.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_2108309 _cell_angle_alpha 90.000 _cell_angle_beta 94.966 _cell_angle_gamma 90.000 _cell_length_a 16.9516 _cell_length_b 5.2521 _cell_length_c 28.7604 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file aw5013PC44sup10.hkl _cod_data_source_block PC44 _shelx_title ' PC44 in P 1 21/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 546.78 _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 3 0 0 35.28 32.29 3.24 o 4 0 0 1221.42 1041.21 22.41 o 5 0 0 253.68 232.70 10.67 o 6 0 0 4604.35 4513.26 106.10 o 7 0 0 68.77 62.22 8.96 o 8 0 0 7808.57 7686.92 179.53 o 9 0 0 1.04 8.55 9.52 o 10 0 0 5407.10 5446.46 131.62 o 11 0 0 281.34 288.90 20.86 o 12 0 0 1240.27 1231.56 42.80 o 13 0 0 11.50 20.81 17.47 o 14 0 0 2641.03 2522.75 73.20 o 15 0 0 83.95 128.87 40.49 o 16 0 0 2096.81 2074.39 93.01 o 17 0 0 274.11 306.03 72.62 o 18 0 0 1707.71 1739.50 128.73 o 19 0 0 502.04 399.39 72.62 o 20 0 0 11.95 0.00 62.71 o 1 1 0 358.82 151.83 19.80 o 2 1 0 7765.35 7996.16 176.28 o 3 1 0 807.32 784.71 15.24 o 4 1 0 2570.40 2323.78 44.99 o 5 1 0 84.69 64.54 6.09 o 6 1 0 6008.65 5820.75 103.66 o 7 1 0 6756.53 6978.75 127.50 o 8 1 0 7662.77 7665.16 129.72 o 9 1 0 659.33 656.40 19.32 o 10 1 0 2377.27 2554.53 49.12 o 11 1 0 3.66 -3.21 9.42 o 12 1 0 771.53 769.06 24.88 o 13 1 0 93.71 84.35 13.80 o 14 1 0 2041.72 1911.51 47.54 o 15 1 0 38.20 90.75 24.78 o 16 1 0 1778.82 1836.91 71.11 o 17 1 0 39.86 75.92 46.21 o 18 1 0 784.39 860.74 59.56 o 19 1 0 405.64 412.47 50.14 o 20 1 0 943.09 739.37 115.53 o 0 2 0 1304.34 1155.27 56.11 o 2 2 0 1238.89 995.79 141.93 o 3 2 0 1520.27 1572.29 89.12 o 4 2 0 940.82 975.18 27.74 o 5 2 0 254.05 195.18 16.42 o 6 2 0 1201.74 1354.09 34.99 o 7 2 0 338.16 408.09 15.59 o 8 2 0 632.55 531.73 16.47 o 9 2 0 3116.47 3032.09 58.94 o 10 2 0 1720.71 1688.84 34.11 o 11 2 0 211.65 197.27 13.28 o 12 2 0 28.62 27.86 12.04 o 13 2 0 1487.56 1453.86 37.91 o 14 2 0 884.03 855.59 36.73 o 15 2 0 1006.18 1006.64 71.35 o 16 2 0 98.44 130.69 44.03 o 17 2 0 6.96 42.69 52.81 o 18 2 0 133.81 182.60 38.00 o 19 2 0 230.91 311.99 46.01 o 1 3 0 1256.26 1167.32 33.68 o 2 3 0 396.89 367.77 26.63 o 3 3 0 5629.38 5304.80 366.38 o 4 3 0 426.42 375.17 42.91 o 5 3 0 4803.28 4939.38 141.87 o 6 3 0 33.95 74.50 11.58 o 7 3 0 1223.94 1160.13 37.25 o 8 3 0 0.14 23.25 13.74 o 9 3 0 13.92 -1.72 14.03 o 10 3 0 97.22 126.42 17.88 o 11 3 0 590.30 559.09 27.06 o 12 3 