#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107619.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_2107619 _cell_angle_alpha 90.000 _cell_angle_beta 96.648 _cell_angle_gamma 90.000 _cell_length_a 7.0534 _cell_length_b 11.5465 _cell_length_c 13.4903 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7998 _cod_data_source_file xk5029cPdT1sup80.hkl _cod_data_source_block cPdT7 _shelx_title ' PDJPTB_8_390_00 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.51 _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 5198.19 5110.09 27.06 o 4 0 0 5633.33 5775.76 60.35 o 6 0 0 747.06 788.50 26.73 o 8 0 0 53.96 40.38 6.18 o 1 1 0 1147.16 1252.32 92.68 o 2 1 0 3732.39 3610.31 18.10 o 3 1 0 390.01 367.54 7.74 o 4 1 0 4145.15 3928.91 35.57 o 5 1 0 0.83 2.44 1.11 o 6 1 0 70.33 82.07 5.01 o 7 1 0 41.29 41.43 3.38 o 8 1 0 1611.38 1718.35 30.96 o 0 2 0 38760.86 39442.68 136.68 o 1 2 0 6953.48 6697.88 36.98 o 2 2 0 2.15 24.27 10.71 o 3 2 0 769.55 739.25 18.95 o 4 2 0 2256.26 2253.43 30.82 o 5 2 0 206.69 178.75 5.17 o 6 2 0 587.62 602.71 11.24 o 7 2 0 361.63 395.31 11.35 o 8 2 0 4.64 5.21 3.09 o 1 3 0 49831.79 48387.95 135.60 o 2 3 0 12171.68 11171.97 627.06 o 3 3 0 738.99 710.91 30.29 o 4 3 0 1239.18 1253.36 24.37 o 5 3 0 1433.25 1466.34 17.15 o 6 3 0 65.08 75.31 3.50 o 7 3 0 120.04 115.42 6.00 o 8 3 0 527.36 524.48 19.19 o 0 4 0 7760.23 7247.10 82.63 o 1 4 0 9.48 16.67 3.14 o 2 4 0 194.65 221.90 31.23 o 3 4 0 4324.59 4072.29 82.65 o 4 4 0 1270.94 1276.40 18.49 o 5 4 0 217.80 194.04 8.68 o 6 4 0 1396.38 1409.45 39.68 o 7 4 0 868.57 881.35 19.01 o 8 4 0 10.55 10.30 2.92 o 1 5 0 7528.97 7462.14 67.88 o 2 5 0 7468.58 7516.06 116.21 o 3 5 0 188.14 192.11 19.78 o 4 5 0 248.58 249.86 11.30 o 5 5 0 2164.89 2240.42 27.95 o 6 5 0 58.82 62.99 5.16 o 7 5 0 4.15 7.68 2.88 o 8 5 0 61.47 55.22 4.78 o 0 6 0 345.42 320.94 22.26 o 1 6 0 518.62 523.03 20.18 o 2 6 0 383.28 375.16 28.29 o 3 6 0 10566.88 10771.46 70.43 o 4 6 0 13.17 17.11 2.22 o 5 6 0 1.07 0.45 2.35 o 6 6 0 432.34 442.44 12.91 o 7 6 0 428.93 383.81 43.28 o 1 7 0 3232.77 3193.34 55.03 o 2 7 0 610.63 587.59 12.25 o 3 7 0 523.93 566.24 9.47 o 4 7 0 22.04 25.07 2.75 o 5 7 0 3307.04 3387.38 183.92 o 6 7 0 12.24 9.48 3.20 o 7 7 0 42.09 41.30 3.25 o 0 8 0 8.33 9.54 1.70 o 1 8 0 602.68 606.81 8.36 o 2 8 0 20.64 20.62 2.16 o 3 8 0 5258.27 5227.94 40.34 o 4 8 0 24.46 23.14 2.94 o 5 8 0 1.39 -3.02 3.02 o 6 8 0 0.18 6.45 4.14 o 1 9 0 1226.16 1246.82 14.12 