#------------------------------------------------------------------------------ #$Date: 2019-05-17 13:57:55 +0300 (Fri, 17 May 2019) $ #$Revision: 215251 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/10/1551069.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_1551069 _cell_angle_alpha 74.121 _cell_angle_beta 86.734 _cell_angle_gamma 79.290 _cell_length_a 7.0128 _cell_length_b 7.9882 _cell_length_c 9.0732 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8147 _cod_data_source_file rz4030Isup2.hkl _cod_data_source_block I _shelx_title ' TAHPSO4.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.48 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 131.42 129.91 1.69 o 2 0 0 17551.92 18726.43 416.22 o 3 0 0 80.20 103.18 1.39 o 4 0 0 1401.68 1503.13 25.23 o 5 0 0 26.57 28.40 1.01 o 7 0 0 35.06 36.22 0.84 o 8 0 0 1.07 0.89 0.17 o -8 1 0 29.95 33.81 0.92 o -7 1 0 21.87 20.47 0.49 o -6 1 0 35.49 36.54 0.79 o -5 1 0 20.92 19.40 0.99 o -4 1 0 199.87 204.74 3.43 o -3 1 0 486.54 511.68 6.14 o -2 1 0 239.43 225.34 2.68 o -1 1 0 23.57 28.06 0.35 o 0 1 0 342.68 307.12 3.65 o 1 1 0 106.21 135.72 1.61 o 2 1 0 137.92 92.04 1.08 o 3 1 0 213.52 230.29 3.14 o 4 1 0 17.37 18.03 0.58 o 5 1 0 76.23 87.31 2.74 o 6 1 0 155.18 154.16 2.91 o 7 1 0 27.61 32.37 0.76 o 8 1 0 45.41 50.96 1.52 o -7 2 0 102.18 106.03 2.28 o -6 2 0 15.28 15.49 0.42 o -5 2 0 239.29 226.01 5.15 o -4 2 0 59.28 45.68 0.87 o -3 2 0 169.70 154.54 2.22 o -2 2 0 77.15 76.06 1.09 o -1 2 0 1.43 3.54 0.08 o 0 2 0 850.03 812.35 8.68 o 1 2 0 40.04 35.81 0.42 o 2 2 0 909.21 844.86 8.73 o 3 2 0 4.92 1.57 0.11 o 4 2 0 335.77 303.43 7.69 o 5 2 0 585.45 580.41 15.79 o 6 2 0 8.67 5.94 0.55 o 7 2 0 192.46 221.07 4.68 o 8 2 0 6.99 6.38 0.35 o -7 3 0 21.65 22.59 0.55 o -6 3 0 16.80 15.64 0.43 o -5 3 0 57.36 55.42 1.07 o -4 3 0 86.04 94.98 2.04 o -3 3 0 186.10 188.87 2.79 o -2 3 0 191.76 189.57 2.71 o -1 3 0 1785.17 1955.47 22.69 o 0 3 0 846.50 955.87 11.51 o 1 3 0 1228.04 1321.41 20.18 o 2 3 0 609.00 615.44 8.39 o 3 3 0 1406.52 1476.33 32.36 o 4 3 0 92.26 68.13 4.67 o 5 3 0 143.38 123.42 3.47 o 6 3 0 23.06 18.82 0.73 o 7 3 0 12.16 15.17 0.66 o 8 3 0 1.43 2.22 0.32 o -6 4 0 15.44 16.45 0.57 o -5 4 0 87.70 77.87 1.60 o -4 4 0 20.88 24.40 0.71 o -3 4 0 322.15 299.57 5.51 o -2 4 0 371.48 397.58 5.79 o -1 4 0 0.90 1.70 0.10 o 0 4 0 664.50 741.61 9.67 o 1 4 0 107.41 84.94 1.27 o 2 4 0 589.43 681.10 12.20 o 3 4 0 201.98 202.35 6.67 o 4 4 0 361.41 387.19 20.55 o 6 4 0 21.62 27.63 1.09 o 7 4 0 71.97 80.24 3.46 o 8 4 0 4.28 4.32 0.41 o -6 5 0 37.54 47.77 1.29 o -5 5 0 1.82 1.84 0.45 o -4 5 0 201.31 245.23 4.60 o -3 5 0 2.85 2.76 1.31 o -2 5 0 165.24 192.07 4.20 o -1 5 0 116.40 128.49 