#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:52:10 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108106.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_2108106 _cell_angle_alpha 64.759 _cell_angle_beta 68.019 _cell_angle_gamma 69.500 _cell_length_a 6.5154 _cell_length_b 7.4946 _cell_length_c 8.1299 _exptl_crystal_F_000 262.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file eb5060PDD_295Ksup6.hkl _cod_data_source_block PDD_295K _shelx_title ' PDD_295K in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.93 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -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 1 0 0 2.60 10.44 1.13 o 2 0 0 23606.19 23481.09 118.50 o 3 0 0 1470.28 1532.91 15.04 o 4 0 0 4753.05 4547.47 34.99 o 5 0 0 2035.38 2023.79 31.50 o 6 0 0 1057.67 979.60 24.05 o 7 0 0 627.77 676.25 21.85 o -7 1 0 353.28 329.09 21.88 o -6 1 0 3.62 6.53 2.37 o -5 1 0 1716.19 1774.10 32.74 o -4 1 0 478.09 443.95 12.90 o -3 1 0 5426.62 5521.27 46.00 o -2 1 0 1929.09 1886.29 16.89 o -1 1 0 4308.49 4470.52 26.40 o 0 1 0 4640.26 2607.87 18.54 o 1 1 0 47.98 67.11 3.33 o 2 1 0 7733.38 7690.08 33.70 o 3 1 0 124.39 125.19 6.05 o 4 1 0 2248.78 2199.86 50.56 o 5 1 0 142.12 146.48 8.73 o 6 1 0 328.76 302.72 13.67 o 7 1 0 29.04 32.45 5.02 o -6 2 0 133.48 133.48 12.87 o -5 2 0 241.00 377.47 19.24 o -4 2 0 139.32 134.93 7.01 o -3 2 0 805.77 829.66 29.63 o -2 2 0 113.69 98.62 3.63 o -1 2 0 1478.19 1494.09 17.69 o 0 2 0 1399.84 1383.02 13.00 o 1 2 0 2485.24 2541.81 20.77 o 2 2 0 3136.83 3215.77 25.83 o 3 2 0 1185.62 1198.99 29.38 o 4 2 0 2051.84 2075.26 24.11 o 5 2 0 41.99 78.23 9.82 o 6 2 0 736.66 731.92 31.50 o 7 2 0 64.03 71.35 11.16 o -6 3 0 214.42 236.09 17.94 o -5 3 0 937.70 960.30 32.22 o -4 3 0 446.06 482.59 20.47 o -3 3 0 5190.91 5105.56 59.25 o -2 3 0 755.76 801.26 9.33 o -1 3 0 12831.97 12699.94 58.16 o 0 3 0 65.47 79.22 3.31 o 1 3 0 14295.06 14501.06 50.04 o 2 3 0 1444.59 1420.87 12.22 o 3 3 0 8945.55 8973.34 42.64 o 4 3 0 2209.47 2208.86 63.42 o 5 3 0 2529.52 2520.19 56.55 o 6 3 0 1109.43 1139.67 40.55 o 7 3 0 329.33 321.06 23.20 o -5 4 0 0.15 0.00 3.44 o -4 4 0 1125.25 1162.02 33.95 o -3 4 0 224.18 222.25 13.12 o -2 4 0 1180.24 1158.24 28.27 o -1 4 0 2953.27 2894.61 30.02 o 0 4 0 1158.95 1129.48 48.15 o 1 4 0 5320.71 5219.50 41.36 o 2 4 0 555.81 558.37 17.07 o 3 4 0 2399.71 2394.31 30.36 o 4 4 0 0.27 2.08 1.69 o 5 4 0 830.77 843.26 33.58 o 6 4 0 21.78 17.77 5.45 o 7 4 0 284.90 346.92 24.63 o -4 5 0 0.38 0.00 3.17 o -3 5 0 57.11 58.06 7.54 o -2 5 0 0.18 6.95 2.27 o -1 5 0 248.33 241.99 9.66 o 0 5 0 269.96 264.37 9.43 o 1 5 0 178.24 176.00 6.21 o 2 5 0 465.83 442.30 12.44 o 3 5 0 111.04 96.69 6.42 o 4 5 0 30.96 45.04 9.62 o 5 5 0 263.68 245.04 11.06 o 6 5 0 