#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108312.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_2108312 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.8062 _cell_length_b 19.3000 _cell_length_c 8.8433 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8413 _cod_data_source_file aw5013PB32sup13.hkl _cod_data_source_block PB32 _shelx_title ' file DDJOB.res = = DIRDIF output for SHELX' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.35 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -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 0 0 -10 1858.33 1909.16 94.59 o 2 0 -10 683.54 753.19 47.95 o 0 1 -10 1060.06 1120.65 41.19 o 1 1 -10 35.91 35.09 6.24 o 2 1 -10 930.17 930.80 30.07 o 0 2 -10 2447.16 2492.60 84.20 o 1 2 -10 11.64 12.54 6.21 o 2 2 -10 818.71 826.72 27.80 o 0 3 -10 1502.28 1563.48 54.81 o 1 3 -10 170.61 168.91 9.62 o 2 3 -10 185.53 189.46 11.85 o 0 4 -10 465.98 475.40 22.88 o 1 4 -10 410.98 393.05 14.65 o 2 4 -10 338.42 370.16 18.71 o 0 5 -10 1980.89 1993.02 79.40 o 1 5 -10 177.81 181.76 11.28 o 2 5 -10 294.89 307.05 17.72 o 0 6 -10 86.96 99.31 11.38 o 1 6 -10 260.32 279.53 16.45 o 0 7 -10 86.73 84.10 12.70 o 2 0 -9 589.27 575.39 28.08 o 4 0 -9 2883.16 2881.92 211.15 o 1 1 -9 19.79 17.82 5.26 o 2 1 -9 1208.19 1255.97 45.48 o 3 1 -9 143.42 130.59 13.28 o 4 1 -9 1414.89 1411.04 69.98 o 1 2 -9 220.40 230.65 9.66 o 2 2 -9 1183.18 1193.77 41.98 o 3 2 -9 137.79 141.78 10.81 o 4 2 -9 1570.87 1699.01 77.32 o 1 3 -9 2331.19 2370.66 66.27 o 2 3 -9 825.31 855.58 26.60 o 3 3 -9 68.84 79.97 7.90 o 4 3 -9 955.29 992.38 49.68 o 1 4 -9 286.82 282.15 11.90 o 2 4 -9 316.80 328.85 13.84 o 3 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3542.68 3387.69 159.73 o 1 11 2 906.85 823.66 39.16 o 2 11 2 421.34 425.59 14.64 o 3 11 2 5185.98 5174.91 142.73 o 4 11 2 268.62 269.83 10.54 o 5 11 2 2815.17 2769.95 100.67 o 6 11 2 499.00 493.88 23.04 o 7 11 2 163.52 161.18 15.83 o 0 12 2 5466.55 5407.44 292.59 o 1 12 2 853.39 814.26 29.29 o 2 12 2 2684.03 2662.97 93.79 o 3 12 2 2177.53 2167.18 63.31 o 4 12 2 458.67 459.93 15.67 o 5 12 2 382.80 370.59 16.23 o 6 12 2 1300.19 1190.59 152.34 o 7 12 2 311.95 294.60 19.61 o 0 13 2 6243.19 5897.37 321.33 o 2 13 2 1663.80 1645.66 59.93 o 3 13 2 624.89 567.31 36.37 o 4 13 2 181.65 176.11 8.23 o 5 13 2 1473.76 1215.40 77.00 o 6 13 2 1595.28 1671.64 81.33 o 7 13 2 102.15 108.09 11.92 o 0 14 2 1779.56 1571.86 77.36 o 1 14 2 586.07 586.80 23.46 o 2 14 2 1684.56 1667.09 64.00 o 3 14 2 1090.73 1107.54 32.43 o 4 14 2 11.13 14.19 4.35 o 5 14 2 313.74 302.45 17.73 o 6 14 2 711.09 