2.62 o 0 5 0 69.45 72.28 1.40 o 1 5 0 351.16 382.60 7.41 o 2 5 0 6.22 7.01 0.35 o 3 5 0 94.74 109.13 3.19 o 4 5 0 34.43 32.26 1.92 o 5 5 0 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296.14 355.97 9.08 o 3 -5 1 56.50 61.22 1.55 o 4 -5 1 69.83 44.98 8.99 o 5 -5 1 34.47 37.58 1.24 o 6 -5 1 0.25 0.40 0.15 o -8 -4 1 13.22 3.40 3.52 o -7 -4 1 11.32 12.25 0.60 o -6 -4 1 1.66 2.48 0.87 o -5 -4 1 23.07 24.73 1.23 o -4 -4 1 14.17 17.11 0.87 o -3 -4 1 718.73 762.93 27.71 o -2 -4 1 195.80 227.01 5.10 o -1 -4 1 637.12 675.00 12.10 o 0 -4 1 25.38 29.55 0.72 o 1 -4 1 466.30 516.76 10.65 o 2 -4 1 122.80 120.15 3.01 o 3 -4 1 311.66 353.67 10.17 o 4 -4 1 333.97 336.69 6.63 o 5 -4 1 5.24 7.89 1.16 o 6 -4 1 23.89 20.10 0.58 o -8 -3 1 71.96 84.68 2.97 o -7 -3 1 53.04 61.19 3.87 o -6 -3 1 346.75 375.22 8.54 o -5 -3 1 240.65 253.43 16.90 o -4 -3 1 31.55 38.35 1.32 o -3 -3 1 10.53 8.12 0.29 o -2 -3 1 75.31 86.82 1.68 o -1 -3 1 18.63 29.57 0.65 o 0 -3 1 889.23 1000.89 17.39 o 1 -3 1 127.44 133.19 2.23 o 2 -3 1 29.89 30.74 0.67 o 3 -3 1 257.50 270.79 5.89 o 4 -3 1 50.49 52.21 1.51 o 5 -3 1 282.20 292.03 5.66 o 6 -3 1 0.02 0.25 0.16 o 7 -3 1 22.71 22.69 0.57 o -8 -2 1 2.06 2.63 0.44 o -7 -2 1 70.86 77.91 1.97 o -6 -2 1 39.62 86.84 10.17 o -5 -2 1 0.40 0.24 0.15 o -4 -2 1 65.44 49.23 1.00 o -3 -2 1 2091.71 2099.89 28.80 o -2 -2 1 212.90 262.99 3.44 o -1 -2 1 3970.40 4114.87 58.78 o 0 -2 1 10.55 16.48 0.24 o 1 -2 1 2575.45 2496.61 33.47 o 2 -2 1 52.37 45.16 0.73 o 3 -2 1 939.44 1034.91 19.57 o 4 -2 1 205.55 177.90 4.60 o 5 -2 1 149.16 145.10 2.74 o 6 -2 1 38.81 34.75 0.86 o 7 -2 1 2.21 2.81 0.19 o -8 -1 1 65.70 63.56 1.70 o -7 -1 1 12.63 14.11 0.53 o -6 -1 1 157.10 151.37 3.24 o -5 -1 1 8.63 7.14 0.40 o -4 -1 1 2.12 1.67 0.09 o -3 -1 1 1.63 1.90 0.08 o -2 -1 1 405.56 411.05 4.73 o -1 -1 1 818.55 792.59 9.26 o 0 -1 1 2770.04 2858.93 33.73 o 1 -1 1 672.40 610.71 6.41 o 2 -1 1 908.11 901.39 10.70 o 3 -1 1 62.59 61.90 1.17 o 4 -1 1 297.99 265.32 9.21 o 5 -1 1 74.81 73.75 2.75 o 6 -1 1 369.61 360.77 6.20 o 7 -1 1 0.54 0.58 0.13 o 8 -1 1 24.24 16.90 0.95 o -8 0 1 29.72 35.98 0.92 o -6 0 1 93.41 92.11 1.81 o -5 0 1 31.49 25.26 0.71 o -4 0 1 49.46 48.13 0.74 o -3 0 1 151.00 119.65 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o -6 -5 2 22.58 29.81 3.58 o -5 -5 2 0.27 0.02 0.43 o -4 -5 2 82.92 100.71 4.96 o -3 -5 2 21.60 28.83 2.19 o -2 -5 2 315.25 366.58 11.53 o -1 -5 2 29.80 24.91 0.93 o 0 -5 2 0.48 0.81 0.17 o 1 -5 2 113.29 106.25 5.17 o 2 -5 2 84.70 91.10 2.48 o 3 -5 2 135.92 151.57 5.48 o 4 -5 2 50.44 56.77 1.76 o 5 -5 2 51.81 60.04 1.94 o -7 -4 2 15.96 20.59 1.30 o -6 -4 2 17.59 17.11 1.10 o -5 -4 2 76.30 196.19 20.13 o -4 -4 2 0.47 0.39 0.18 