#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/75/2107542.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_2107542 _cell_angle_alpha 90.000 _cell_angle_beta 105.082 _cell_angle_gamma 90.000 _cell_length_a 8.4791 _cell_length_b 12.1626 _cell_length_c 10.3115 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7567 _cod_data_source_file xk5029aPd_0sup3.hkl _cod_data_source_block aPd_0 _shelx_title ' HPJTPDSO in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.88 _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 0 2 0 1300.08 1569.87 222.99 o 1 2 0 117.20 117.21 20.07 o 1 3 0 2142.28 2122.91 197.40 o 2 3 0 917.36 914.20 184.31 o 0 4 0 19840.12 18688.11 890.92 o 1 4 0 36.47 53.01 13.14 o 2 4 0 486.72 411.57 72.87 o 1 5 0 3350.48 3508.33 105.61 o 2 5 0 19.80 18.21 10.67 o 0 6 0 6819.90 6293.25 325.43 o 1 6 0 3016.65 3316.66 168.26 o 2 6 0 2200.90 1984.05 96.25 o 3 6 0 947.03 1099.57 249.13 o 1 7 0 6486.64 6381.71 175.02 o 2 7 0 1850.34 1905.82 83.91 o 3 7 0 1929.51 1805.11 205.28 o 0 8 0 94.85 167.59 38.35 o 1 8 0 2582.20 2135.08 117.48 o 2 8 0 183.65 176.63 25.69 o 3 8 0 3072.96 3208.76 221.45 o 1 9 0 2239.43 1858.77 161.82 o 2 9 0 1066.41 956.29 80.25 o 3 9 0 2806.91 2771.14 316.15 o 0 10 0 8381.49 7358.91 586.17 o 1 10 0 807.87 736.07 94.33 o 2 10 0 5951.20 5744.34 321.18 o 3 10 0 3612.57 3768.93 359.82 o 1 11 0 5716.84 5466.21 358.48 o 2 11 0 923.12 875.30 96.20 o 3 11 0 1152.23 1111.47 235.72 o 0 12 0 900.18 1052.63 214.98 o 1 12 0 424.78 396.75 76.23 o 2 12 0 485.56 411.33 75.12 o 3 12 0 16.71 -92.53 93.48 o 1 13 0 113.61 114.53 45.51 o 2 13 0 429.04 161.64 101.37 o 3 13 0 167.96 111.71 57.71 o 0 14 0 35.57 97.32 82.61 o 1 14 0 6.98 -30.95 30.95 o 2 14 0 255.79 263.39 70.83 o 3 14 0 364.38 183.52 149.18 o 1 15 0 355.34 311.70 63.81 o 2 15 0 68.89 -45.66 56.44 o 1 0 1 17227.04 15599.10 1375.92 o 1 1 1 3596.23 3658.82 154.54 o 2 1 1 3818.58 4302.63 214.72 o 0 2 1 24452.18 24950.90 873.34 o 1 2 1 5952.12 6068.35 279.14 o 2 2 1 3854.51 3217.51 256.83 o -1 3 1 6803.58 6292.32 254.94 o 0 3 1 8595.52 8394.17 312.60 o 1 3 1 13461.32 14062.57 605.70 o 2 3 1 786.24 646.87 88.87 o 3 3 1 26483.15 27794.26 1573.01 o -1 4 1 6740.79 5413.48 523.16 o 0 4 1 23140.49 21457.47 863.03 o 1 4 1 1723.26 1717.67 75.29 o 2 4 1 4419.13 3673.72 326.13 o 3 4 1 885.30 1097.25 312.68 o -2 5 1 5.31 -2.17 16.80 o -1 5 1 349.88 313.12 34.32 o 0 5 1 5652.83 5387.71 239.52 o 1 5 1 183.99 222.80 19.98 o 2 5 1 1254.84 1214.30 71.34 o 3 5 1 1171.65 1093.44 111.27 o -2 6 1 44.79 -8.83 23.80 o -1 6 1 2499.68 2278.60 94.48 o 0 