0 147.64 160.40 15.99 o 13 3 0 73.13 35.53 17.95 o 14 3 0 0.29 0.38 20.04 o 15 3 0 2944.12 2772.96 120.55 o 16 3 0 12.56 70.72 33.46 o 17 3 0 21.12 71.00 46.96 o 18 3 0 0.06 125.43 62.71 o 0 4 0 354.80 332.93 31.43 o 1 4 0 4429.00 4350.75 102.78 o 2 4 0 65.21 43.41 35.67 o 3 4 0 205.76 228.88 27.12 o 4 4 0 2068.63 2308.49 80.63 o 5 4 0 2369.18 2384.12 86.13 o 6 4 0 144.16 219.37 56.11 o 7 4 0 360.43 410.45 26.33 o 8 4 0 68.23 74.95 17.60 o 9 4 0 1637.70 1642.15 83.64 o 10 4 0 17.69 12.73 22.73 o 11 4 0 97.55 115.50 27.40 o 12 4 0 73.15 84.90 30.06 o 13 4 0 163.11 185.53 34.37 o 14 4 0 134.32 244.00 48.18 o 15 4 0 84.01 123.41 79.22 o 1 5 0 83.43 95.56 22.84 o 2 5 0 86.87 84.22 25.68 o 3 5 0 493.04 490.19 43.86 o 4 5 0 361.40 482.35 44.19 o 5 5 0 69.44 112.65 34.20 o 6 5 0 436.83 580.06 58.21 o 7 5 0 29.03 42.91 56.11 o 8 5 0 178.24 219.22 28.68 o 9 5 0 104.57 117.96 28.94 o 10 5 0 56.45 78.46 31.23 o 11 5 0 110.46 217.66 41.19 o 12 5 0 236.63 313.91 45.97 o 0 6 0 1746.61 1628.66 91.64 o 1 6 0 25.96 58.37 36.26 o 2 6 0 316.26 407.60 49.55 o 3 6 0 2.20 70.55 73.62 o 4 6 0 22.36 40.23 53.33 o 6 6 0 58.42 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114.46 110.19 13.77 o 14 1 1 53.63 87.23 17.31 o 15 1 1 398.27 454.55 32.34 o 16 1 1 73.92 166.20 66.40 o 17 1 1 683.66 700.33 64.23 o 18 1 1 156.14 190.36 41.26 o 19 1 1 1250.57 1182.87 173.29 o 20 1 1 7.22 40.49 47.80 o -19 2 1 54.02 82.52 46.68 o -18 2 1 1.45 14.80 56.11 o -17 2 1 137.30 251.66 46.96 o -16 2 1 473.98 514.51 54.51 o -15 2 1 619.02 663.84 32.25 o -14 2 1 953.12 836.90 35.72 o -13 2 1 1185.04 1122.45 33.51 o -12 2 1 1072.94 937.44 27.34 o -11 2 1 466.17 478.70 19.80 o -10 2 1 397.21 342.49 15.96 o -9 2 1 61.42 58.32 8.97 o -8 2 1 227.64 239.43 13.44 o -7 2 1 3449.48 3729.67 66.12 o -6 2 1 1854.39 1966.74 40.70 o -5 2 1 726.40 713.98 51.89 o -4 2 1 1928.97 1861.94 49.55 o -3 2 1 192.15 173.70 22.08 o -2 2 1 6161.84 4297.59 254.16 o -1 2 1 4699.40 4687.08 201.35 o 0 2 1 27.07 9.90 13.20 o 1 2 1 595.84 542.22 29.71 o 2 2 1 3318.97 2515.18 151.83 o 3 2 1 782.48 739.37 52.81 o 4 2 1 680.57 630.50 19.79 o 5 2 1 119.10 132.57 11.65 o 6 2 1 10.39 31.37 7.42 o 7 2 1 1787.36 1668.87 32.12 o 8 2 1 99.63 190.63 10.86 o 9 2 1 1042.50 951.77 24.28 o 10 2 1 452.36 466.39 18.07 o 11 2 1 210.01 206.50 13.30 o 12 2 1 1916.09 1680.69 36.93 o 13 2 1 40.62 46.16 13.96 o 14 2 1 373.00 380.59 23.95 o 15 2 1 8.68 71.51 21.57 o 16 2 1 