#------------------------------------------------------------------------------ #$Date: 2016-05-14 04:13:36 +0300 (Sat, 14 May 2016) $ #$Revision: 182941 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/74/2107497.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_2107497 _cell_angle_alpha 77.680 _cell_angle_beta 68.355 _cell_angle_gamma 87.319 _cell_length_a 12.6372 _cell_length_b 12.9850 _cell_length_c 14.7076 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file xk5028CCDC1422432sup4.hkl _cod_data_source_block CCDC1422432 _shelx_title ' 13gyte335_Trimer_PF6_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.70 _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 0 369.16 227.65 5.73 o 2 0 0 29136.49 28843.04 729.86 o 3 0 0 1192.75 644.10 18.81 o 4 0 0 2027.17 2652.74 72.99 o 5 0 0 9624.76 10379.38 322.39 o 6 0 0 1087.60 1128.81 29.46 o 7 0 0 12.65 28.90 2.92 o 8 0 0 8227.40 8554.82 221.10 o 9 0 0 130.73 106.94 9.44 o 10 0 0 429.10 414.65 19.20 o 11 0 0 4.11 12.24 14.67 o 12 0 0 150.47 187.64 13.42 o 13 0 0 866.80 898.68 31.81 o -13 1 0 207.09 262.18 14.67 o -12 1 0 749.40 793.25 31.85 o -11 1 0 3590.80 3192.43 98.35 o -10 1 0 753.18 743.36 28.52 o -9 1 0 8873.94 8840.08 228.91 o -8 1 0 598.87 662.67 19.70 o -7 1 0 26825.60 27748.25 661.62 o -6 1 0 3020.29 3020.38 74.43 o -5 1 0 1112.83 1482.44 35.49 o -4 1 0 11385.11 12889.80 289.76 o -3 1 0 10227.66 10433.43 231.71 o -2 1 0 34.11 50.32 1.74 o -1 1 0 1369.45 2009.57 36.37 o 0 1 0 1370.88 824.45 22.93 o 1 1 0 556.38 501.93 14.83 o 2 1 0 10851.60 11905.05 299.98 o 3 1 0 11917.09 13343.90 387.10 o 4 1 0 13.48 87.25 4.42 o 5 1 0 517.21 454.99 28.75 o 6 1 0 2334.13 2445.18 128.36 o 7 1 0 3.31 21.89 3.25 o 8 1 0 106.44 111.69 5.41 o 9 1 0 3760.19 3653.95 109.18 o 10 1 0 495.45 471.68 20.51 o 11 1 0 99.86 79.09 9.80 o 12 1 0 54.12 39.38 7.93 o 13 1 0 843.73 794.35 33.36 o -13 2 0 1333.52 1260.20 65.75 o -12 2 0 464.86 433.62 21.21 o -11 2 0 4274.91 4114.17 123.89 o -10 2 0 25.92 22.16 6.57 o -9 2 0 611.94 549.51 22.01 o -8 2 0 4285.99 4415.25 108.94 o -7 2 0 2035.65 2674.31 63.30 o -6 2 0 12370.79 11553.73 260.64 o -5 2 0 13314.44 12163.65 271.59 o -4 2 0 5471.02 7168.80 148.37 o -3 2 0 8790.09 9625.69 198.27 o -2 2 0 398.05 193.22 4.80 o -1 2 0 158.61 171.99 3.85 o 0 2 0 2263.00 2660.29 47.89 o 1 2 0 15995.41 15722.50 440.15 o 2 2 0 27013.75 29145.93 924.88 o 3 2 0 4628.10 5153.69 127.81 o 4 2 0 400.84 911.83 25.10 o 5 2 0 292.94 284.43 9.95 o 6 2 0 1017.23 1157.63 34.84 o 7 2 0 445.19 539.54 18.86 o 8 2 0 924.65 1175.61 46.36 o 9 2 0 4749.33 4924.08 165.90 o 10 2 0 2718.29 2544.86 92.45 o 11 2 0 5567.52 5129.27 175.79 o 12 2 0 403.89 287.97 21.47 o 13 2 0 1709.86 1667.61 89.06 o -13 3 0 833.22 794.43 47.68 o -12 3 0 3129.22 2936.02 85.51 o -11 3 0 63.55 70.53 8.73 o -10 3 0 2414.25 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0 1 16 489.42 442.28 54.68 o 1 1 16 2128.72 1847.38 107.31 o 2 1 16 641.19 624.32 48.43 o 3 1 16 11.84 17.33 10.15 o 4 1 16 147.25 170.95 16.90 o 5 1 16 1758.28 1570.08 70.09 o 6 1 16 77.82 119.50 16.06 o 7 1 16 359.80 317.59 23.54 o 8 1 16 270.29 281.14 