#------------------------------------------------------------------------------ #$Date: 2016-07-27 04:33:23 +0300 (Wed, 27 Jul 2016) $ #$Revision: 184679 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/37/1543738.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_1543738 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4901 _cell_length_b 18.9685 _cell_length_c 28.6346 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.7098 _cod_data_source_file xu4011Isup2.hkl _cod_data_source_block I _shelx_title ' ph2si in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.46 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 4 0 0 91.85 49.94 30.98 o 6 0 0 117.93 99.87 48.84 o 8 0 0 2119.12 2170.96 135.59 o 10 0 0 1.75 -10.21 65.97 o 2 1 0 283.27 342.96 28.28 o 4 1 0 168.26 204.92 31.18 o 6 1 0 17.19 -15.65 27.71 o 8 1 0 368.93 320.46 56.96 o 10 1 0 15.56 45.38 52.97 o 0 2 0 65069.87 70974.66 636.05 o 2 2 0 5877.95 6246.01 141.97 o 4 2 0 5.17 -1.66 18.28 o 6 2 0 514.81 538.72 49.79 o 8 2 0 612.23 571.13 69.79 o 10 2 0 0.05 16.14 50.36 o 2 3 0 113.06 159.22 19.00 o 4 3 0 76.75 20.85 21.35 o 6 3 0 706.77 665.66 50.02 o 8 3 0 189.24 163.13 48.68 o 10 3 0 2.91 -2.48 52.25 o 0 4 0 10925.25 8914.93 121.74 o 2 4 0 329.96 328.55 16.76 o 4 4 0 52.59 50.84 22.93 o 6 4 0 369.19 363.27 49.22 o 8 4 0 574.76 625.96 114.09 o 10 4 0 64.44 78.06 58.54 o 2 5 0 2713.74 2832.41 49.80 o 4 5 0 846.57 764.74 44.46 o 6 5 0 112.25 123.92 39.02 o 8 5 0 6.06 -6.54 40.20 o 10 5 0 1.35 9.62 52.93 o 0 6 0 17367.38 17163.93 207.40 o 2 6 0 3934.89 3398.57 68.75 o 4 6 0 1428.28 1330.96 57.07 o 6 6 0 175.80 114.25 39.67 o 8 6 0 2468.66 2619.03 266.63 o 10 6 0 7.87 52.49 82.38 o 2 7 0 5708.05 5859.20 209.59 o 4 7 0 70.94 47.33 24.60 o 6 7 0 90.16 134.96 39.77 o 8 7 0 108.60 140.20 49.64 o 10 7 0 0.04 8.02 77.64 o 0 8 0 2306.33 2278.12 80.55 o 2 8 0 14771.89 15552.46 206.67 o 4 8 0 188.01 149.57 24.21 o 6 8 0 548.30 537.00 138.15 o 8 8 0 1147.44 1440.04 186.44 o 10 8 0 207.25 242.39 99.51 o 2 9 0 263.51 334.54 32.43 o 4 9 0 1991.45 1944.78 50.89 o 6 9 0 56.06 36.42 34.28 o 8 9 0 80.08 146.61 71.26 o 0 10 0 1843.39 2543.84 100.97 o 2 10 0 216.50 261.63 34.72 o 4 10 0 235.68 230.92 29.50 o 6 10 0 97.18 80.44 39.59 o 8 10 0 265.08 219.43 121.01 o 2 11 0 750.26 574.55 40.51 o 