6 1 9176.40 9285.26 413.63 o 1 6 1 4144.47 3940.27 153.71 o 2 6 1 1183.15 1282.22 102.71 o 3 6 1 1237.49 1183.01 86.42 o -2 7 1 3370.94 3093.20 149.80 o -1 7 1 1871.54 2016.96 87.11 o 0 7 1 8757.89 8152.17 439.58 o 1 7 1 9356.73 7727.25 353.01 o 2 7 1 958.64 1073.79 58.72 o 3 7 1 4627.85 4688.06 218.66 o -2 8 1 3922.55 3991.55 173.97 o -1 8 1 15.80 14.50 9.97 o 0 8 1 7777.45 7271.36 377.69 o 1 8 1 5483.09 4685.14 271.72 o 2 8 1 3314.28 3385.28 207.26 o 3 8 1 90.71 30.97 16.47 o -2 9 1 3258.80 3482.74 151.30 o -1 9 1 6919.09 6505.90 404.94 o 0 9 1 568.62 513.94 52.50 o 1 9 1 3299.74 2822.05 150.81 o 2 9 1 103.28 58.61 20.89 o 3 9 1 1767.55 1804.88 110.69 o 4 9 1 203.30 190.31 137.26 o -3 10 1 3994.49 4153.90 619.05 o -2 10 1 274.26 287.29 52.04 o -1 10 1 5909.50 5416.05 291.83 o 0 10 1 2596.56 2708.27 190.50 o 1 10 1 237.56 201.59 41.16 o 2 10 1 250.80 219.88 36.27 o 3 10 1 311.47 255.26 48.41 o 4 10 1 492.48 566.99 223.38 o -3 11 1 1012.26 1025.36 321.97 o -2 11 1 3390.25 3091.66 211.75 o -1 11 1 893.16 772.45 127.08 o 0 11 1 1604.99 1767.78 139.86 o 1 11 1 177.85 154.86 33.68 o 2 11 1 33.74 0.79 34.40 o 3 11 1 13.88 13.38 22.24 o -2 12 1 381.87 344.20 94.77 o -1 12 1 153.78 233.77 39.55 o 0 12 1 54.90 63.85 37.72 o 1 12 1 145.72 84.29 25.35 o 2 12 1 1361.33 960.34 122.58 o 3 12 1 766.29 559.32 136.92 o -2 13 1 1.15 128.36 142.32 o -1 13 1 114.75 35.75 42.93 o 0 13 1 2.35 -21.53 27.38 o 1 13 1 1755.52 2113.78 208.65 o 2 13 1 146.85 71.30 35.04 o 3 13 1 3241.33 3235.24 314.40 o -2 14 1 173.60 176.91 90.30 o -1 14 1 515.13 495.76 81.82 o 0 14 1 621.71 699.02 112.06 o 1 14 1 398.69 430.82 71.30 o 2 14 1 2735.70 2915.90 239.28 o 3 14 1 164.36 59.06 76.46 o -2 15 1 323.45 470.27 169.26 o -1 15 1 190.90 294.89 68.95 o 0 15 1 5.85 22.08 55.08 o 1 15 1 277.05 253.44 93.83 o 2 15 1 1.23 -79.45 100.70 o 3 15 1 505.69 144.31 107.81 o 2 0 2 4811.42 4949.54 385.15 o 0 1 2 14316.93 14027.30 1451.03 o 1 1 2 4873.18 5058.96 249.01 o 2 1 2 3495.94 3530.24 234.57 o 3 1 2 4883.97 4671.82 175.98 o 0 2 2 4435.63 4371.43 515.40 o 1 2 2 3577.18 3790.21 197.50 o 2 2 2 459.51 339.61 31.53 o 3 2 2 1951.37 2086.86 104.08 o 0 3 2 65989.44 63644.58 2744.18 o 1 3 2 3940.73 4311.48 228.63 o 2 3 2 2529.74 2468.06 134.81 o 3 3 2 529.12 607.96 53.97 o -1 4 2 7929.26 7485.03 432.94 o 0 4 2 181.51 216.13 25.55 o 1 4 2 24231.42 25545.81 1201.13 o 2 4 2 2026.88 2114.42 133.32 o 3 4 2 4072.41 3876.62 222.95 o 4 4 2 11984.39 13212.08 790.61 o -1 5 2 360.57 281.51 45.92 o 0 5 2 2772.80 2801.50 106.28 o 1 5 2 14414.11 13399.15 769.19 o 2 5 2 0.56 -1.46 