9.90 13.22 5.36 o -4 6 0 377.38 394.17 22.93 o -3 6 0 76.77 67.25 8.80 o -2 6 0 1079.99 1103.01 31.92 o -1 6 0 55.35 43.37 4.73 o 0 6 0 1838.23 1759.09 27.33 o 1 6 0 90.12 103.09 6.93 o 2 6 0 2339.00 2294.94 93.98 o 3 6 0 535.15 522.01 15.52 o 4 6 0 1505.21 1564.41 28.33 o 5 6 0 465.14 466.62 20.28 o 6 6 0 331.30 390.59 24.94 o -2 7 0 198.16 230.23 16.02 o -1 7 0 285.72 247.71 15.88 o 0 7 0 581.00 629.39 29.80 o 1 7 0 154.92 166.82 10.17 o 2 7 0 715.39 723.16 20.07 o 3 7 0 2.85 2.45 2.75 o 4 7 0 488.23 571.20 24.99 o 5 7 0 15.70 11.16 2.90 o 0 8 0 0.11 1.12 2.02 o 1 8 0 0.04 0.58 1.83 o 2 8 0 0.78 3.18 2.52 o 3 8 0 1.37 1.33 2.25 o 4 8 0 16.62 8.23 4.37 o -2 -8 1 291.27 337.20 15.47 o -1 -8 1 6.68 0.60 6.34 o -4 -7 1 248.37 253.81 17.20 o -3 -7 1 132.15 131.65 12.78 o -2 -7 1 592.58 565.66 18.24 o -1 -7 1 56.11 71.38 6.62 o 0 -7 1 524.08 522.29 23.20 o 1 -7 1 13.92 27.14 5.80 o 2 -7 1 176.52 176.74 10.90 o -5 -6 1 9.79 1.08 3.02 o -4 -6 1 5.20 5.44 2.40 o -3 -6 1 0.69 0.72 2.18 o -2 -6 1 6.04 2.76 2.01 o -1 -6 1 5.77 6.58 3.29 o 0 -6 1 0.07 15.20 4.19 o 1 -6 1 0.45 4.13 1.93 o 2 -6 1 16.45 11.18 2.90 o 3 -6 1 30.42 24.91 4.18 o -6 -5 1 87.38 88.12 12.42 o -5 -5 1 615.15 729.38 32.79 o -4 -5 1 61.16 65.56 5.70 o -3 -5 1 1765.50 1864.09 29.06 o -2 -5 1 30.68 40.04 5.33 o -1 -5 1 2998.88 3057.25 46.97 o 0 -5 1 378.17 343.26 11.20 o 1 -5 1 2085.60 2101.03 43.56 o 2 -5 1 505.81 456.04 14.51 o 3 -5 1 415.82 464.64 24.82 o 4 -5 1 421.82 414.72 21.53 o -6 -4 1 682.92 667.42 32.80 o -5 -4 1 912.54 945.94 36.68 o -4 -4 1 1565.50 1505.27 36.69 o -3 -4 1 3415.74 3445.19 36.84 o -2 -4 1 1516.02 1429.44 28.84 o -1 -4 1 4717.24 4531.95 58.33 o 0 -4 1 79.71 78.42 4.79 o 1 -4 1 4336.25 4296.56 63.34 o 2 -4 1 106.44 103.75 6.33 o 3 -4 1 2487.38 2514.75 33.86 o 4 -4 1 28.13 27.00 7.12 o 5 -4 1 571.65 611.91 27.04 o -7 -3 1 49.97 52.34 10.06 o -6 -3 1 211.28 202.44 17.88 o -5 -3 1 17.30 22.74 6.25 o -4 -3 1 292.24 287.15 9.76 o -3 -3 1 113.11 106.09 4.25 o -2 -3 1 176.87 164.88 5.06 o -1 -3 1 736.78 723.24 12.43 o 0 -3 1 480.05 479.85 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934.24 32.08 o 7 -1 1 233.45 224.13 17.49 o -7 0 1 148.23 148.66 10.68 o -6 0 1 71.90 91.54 14.61 o -5 0 1 849.71 834.91 21.01 o -4 0 1 47.67 41.47 4.37 o -3 0 1 2762.00 2797.38 27.56 o -2 0 1 546.07 560.76 11.16 o -1 0 1 3113.90 3250.14 31.68 o 1 0 1 44.58 57.20 1.44 o 2 0 1 1507.35 1513.30 15.07 o 3 0 1 106.76 97.52 3.34 o 4 0 1 529.96 519.16 10.43 o 5 0 1 364.10 359.12 12.61 o 6 0 1 47.37 48.80 5.23 o 7 0 1 177.05 174.45 10.70 o -6 1 1 20.89 28.01 8.68 o -5 1 1 828.51 776.65 20.08 o -4 1 1 46.38 35.69 3.99 o -3 1 1 4357.02 4241.57 115.49 o -2 1 1 11.15 28.35 2.50 o -1 1 1 8200.32 8451.07 33.45 o 0 1 1 432.97 494.75 5.18 