4 11 0 1333.69 1225.24 45.40 o 6 11 0 20.89 54.39 37.45 o 8 11 0 136.68 102.42 79.83 o 0 12 0 1623.68 1797.35 96.96 o 2 12 0 1825.86 1800.66 68.02 o 4 12 0 1413.44 1347.85 49.46 o 6 12 0 637.91 623.56 92.95 o 8 12 0 143.85 120.65 75.09 o 2 13 0 112.30 125.40 32.14 o 4 13 0 0.10 45.08 26.89 o 6 13 0 1.50 18.39 38.78 o 8 13 0 41.48 32.08 77.27 o 0 14 0 10052.69 11360.73 259.89 o 2 14 0 919.12 899.35 55.90 o 4 14 0 184.79 203.07 36.10 o 6 14 0 250.52 219.42 75.09 o 8 14 0 89.63 62.33 86.39 o 2 15 0 12.60 -7.87 29.50 o 4 15 0 3034.03 3149.89 133.48 o 6 15 0 361.82 389.11 95.13 o 8 15 0 132.79 209.22 95.50 o 2 16 0 507.45 481.87 92.58 o 4 16 0 50.27 29.57 31.92 o 6 16 0 485.95 503.74 110.08 o 8 16 0 25.50 91.49 93.68 o 2 17 0 17.06 1.55 38.56 o 4 17 0 626.28 742.41 68.51 o 6 17 0 296.44 239.84 92.58 o 0 18 0 70.02 151.63 73.63 o 2 18 0 61.63 67.50 44.75 o 4 18 0 34.44 37.88 42.66 o 6 18 0 68.33 24.06 80.19 o 2 19 0 70.44 69.92 47.17 o 4 19 0 1.31 25.51 74.72 o 6 19 0 46.65 73.26 89.30 o 0 20 0 355.51 488.43 109.35 o 2 20 0 735.20 920.02 78.31 o 4 20 0 15.69 49.94 79.46 o 6 20 0 78.10 114.45 97.69 o 2 21 0 26.28 9.10 40.21 o 4 21 0 132.37 142.15 92.22 o 6 21 0 4.54 29.89 96.23 o 0 22 0 289.38 153.09 92.58 o 2 22 0 124.55 171.81 64.33 o 4 22 0 47.65 65.61 98.05 o 2 23 0 3.98 9.07 52.56 o 4 23 0 5.77 48.11 103.52 o 0 24 0 36.10 24.79 102.79 o 2 24 0 7.91 -14.79 52.86 o 4 24 0 0.11 -40.46 105.70 o 2 25 0 99.78 129.49 63.86 o 2 26 0 38.86 54.82 65.08 o 1 1 1 672.95 759.52 20.66 o 2 1 1 90875.42 104131.41 869.11 o 3 1 1 3919.14 4249.40 122.98 o 4 1 1 434.97 403.22 27.17 o 5 1 1 69.43 45.97 18.74 o 6 1 1 815.98 727.80 35.80 o 7 1 1 1222.17 1230.30 48.88 o 8 1 1 32.14 33.85 27.10 o 9 1 1 2.03 5.72 29.83 o 10 1 1 55.38 27.47 35.69 o 0 2 1 21859.54 23669.64 184.44 o 1 2 1 6427.08 7128.80 153.16 o 2 2 1 8794.55 10186.80 130.32 o 3 2 1 24.99 1.08 11.43 o 4 2 1 108.91 74.93 17.08 o 5 2 1 135.55 82.81 19.95 o 6 2 1 408.08 341.61 33.25 o 7 2 1 286.53 294.60 35.71 o 8 2 1 97.43 62.32 29.91 o 9 2 1 28.68 12.26 30.39 o 10 2 1 30.31 45.06 37.60 o 1 3 1 12303.38 12710.17 166.86 o 2 3 1 42.78 20.80 9.18 o 3 3 1 902.63 889.65 27.69 o 4 3 1 571.38 505.26 25.39 o 5 3 1 127.80 109.86 21.76 o 6 3 1 314.63 292.31 33.10 o 7 3 1 157.72 139.28 29.52 o 8 3 1 107.02 94.69 30.82 o 9 