#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/50/2015030.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_2015030_Fobs loop_ _publ_author_name 'Kolitsch, Uwe' 'Schwendtner, Karolina' _publ_section_title ; Octahedral--tetrahedral framework structures of InAsO~4~·H~2~O and PbIn(AsO~4~)(AsO~3~OH) ; _journal_coeditor_code IZ1060 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i86 _journal_page_last i89 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.380 _cell_angle_gamma 90.000 _cell_length_a 4.9550 _cell_length_b 8.5910 _cell_length_c 15.8740 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7102 _[local]_cod_data_source_file iz1060IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' pbinas in P2(1)/n = PbIn(AsO4)(AsO3OH)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 523.91 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 2 0 0 113488.66 108569.08 1250.06 o 4 0 0 15410.79 14508.68 265.97 o 6 0 0 49006.17 56000.05 1156.97 o 1 1 0 6473.81 7209.38 79.52 o 2 1 0 36373.59 34354.82 332.93 o 3 1 0 15214.67 13973.62 229.09 o 4 1 0 32133.76 32653.91 427.67 o 5 1 0 2710.75 2832.87 232.72 o 6 1 0 805.63 766.97 243.95 o 1 2 0 11075.83 12905.64 252.67 o 2 2 0 5623.44 5864.77 84.63 o 4 2 0 2404.09 2751.85 199.48 o 6 2 0 4928.39 5187.29 864.40 o 1 3 0 735.30 904.49 47.02 o 2 3 0 5698.62 5704.98 285.92 o 4 3 0 1469.77 1661.47 139.63 o 5 3 0 256.19 739.36 173.77 o 6 3 0 6.73 237.34 271.59 o 1 4 0 4497.17 5182.71 88.96 o 2 4 0 24592.96 25182.66 300.47 o 3 4 0 813.74 1219.70 226.07 o 4 4 0 6630.75 8199.57 372.36 o 6 4 0 10990.48 12521.12 631.68 o 1 5 0 8199.01 10484.31 418.90 o 2 5 0 58952.72 62551.41 678.23 o 3 5 0 20635.01 21420.04 385.66 o 4 5 0 39992.53 40670.18 639.23 o 5 5 0 4679.02 5611.89 243.95 o 0 6 0 94.68 75.00 126.34 o 1 6 0 24393.04 30242.54 386.62 o 2 6 0 2446.07 2448.51 111.67 o 3 6 0 2013.52 1710.71 418.90 o 4 6 0 25.96 -120.01 179.22 o 5 6 0 1858.65 2234.15 281.63 o 6 6 0 12.54 -298.95 359.06 o 2 7 0 31423.39 35416.84 997.39 o 4 7 0 19345.53 18253.29 957.49 o 5 7 0 11.57 82.28 293.92 o 0 8 0 2896.16 3998.07 279.27 o 1 8 0 2164.20 2960.16 192.60 o 2 8 0 1873.62 1676.66 172.26 o 3 8 0 48.59 186.18 235.09 o 5 8 0 425.08 707.17 319.30 o 2 9 0 14727.73 16221.11 420.34 o 3 9 0 2661.83 3111.96 314.86 o 4 9 0 8261.53 6952.12 678.22 o 0 10 0 9475.53 11489.92 1010.69 o 1 10 0 4444.27 6382.20 864.40 o 2 10 0 1910.38 2831.26 731.42 o 3 10 0 4.59 1486.83 691.52 o 1 11 0 29.78 1254.29 