#------------------------------------------------------------------------------ #$Date: 2020-01-18 07:17:12 +0200 (Sat, 18 Jan 2020) $ #$Revision: 246998 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243250.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_2243250 _cell_angle_alpha 84.889 _cell_angle_beta 87.284 _cell_angle_gamma 80.785 _cell_length_a 4.6858 _cell_length_b 5.9178 _cell_length_c 9.0167 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 0.6990 _cod_data_source_file wm5535Isup2.hkl _cod_data_source_block I _shelx_title ' SrS2O3*H2O in P-1 (Nr.2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 115.87 _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 0 216.88 192.51 4.85 o 2 0 0 4633.18 4376.07 106.81 o 3 0 0 654.89 640.38 15.37 o 4 0 0 2003.36 1958.16 54.58 o 5 0 0 195.84 196.56 7.39 o 6 0 0 138.79 148.60 5.72 o -6 1 0 138.46 150.32 5.82 o -5 1 0 134.83 137.15 4.52 o -4 1 0 300.68 299.53 8.45 o -3 1 0 9.24 9.82 0.58 o -2 1 0 312.51 286.28 6.90 o -1 1 0 43.90 34.74 0.95 o 0 1 0 8.26 4.96 0.49 o 1 1 0 2.69 0.89 0.22 o 2 1 0 183.53 197.92 4.23 o 3 1 0 94.05 91.10 2.34 o 4 1 0 36.62 39.92 3.99 o 5 1 0 3.25 5.38 1.33 o 6 1 0 275.14 263.11 9.84 o -6 2 0 365.24 434.70 16.86 o -5 2 0 26.66 25.36 1.47 o -4 2 0 2028.73 2020.02 47.77 o -3 2 0 51.52 57.43 2.26 o -2 2 0 3226.78 3072.32 64.15 o -1 2 0 3825.99 3546.26 144.19 o 0 2 0 4776.71 4602.99 241.36 o 1 2 0 2840.62 2975.47 71.66 o 2 2 0 2542.10 2483.40 70.68 o 3 2 0 3167.08 2954.92 90.07 o 4 2 0 729.08 711.16 15.83 o 5 2 0 484.65 454.15 14.41 o 6 2 0 150.39 148.85 7.10 o -5 3 0 44.52 48.93 2.75 o -4 3 0 534.48 522.68 15.02 o -3 3 0 227.89 224.24 6.03 o -2 3 0 248.82 248.35 6.03 o -1 3 0 82.05 87.58 2.23 o 0 3 0 53.91 77.38 1.73 o 1 3 0 691.23 661.49 14.99 o 2 3 0 389.99 365.57 7.41 o 3 3 0 1065.70 1038.66 21.61 o 4 3 0 545.35 515.87 11.55 o 5 3 0 376.45 354.57 13.05 o 6 3 0 280.42 280.09 12.64 o -5 4 0 80.52 86.77 4.79 o -4 4 0 117.68 103.46 3.41 o -3 4 0 288.80 262.87 7.06 o -2 4 0 858.96 839.26 19.88 o -1 4 0 1205.46 1250.77 26.24 o 0 4 0 1095.78 1210.48 28.35 o 1 4 0 1062.14 1084.45 22.93 o 2 4 0 2881.47 3025.80 113.48 o 3 4 0 1276.12 1244.74 29.25 o 4 4 0 586.57 581.18 17.30 o 5 4 0 377.54 354.16 12.39 o 6 4 0 465.34 464.95 17.12 o -4 5 0 102.70 97.31 4.39 o -3 5 0 809.88 702.28 20.29 o -2 5 0 12.30 15.37 0.98 o -1 5 0 1711.34 1686.10 37.54 o 0 5 0 109.23 109.88 2.64 