3 1 79.07 30.59 32.11 o 10 3 1 8.67 18.65 36.82 o 0 4 1 3833.80 3835.40 184.44 o 1 4 1 5269.71 5638.65 68.92 o 2 4 1 2947.46 2954.23 32.33 o 3 4 1 74.90 91.45 13.39 o 4 4 1 24.73 6.39 14.17 o 5 4 1 755.66 707.10 33.22 o 6 4 1 0.33 -2.17 19.60 o 7 4 1 127.97 108.26 28.71 o 8 4 1 66.08 41.43 28.35 o 9 4 1 297.19 271.93 42.97 o 10 4 1 0.75 6.38 37.99 o 1 5 1 5.90 13.96 9.38 o 2 5 1 678.09 596.69 18.12 o 3 5 1 83.37 89.63 13.75 o 4 5 1 499.25 430.98 26.51 o 5 5 1 786.79 702.48 34.15 o 6 5 1 1119.37 1046.00 48.45 o 7 5 1 1.83 -5.91 23.30 o 8 5 1 7.01 1.84 27.65 o 9 5 1 169.60 152.38 39.58 o 10 5 1 4.02 9.65 45.59 o 0 6 1 4178.82 3638.44 86.75 o 1 6 1 517.50 575.58 20.38 o 2 6 1 555.49 529.25 18.37 o 3 6 1 1017.38 969.84 21.53 o 4 6 1 849.83 830.62 32.81 o 5 6 1 7.33 1.57 18.10 o 6 6 1 23.89 -2.97 21.48 o 7 6 1 224.17 222.28 35.97 o 8 6 1 4.18 59.75 31.89 o 9 6 1 170.32 174.26 42.29 o 10 6 1 0.55 1.75 46.22 o 1 7 1 429.92 498.56 20.68 o 2 7 1 33.76 33.73 11.29 o 3 7 1 615.88 497.88 17.51 o 4 7 1 2102.92 2243.26 70.14 o 5 7 1 601.24 546.70 33.84 o 6 7 1 908.87 898.21 43.36 o 7 7 1 116.80 113.70 31.79 o 8 7 1 796.24 982.25 97.80 o 9 7 1 212.17 226.12 45.85 o 10 7 1 88.59 60.35 63.00 o 0 8 1 285.01 392.69 35.19 o 1 8 1 567.12 523.47 22.61 o 2 8 1 9.21 40.92 14.04 o 3 8 1 69.24 23.54 11.19 o 4 8 1 161.39 178.37 18.18 o 5 8 1 471.72 534.07 37.05 o 6 8 1 198.56 219.54 32.90 o 7 8 1 432.95 521.21 48.12 o 8 8 1 325.52 383.63 68.13 o 9 8 1 52.15 79.78 45.58 o 10 8 1 43.51 46.02 61.08 o 1 9 1 394.52 408.85 22.32 o 2 9 1 1170.33 1216.83 34.74 o 3 9 1 151.73 164.97 17.04 o 4 9 1 1336.97 1336.82 30.28 o 5 9 1 536.27 554.28 39.80 o 6 9 1 109.03 87.63 28.91 o 7 9 1 1.70 -8.56 27.23 o 8 9 1 204.42 194.87 41.90 o 9 9 1 69.63 57.68 46.43 o 0 10 1 79.70 190.45 31.70 o 1 10 1 969.81 720.77 29.12 o 2 10 1 933.88 923.50 32.76 o 3 10 1 538.08 573.71 24.74 o 4 10 1 32.93 9.69 14.57 o 5 10 1 633.33 566.79 37.27 o 6 10 1 305.36 294.13 36.69 o 7 10 1 412.46 408.35 53.56 o 8 10 1 13.95 -20.93 37.82 o 9 10 1 69.49 33.27 54.37 o 1 11 1 2641.30 2446.33 70.13 o 2 11 1 540.73 538.26 27.83 o 3 11 1 1039.39 971.65 32.47 o 4 11 1 3.62 8.48 15.14 o 5 11 1 821.55 770.14 39.91 o 6 11 1 1052.20 1175.61 52.41 o 7 11 1 50.92 49.38 31.51 o 8 11 1 91.97 51.75 41.50 o 9 11 1 12.08 5.83 57.19 o 0 