767.33 45.00 o 7 14 2 136.53 146.36 16.91 o 0 15 2 4916.20 4933.89 252.79 o 1 15 2 224.43 225.11 11.44 o 2 15 2 1750.71 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255.98 40.39 o 6 12 5 114.47 106.05 26.33 o 1 13 5 1787.81 1918.00 68.86 o 2 13 5 1154.24 1205.43 43.14 o 3 13 5 139.24 139.80 10.38 o 4 13 5 2218.10 2107.79 87.57 o 5 13 5 2.56 -4.15 8.31 o 6 13 5 168.09 151.87 23.85 o 1 14 5 366.39 378.21 17.82 o 2 14 5 1632.54 1780.69 61.26 o 3 14 5 185.62 194.63 12.32 o 4 14 5 1084.43 1061.33 47.84 o 5 14 5 60.71 63.35 10.37 o 1 15 5 424.97 446.57 19.51 o 2 15 5 676.16 642.81 26.09 o 3 15 5 31.68 11.80 8.23 o 4 15 5 2942.77 3143.43 111.30 o 5 15 5 48.59 48.36 10.33 o 1 16 5 235.39 246.51 14.98 o 2 16 5 1730.65 1883.98 82.11 o 3 16 5 32.90 45.24 12.42 o 4 16 5 1934.32 2044.97 71.84 o 1 17 5 404.33 449.99 19.71 o 2 17 5 1392.88 1431.12 62.08 o 3 17 5 14.31 4.91 11.68 o 4 17 5 2416.06 2558.36 107.61 o 1 18 5 193.03 202.95 15.01 o 3 18 5 72.35 63.86 12.14 o 1 19 5 743.36 766.03 46.18 o 2 19 5 886.36 902.84 43.07 o 1 20 5 825.21 857.92 51.52 o 0 0 6 10283.19 10975.84 539.74 o 2 0 6 2211.79 2183.05 144.54 o 4 0 6 749.18 776.81 54.32 o 0 1 6 5008.95 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6 458.79 449.15 29.64 o 2 11 6 1019.01 1015.37 45.37 o 3 11 6 1198.52 1241.05 56.82 o 4 11 6 169.14 160.96 12.50 o 5 11 6 709.61 769.29 44.87 o 6 11 6 579.46 589.54 38.71 o 1 12 6 301.59 286.33 21.79 o 2 12 6 241.28 227.87 19.94 o 3 12 6 1206.24 1198.90 52.13 o 4 12 6 63.51 60.96 9.47 o 5 12 6 1069.35 1010.29 57.79 o 0 13 6 2538.54 2687.07 174.78 o 1 13 6 1936.84 1907.08 97.20 o 2 13 6 1302.73 1342.81 70.81 o 3 13 6 1165.74 1157.98 48.91 o 4 13 6 12.05 11.98 8.59 o 5 13 6 348.26 360.36 25.46 o 0 14 6 4036.59 4312.49 309.17 o 1 14 6 54.72 46.88 10.10 o 2 14 6 601.18 620.86 34.89 o 3 14 6 225.31 217.82 24.80 o 4 14 6 61.87 70.47 10.23 o 5 14 6 87.79 88.44 11.42 o 0 15 6 1273.32 1326.41 98.96 o 1 15 6 222.75 226.28 19.87 o 2 15 6 966.70 966.91 55.36 o 3 15 6 44.87 44.84 12.78 o 4 15 6 81.65 90.15 11.12 o 0 16 6 3427.43 3739.22 225.56 o 1 16 6 33.12 34.09 9.97 o 2 16 6 2036.91 2055.10 108.13 o 3 16 6 0.51 -6.08 12.16 o 4 16 6 47.31 36.06 14.07 o 0 17 6 1233.39 1401.95 74.46 o 1 17 6 274.41 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61.56 o 3 5 8 1405.71 1428.74 62.83 o 4 5 8 12.43 7.95 9.10 o 5 5 8 995.72 980.99 52.01 o 0 6 8 997.47 987.85 52.92 o 2 6 8 105.32 103.66 9.65 o 3 6 8 1935.16 1909.69 81.64 o 4 6 8 98.00 84.06 11.93 o 5 6 8 1376.20 1310.58 70.56 o 0 7 8 292.87 291.92 30.47 o 1 7 8 773.25 726.17 46.34 o 2 7 8 76.84 71.26 8.30 