o 1 5 0 1357.73 1378.60 38.91 o 2 5 0 110.33 118.80 3.30 o 3 5 0 366.70 381.00 10.04 o 4 5 0 14.83 14.98 1.14 o 5 5 0 13.97 12.81 1.68 o -3 6 0 31.04 28.89 2.24 o -2 6 0 696.86 658.63 18.68 o -1 6 0 25.84 28.58 1.36 o 0 6 0 626.86 628.79 14.11 o 1 6 0 600.63 614.74 14.52 o 2 6 0 974.61 958.60 38.69 o 3 6 0 352.44 355.78 10.32 o 4 6 0 373.29 388.93 12.58 o 5 6 0 675.93 667.39 24.17 o -2 7 0 75.86 72.76 3.67 o -1 7 0 508.35 494.07 14.12 o 0 7 0 193.06 200.36 4.72 o 1 7 0 94.27 98.15 2.93 o 2 7 0 178.48 180.40 5.46 o 3 7 0 148.50 148.31 4.69 o 4 7 0 23.57 26.25 1.96 o -1 8 0 83.78 80.28 3.34 o 0 8 0 68.70 68.10 2.16 o 1 8 0 498.96 515.78 13.32 o 2 8 0 8.08 11.45 1.29 o 3 8 0 720.31 753.05 32.89 o -2 -8 1 79.95 79.95 2.89 o -1 -8 1 1.83 3.19 0.94 o 0 -8 1 32.45 30.80 1.82 o -4 -7 1 480.10 499.83 15.90 o -3 -7 1 561.60 587.10 15.28 o -2 -7 1 405.65 415.49 10.79 o -1 -7 1 715.28 712.30 16.85 o 0 -7 1 181.38 184.24 4.35 o 1 -7 1 1000.23 964.37 30.53 o 2 -7 1 55.77 52.03 2.95 o -5 -6 1 83.14 84.63 4.04 o -4 -6 1 1.24 2.21 1.38 o -3 -6 1 4.48 5.38 0.97 o -2 -6 1 17.41 18.96 1.04 o -1 -6 1 147.08 153.96 3.67 o 0 -6 1 408.02 406.52 9.20 o 1 -6 1 81.23 80.46 2.41 o 2 -6 1 346.91 330.12 12.95 o 3 -6 1 21.86 23.96 1.89 o -5 -5 1 488.14 475.50 13.78 o -4 -5 1 246.94 244.94 7.32 o -3 -5 1 1560.16 1574.87 44.29 o -2 -5 1 398.08 398.55 9.57 o -1 -5 1 1888.79 1965.60 68.02 o 0 -5 1 905.38 889.87 21.74 o 1 -5 1 1956.39 1958.48 50.65 o 2 -5 1 242.10 247.89 7.19 o 3 -5 1 551.39 511.12 21.51 o 4 -5 1 318.00 285.00 9.71 o -6 -4 1 17.92 16.94 4.50 o -5 -4 1 544.68 554.00 17.64 o -4 -4 1 195.83 194.05 4.89 o -3 -4 1 1193.19 1126.26 24.95 o -2 -4 1 281.57 282.54 6.74 o -1 -4 1 689.11 681.94 15.52 o 0 -4 1 343.04 344.95 7.76 o 1 -4 1 55.70 58.16 1.59 o 2 -4 1 49.80 47.07 1.43 o 3 -4 1 134.23 121.27 4.64 o 4 -4 1 9.19 10.44 1.17 o 5 -4 1 130.03 136.10 5.68 o -6 -3 1 88.68 87.26 4.82 o -5 -3 1 331.69 322.87 10.65 o -4 -3 1 676.17 642.50 15.28 o -3 -3 1 825.49 817.49 18.07 o -2 -3 1 909.17 824.94 18.11 o -1 -3 1 3909.50 4155.98 111.27 o 0 -3 1 3662.86 3765.27 75.67 o 1 -3 1 1781.93 1754.11 53.68 o 2 -3 1 1089.20 1053.19 40.39 o 3 -3 1 2123.17 1993.17 63.39 o 4 -3 1 164.49 165.16 5.01 o 5 -3 1 675.39 710.88 27.12 o -6 -2 1 18.18 23.69 5.20 o -5 -2 1 645.83 616.88 19.39 o -4 -2 1 94.91 96.93 2.48 o -3 -2 1 626.54 610.26 13.52 o -2 -2 1 850.43 829.71 17.81 o -1 -2 1 888.78 1063.85 