12 1 1814.70 1991.31 85.48 o 1 12 1 602.48 546.82 30.60 o 2 12 1 1.48 5.00 16.05 o 3 12 1 9.44 16.09 15.83 o 4 12 1 5.95 2.08 16.10 o 5 12 1 140.18 112.92 27.17 o 6 12 1 341.66 365.91 49.24 o 7 12 1 2.07 15.70 30.56 o 8 12 1 169.09 132.43 61.40 o 9 12 1 16.52 23.82 58.75 o 1 13 1 1319.92 1284.50 51.31 o 2 13 1 171.64 156.37 24.24 o 3 13 1 336.66 387.82 30.55 o 4 13 1 2196.40 2183.77 45.54 o 5 13 1 732.88 722.05 42.86 o 6 13 1 203.70 228.77 36.97 o 7 13 1 298.88 341.62 58.79 o 8 13 1 62.62 63.93 53.72 o 9 13 1 50.78 22.66 63.29 o 0 14 1 43.85 76.48 36.67 o 1 14 1 678.82 672.74 37.07 o 2 14 1 31.95 22.21 19.15 o 3 14 1 51.41 32.53 19.57 o 4 14 1 7.07 13.05 19.15 o 5 14 1 0.01 -14.14 23.71 o 6 14 1 54.73 37.88 28.91 o 7 14 1 10.96 2.88 49.45 o 8 14 1 15.97 11.24 54.90 o 1 15 1 1110.24 999.44 44.83 o 2 15 1 664.09 666.75 36.57 o 3 15 1 21.67 14.54 20.15 o 4 15 1 688.69 686.34 33.19 o 5 15 1 146.92 106.21 30.54 o 6 15 1 359.29 401.83 54.26 o 7 15 1 426.70 407.37 75.89 o 8 15 1 51.14 121.38 65.43 o 0 16 1 300.60 331.23 54.69 o 1 16 1 1580.82 1730.76 79.99 o 2 16 1 189.60 185.84 32.33 o 3 16 1 3.61 -11.34 20.82 o 4 16 1 81.70 54.81 24.82 o 5 16 1 0.33 -26.12 26.12 o 6 16 1 383.37 334.34 67.46 o 7 16 1 78.91 57.94 57.22 o 8 16 1 113.53 27.34 62.17 o 1 17 1 490.81 479.95 44.88 o 2 17 1 103.10 81.07 30.08 o 3 17 1 0.95 10.39 21.91 o 4 17 1 28.43 33.21 27.18 o 5 17 1 16.75 5.43 35.59 o 6 17 1 64.35 73.33 56.52 o 7 17 1 17.13 1.93 56.85 o 0 18 1 137.98 54.78 44.84 o 1 18 1 557.18 668.00 59.19 o 2 18 1 246.58 249.27 38.58 o 3 18 1 15.92 13.32 23.46 o 4 18 1 57.21 100.10 51.52 o 5 18 1 16.46 17.15 52.83 o 6 18 1 0.16 35.29 57.96 o 7 18 1 85.55 19.93 64.33 o 1 19 1 63.60 65.45 34.04 o 2 19 1 1.48 9.74 26.87 o 3 19 1 13.54 16.30 24.85 o 4 19 1 126.85 117.50 43.82 o 5 19 1 192.82 218.15 67.98 o 6 19 1 85.84 93.82 65.94 o 7 19 1 36.06 105.09 71.08 o 0 20 1 1.77 9.90 47.13 o 1 20 1 2.44 0.74 33.92 o 2 20 1 102.83 70.03 32.63 o 3 20 1 5.54 -8.64 30.94 o 4 20 1 108.39 103.59 61.73 o 5 20 1 32.08 17.17 61.29 o 6 20 1 0.17 -26.48 61.66 o 1 21 1 153.25 122.03 41.02 o 2 21 1 120.46 100.38 40.19 o 3 21 1 20.13 26.94 38.22 o 4 21 1 42.45 56.21 62.37 o 5 21 1 59.36 81.01 65.72 o 6 21 1 122.60 127.27 78.61 o 0 22 1 111.78 91.55 59.78 o 1 22 1 217.32 258.86 49.87 o 2 22 1 