o 1 1 1 5243.69 5683.78 23.06 o 2 1 1 7802.38 8128.76 24.31 o 3 1 1 4129.55 4191.88 31.53 o 4 1 1 4655.06 4867.27 37.07 o 5 1 1 701.47 643.76 12.94 o 6 1 1 1295.14 1284.93 27.14 o 7 1 1 5.57 9.30 3.04 o -6 2 1 757.81 795.43 32.00 o -5 2 1 900.47 830.76 20.63 o -4 2 1 1942.96 1997.86 38.42 o -3 2 1 5138.93 5025.61 40.33 o -2 2 1 1578.39 1673.13 18.84 o -1 2 1 23769.20 23827.54 117.15 o 0 2 1 888.10 951.02 10.64 o 1 2 1 34944.04 37602.02 204.50 o 2 2 1 3.44 5.83 1.17 o 3 2 1 12817.54 12927.94 58.59 o 4 2 1 1408.44 1459.99 20.79 o 5 2 1 3694.02 3598.36 75.35 o 6 2 1 1208.44 1194.66 39.05 o 7 2 1 905.48 889.24 35.61 o -6 3 1 326.69 402.29 23.65 o -5 3 1 24.88 31.75 6.46 o -4 3 1 1344.53 1361.59 35.26 o -3 3 1 92.04 85.65 5.27 o -2 3 1 2613.15 2718.99 63.14 o -1 3 1 1146.39 1124.24 12.15 o 0 3 1 1568.19 1561.65 17.22 o 1 3 1 3488.04 3444.77 23.85 o 2 3 1 467.50 459.38 10.09 o 3 3 1 2499.49 2405.91 26.11 o 4 3 1 223.53 236.51 8.88 o 5 3 1 542.49 520.06 16.49 o 6 3 1 81.16 73.73 10.15 o 7 3 1 104.44 103.61 12.75 o -5 4 1 34.44 53.38 8.53 o -4 4 1 246.06 245.28 15.85 o -3 4 1 54.93 53.51 6.70 o -2 4 1 644.72 642.07 20.51 o -1 4 1 321.46 314.76 6.32 o 0 4 1 2095.60 2021.48 30.88 o 1 4 1 946.35 942.04 12.23 o 2 4 1 2563.60 2495.74 25.91 o 3 4 1 1328.52 1275.52 20.42 o 4 4 1 699.34 704.02 16.33 o 5 4 1 1171.32 1132.80 22.14 o 6 4 1 11.27 6.34 3.80 o 7 4 1 559.01 543.66 29.59 o -4 5 1 720.17 754.24 29.62 o -3 5 1 476.74 474.82 20.98 o -2 5 1 2926.98 2910.67 47.87 o -1 5 1 668.78 641.89 20.63 o 0 5 1 5396.97 5292.91 62.24 o 1 5 1 1.54 1.58 1.51 o 2 5 1 6469.67 6365.64 45.05 o 3 5 1 678.07 654.69 23.21 o 4 5 1 4350.25 4287.15 43.47 o 5 5 1 714.06 750.20 35.95 o 6 5 1 1150.43 1221.47 42.56 o 7 5 1 339.46 323.32 23.38 o -4 6 1 4.46 1.85 2.90 o -3 6 1 401.73 364.67 19.79 o -2 6 1 115.54 139.52 11.44 o -1 6 1 525.93 491.48 20.06 o 0 6 1 1031.07 1035.10 22.87 o 1 6 1 610.93 586.78 15.78 o 2 6 1 1156.98 1140.44 22.08 o 3 6 1 178.66 180.55 8.79 o 4 6 1 476.88 526.42 15.85 o 5 6 1 1.21 0.00 1.73 o 6 6 1 249.36 288.63 21.30 o -2 7 1 52.59 56.13 6.02 o -1 7 1 42.21 42.24 5.13 o 0 7 1 85.51 81.11 6.73 o 1 7 1 211.34 190.09 10.06 o 2 7 1 53.75 52.00 5.42 o 3 7 1 139.69 126.54 11.86 o 4 7 1 101.46 83.10 9.64 o 5 7 1 10.05 9.70 2.82 o 6 7 1 174.35 144.55 14.94 o -1 8 1 346.46 366.83 15.85 o 0 8 1 7.94 1.12 1.80 o 1 8 1 705.51 727.22 21.37 o 2 8 1 23.45 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5 -4 2 75.49 70.82 7.04 o -6 -3 2 395.88 439.80 27.05 o -5 -3 2 263.17 277.10 20.14 o -4 -3 2 1750.41 1825.76 47.93 o -3 -3 2 170.17 167.43 5.88 o -2 -3 2 5439.11 5491.53 41.89 o -1 -3 2 27.25 33.36 3.17 o 0 -3 2 8438.64 8365.99 37.56 o 1 -3 2 417.53 399.65 10.37 o 2 -3 2 4034.11 4039.64 36.08 o 3 -3 2 971.92 952.53 