o 2 9 0 504.78 509.56 10.46 o 3 9 0 172.55 174.63 7.43 o 4 9 0 116.84 113.27 6.43 o 5 9 0 1495.60 1619.81 32.09 o 6 9 0 3.94 4.78 2.32 o 0 10 0 1272.99 1216.96 20.00 o 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97.35 o 2 1 1 683.85 667.25 46.10 o 3 1 1 4805.37 5001.53 43.59 o 4 1 1 730.65 763.29 17.57 o 5 1 1 493.20 531.69 12.45 o 6 1 1 5.05 8.72 1.82 o 7 1 1 277.97 294.13 12.29 o 8 1 1 33.27 34.12 4.16 o -8 2 1 9.78 8.63 2.81 o -7 2 1 427.42 414.16 11.52 o -6 2 1 259.66 302.92 12.38 o -5 2 1 633.92 625.80 8.94 o -4 2 1 5011.77 5009.50 79.83 o -3 2 1 753.38 700.00 11.61 o -2 2 1 3025.02 2804.90 65.36 o -1 2 1 6010.59 5899.03 66.04 o 0 2 1 1164.31 1399.15 26.19 o 1 2 1 13826.65 14024.19 207.27 o 2 2 1 1071.47 1130.88 49.93 o 3 2 1 7814.90 7769.44 52.94 o 4 2 1 499.27 566.19 13.23 o 5 2 1 187.39 185.81 4.98 o 6 2 1 1.60 2.31 0.96 o 7 2 1 765.14 801.04 25.09 o 8 2 1 10.89 5.77 2.96 o -8 3 1 238.24 214.07 12.35 o -7 3 1 731.91 780.06 26.82 o -6 3 1 11.14 11.97 1.70 o -5 3 1 3173.42 3216.04 20.53 o -4 3 1 348.12 364.20 20.80 o -3 3 1 757.90 777.82 21.35 o -2 3 1 1258.60 1249.48 62.63 o -1 3 1 2728.11 2568.44 45.40 o 0 3 1 2673.75 2576.90 29.94 o 1 3 1 4106.89 3824.68 46.73 o 2 3 1 10477.62 10298.55 167.13 o 3 3 1 3229.28 3120.10 64.68 o 4 3 1 3731.39 3677.79 45.86 o 5 3 1 1184.19 1181.44 12.93 o 6 3 1 1890.79 1936.54 27.25 o 7 3 1 533.63 567.20 17.97 o 8 3 1 216.86 232.87 12.78 o -8 4 1 0.14 -0.34 1.62 o -7 4 1 375.50 401.13 13.74 o -6 4 1 1580.92 1629.41 20.35 o -5 4 1 117.75 124.37 4.53 o -4 4 1 4162.50 4317.38 31.97 o -3 4 1 6464.04 6346.07 105.76 o -2 4 1 7473.06 7141.67 349.09 o -1 4 1 14768.86 14038.86 127.38 o 0 4 1 6662.61 6359.58 96.14 o 1 4 1 15205.34 14987.62 132.35 o 2 4 1 282.74 249.48 19.08 o 3 4 1 2321.92 2301.44 62.65 o 4 4 1 605.98 603.28 16.07 o 5 4 1 1263.05 1258.08 15.76 o 6 4 1 455.46 439.07 10.10 o 7 4 1 348.99 368.33 17.17 o 8 4 1 4.47 2.65 1.97 o -8 5 1 123.65 99.98 6.65 o -7 5 1 290.96 281.78 10.24 o -6 5 1 179.48 182.66 8.65 o -5 5 1 131.63 133.65 6.42 o -4 5 1 510.02 503.14 8.26 o -3 5 1 823.38 783.42 39.97 o -2 5 1 8092.03 7929.54 120.92 o -1 5 1 1595.79 1478.12 31.47 o 0 5 1 152.12 152.10 9.75 o 1 5 1 1487.09 1520.37 29.46 o 2 5 1 6312.59 6508.44 110.99 o 3 5 1 49.48 52.13 10.27 o 4 5 1 1240.03 1234.28 31.20 o 5 5 1 1201.67 1181.80 20.78 o 6 5 1 1649.17 1698.63 27.10 o 7 5 1 158.39 146.08 9.98 o 8 5 1 45.02 32.59 2.69 o -7 6 1 56.92 60.13 4.21 o -6 6 1 1807.57 