#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107615.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_2107615 _cell_angle_alpha 90.000 _cell_angle_beta 96.705 _cell_angle_gamma 90.000 _cell_length_a 7.0010 _cell_length_b 11.3406 _cell_length_c 13.3463 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8004 _cod_data_source_file xk5029cPdT1sup76.hkl _cod_data_source_block cPdT3 _shelx_title ' PDJPTB_3_190_00 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.95 _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 5873.59 5714.33 35.91 o 4 0 0 7454.81 7467.14 66.95 o 6 0 0 1915.31 1962.09 40.83 o 8 0 0 239.93 197.10 13.18 o 1 1 0 851.40 945.41 46.55 o 2 1 0 3459.59 3365.89 19.51 o 3 1 0 547.62 519.39 8.84 o 4 1 0 5443.05 5290.72 78.57 o 5 1 0 60.96 61.70 3.38 o 6 1 0 234.18 256.18 8.64 o 7 1 0 220.80 214.47 7.47 o 8 1 0 7773.53 7637.22 53.91 o 0 2 0 40267.97 43371.17 155.17 o 1 2 0 8272.92 8081.16 120.63 o 2 2 0 18.48 39.79 6.58 o 3 2 0 592.15 586.91 13.62 o 4 2 0 3300.96 3263.80 35.75 o 5 2 0 205.90 207.44 6.08 o 6 2 0 1343.98 1383.11 22.12 o 7 2 0 1256.44 1305.86 24.67 o 8 2 0 76.04 67.19 8.09 o 1 3 0 52873.14 51766.08 2187.30 o 2 3 0 16692.13 15787.81 895.45 o 3 3 0 775.34 739.25 31.18 o 4 3 0 2153.72 2179.25 31.14 o 5 3 0 2002.62 2024.60 24.62 o 6 3 0 190.45 202.56 5.73 o 7 3 0 705.20 718.63 24.75 o 8 3 0 2493.54 2458.83 40.02 o 0 4 0 10849.04 10084.16 97.42 o 1 4 0 703.12 689.20 17.93 o 2 4 0 63.54 90.14 12.14 o 3 4 0 3690.08 3494.38 75.83 o 4 4 0 2346.86 2422.23 24.43 o 5 4 0 368.46 355.56 9.06 o 6 4 0 5155.95 5240.70 46.98 o 7 4 0 2300.86 2302.75 29.97 o 8 4 0 125.43 113.89 11.75 o 1 5 0 8644.68 8453.93 133.76 o 2 5 0 13374.45 13701.81 158.60 o 3 5 0 280.30 293.00 24.74 o 4 5 0 626.96 638.13 33.37 o 5 5 0 3422.59 3527.23 34.95 o 6 5 0 275.45 265.42 10.58 o 7 5 0 15.20 22.85 5.45 o 8 5 0 179.23 167.63 7.97 o 0 6 0 821.14 795.65 34.74 o 1 6 0 432.95 406.84 18.05 o 2 6 0 150.26 162.78 19.92 o 3 6 0 16275.65 16312.17 77.03 o 4 6 0 311.95 299.42 8.76 o 5 6 0 13.30 18.06 6.05 o 6 6 0 2609.57 2765.23 31.51 o 7 6 0 961.37 921.90 34.91 o 1 7 0 3322.43 3228.46 55.99 o 2 7 0 4775.00 4685.56 51.84 o 3 7 0 475.06 516.50 9.18 o 4 7 0 319.25 339.93 11.93 o 5 7 0 7895.63 8117.99 218.86 o 6 7 0 23.46 25.57 6.08 o 0 8 0 21.11 18.09 3.42 o 1 8 0 1461.08 1464.46 21.16 o 2 8 0 283.68 274.42 7.16 o 3 8 0 8623.91 8544.36 57.14 o 4 8 0 451.86 433.87 13.37 o 5 8 0 64.05 74.85 8.70 o 6 8 0 215.13 216.90 11.44 o 1 9 0 1197.91 1170.96 14.90 o 2 9 0 248.10 267.47 7.76 o 3 9 0 314.76 335.26 10.84 o 4 9 0 24.57 27.65 4.20 o 5 9 0 5347.76 5653.29 144.21 o 6 9 0 75.97 