605.16 o 2 11 0 2432.05 2603.09 498.69 o 0 12 0 8596.48 8577.54 1170.27 o -5 0 1 14115.39 14827.84 452.15 o -3 0 1 23072.55 22966.53 425.55 o -1 0 1 1480.15 1821.90 53.19 o 1 0 1 70100.70 65920.74 984.09 o 3 0 1 24384.34 23112.82 385.66 o 5 0 1 328.55 -132.99 239.37 o -4 1 1 142.10 79.79 159.58 o -3 1 1 2809.72 2842.98 107.83 o -2 1 1 6612.80 6636.63 94.03 o -1 1 1 5000.17 5619.57 75.23 o 2 1 1 110.53 6.65 47.02 o 6 1 1 795.22 936.00 223.34 o -6 2 1 288.86 94.30 332.46 o -5 2 1 49866.57 51900.36 702.87 o -3 2 1 61728.46 59126.10 656.43 o -2 2 1 383.45 428.72 51.08 o -1 2 1 29373.20 33180.05 272.70 o 1 2 1 274479.97 289262.91 2187.14 o 2 2 1 2662.92 2720.58 60.58 o 3 2 1 82020.89 80359.95 984.09 o 4 2 1 875.47 1114.17 152.93 o 5 2 1 186.21 418.90 159.58 o -6 3 1 1679.92 2685.71 302.91 o -5 3 1 103.22 532.91 192.60 o -3 3 1 70478.36 69763.27 753.44 o -2 3 1 21201.58 20935.19 220.83 o -1 3 1 55824.95 63169.51 502.49 o 1 3 1 4048.94 4354.39 70.06 o 2 3 1 992.80 976.47 60.58 o 3 3 1 49309.72 46881.29 611.73 o 4 3 1 5816.93 6090.53 206.13 o 5 3 1 16004.60 15450.40 359.75 o 6 3 1 4298.56 4234.08 369.21 o -6 4 1 1705.04 2744.50 651.63 o -5 4 1 4309.61 4739.54 232.84 o -3 4 1 6848.23 7016.03 150.46 o -2 4 1 4555.11 4401.45 166.23 o -1 4 1 970.46 991.74 59.84 o 0 4 1 2448.19 3523.25 63.83 o 1 4 1 12136.41 13879.61 153.24 o 2 4 1 16936.96 17303.36 591.78 o 3 4 1 13439.44 12636.22 223.34 o 4 4 1 8321.75 9489.75 312.52 o 5 4 1 155.62 -19.95 738.07 o -4 5 1 121.01 167.56 162.75 o -3 5 1 12037.87 11547.54 226.07 o -2 5 1 97.64 416.77 206.13 o -1 5 1 68408.72 87444.00 831.21 o 0 5 1 653.83 792.20 73.48 o 1 5 1 20949.46 25617.07 296.96 o 2 5 1 1389.21 1345.48 111.67 o 3 5 1 5111.89 6794.26 379.01 o 5 5 1 16046.29 17551.26 382.46 o 6 5 1 75.39 141.30 598.43 o -6 6 1 438.16 534.82 455.41 o -5 6 1 1261.27 1133.29 338.52 o -4 6 1 233.00 290.29 162.75 o -3 6 1 38.34 547.62 531.94 o -2 6 1 1840.85 2015.38 98.40 o -1 6 1 7618.76 9519.82 164.36 o 0 6 1 966.70 1356.27 88.96 o 1 6 1 7966.49 9028.32 172.88 o 2 6 1 893.59 790.25 94.03 o 4 6 1 215.91 42.24 156.57 o 5 6 1 2482.77 2691.56 279.27 o 6 6 1 55.00 13.92 403.04 o -5 7 1 376.67 456.75 485.40 o -3 7 1 30272.20 30645.47 558.03 o -2 7 1 9415.86 10736.16 365.71 o 0 7 1 8201.44 10914.74 299.22 o 1 7 1 103.45 66.49 94.03 o 3 7 1 30527.43 29024.12 524.33 o 5 7 1 15858.24 16430.06 516.17 o -5 8 1 422.58 1263.20 403.04 o -4 8 1 4956.82 4661.81 360.98 o -3 8 1 116.05 432.20 259.32 o -2 8 1 322.15 