22.40 o 9 1 16 764.81 716.84 56.10 o 10 1 16 103.13 106.06 25.38 o 0 2 16 1101.72 1217.63 79.07 o 1 2 16 1424.40 1392.56 105.93 o 2 2 16 196.38 193.57 17.17 o 3 2 16 1139.07 1134.45 53.99 o 4 2 16 88.69 87.51 19.00 o 5 2 16 190.94 173.58 16.81 o 6 2 16 1006.93 941.05 46.55 o 7 2 16 4.17 4.65 11.79 o 8 2 16 174.73 156.32 19.13 o 9 2 16 66.48 57.38 13.33 o 10 2 16 0.75 -0.02 11.23 o 0 3 16 595.77 536.67 75.67 o 1 3 16 362.90 494.12 30.59 o 2 3 16 25.37 15.79 10.32 o 3 3 16 306.98 322.95 32.05 o 4 3 16 24.18 22.87 14.45 o 5 3 16 803.35 711.04 50.38 o 6 3 16 309.75 352.15 23.96 o 7 3 16 213.41 248.89 19.81 o 8 3 16 36.36 28.23 11.57 o 9 3 16 2.03 -4.60 10.15 o 10 3 16 292.22 365.79 30.70 o 0 4 16 146.29 144.29 22.24 o 1 4 16 9.80 0.49 13.12 o 2 4 16 1137.31 1159.71 72.12 o 3 4 16 1344.99 1486.31 88.01 o 4 4 16 192.86 216.27 25.43 o 5 4 16 413.05 464.45 38.31 o 6 4 16 102.49 65.23 12.62 o 7 4 16 37.90 26.01 10.98 o 8 4 16 1913.73 1849.70 101.05 o 9 4 16 464.11 478.64 36.00 o 10 4 16 39.81 58.51 17.91 o 0 5 16 101.65 152.31 35.15 o 1 5 16 824.40 883.92 59.69 o 2 5 16 789.48 757.71 52.78 o 3 5 16 116.32 76.18 17.95 o 4 5 16 101.73 108.56 20.68 o 5 5 16 2076.76 2448.88 133.22 o 6 5 16 736.57 754.57 51.43 o 7 5 16 663.75 846.89 65.22 o 8 5 16 12.91 24.34 13.56 o 9 5 16 11.85 2.92 14.26 o 10 5 16 667.60 708.83 62.49 o 1 6 16 31.98 58.83 17.59 o 2 6 16 173.70 201.35 26.82 o 3 6 16 4640.24 4538.25 233.63 o 4 6 16 26.42 14.62 15.95 o 5 6 16 2113.53 1987.19 111.78 o 6 6 16 11.30 13.56 15.70 o 7 6 16 12.83 18.96 16.53 o 8 6 16 18.57 20.56 11.61 o 9 6 16 587.80 542.96 32.45 o 1 7 16 1464.17 1480.14 125.95 o 2 7 16 179.00 187.07 26.23 o 3 7 16 383.74 413.38 37.97 o 4 7 16 169.82 233.43 27.80 o 5 7 16 672.52 553.89 43.35 o 6 7 16 1.72 13.74 14.14 o 7 7 16 49.41 34.93 19.53 o 8 7 16 214.92 238.12 20.74 o 9 7 16 65.07 34.71 14.07 o 2 8 16 107.40 120.09 32.22 o 3 8 16 0.16 26.36 27.34 o 4 8 16 454.54 401.66 36.51 o 5 8 16 0.63 15.14 19.04 o 6 8 16 61.28 50.44 19.45 o 7 8 16 89.00 71.99 19.29 o 8 8 16 768.00 782.67 53.80 o 4 9 16 84.33 138.64 32.22 o 5 9 16 739.31 671.73 70.30 o 5 0 17 1563.71 1593.49 149.87 o 6 0 17 230.73 237.33 25.55 o 3 1 17 277.26 263.61 44.91 o 4 1 17 33.09 43.94 22.46 o 5 1 17 70.71 55.65 30.27 o 6 1 17 80.40 64.68 13.09 o 7 1 17 15.82 24.82 13.67 o 8 1 17 8.65 13.13 12.32 o 3 2 17 1187.31 1006.61 95.68 o 4 2 17 460.85 483.29 57.60 o 5 2 17 200.97 243.95 28.97 o 6 2 17 10.59 7.30 10.17 o 7 2 17 110.77 94.86 14.76 o 8 2 17 6.43 -13.76 9.17 o 3 3 17 242.77 311.45 47.84 o 4 3 17 1475.95 1395.65 86.86 o 5 3 17 736.46 734.90 53.16 o 6 3 17 112.42 73.65 18.29 o 7 3 17 2661.65 2648.15 110.79 o 8 3 17 6.30 15.36 11.07 o 3 4 17 766.24 762.53 75.18 o 4 4 17 158.29 135.61 23.75 o 5 4 17 909.93 925.61 62.13 o 6 4 17 315.04 326.68 33.68 o 7 4 17 232.80 224.92 27.59 o 8 4 17 76.72 125.44 30.49 o 3 5 17 685.81 633.65 67.37 o 4 5 17 538.65 548.71 61.51 o 5 5 17 62.43 29.78 15.88 o 6 5 17 357.93 356.70 33.48 o 7 5 17 450.87 380.25 34.82 o 8 5 17 49.73 45.84 13.23 o 4 6 17 95.34 90.80 31.24 o 5 6 17 7.76 2.93 20.50 o 6 6 17 19.44 48.82 25.38 o 7 6 17 32.80 62.56 18.05 o