o 3 7 8 2357.89 2359.71 101.17 o 4 7 8 104.52 96.02 13.03 o 5 7 8 1020.07 975.71 58.12 o 0 8 8 164.31 164.38 22.44 o 1 8 8 629.42 601.24 35.66 o 2 8 8 66.31 70.26 8.86 o 3 8 8 1527.74 1596.26 69.01 o 4 8 8 100.94 90.83 12.50 o 5 8 8 1276.97 1315.95 76.49 o 0 9 8 54.35 46.29 14.64 o 1 9 8 683.64 656.60 42.08 o 2 9 8 68.61 61.96 8.80 o 3 9 8 2277.30 2288.20 99.26 o 4 9 8 47.81 47.68 9.50 o 0 10 8 1173.80 1214.93 101.32 o 1 10 8 277.87 268.31 20.62 o 2 10 8 267.98 261.08 20.64 o 3 10 8 1014.16 1019.18 45.56 o 4 10 8 58.84 54.91 10.20 o 0 11 8 1523.52 1589.28 119.98 o 2 11 8 596.57 602.35 39.74 o 3 11 8 1523.43 1572.25 62.35 o 4 11 8 39.09 40.94 9.62 o 0 12 8 646.57 622.11 52.43 o 1 12 8 466.79 492.63 33.32 o 2 12 8 464.99 472.91 32.23 o 3 12 8 803.82 801.23 38.38 o 0 13 8 1975.77 2037.56 147.85 o 1 13 8 79.87 85.05 16.41 o 2 13 8 760.20 804.09 46.92 o 0 14 8 2017.44 2166.05 170.05 o 1 14 8 67.77 70.48 13.65 o 2 14 8 593.68 572.25 33.95 o 2 0 9 693.47 710.34 30.03 o 4 0 9 3275.43 3432.94 228.86 o 1 1 9 47.62 49.74 5.36 o 2 1 9 1277.09 1334.52 43.07 o 3 1 9 142.39 149.31 13.53 o 4 1 9 1403.64 1446.39 106.28 o 1 2 9 192.30 197.13 10.78 o 2 2 9 1193.10 1190.02 39.72 o 3 2 9 109.52 115.24 10.50 o 4 2 9 1328.38 1353.10 116.20 o 1 3 9 2354.30 2340.36 84.58 o 2 3 9 656.11 689.31 35.47 o 3 3 9 72.80 77.78 9.39 o 4 3 9 976.97 918.52 74.63 o 1 4 9 319.05 321.10 17.12 o 2 4 9 267.95 285.52 17.47 o 3 4 9 34.24 28.75 8.32 o 4 4 9 562.12 587.07 36.32 o 1 5 9 534.11 558.35 28.18 o 2 5 9 836.33 836.99 36.46 o 3 5 9 660.57 620.03 29.43 o 4 5 9 575.30 560.11 33.64 o 1 6 9 2100.93 2080.41 88.97 o 2 6 9 441.90 425.75 22.53 o 3 6 9 638.12 601.04 31.50 o 4 6 9 512.12 501.23 24.99 o 1 7 9 1413.71 1407.92 60.93 o 2 7 9 213.20 208.91 15.21 o 3 7 9 362.75 364.38 21.48 o 1 8 9 2352.92 2353.22 97.55 o 2 8 9 62.47 54.45 12.52 o 3 8 9 68.22 65.65 12.90 o 1 9 9 1244.92 1224.66 64.46 o 2 9 9 337.65 305.21 24.68 o 3 9 9 752.52 720.37 34.45 o 1 10 9 2110.01 2128.81 110.31 o 2 10 9 82.22 80.62 14.19 o 1 11 9 1025.87 1074.64 58.03 o 2 0 10 509.04 524.44 34.46 o 0 1 10 1071.96 1135.70 61.38 o 1 1 10 45.82 47.73 8.99 o 2 1 10 852.02 869.08 31.25 o 0 2 10 2121.37 2197.70 178.56 o 1 2 10 22.72 27.52 8.55 o 2 2 10 800.99 810.99 28.85 o 0 3 10 1415.16 1472.37 116.20 o 1 3 10 117.95 124.54 11.75 o 2 3 10 291.98 273.33 14.27 o 0 4 10 485.30 501.42 43.46 o 1 4 10 350.41 335.04 20.42 o 2 4 10 337.25 368.06 18.10 o 0 5 10 1930.01 1940.02 147.62 o 1 5 10 242.44 230.39 15.66 o 2 5 10 324.20 317.96 16.52 o 0 6 10 133.86 113.60 20.78 o 1 6 10 288.93 268.47 17.84 o 0 7 10 106.15 111.72 20.08 o