#------------------------------------------------------------------------------ #$Date: 2016-07-17 03:34:42 +0300 (Sun, 17 Jul 2016) $ #$Revision: 184499 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107631.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_2107631 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.6114 _cell_length_b 20.4778 _cell_length_c 24.6057 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8391 _cod_data_source_file gp5081IIIsup3.hkl _cod_data_source_block III _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.01 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 2158.44 2113.22 58.02 o 4 0 0 2871.25 2519.02 86.45 o 1 1 0 950.58 966.39 33.08 o 2 1 0 4664.70 4495.25 82.75 o 3 1 0 5053.66 4666.69 67.63 o 4 1 0 621.44 613.36 20.65 o 0 2 0 1132.11 994.40 57.15 o 1 2 0 21310.10 22263.91 498.78 o 2 2 0 2090.16 2215.63 48.02 o 3 2 0 3604.60 3434.50 51.49 o 4 2 0 570.14 546.43 20.88 o 5 2 0 758.25 626.14 43.15 o 1 3 0 19348.97 21816.17 512.44 o 2 3 0 32780.88 32875.68 534.21 o 3 3 0 413.38 409.53 10.73 o 4 3 0 15.03 30.57 6.50 o 5 3 0 1229.68 1004.63 40.09 o 0 4 0 16462.12 17078.25 634.82 o 1 4 0 12.04 13.81 5.63 o 2 4 0 1394.03 1439.85 23.06 o 3 4 0 413.14 450.71 11.29 o 4 4 0 9301.13 8687.60 148.08 o 5 4 0 1655.69 1462.34 50.20 o 6 4 0 39.76 1151.15 136.75 o 1 5 0 5562.43 6213.91 101.82 o 2 5 0 228.78 236.10 9.31 o 3 5 0 9.71 10.86 5.27 o 4 5 0 469.16 509.90 15.60 o 5 5 0 7.82 6.40 10.77 o 6 5 0 600.92 547.10 33.26 o 7 5 0 27.68 116.95 40.12 o 0 6 0 275.76 310.22 16.97 o 1 6 0 8609.72 9136.15 142.83 o 2 6 0 4389.55 4218.05 67.68 o 3 6 0 7449.00 7171.42 116.70 o 4 6 0 2533.26 2426.77 47.36 o 5 6 0 9.90 37.53 11.56 o 6 6 0 787.22 792.01 37.67 o 7 6 0 101.29 111.10 29.89 o 1 7 0 818.83 872.00 15.85 o 2 7 0 792.26 713.52 14.91 o 3 7 0 213.18 226.02 8.60 o 4 7 0 371.42 367.78 12.78 o 5 7 0 627.14 523.32 20.43 o 6 7 0 31.82 139.52 22.78 o 7 7 0 129.61 270.62 43.06 o 0 8 0 7529.41 7699.91 167.41 o 1 8 0 1146.00 1020.07 18.58 o 2 8 0 269.09 231.46 8.76 o 3 8 0 246.14 371.81 13.98 o 4 8 0 140.55 192.52 10.21 o 5 8 0 129.72 164.10 11.14 o 6 8 0 1715.23 1828.83 81.80 o 7 8 0 16.62 59.38 14.12 o 1 9 0 961.76 903.63 17.04 o 2 9 0 1926.71 1939.65 33.72 o 3 9 0 1916.49 2030.41 36.48 o 4 9 0 2641.78 2643.27 60.84 o 5 9 0 41.99 101.08 20.03 o 6 9 0 62.45 160.65 12.80 o 7 9 0 372.29 414.27 24.19 o 0 10 0 1238.48 1151.52 29.34 o 1 10 0 250.09 274.08 9.09 o 2 10 0 31.41 54.27 6.84 o 3 10 0 1325.11 1278.13 23.73 o 4 10 0 11.31 70.49 13.37 o 5 10 0 61.78 124.76 9.60 o 6 10 0 7.30 82.76 11.95 o 7 10 0 1018.48 867.46 100.84 o 1 11 0 235.02 295.65 10.86 o 2 11 0 1553.32 1629.89 30.54 o 3 11 0 726.19 837.92 19.95 o 4 11 0 2847.88 2965.32 54.04 o 5 11 0 108.60 644.03 28.25 o 6 11 0 289.31 395.09 22.67 o 7 11 0 50.46 54.82 16.55 o 0 12 0 375.15 355.25 21.30 o 1 12 0 587.39 563.30 15.18 o 2 12 0 1508.33 1538.58 33.80 o 3 12 0 295.03 363.40 11.24 o 4 12 0 832.11 961.57 27.25 o 5 12 0 346.30 527.99 16.26 o 6 12 0 692.47 828.06 34.22 o 1 13 0 849.84 813.62 21.95 o 2 13 0 5.99 19.61 7.55 o 3 13 0 89.20 241.43 24.69 o 4 13 0 12.61 89.90 9.17 o 5 13 0 9.58 53.66 9.35 o 6 13 0 7.45 69.51 15.81 o 0 14 0 216.52 178.06 17.68 o 1 14 0 99.94 108.19 11.50 o 2 14 0 352.79 355.24 12.99 o 3 14 0 1400.31 1955.58 73.22 o 4 14 0 441.17 539.30 16.80 o 5 14 0 2170.99 2194.91 47.54 o 6 14 0 34.98 83.42 8.47 o 1 15 0 343.05 382.78 17.51 o 3 15 0 1670.53 1680.54 34.24 o 4 15 0 14.68 