26.57 o 0 -2 1 1030.13 1130.30 24.72 o 1 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2724.56 78.56 o -2 1 1 60.48 62.60 2.03 o -1 1 1 5193.86 4926.51 175.54 o 0 1 1 516.96 545.97 19.98 o 1 1 1 4290.13 3945.92 301.90 o 2 1 1 5271.36 5402.15 113.16 o 3 1 1 905.68 893.93 19.94 o 4 1 1 1714.48 1680.81 52.28 o 5 1 1 327.52 314.63 10.13 o 6 1 1 717.48 724.93 26.04 o -6 2 1 121.21 136.64 7.22 o -5 2 1 901.34 867.70 28.90 o -4 2 1 592.33 588.46 15.62 o -3 2 1 684.80 662.69 17.18 o -2 2 1 967.57 957.44 19.94 o -1 2 1 1960.08 1898.24 64.78 o 0 2 1 1420.83 1474.24 32.37 o 1 2 1 28.24 34.86 0.90 o 2 2 1 869.17 800.02 18.91 o 3 2 1 136.34 145.56 3.19 o 4 2 1 1172.66 1092.49 47.20 o 5 2 1 288.19 266.01 8.64 o 6 2 1 390.96 379.86 13.88 o -5 3 1 134.09 129.73 4.15 o -4 3 1 12.13 13.13 1.00 o -3 3 1 156.34 155.54 4.46 o -2 3 1 539.69 507.22 11.36 o -1 3 1 14.47 17.80 0.53 o 0 3 1 1806.01 1834.30 52.79 o 1 3 1 951.55 1007.34 18.60 o 2 3 1 1648.64 1471.99 31.33 o 3 3 1 861.41 841.81 21.16 o 4 3 1 1302.50 1231.87 30.87 o 5 3 1 377.68 384.96 14.40 o 6 3 1 415.09 404.90 15.03 o -5 4 1 258.90 286.96 9.45 o -4 4 1 669.66 624.37 22.52 o -3 4 1 138.55 128.05 3.75 o -2 4 1 3048.58 2732.21 82.75 o -1 4 1 252.10 270.89 6.11 o 0 4 1 2325.88 2320.16 59.48 o 1 4 1 171.34 184.90 3.51 o 2 4 1 4086.28 4110.19 85.60 o 3 4 1 10.99 13.20 0.73 o 4 4 1 395.29 396.11 9.52 o 5 4 1 57.64 58.06 2.36 o 6 4 1 122.80 120.74 6.41 o -4 5 1 10.21 10.17 1.61 o -3 5 1 35.39 30.56 1.46 o -2 5 1 7.91 8.67 0.61 o -1 5 1 269.07 277.68 6.31 o 0 5 1 61.27 65.82 1.74 o 1 5 1 388.87 422.14 9.47 o 2 5 1 444.35 449.61 11.66 o 3 5 1 425.20 444.38 9.97 o 4 5 1 479.71 477.04 11.43 o 5 5 1 263.38 252.52 9.27 o -3 6 1 114.36 101.48 4.38 o -2 6 1 1675.57 1611.06 45.23 o -1 6 1 84.53 86.37 2.33 o 0 6 1 882.50 907.87 20.26 o 1 6 1 863.10 863.48 28.20 o 2 6 1 346.77 363.28 9.73 o 3 6 1 393.57 378.56 12.23 o 4 6 1 68.64 70.17 3.06 o 5 6 1 328.87 323.15 17.75 o -2 7 1 1.63 2.03 0.96 o -1 7 1 0.88 1.61 0.56 o 0 7 1 123.80 125.82 3.56 o 1 7 1 2.19 2.48 0.90 o 2 7 1 349.58 348.28 10.00 o 3 7 1 8.65 12.31 1.64 o 4 7 1 691.91 710.25 25.88 o -1 8 1 283.08 288.64 9.31 o 0 8 1 385.35 379.47 9.81 o 1 8 1 410.36 430.04 11.18 o 2 8 1 274.49 280.82 8.28 o 3 8 1 115.83 122.62 5.39 o -2 -8 2 302.66 311.72 10.08 o -1 -8 2 160.28 159.98 4.45 o 0 -8 2 629.67 629.05 19.54 o -4 -7 2 135.95 142.04 5.16 o -3 -7 2 78.88 81.89 2.96 