5.30 -6.61 37.89 o 3 22 1 13.71 12.52 41.31 o 4 22 1 10.04 16.77 64.44 o 5 22 1 5.57 22.75 70.97 o 1 23 1 6.74 -12.14 35.56 o 2 23 1 25.73 35.16 38.20 o 3 23 1 13.82 26.36 62.65 o 4 23 1 4.23 44.14 72.27 o 5 23 1 1.87 33.00 77.31 o 0 24 1 2.19 55.40 94.04 o 1 24 1 84.15 69.17 45.45 o 2 24 1 5.74 1.81 38.41 o 3 24 1 18.09 25.47 71.39 o 4 24 1 14.09 -3.52 79.00 o 1 25 1 66.04 86.40 59.23 o 2 25 1 14.87 -9.28 40.79 o 3 25 1 127.69 170.49 88.00 o 0 26 1 299.01 145.44 58.32 o 1 26 1 4.56 -1.30 38.70 o 2 26 1 161.67 181.78 51.89 o 1 0 2 18225.64 20654.09 465.08 o 2 0 2 124.79 201.12 32.03 o 3 0 2 975.83 1180.11 41.70 o 4 0 2 131.49 124.74 18.82 o 5 0 2 1027.81 881.76 50.08 o 6 0 2 44.43 21.41 28.34 o 7 0 2 202.11 163.43 43.68 o 8 0 2 36.04 47.44 39.67 o 9 0 2 604.59 541.40 72.33 o 10 0 2 10.84 3.74 50.16 o 1 1 2 5957.80 7129.37 91.74 o 2 1 2 1419.62 1311.56 19.98 o 3 1 2 32.83 48.23 10.08 o 4 1 2 161.69 148.46 16.74 o 5 1 2 788.52 632.41 30.83 o 6 1 2 234.96 176.11 27.30 o 7 1 2 0.47 2.95 22.64 o 8 1 2 124.89 69.09 29.03 o 9 1 2 184.19 129.08 36.56 o 10 1 2 25.92 22.29 35.59 o 0 2 2 77.17 74.85 8.96 o 1 2 2 1763.97 2010.08 33.77 o 2 2 2 4413.68 4679.91 38.00 o 3 2 2 569.88 490.78 15.53 o 4 2 2 2276.31 2275.32 47.93 o 5 2 2 696.29 576.20 30.04 o 6 2 2 294.00 275.88 31.03 o 7 2 2 632.75 580.52 41.49 o 8 2 2 109.13 80.80 29.56 o 9 2 2 297.93 236.61 41.38 o 10 2 2 5.87 25.05 35.56 o 1 3 2 95.11 116.31 9.26 o 2 3 2 825.40 818.32 20.70 o 3 3 2 2923.58 2812.85 67.36 o 4 3 2 26.85 -4.71 14.85 o 5 3 2 1349.42 1188.25 40.64 o 6 3 2 142.11 132.53 25.95 o 7 3 2 894.29 901.93 44.31 o 8 3 2 0.37 -2.20 26.97 o 9 3 2 105.64 115.84 35.74 o 10 3 2 3.69 -25.23 35.99 o 0 4 2 8900.35 9367.15 90.09 o 1 4 2 64.95 59.26 9.50 o 2 4 2 2520.91 2408.99 32.28 o 3 4 2 44.56 28.95 11.52 o 4 4 2 510.22 402.28 27.32 o 5 4 2 63.17 74.48 20.80 o 6 4 2 0.05 -1.44 20.09 o 7 4 2 93.33 73.43 27.43 o 8 4 2 138.72 138.00 33.70 o 9 4 2 28.68 42.90 33.51 o 10 4 2 17.28 -14.75 37.11 o 1 5 2 1194.24 1140.98 26.45 o 2 5 2 1166.90 1211.83 30.31 o 3 5 2 31.23 21.59 11.63 o 4 5 2 417.11 451.33 30.59 o 5 5 2 405.13 383.58 32.09 o 6 5 2 377.74 372.57 36.35 o 7 5 2 1030.59 1041.53 48.79 o 8 5 2 0.26 -23.49 27.31 o 9 5 2 62.04 112.38 38.58 o 10 5 2 0.00 1.95 43.87 o 0 6 2 61.11 50.66 16.85 o 1 6 2 4792.49 