1927.20 67.12 o -5 6 1 139.61 153.36 6.68 o -4 6 1 2925.54 2937.38 26.51 o -3 6 1 733.80 748.86 25.60 o -2 6 1 7205.54 6939.93 122.19 o -1 6 1 1567.26 1507.84 35.37 o 0 6 1 740.21 696.62 23.69 o 1 6 1 145.71 176.14 11.30 o 2 6 1 697.17 679.52 38.85 o 3 6 1 14.21 24.98 3.55 o 4 6 1 1434.69 1423.95 28.05 o 5 6 1 3.86 6.22 2.29 o 6 6 1 1701.59 1723.22 50.12 o 7 6 1 4.52 5.33 1.68 o -7 7 1 2.58 2.59 1.10 o -6 7 1 259.00 272.23 13.48 o -5 7 1 0.01 4.78 3.12 o -4 7 1 1749.43 1765.72 22.05 o -3 7 1 38.94 44.98 2.95 o -2 7 1 13665.15 13866.60 70.36 o -1 7 1 19.07 17.56 4.53 o 0 7 1 247.87 234.96 15.15 o 1 7 1 613.19 623.83 23.98 o 2 7 1 8732.19 8895.44 68.40 o 3 7 1 370.41 342.05 12.25 o 4 7 1 293.70 288.27 8.97 o 5 7 1 59.80 74.64 9.32 o 6 7 1 1669.92 1720.70 30.74 o 7 7 1 3.08 4.20 2.17 o -6 8 1 704.38 741.76 19.82 o -5 8 1 86.86 102.18 8.52 o -4 8 1 750.51 811.47 15.59 o -3 8 1 19.00 16.05 2.88 o -2 8 1 5496.93 5258.60 27.88 o -1 8 1 422.28 449.08 8.20 o 0 8 1 1597.10 1645.03 21.66 o 1 8 1 166.01 156.13 5.12 o 2 8 1 247.69 249.55 6.82 o 3 8 1 3.33 2.10 1.38 o 4 8 1 1667.82 1683.29 26.29 o 5 8 1 269.61 279.82 23.14 o 6 8 1 955.53 938.71 109.46 o 7 8 1 2.25 1.35 1.02 o -6 9 1 24.34 31.41 5.34 o -5 9 1 374.49 410.33 15.43 o -4 9 1 798.79 795.92 18.90 o -3 9 1 63.01 53.62 4.03 o -2 9 1 3006.17 2896.92 24.60 o -1 9 1 15.68 14.57 1.74 o 0 9 1 260.98 251.70 5.98 o 1 9 1 0.37 6.02 1.59 o 2 9 1 1106.96 1125.86 16.59 o 3 9 1 18.89 15.02 2.25 o 4 9 1 753.79 741.11 18.23 o 5 9 1 119.19 100.52 15.69 o 6 9 1 464.95 342.41 16.90 o -6 10 1 178.53 161.52 9.89 o -5 10 1 0.02 -0.38 1.19 o -4 10 1 1024.29 1122.31 18.87 o -3 10 1 693.43 725.56 15.38 o -2 10 1 1370.75 1371.25 18.07 o -1 10 1 1727.23 1759.16 16.33 o 0 10 1 1717.49 1741.84 17.91 o 1 10 1 971.19 949.75 14.46 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148.06 130.49 5.98 o -8 5 2 74.79 77.36 6.04 o -7 5 2 649.93 644.59 15.58 o -6 5 2 41.15 45.29 4.44 o -5 5 2 275.36 307.18 8.19 o -4 5 2 2109.26 2205.94 20.86 o -3 5 2 162.44 183.13 16.20 o -2 5 2 4406.80 4466.36 71.76 o -1 5 2 2733.33 2567.02 90.17 o 0 5 2 435.15 432.44 17.14 o 1 5 2 1615.79 1521.19 29.33 o 2 5 2 1718.48 1790.23 58.29 o 3 5 2 76.96 85.55 13.61 o 4 5 2 773.92 741.43 15.98 o 5 5 2 3114.28 3096.53 26.16 o 6 5 2 199.26 191.11 8.42 o 7 5 2 27.96 21.82 3.91 o 8 5 2 69.33 62.74 5.05 o -7 6 2 303.77 273.88 14.95 o -6 6 2 247.50 267.81 10.09 o -5 6 2 23.03 29.52 3.05 o -4 6 2 67.45 74.05 3.98 o -3 6 2 17142.01 16604.88 87.16 o -2 6 2 185.34 181.29 15.56 o -1 6 2 18.13 46.78 22.50 o 0 6 2 167.69 156.17 11.45 o 1 6 2 15003.85 14922.43 107.10 o 2 6 2 112.42 132.25 18.06 o 3 6 2 583.83 624.72 10.32 o 4 6 2 219.82 199.16 8.39 o 5 6 2 74.23 88.74 5.53 o 6 6 2 24.65 27.56 3.37 o 7 6 2 281.71 282.92 11.45 o -7 7 2 632.05 655.60 13.31 o -6 7 2 0.04 0.77 2.31 o -5 7 2 332.80 393.01 16.11 o -4 7 2 2.46 1.80 1.25 o -3 7 2 227.77 187.80 5.94 o -2 7 2 14.71 25.31 4.54 o -1 7 2 6670.26 6562.78 85.29 o 0 7 2 911.28 901.02 35.30 o 1 7 2 2690.40 2700.31 81.90 o 2 7 2 15.45 13.53 1.63 o 3 7 2 271.52 272.07 7.14 o 4 7 2 20.82 17.11 2.10 o 5 7 2 4268.87 4551.99 44.49 o 6 7 2 11.08 20.61 7.64 o 7 7 2 43.76 40.29 5.46 o -6 8 2 1.37 4.10 3.09 o -5 8 2 89.03 88.02 7.31 o -4 8 2 234.33 221.74 8.38 o -3 8 2 8759.61 8830.30 55.79 o -2 8 2 286.49 262.92 6.12 o -1 8 2 0.84 7.86 3.01 o 0 8 2 157.59 139.89 4.52 o 1 8 2 5034.91 4972.29 37.22 o 2 8 2 1019.01 982.91 13.74 o 3 8 2 239.22 251.94 8.52 o 4 8 2 2.65 3.15 1.68 o 5 8 2 224.30 237.54 12.70 o 6 8 2 33.10 36.25 6.60 o 7 8 2 427.18 362.44 11.64 o -6 9 2 145.85 167.51 11.73 o -5 9 2 294.13 293.06 12.96 o -4 9 2 505.59 533.18 15.51 o -3 9 2 34.92 34.11 3.32 o -2 9 2 1124.47 1156.85 14.37 o -1 9 2 5559.37 5393.54 31.79 o 0 9 2 677.59 601.43 10.49 o 1 9 2 247.55 238.83 7.09 o 2 9 2 569.86 543.09 15.69 o 3 9 2 270.56 249.67 9.25 o 4 9 2 132.40 138.81 7.06 o 5 9 2 1636.30 1704.37 62.47 o 6 9 2 8.53 13.04 3.40 o -6 10 2 167.70 169.12 10.20 o -5 10 2 30.19 29.59 4.80 o -4 10 2 26.28 26.14 3.70 o -3 10 2 1580.49 1598.13 22.02 o -2 10 2 1.47 5.34 1.36 o -1 10 2 5.50 3.82 1.20 o 0 10 2 752.62 755.41 12.04 o 1 10 2 779.35 782.14 13.70 o 2 10 2 279.14 275.27 18.33 o 3 10 2 676.03 686.28 26.10 o 4 10 2 556.58 531.14 13.22 o 5 10 2 2.34 4.33 3.26 o 6 10 2 79.41 61.07 4.67 o -5 11 2 516.56 545.15 18.50 o -4 11 2 718.49 730.84 16.72 o -3 11 2 8.69 13.36 2.69 o -2 11 2 442.88 463.71 9.93 o -1 11 2 2758.25 2788.09 31.14 o 0 11 2 147.82 145.88 5.65 o 1 11 2 23.57 22.13 2.82 o 2 11 2 633.54 629.36 19.76 o 3 11 2 485.65 500.04 32.45 o 4 11 2 69.93 66.20 8.56 o 5 11 2 308.37 252.86 11.66 o -4 12 2 1.11 1.85 1.31 o -3 12 2 173.20 168.10 11.86 o -2 12 2 248.96 257.29 15.81 o -1 12 2 0.22 1.00 2.23 o 0 12 2 1050.67 1116.86 20.57 o 1 12 2 106.23 117.88 6.77 o 2 12 2 2.93 3.64 1.88 o 3 12 2 220.44 206.93 26.38 o 4 12 2 662.68 523.84 17.53 o 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