57.31 90.38 34.98 o 17 2 1 203.42 216.32 38.46 o 18 2 1 1458.92 1588.41 75.07 o 19 2 1 47.80 43.42 45.47 o -18 3 1 29.72 74.27 52.46 o -17 3 1 33.88 154.55 52.16 o -16 3 1 889.05 848.12 46.99 o -15 3 1 1.51 1.86 21.44 o -14 3 1 547.32 514.81 30.43 o -13 3 1 49.78 31.96 17.07 o -12 3 1 5.57 -13.60 13.60 o -11 3 1 34.29 51.46 18.44 o -10 3 1 384.23 379.87 26.40 o -9 3 1 9.71 1.83 17.64 o -8 3 1 400.63 411.25 22.72 o -7 3 1 135.97 129.94 14.97 o -6 3 1 4770.55 5020.82 121.47 o -5 3 1 38.59 -5.78 13.48 o -4 3 1 3.63 -14.85 24.76 o -3 3 1 772.47 623.36 45.11 o -2 3 1 8.86 -0.60 20.94 o -1 3 1 977.01 803.00 70.24 o 0 3 1 230.20 265.22 30.81 o 1 3 1 1154.15 1046.94 34.70 o 2 3 1 200.60 218.39 19.34 o 3 3 1 693.80 619.16 37.13 o 4 3 1 1340.61 1455.64 92.42 o 5 3 1 41.49 20.00 16.50 o 6 3 1 49.58 35.58 18.50 o 7 3 1 126.32 139.00 17.20 o 8 3 1 4.64 5.86 16.20 o 9 3 1 2.98 10.54 14.03 o 10 3 1 71.27 55.35 17.29 o 11 3 1 45.60 27.95 14.25 o 12 3 1 1.03 -14.27 14.27 o 13 3 1 54.30 63.78 19.44 o 14 3 1 2.73 -2.09 33.95 o 15 3 1 21.03 101.19 27.21 o 16 3 1 42.40 49.21 27.08 o 17 3 1 10.80 82.52 59.41 o -15 4 1 1.25 53.52 44.91 o -14 4 1 273.78 315.01 44.91 o -13 4 1 406.62 442.57 42.29 o -12 4 1 18.96 -15.00 29.57 o -11 4 1 36.96 60.57 26.58 o -10 4 1 140.35 143.44 22.95 o -9 4 1 4.45 -6.70 18.63 o -8 4 1 122.98 150.68 28.93 o -7 4 1 28.98 18.96 15.48 o -6 4 1 137.28 197.50 59.41 o -5 4 1 154.42 169.43 32.43 o -4 4 1 1123.94 1140.19 53.59 o -3 4 1 97.51 118.22 26.14 o -2 4 1 2371.22 2472.86 64.05 o -1 4 1 832.31 850.65 41.09 o 0 4 1 759.23 719.85 29.77 o 1 4 1 1071.47 1076.86 34.74 o 2 4 1 3030.65 3168.39 112.75 o 3 4 1 136.94 150.23 26.14 o 4 4 1 5545.56 5841.75 170.40 o 5 4 1 63.39 61.73 22.03 o 6 4 1 156.76 126.60 20.69 o 7 4 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2614.98 2539.82 67.26 o 2 1 2 131.63 101.20 6.00 o 3 1 2 82.33 74.70 4.56 o 4 1 2 108.01 83.10 5.25 o 5 1 2 199.95 222.59 8.93 o 6 1 2 7.68 32.79 5.46 o 7 1 2 416.97 368.00 14.81 o 8 1 2 9306.68 9668.14 179.23 o 9 1 2 90.40 81.94 8.97 o 10 1 2 9.59 9.49 8.93 o 11 1 2 23.79 20.78 10.24 o 12 1 2 464.01 506.46 22.59 o 13 1 2 559.17 553.57 27.31 o 14 1 2 325.59 297.31 22.60 o 15 1 2 506.42 523.49 35.49 o 16 1 2 571.30 620.27 45.14 o 17 1 2 9.47 47.34 72.62 o 18 1 2 392.89 381.28 39.82 o 19 1 2 647.00 773.79 74.69 o 20 1 2 32.08 -35.04 79.22 o -19 2 2 56.41 182.83 47.76 o -18 2 2 117.25 185.42 38.10 o -17 2 2 761.41 943.24 