32.04 o 4 -3 2 733.54 754.86 18.95 o 5 -3 2 883.96 902.86 22.81 o 6 -3 2 96.28 99.14 11.64 o -6 -2 2 103.80 91.84 12.60 o -5 -2 2 1537.69 1534.25 46.25 o -4 -2 2 1487.25 1450.06 41.44 o -3 -2 2 3088.67 3114.32 23.18 o -2 -2 2 5634.39 5692.91 44.77 o -1 -2 2 2304.37 2293.96 29.90 o 0 -2 2 8468.31 8459.18 41.93 o 1 -2 2 86.97 80.98 2.82 o 2 -2 2 7562.74 7510.91 89.68 o 3 -2 2 10.83 11.03 2.22 o 4 -2 2 2967.61 2958.71 41.67 o 5 -2 2 2.19 2.65 1.96 o 6 -2 2 537.96 581.33 25.69 o -6 -1 2 58.66 60.07 9.82 o -5 -1 2 191.40 231.85 17.61 o -4 -1 2 16.93 17.56 4.91 o -3 -1 2 245.94 250.35 15.02 o -2 -1 2 70.59 80.07 3.60 o -1 -1 2 83.33 124.31 40.60 o 0 -1 2 227.50 250.07 6.21 o 1 -1 2 87.92 91.74 3.52 o 2 -1 2 31.60 34.74 3.01 o 3 -1 2 26.90 28.24 2.05 o 4 -1 2 105.00 103.67 4.55 o 5 -1 2 84.03 83.92 6.21 o 6 -1 2 10.33 9.33 3.74 o 7 -1 2 183.44 158.21 14.58 o -6 0 2 37.77 52.00 6.28 o -5 0 2 1292.07 1193.00 26.46 o -4 0 2 199.48 212.20 14.67 o -3 0 2 4945.19 4798.39 57.04 o -2 0 2 102.17 123.91 5.98 o -1 0 2 12848.85 12967.14 50.30 o 0 0 2 598.38 625.65 13.18 o 1 0 2 16305.56 16735.20 34.44 o 2 0 2 3309.92 3381.68 19.36 o 3 0 2 6547.76 6432.19 30.99 o 4 0 2 3629.24 3585.02 23.52 o 5 0 2 1161.72 1131.71 14.86 o 6 0 2 1688.59 1712.28 43.85 o 7 0 2 71.96 66.86 9.43 o -6 1 2 1013.87 999.94 26.22 o -5 1 2 422.22 371.19 16.47 o -4 1 2 2804.33 2919.62 36.87 o -3 1 2 4026.88 3886.95 37.15 o -2 1 2 4075.34 4229.17 32.68 o -1 1 2 18613.54 19300.63 61.33 o 0 1 2 3165.70 3276.49 15.24 o 1 1 2 29319.26 30900.51 450.03 o 2 1 2 405.58 380.27 5.13 o 3 1 2 13102.15 13021.92 64.32 o 4 1 2 190.80 205.14 5.45 o 5 1 2 3691.46 3579.88 26.07 o 6 1 2 368.27 374.81 14.06 o 7 1 2 929.91 921.52 50.47 o -6 2 2 125.37 108.35 12.30 o -5 2 2 89.73 100.52 7.65 o -4 2 2 709.05 745.28 31.01 o -3 2 2 0.12 0.60 1.26 o -2 2 2 1740.78 1836.34 24.65 o -1 2 2 63.82 73.50 10.12 o 0 2 2 605.84 655.87 8.48 o 1 2 2 493.27 506.08 26.22 o 2 2 2 12.10 11.05 1.01 o 3 2 2 712.92 708.10 17.17 o 4 2 2 253.94 260.80 6.63 o 5 2 2 46.40 42.03 4.13 o 6 2 2 322.41 340.05 12.55 o 7 2 2 2.55 7.12 3.71 o 8 2 2 100.02 82.02 11.17 o -5 3 2 0.08 0.60 2.48 o -4 3 2 998.85 1015.37 31.26 o -3 3 2 0.84 5.71 1.80 o -2 3 2 3778.30 3809.56 49.58 o -1 3 2 1.64 1.20 0.98 o 0 3 2 6915.36 6811.37 35.80 o 1 3 2 1173.02 1130.37 22.88 o 2 3 2 6996.04 6907.43 38.94 o 3 3 2 4006.28 3897.83 45.63 o 4 3 2 3606.97 3559.92 113.27 o 5 3 2 2402.77 2352.32 105.12 o 6 3 2 401.91 380.64 13.35 o 7 3 2 867.88 877.23 35.84 o 8 3 2 3.14 0.00 2.60 o -5 4 2 593.11 651.26 29.38 o -4 4 2 704.16 684.24 26.95 o -3 4 2 1598.52 1655.27 37.84 o -2 4 2 3650.85 3472.69 34.11 o -1 4 2 1777.02 1787.39 22.57 o 0 4 2 10557.21 10178.02 91.12 o 1 4 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