4852.06 172.67 o 2 6 2 12.37 9.43 9.28 o 3 6 2 36.13 58.18 11.53 o 4 6 2 32.94 18.77 13.53 o 5 6 2 785.85 714.28 35.49 o 6 6 2 13.35 7.03 21.70 o 7 6 2 104.29 76.67 30.12 o 8 6 2 9.67 34.89 31.94 o 9 6 2 86.51 82.75 38.14 o 10 6 2 0.34 -11.09 44.63 o 1 7 2 228.98 212.64 18.04 o 2 7 2 18.73 27.59 11.16 o 3 7 2 28.72 5.68 11.40 o 4 7 2 457.36 406.94 23.51 o 5 7 2 683.56 637.93 34.65 o 6 7 2 649.18 620.91 51.87 o 7 7 2 6.19 12.95 25.70 o 8 7 2 127.56 110.20 36.10 o 9 7 2 2.03 -15.04 39.16 o 10 7 2 9.43 30.39 49.18 o 0 8 2 1306.73 1729.91 53.58 o 1 8 2 941.98 752.22 25.89 o 2 8 2 626.36 651.49 23.10 o 3 8 2 260.13 244.91 19.96 o 4 8 2 45.99 32.77 13.88 o 5 8 2 451.06 480.47 37.41 o 6 8 2 8.54 0.61 22.47 o 7 8 2 92.30 62.74 29.67 o 8 8 2 8.67 2.04 31.29 o 9 8 2 49.16 59.79 44.02 o 10 8 2 19.16 10.98 60.18 o 1 9 2 5362.28 6566.06 75.32 o 2 9 2 307.53 347.90 20.91 o 3 9 2 861.60 732.70 26.13 o 4 9 2 127.45 112.94 18.21 o 5 9 2 2751.36 2691.33 64.83 o 6 9 2 37.89 21.62 24.46 o 7 9 2 379.31 444.63 49.03 o 8 9 2 122.95 156.14 40.31 o 9 9 2 32.77 31.75 45.67 o 0 10 2 414.28 349.73 45.56 o 1 10 2 0.65 0.49 12.82 o 2 10 2 29.67 14.61 13.37 o 3 10 2 512.30 516.15 23.85 o 4 10 2 94.76 96.40 17.57 o 5 10 2 497.73 493.72 44.64 o 6 10 2 154.91 163.63 32.66 o 7 10 2 6.64 14.83 29.27 o 8 10 2 313.91 324.22 79.51 o 9 10 2 27.57 46.23 59.43 o 1 11 2 468.41 444.10 28.37 o 2 11 2 1066.47 1070.89 32.60 o 3 11 2 4.70 2.02 14.31 o 4 11 2 261.06 263.11 23.05 o 5 11 2 1549.83 1585.98 53.48 o 6 11 2 179.28 145.48 31.95 o 7 11 2 188.88 194.95 38.14 o 8 11 2 149.45 144.74 46.60 o 9 11 2 76.19 57.37 60.23 o 0 12 2 1302.48 1205.60 100.42 o 1 12 2 1493.12 1459.52 43.89 o 2 12 2 681.08 621.14 28.07 o 3 12 2 1158.48 1180.18 37.83 o 4 12 2 74.46 64.98 18.54 o 5 12 2 0.04 -1.36 21.57 o 6 12 2 12.46 -13.15 25.50 o 7 12 2 981.32 1177.37 73.12 o 8 12 2 10.45 5.04 41.22 o 9 12 2 20.97 27.50 60.11 o 1 13 2 563.45 537.18 32.75 o 2 13 2 57.31 51.84 22.72 o 3 13 2 98.18 84.00 20.51 o 4 13 2 21.50 10.05 17.71 o 5 13 2 123.84 135.08 29.41 o 6 13 2 202.48 175.58 34.27 o 7 13 2 103.57 114.76 43.45 o 8 13 2 3.48 37.52 91.67 o 9 13 2 7.97 38.15 63.40 o 0 14 2 345.86 350.19 49.48 o 1 14 2 3321.75 3594.33 73.18 o 2 14 2 13.12 14.63 18.25 o 3 14 2 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