59.56 o -16 2 2 233.64 260.98 39.00 o -15 2 2 934.41 894.34 38.64 o -14 2 2 1.49 -13.34 16.50 o -13 2 2 1083.62 952.63 30.36 o -12 2 2 3.78 -4.95 12.13 o -11 2 2 162.65 156.40 12.63 o -10 2 2 953.38 931.05 23.53 o -9 2 2 515.66 493.25 18.73 o -8 2 2 2878.40 2728.35 47.08 o -7 2 2 4546.11 4726.91 83.18 o -6 2 2 325.94 334.82 14.98 o -5 2 2 4418.28 4425.45 155.32 o -4 2 2 349.22 366.99 14.37 o -3 2 2 80.75 13.20 23.11 o -2 2 2 17.41 0.66 11.05 o -1 2 2 491.12 474.65 51.16 o 0 2 2 2037.13 1718.64 59.21 o 1 2 2 10500.37 10863.80 334.19 o 2 2 2 3875.94 4037.15 130.45 o 3 2 2 5069.94 5165.69 244.26 o 4 2 2 280.40 249.77 13.07 o 5 2 2 1968.37 2036.75 57.49 o 6 2 2 327.67 307.64 13.64 o 7 2 2 1664.40 1477.91 28.52 o 8 2 2 1492.40 1698.28 32.71 o 9 2 2 19.35 -1.17 8.40 o 10 2 2 252.71 251.92 13.86 o 11 2 2 0.05 -11.80 11.80 o 12 2 2 348.47 394.52 19.07 o 13 2 2 42.32 54.11 14.60 o 14 2 2 51.88 70.53 19.66 o 15 2 2 0.98 23.94 20.17 o 16 2 2 173.70 198.97 37.10 o 17 2 2 1079.29 995.04 68.82 o 18 2 2 182.82 223.55 38.00 o 19 2 2 135.67 100.61 59.53 o -18 3 2 48.59 257.46 69.32 o -17 3 2 1208.12 1195.59 95.06 o -16 3 2 405.79 423.60 43.46 o -15 3 2 187.69 140.19 25.59 o -14 3 2 214.55 217.74 22.55 o -13 3 2 791.59 799.32 35.97 o -12 3 2 6.39 -5.04 14.43 o -11 3 2 2018.87 2008.85 48.33 o -10 3 2 19.29 14.66 15.84 o -9 3 2 741.44 652.47 40.71 o -8 3 2 22.65 41.33 12.56 o -7 3 2 6.97 -4.85 13.36 o -6 3 2 156.91 167.89 33.35 o -5 3 2 1470.77 1468.97 42.19 o -4 3 2 757.54 742.67 72.62 o -3 3 2 1908.83 1419.33 112.23 o -2 3 2 395.74 360.17 72.62 o -1 3 2 4732.11 4756.43 152.54 o 0 3 2 29.52 18.25 15.18 o 1 3 2 4322.79 4232.38 110.84 o 2 3 2 606.91 607.11 34.78 o 3 3 2 7.48 0.00 18.24 o 4 3 2 202.91 192.55 25.36 o 5 3 2 3996.99 4525.54 103.16 o 6 3 2 1.01 0.00 14.76 o 7 3 2 503.50 450.21 33.15 o 8 3 2 75.40 72.62 16.27 o 9 3 2 2491.93 2415.90 74.95 o 10 3 2 3.45 -6.81 17.01 o 11 3 2 550.00 463.10 26.08 o 12 3 2 45.73 47.36 15.36 o 13 3 2 2650.38 2549.89 78.44 o 14 3 2 0.09 15.23 19.54 o 15 3 2 522.89 473.37 42.72 o 16 3 2 0.40 50.60 26.40 o 17 3 2 443.23 514.27 45.74 o -15 4 2 44.61 66.56 45.92 o -14 4 2 4.03 32.60 41.33 o -13 4 2 1174.19 1163.66 69.64 o -12 4 2 194.16 216.54 34.58 o -11 4 2 24.81 37.20 25.48 o -10 4 2 16.00 28.61 21.92 o -9 4 2 565.32 598.82 36.84 o -8 4 2 161.54 130.74 20.67 o -7 4 2 2609.48 2672.56 72.81 o -6 4 2 1312.76 1408.87 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