o -2 -7 2 118.44 120.89 3.50 o -1 -7 2 3.09 4.47 0.81 o 0 -7 2 49.37 52.75 1.92 o 1 -7 2 3.80 4.77 0.99 o 2 -7 2 73.71 69.44 5.44 o -5 -6 2 13.35 15.11 1.74 o -4 -6 2 643.43 665.16 18.84 o -3 -6 2 22.06 23.24 1.30 o -2 -6 2 1299.19 1336.79 33.88 o -1 -6 2 114.79 116.41 2.88 o 0 -6 2 1571.37 1511.18 33.72 o 1 -6 2 207.28 207.04 5.57 o 2 -6 2 1004.29 923.18 35.01 o 3 -6 2 122.77 122.75 6.40 o -5 -5 2 45.41 46.12 2.27 o -4 -5 2 895.80 872.41 24.86 o -3 -5 2 61.39 62.74 2.10 o -2 -5 2 800.54 784.47 28.12 o -1 -5 2 94.25 92.64 2.63 o 0 -5 2 1269.92 1258.22 29.97 o 1 -5 2 18.07 19.70 0.96 o 2 -5 2 13.78 15.51 1.10 o 3 -5 2 53.95 54.20 2.37 o 4 -5 2 0.52 1.79 0.99 o -6 -4 2 167.38 173.64 7.22 o -5 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141.32 5.23 o 6 -2 2 323.17 446.72 24.21 o -6 -1 2 337.33 335.45 12.43 o -5 -1 2 1401.03 1360.67 48.28 o -4 -1 2 194.12 202.34 6.62 o -3 -1 2 2894.49 2821.85 82.73 o -2 -1 2 902.92 895.33 20.87 o -1 -1 2 5661.97 5494.30 179.08 o 0 -1 2 103.13 109.91 3.22 o 1 -1 2 884.45 857.35 33.95 o 2 -1 2 546.14 529.58 12.02 o 3 -1 2 1312.51 1321.97 35.49 o 4 -1 2 40.43 41.21 1.81 o 5 -1 2 115.50 111.59 3.71 o 6 -1 2 80.70 93.95 4.01 o -6 0 2 168.59 171.83 5.84 o -5 0 2 91.69 93.38 4.02 o -4 0 2 315.06 301.19 12.84 o -3 0 2 312.45 316.35 6.83 o -2 0 2 2741.09 2789.33 58.89 o -1 0 2 949.46 986.34 23.05 o 0 0 2 2194.97 2521.71 66.44 o 1 0 2 75.60 78.75 1.88 o 2 0 2 2405.82 2613.72 63.07 o 3 0 2 1865.80 1820.01 62.83 o 4 0 2 96.51 100.73 3.11 o 5 0 2 1211.42 1171.93 36.23 o 6 0 2 97.37 103.75 4.22 o -6 1 2 244.25 258.19 9.79 o -5 1 2 627.36 594.03 18.48 o -4 1 2 693.33 670.17 18.53 o -3 1 2 1800.01 1801.61 74.21 o -2 1 2 3891.18 3391.37 76.41 o -1 1 2 2965.53 2587.03 66.92 o 0 1 2 528.56 530.21 11.52 o 1 1 2 3735.31 4119.05 103.89 o 2 1 2 1398.41 1345.99 47.39 o 3 1 2 676.39 653.16 14.56 o 4 1 2 86.47 90.08 2.84 o 5 1 2 896.76 831.70 25.90 o 6 1 2 8.74 10.95 2.13 o -6 2 2 66.19 75.38 7.63 o -5 2 2 231.15 235.17 7.48 o -4 2 2 47.71 53.50 2.05 o -3 2 2 1.81 1.49 0.72 o -2 2 2 17.86 25.38 1.31 o -1 2 2 74.19 70.60 1.79 o 0 2 2 1045.01 1249.43 28.17 o 1 2 2 3808.66 4114.49 92.21 o 2 2 2 7.39 8.75 0.58 o 3 2 2 858.63 820.43 22.85 o 4 2 2 132.38 136.24 4.16 o 5 2 2 1139.36 1109.07 34.62 o 6 2 2 65.64 62.70 3.07 o -5 3 2 300.81 308.27 14.89 o -4 3 2 394.64 395.32 13.85 o -3 3 2 2433.37 2268.29 77.89 o -2 3 2 564.54 527.56 12.62 o -1 