62.85 10.62 o 5 15 0 3.75 31.13 8.24 o 6 15 0 70.80 158.96 14.95 o 0 16 0 27.51 38.92 19.56 o 1 16 0 199.65 199.35 19.57 o 2 16 0 37.11 128.37 45.37 o 3 16 0 180.61 165.74 12.48 o 4 16 0 625.98 737.43 22.35 o 5 16 0 166.26 177.19 10.84 o 1 17 0 7.20 37.25 16.78 o 2 17 0 1559.11 1450.18 39.30 o 3 17 0 1219.12 1338.71 30.82 o 4 17 0 1196.92 1615.28 41.81 o 5 17 0 295.63 313.75 18.70 o 0 18 0 425.32 460.24 40.81 o 1 18 0 94.31 91.59 19.78 o 2 18 0 5.49 4.65 12.83 o 3 18 0 1.97 -4.36 10.18 o 4 18 0 61.73 42.84 9.38 o 5 18 0 280.54 341.08 16.31 o 1 19 0 2.08 2.89 18.08 o 2 19 0 525.99 530.92 24.71 o 3 19 0 3.19 103.36 15.40 o 4 19 0 837.84 847.54 42.26 o 0 20 0 2790.86 2687.46 125.75 o 1 20 0 1998.02 1906.88 76.37 o 2 20 0 932.77 1002.35 39.32 o 3 20 0 17.25 42.70 12.74 o 4 20 0 279.09 312.57 24.04 o 1 21 0 398.89 496.96 35.53 o 2 21 0 27.31 40.21 15.96 o 3 21 0 246.07 475.67 25.14 o 4 21 0 0.41 5.71 57.56 o 0 22 0 121.69 59.78 30.23 o 1 22 0 23.40 44.67 18.57 o 2 22 0 154.29 189.01 17.80 o 3 22 0 499.89 145.87 21.90 o 1 23 0 112.24 72.27 18.96 o 2 23 0 228.33 188.30 27.71 o 0 24 0 32.26 10.41 20.87 o 1 24 0 52.19 44.25 14.87 o 1 0 1 1187.83 1013.45 28.44 o 2 0 1 4345.38 4126.69 73.84 o 3 0 1 1480.60 1470.03 23.28 o 4 0 1 89.68 77.06 9.74 o -5 1 1 1219.86 971.95 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1 1302.72 1234.92 72.35 o -5 4 1 691.43 699.84 29.07 o -4 4 1 4129.99 3417.00 71.02 o -3 4 1 3936.93 3843.85 58.80 o -2 4 1 4012.43 4199.83 65.39 o -1 4 1 811.28 801.14 23.38 o 0 4 1 644.52 750.40 24.58 o 1 4 1 805.57 822.98 25.91 o 2 4 1 3808.22 4015.42 61.46 o 3 4 1 3592.38 3525.70 61.25 o 4 4 1 4073.80 3530.29 95.70 o 5 4 1 640.47 593.61 25.93 o 6 4 1 1236.42 1171.14 62.21 o -7 5 1 274.12 220.68 53.07 o -6 5 1 0.25 54.36 18.32 o -5 5 1 218.12 246.76 18.36 o -4 5 1 914.02 880.56 20.52 o -3 5 1 5143.11 5317.18 79.44 o -2 5 1 2267.10 2220.61 34.59 o -1 5 1 5741.64 5834.54 94.57 o 0 5 1 18984.14 19283.90 507.77 o 1 5 1 5929.62 5941.75 96.86 o 2 5 1 2020.24 1926.10 33.52 o 3 5 1 5013.85 5219.50 84.42 o 4 5 1 904.91 898.99 21.21 o 5 5 1 254.75 272.34 16.34 o 6 5 1 3.24 25.92 14.41 o 7 5 1 267.00 282.07 51.82 o -7 6 1 97.68 78.99 46.33 o -6 6 1 1001.88 1008.71 40.27 o -5 6 1 288.24 309.26 27.36 o -4 6 1 1351.88 1294.43 28.93 o -3 6 1 1105.70 1237.31 24.69 o -2 6 1 3224.14 3236.41 51.93 o 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34.95 o -1 19 1 982.70 942.90 38.67 o 0 19 1 1.32 15.91 19.66 o 1 19 1 831.10 755.38 37.12 o 2 19 1 900.16 883.42 33.28 o 3 19 1 590.27 580.01 23.01 o 4 19 1 306.33 440.94 19.39 o -4 20 1 48.24 63.96 10.35 o -3 20 1 203.50 234.77 19.13 o -2 20 1 80.52 129.13 18.42 o -1 20 1 266.18 273.83 25.23 o 0 20 1 53.63 61.85 21.24 o 1 20 1 259.12 258.38 25.49 o 2 20 1 103.65 125.97 20.31 o 3 20 1 192.78 220.97 18.11 o 4 20 1 47.37 40.39 10.20 o -3 21 1 1194.07 1296.32 57.81 o -2 21 1 377.59 438.69 29.60 o -1 21 1 593.03 620.23 38.95 o 0 21 1 681.65 675.82 38.09 o 1 21 1 635.93 609.58 39.26 o 2 21 1 396.32 473.96 26.67 o 3 21 1 1175.99 1301.29 50.21 o -3 22 1 63.02 75.70 13.67 o -2 22 1 250.51 215.53 28.14 o -1 22 1 34.27 40.03 18.04 o 0 22 1 269.20 245.51 28.76 o 1 22 1 36.01 32.38 19.75 o 2 22 1 238.36 275.43 24.47 o 3 22 1 48.67 67.02 14.99 o -2 23 1 103.74 67.81 15.04 o -1 23 1 209.11 186.36 20.60 o 0 23 1 1097.61 574.35 49.33 o 1 23 1 216.54 216.77 37.67 o 2 23 1 92.33 83.77 14.86 o -1 24 1 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