8.41 o 3 5 2 17530.39 18159.42 924.87 o 4 5 2 717.24 944.52 142.26 o -1 6 2 85.46 91.49 21.03 o 0 6 2 3159.97 3507.75 154.46 o 1 6 2 374.78 370.50 30.85 o 2 6 2 5465.45 5465.04 326.47 o 3 6 2 5044.63 4940.64 271.03 o 4 6 2 12531.63 14343.78 883.64 o -2 7 2 3212.14 2212.55 418.01 o -1 7 2 7.87 -6.50 6.50 o 0 7 2 8480.54 8918.84 318.41 o 1 7 2 1834.58 1752.44 91.37 o 2 7 2 744.16 669.65 55.07 o 3 7 2 5662.58 5653.63 256.34 o 4 7 2 749.84 825.42 150.90 o -2 8 2 1855.20 1676.11 217.08 o -1 8 2 7910.19 7664.18 447.67 o 0 8 2 309.95 283.48 35.50 o 1 8 2 1474.98 1397.42 87.94 o 2 8 2 381.76 240.67 36.77 o 3 8 2 860.04 769.91 68.94 o 4 8 2 13.66 0.35 34.62 o -2 9 2 2801.92 2918.27 631.21 o -1 9 2 1095.64 1118.03 82.82 o 0 9 2 2294.05 2486.17 154.88 o 1 9 2 743.83 663.18 62.76 o 2 9 2 135.55 94.45 31.02 o 3 9 2 132.34 115.06 21.19 o 4 9 2 541.47 579.78 102.19 o -2 10 2 55.72 97.80 122.35 o -1 10 2 437.44 406.39 62.63 o 0 10 2 241.83 162.58 31.78 o 1 10 2 1161.69 981.77 90.14 o 2 10 2 651.41 731.20 91.15 o 3 10 2 189.86 174.45 44.68 o 4 10 2 1119.94 1372.31 193.83 o -2 11 2 31.87 19.59 63.02 o -1 11 2 114.90 117.57 49.90 o 0 11 2 161.89 136.53 33.58 o 1 11 2 423.23 314.21 59.61 o 2 11 2 110.90 103.39 34.10 o 3 11 2 1325.26 1280.84 130.91 o 4 11 2 614.74 729.84 143.09 o -2 12 2 3.91 33.14 51.45 o -1 12 2 1766.34 1677.77 176.69 o 0 12 2 347.31 432.59 76.76 o 1 12 2 735.16 804.87 100.10 o 2 12 2 1300.43 1332.88 127.52 o 3 12 2 480.35 422.67 71.72 o 4 12 2 1066.62 1126.87 176.56 o -2 13 2 2871.85 2568.17 479.75 o -1 13 2 1829.59 1834.98 180.95 o 0 13 2 1803.03 1773.24 173.45 o 1 13 2 4.71 -13.04 34.88 o 2 13 2 2125.59 2216.50 171.26 o 3 13 2 438.64 327.64 66.33 o 4 13 2 57.25 31.01 227.08 o -1 14 2 2178.40 2139.62 177.72 o 0 14 2 8.05 -4.43 57.15 o 1 14 2 2737.02 2965.89 237.55 o 2 14 2 306.56 349.34 66.04 o 3 14 2 411.43 403.07 67.40 o -1 15 2 36.48 52.63 69.92 o 0 15 2 638.91 652.11 132.53 o 1 15 2 1102.26 1151.92 182.20 o 2 15 2 401.50 546.33 224.92 o 1 0 3 13396.48 13516.71 384.85 o 3 0 3 10188.23 10951.80 326.00 o 0 1 3 12660.84 13606.87 553.39 o 1 1 3 3771.05 4197.94 162.63 o 2 1 3 1759.79 1460.18 84.19 o 3 1 3 1906.38 1906.29 86.64 o 4 1 3 15271.59 18130.64 385.33 o 0 2 3 459.98 473.47 55.00 o 1 2 3 165.53 112.38 12.38 o 2 2 3 289.80 221.39 14.97 o 3 2 3 5415.74 5534.06 289.20 o 4 2 3 13373.31 16209.56 517.69 o 0 3 3 1192.49 1199.16 151.37 o 1 3 3 1296.67 1438.23 86.25 o 2 3 3 1.50 5.52 5.03 o 3 3 3 3101.23 2999.77 120.98 o 4 3 3 13.89 14.51 12.15 o 0 4 3 3130.36 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