3 2 3494.62 3480.27 84.26 o 0 3 2 993.39 1074.37 20.78 o 1 3 2 5862.50 6219.96 118.43 o 2 3 2 25.95 28.53 0.90 o 3 3 2 2542.82 2277.29 81.92 o 4 3 2 52.68 55.03 1.73 o 5 3 2 845.26 805.51 24.31 o 6 3 2 99.81 95.44 4.42 o -5 4 2 23.33 28.52 2.50 o -4 4 2 64.87 63.03 2.15 o -3 4 2 85.30 77.14 2.25 o -2 4 2 322.18 307.36 7.11 o -1 4 2 1.04 2.89 0.48 o 0 4 2 70.45 78.14 2.10 o 1 4 2 31.76 33.25 0.84 o 2 4 2 14.11 16.96 0.78 o 3 4 2 187.48 186.06 4.63 o 4 4 2 219.06 224.52 5.55 o 5 4 2 267.42 268.24 8.94 o 6 4 2 45.94 47.18 3.14 o -4 5 2 44.81 39.67 2.25 o -3 5 2 1399.89 1238.83 36.04 o -2 5 2 79.48 75.10 2.16 o -1 5 2 2749.01 2745.33 64.59 o 0 5 2 536.72 573.76 12.86 o 1 5 2 1880.99 1853.72 72.59 o 2 5 2 786.86 792.55 22.30 o 3 5 2 343.86 346.81 8.39 o 4 5 2 1178.03 1174.95 29.76 o 5 5 2 43.95 47.48 2.30 o -3 6 2 147.40 140.74 6.83 o -2 6 2 60.24 59.91 1.82 o -1 6 2 1.08 1.44 0.68 o 0 6 2 38.53 39.36 1.38 o 1 6 2 0.20 3.84 1.56 o 2 6 2 147.57 155.53 4.75 o 3 6 2 254.30 252.92 8.31 o 4 6 2 16.31 15.34 1.43 o 5 6 2 197.47 176.50 11.08 o -2 7 2 314.71 299.59 10.80 o -1 7 2 306.19 297.35 7.74 o 0 7 2 1018.41 1045.18 26.43 o 1 7 2 183.65 190.95 5.22 o 2 7 2 930.37 930.24 26.01 o 3 7 2 303.05 305.71 10.05 o 4 7 2 385.08 388.07 14.44 o -1 8 2 49.80 47.65 1.98 o 0 8 2 427.88 422.04 10.95 o 1 8 2 28.26 30.48 1.69 o 2 8 2 206.72 209.78 7.13 o 3 8 2 151.21 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o -1 3 11 693.21 646.94 24.27 o 0 3 11 86.40 93.33 3.87 o 1 3 11 1105.58 1130.98 59.26 o 2 3 11 265.75 265.87 10.30 o 3 3 11 133.33 120.05 5.27 o -1 4 11 0.23 4.61 2.09 o 0 4 11 22.45 25.84 3.05 o 1 4 11 144.87 146.34 5.49 o 2 4 11 1.88 4.76 2.22 o 1 5 11 137.04 121.80 6.95 o -1 -2 12 186.69 164.56 10.65 o 0 -2 12 296.40 308.24 25.16 o 1 -2 12 268.67 302.37 13.65 o -1 -1 12 2.22 2.25 1.55 o 0 -1 12 108.56 119.00 8.16 o 1 -1 12 2.82 3.84 1.41 o 2 -1 12 271.31 303.68 27.59 o -2 0 12 330.69 303.10 11.37 o -1 0 12 99.74 96.25 4.25 o 0 0 12 793.72 792.62 28.71 o 1 0 12 159.07 172.77 16.15 o 2 0 12 632.76 677.96 31.37 o -2 1 12 5.29 6.01 2.22 o -1 1 12 124.46 116.03 4.93 o 0 1 12 226.46 229.14 8.74 o 1 1 12 17.03 19.17 2.18 o 2 1 12 25.40 27.77 2.91 o -1 2 12 47.52 52.98 5.39 o 0 2 12 793.49 829.02 56.90 o 1 2 12 104.03 107.21 8.04 o 2 2 12 579.48 574.35 34.19 o -1 3 12 2.07 3.07 2.57 o 0 3 12 16.88 20.03 2.23 o 1 3 12 29.43 36.06 5.09 o 2 3 12 17.81 22.25 2.81 o