o -3 -4 2 229.92 204.97 5.69 o -2 -4 2 0.59 0.60 0.12 o -1 -4 2 12.67 5.54 0.38 o 0 -4 2 85.76 114.61 2.83 o 1 -4 2 11.44 11.89 0.46 o 2 -4 2 35.23 28.25 1.55 o 3 -4 2 101.23 89.72 3.08 o 4 -4 2 64.63 71.00 1.92 o 5 -4 2 100.93 106.38 2.66 o 6 -4 2 4.77 5.83 0.51 o -8 -3 2 0.95 0.75 0.52 o -7 -3 2 103.09 124.46 3.23 o -6 -3 2 17.72 21.22 2.15 o -5 -3 2 131.52 126.16 6.91 o -4 -3 2 546.17 586.15 15.90 o -3 -3 2 70.43 88.24 1.83 o -2 -3 2 335.69 377.57 7.18 o -1 -3 2 4.49 5.40 0.22 o 0 -3 2 352.14 373.52 7.95 o 1 -3 2 17.23 14.72 0.44 o 2 -3 2 575.17 613.75 15.20 o 3 -3 2 957.49 1056.91 33.13 o 4 -3 2 9.27 8.71 0.47 o 5 -3 2 269.23 282.18 5.89 o 6 -3 2 1.54 1.65 0.19 o 7 -3 2 7.70 6.83 0.32 o -8 -2 2 31.89 18.29 1.62 o -7 -2 2 19.46 22.68 0.72 o -6 -2 2 154.44 164.79 3.81 o -5 -2 2 53.17 41.59 1.43 o -4 -2 2 11.48 10.90 0.28 o -3 -2 2 436.65 411.08 6.66 o -2 -2 2 773.19 791.07 10.33 o -1 -2 2 4.58 5.99 0.15 o 0 -2 2 40.64 27.53 0.44 o 1 -2 2 52.28 51.20 0.91 o 2 -2 2 345.93 288.12 8.21 o 3 -2 2 150.06 158.37 4.73 o 4 -2 2 439.10 391.15 17.54 o 5 -2 2 109.09 110.77 2.46 o 6 -2 2 62.28 61.11 1.27 o 7 -2 2 32.27 32.34 0.79 o -8 -1 2 0.84 0.50 0.14 o -7 -1 2 56.36 62.03 1.90 o -6 -1 2 1.40 7.27 1.39 o -5 -1 2 15.73 13.77 0.41 o -4 -1 2 253.22 215.37 2.97 o -3 -1 2 137.37 127.03 1.90 o -2 -1 2 1521.81 1417.91 17.33 o -1 -1 2 38.58 28.85 0.39 o 0 -1 2 2630.33 2491.29 36.35 o 1 -1 2 139.70 134.10 1.50 o 2 -1 2 145.32 109.93 1.61 o 3 -1 2 214.85 208.22 5.80 o 4 -1 2 10.13 6.27 0.38 o 5 -1 2 162.16 160.95 4.93 o 6 -1 2 3.23 3.78 0.24 o 7 -1 2 83.46 85.40 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26.29 0.59 o 0 1 8 68.63 70.86 1.27 o 1 1 8 1.47 1.41 0.13 o 2 1 8 89.30 99.35 1.68 o 3 1 8 37.36 40.67 0.83 o 4 1 8 4.44 3.69 0.75 o 5 1 8 9.96 47.53 6.49 o -5 2 8 33.88 37.34 0.97 o -4 2 8 17.31 24.12 0.66 o -3 2 8 31.15 32.91 0.88 o -2 2 8 0.99 0.64 0.14 o -1 2 8 127.53 113.61 3.12 o 0 2 8 5.38 6.02 0.29 o 1 2 8 597.43 547.42 8.39 o 2 2 8 82.79 78.21 1.50 o 3 2 8 157.73 156.55 2.69 o 4 2 8 26.11 25.66 0.77 o 5 2 8 2.18 2.17 0.82 o 6 2 8 9.59 6.94 0.97 o -4 3 8 19.47 18.79 0.70 o 0 3 8 60.26 55.88 4.53 o 1 3 8 30.24 24.75 0.77 o 2 3 8 241.43 239.44 5.09 o 3 3 8 4.82 5.34 0.48 o 4 3 8 161.11 171.59 3.11 o 5 3 8 4.73 5.19 0.73 o 6 3 8 40.20 25.45 4.26 o -4 4 8 26.94 30.63 2.49 o 1 4 8 115.59 91.65 2.96 o 2 4 8 193.60 197.15 4.66 o 3 4 8 57.93 48.81 1.72 o 4 4 8 118.22 128.74 2.72 o 5 4 8 19.42 19.57 1.13 o 6 4 8 194.63 188.46 8.29 o 1 5 8 10.98 12.28 0.96 o 2 5 8 1.32 1.32 0.27 o 3 5 8 95.51 90.73 2.22 o 4 5 8 10.98 10.43 0.52 o 5 5 8 26.57 25.05 0.88 o 1 6 8 79.62 84.61 2.74 o 2 6 8 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