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10763.31 35.11 o 2 1 1 647.35 610.43 22.59 o 3 1 1 6417.48 6537.55 44.66 o 4 1 1 949.24 1009.03 24.30 o 5 1 1 282.18 329.47 9.69 o 6 1 1 20.29 27.26 3.16 o 7 1 1 535.31 543.82 13.53 o 8 1 1 95.16 91.20 6.78 o -8 2 1 4.17 11.34 4.94 o -7 2 1 1342.75 1382.01 20.56 o -6 2 1 465.53 510.25 11.14 o -5 2 1 1157.04 1140.59 11.20 o -4 2 1 7564.03 7481.42 50.27 o -3 2 1 819.50 756.11 11.97 o -2 2 1 3025.06 2741.69 67.64 o -1 2 1 4489.17 4299.33 57.93 o 0 2 1 640.09 815.99 20.30 o 1 2 1 16061.26 16055.80 159.96 o 2 2 1 1404.23 1450.10 65.11 o 3 2 1 9416.07 9219.41 177.56 o 4 2 1 356.72 403.29 11.10 o 5 2 1 214.35 219.94 6.24 o 6 2 1 201.69 183.78 5.84 o 7 2 1 2918.32 2852.60 37.41 o 8 2 1 81.81 77.45 8.47 o -8 3 1 947.32 863.32 24.08 o -7 3 1 2339.81 2470.73 46.07 o -6 3 1 19.14 23.96 2.66 o -5 3 1 6315.88 6456.86 31.09 o -4 3 1 67.11 85.04 7.93 o -3 3 1 1256.99 1340.57 28.63 o -2 3 1 464.65 454.23 20.52 o -1 3 1 6885.71 6437.10 125.51 o 0 3 1 2934.48 2760.08 43.24 o 1 3 1 6459.42 6056.99 40.60 o 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2615.88 38.32 o 2 5 1 6911.11 6874.54 113.47 o 3 5 1 123.33 108.96 15.77 o 4 5 1 2092.44 2097.93 29.68 o 5 5 1 4484.31 4475.28 39.93 o 6 5 1 4062.06 4261.15 41.76 o 7 5 1 715.82 669.95 20.61 o -7 6 1 400.46 405.90 11.67 o -6 6 1 4097.64 4359.35 52.53 o -5 6 1 498.09 518.15 18.45 o -4 6 1 4994.92 4875.41 30.04 o -3 6 1 5231.24 5098.21 30.07 o -2 6 1 11866.97 11573.44 161.21 o -1 6 1 2427.58 2286.36 43.93 o 0 6 1 1020.64 931.11 27.18 o 1 6 1 833.69 849.97 24.95 o 2 6 1 1014.68 956.69 46.02 o 3 6 1 27.34 35.82 4.24 o 4 6 1 2748.86 2768.17 22.14 o 5 6 1 4.68 7.63 3.46 o 6 6 1 3818.87 3765.86 65.58 o 7 6 1 3.98 13.34 3.14 o -7 7 1 2.32 4.84 2.01 o -6 7 1 657.49 734.64 21.64 o -5 7 1 109.63 124.13 10.21 o -4 7 1 3004.28 3051.90 30.01 o -3 7 1 121.63 115.21 4.89 o -2 7 1 19382.16 19710.57 106.39 o -1 7 1 464.67 482.94 22.29 o 0 7 1 785.01 727.58 29.24 o 1 7 1 2293.38 2312.37 46.45 o 2 7 1 11146.05 11599.62 63.46 o 3 7 1 1599.15 1579.83 31.34 o 4 7 1 352.38 353.91 12.39 o 5 7 1 1524.54 1562.91 102.78 o 6 7 1 5919.84 5967.32 42.80 o -6 8 1 1667.71 1731.42 39.81 o -5 8 1 595.48 659.00 24.95 o -4 8 1 625.23 685.86 15.03 o -3 8 1 1780.27 1698.58 22.64 o -2 8 1 7972.73 7836.00 34.31 o -1 8 1 516.24 542.49 9.18 o 0 8 1 1494.20 1606.99 18.34 o 1 8 1 16.26 18.83 1.97 o 2 8 1 465.14 473.35 11.69 o 3 8 1 109.41 121.75 6.71 o 4 8 1 4073.84 4156.94 66.20 o 5 8 1 650.59 661.88 55.48 o 6 8 1 3248.26 3075.95 279.85 o -6 9 1 96.25 105.08 9.58 o -5 9 1 581.22 641.14 13.28 o -4 9 1 3121.88 3112.91 46.21 o -3 9 1 449.75 438.12 11.98 o -2 9 1 7754.32 7477.46 53.45 o -1 9 1 294.61 295.33 7.15 o 0 9 1 662.99 624.57 14.16 o 1 9 1 99.75 112.48 6.55 o 2 9 1 2228.78 2241.30 22.19 o 3 9 1 177.46 169.50 7.98 o 4 9 1 1578.11 1611.63 26.36 o 5 9 1 19.97 19.56 6.02 o 6 9 1 1816.63 1557.84 33.46 o -5 10 1 9.52 10.18 2.62 o -4 10 1 3379.29 3436.76 38.23 o -3 10 1 389.15 409.23 9.18 o -2 10 1 2599.93 2658.79 21.43 o -1 10 1 3471.58 3554.60 35.35 o 0 10 1 4721.98 4616.89 30.98 o 1 10 1 1240.07 1243.01 16.64 o 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435.94 18.72 o 8 4 2 851.53 814.89 25.24 o -8 5 2 633.86 599.58 15.72 o -7 5 2 2121.17 2262.58 28.26 o -6 5 2 143.12 152.33 8.31 o -5 5 2 463.31 532.22 10.77 o -4 5 2 3466.93 3591.24 25.63 o -3 5 2 459.47 460.36 26.51 o -2 5 2 6708.74 6467.17 138.84 o -1 5 2 1475.95 1349.60 32.80 o 0 5 2 791.92 778.89 23.06 o 1 5 2 587.96 557.73 17.80 o 2 5 2 2856.86 2871.70 73.84 o 3 5 2 136.63 160.90 19.19 o 4 5 2 1674.28 1674.98 22.83 o 5 5 2 5418.20 5421.48 41.16 o 6 5 2 1206.87 1215.18 18.45 o 7 5 2 388.35 411.77 16.28 o -7 6 2 543.42 534.73 20.65 o -6 6 2 1149.19 1216.89 21.16 o -5 6 2 15.73 21.80 4.92 o -4 6 2 22.79 33.78 3.05 o -3 6 2 23797.79 23627.38 107.58 o -2 6 2 1462.89 1435.03 43.85 o -1 6 2 18.25 19.68 5.67 o 0 6 2 1297.84 1165.30 50.01 o 1 6 2 21793.30 21607.09 192.15 o 2 6 2 53.87 72.27 14.04 o 3 6 2 914.07 965.16 13.03 o 4 6 2 637.96 658.29 11.68 o 5 6 2 287.38 316.94 10.41 o 6 6 2 263.87 269.93 10.36 o 7 6 2 1035.35 988.19 27.98 o -7 7 2 2736.95 2737.94 26.15 o -6 7 2 11.09 12.25 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729.64 24.51 o 3 9 2 519.72 523.15 15.05 o 4 9 2 1110.18 1134.61 22.34 o 5 9 2 5187.91 5197.39 135.70 o 6 9 2 468.62 425.54 16.71 o -6 10 2 179.91 189.13 10.13 o -5 10 2 235.02 248.52 8.99 o -4 10 2 1117.40 1109.56 22.10 o -3 10 2 4220.60 4307.90 48.30 o -2 10 2 346.88 354.62 7.81 o -1 10 2 136.82 136.73 4.93 o 0 10 2 137.23 145.36 6.44 o 1 10 2 1789.70 1779.93 20.89 o 2 10 2 974.99 940.00 43.63 o 3 10 2 1820.53 1795.78 35.95 o 4 10 2 385.18 380.11 11.11 o 5 10 2 281.40 252.13 15.51 o -5 11 2 3149.45 3076.23 40.53 o -4 11 2 1023.32 1037.89 19.23 o -3 11 2 40.38 48.86 8.69 o -2 11 2 444.26 463.83 17.19 o -1 11 2 10238.89 10208.66 67.76 o 0 11 2 29.34 34.80 3.58 o 1 11 2 82.13 76.30 8.22 o 2 11 2 268.67 265.96 13.49 o 3 11 2 2774.27 2739.49 177.13 o 4 11 2 1371.33 1195.13 34.26 o 5 11 2 1306.96 1109.44 22.31 o -4 12 2 145.84 159.08 9.29 o -3 12 2 481.26 487.27 20.21 o -2 12 2 338.49 344.64 18.66 o -1 12 2 27.91 27.50 4.00 o 0 12 2 1511.90 1562.70 27.71 o 1 12 2 183.46 219.95 11.86 o 2 12 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