746.71 172.26 o -1 8 1 6415.43 8045.79 511.99 o 0 8 1 5965.81 7226.85 299.22 o 1 8 1 3700.73 3794.34 179.53 o 2 8 1 9425.19 9392.61 261.29 o 3 8 1 389.32 623.42 398.96 o 4 8 1 1295.46 1662.38 492.05 o 5 8 1 2834.59 3017.74 389.60 o -4 9 1 14.50 -33.65 558.54 o -3 9 1 5699.87 5826.31 585.13 o -1 9 1 34295.60 44523.98 814.06 o 0 9 1 508.26 671.15 412.25 o 1 9 1 6233.72 6777.66 385.66 o 2 9 1 150.28 1228.66 418.90 o 3 9 1 779.80 1177.40 531.94 o -3 10 1 4830.17 5030.55 449.65 o -2 10 1 1958.72 1851.45 356.96 o -1 10 1 136.80 387.65 281.63 o 0 10 1 800.82 1622.42 425.55 o 1 10 1 7865.14 9688.52 545.24 o 2 10 1 4680.81 3988.78 404.35 o 3 10 1 10127.05 10012.33 545.24 o -2 11 1 89.75 505.34 492.05 o -1 11 1 3712.72 4839.48 644.09 o 0 11 1 770.92 1968.18 797.91 o 1 11 1 7.83 -36.94 491.28 o 2 11 1 1369.90 1729.21 418.38 o 0 12 1 2948.42 4268.82 704.82 o -6 0 2 1381.86 1595.82 332.46 o -4 0 2 48336.30 47595.38 944.19 o -2 0 2 130243.84 127772.12 1303.25 o 2 0 2 32520.54 30453.60 412.25 o 4 0 2 50715.17 50188.59 771.31 o 6 0 2 594.24 1316.55 319.16 o -6 1 2 4295.08 4595.87 255.41 o -5 1 2 5770.45 7358.04 248.00 o -3 1 2 4393.71 4445.80 121.16 o -2 1 2 3390.92 3307.70 99.74 o -1 1 2 2492.48 3093.41 132.99 o 0 1 2 17486.88 19966.52 292.57 o 1 1 2 25501.32 27129.05 545.24 o 2 1 2 29.52 -19.95 54.11 o 3 1 2 9237.28 8813.83 285.92 o 4 1 2 1756.15 1799.69 418.90 o 5 1 2 157.77 153.11 164.81 o 6 1 2 60.61 316.46 731.42 o -6 2 2 24.18 99.74 272.62 o -5 2 2 33.22 398.54 149.58 o -4 2 2 24152.64 23497.56 348.05 o -2 2 2 81837.87 81693.09 632.18 o -1 2 2 7800.05 9010.17 107.83 o 0 2 2 748.49 1090.64 37.61 o 1 2 2 3908.56 4754.23 65.82 o 2 2 2 71256.21 69431.01 549.56 o 4 2 2 41466.32 41751.89 758.01 o 5 2 2 958.13 1069.37 199.48 o 6 2 2 867.67 647.66 267.88 o -6 3 2 4323.40 5080.42 328.72 o -4 3 2 3941.58 4621.68 175.72 o -3 3 2 1108.27 1170.27 102.16 o -2 3 2 10513.56 10413.80 239.37 o -1 3 2 21523.48 25266.18 246.02 o 1 3 2 11366.01 12871.94 140.11 o 2 3 2 27364.93 27248.05 289.69 o 3 3 2 267.77 600.75 319.16 o 4 3 2 1214.74 1324.68 114.62 o 6 3 2 9104.35 11065.36 444.81 o -5 4 2 46.03 115.59 206.13 o -4 4 2 21447.63 21910.99 348.14 o -3 4 2 382.33 591.40 93.09 o -2 4 2 12311.78 12269.64 154.94 o -1 4 2 116.34 159.58 66.49 o 0 4 2 4646.63 6187.77 166.23 o 1 4 2 131.49 72.54 51.08 o 2 4 2 35143.45 35761.67 910.95 o 3 4 2 1677.81 1680.01 226.07 o 4 4 2 8866.40 9324.26 305.87 o 5 4 2 477.99 849.01 197.47 o 6 4 2 123.34 808.52 369.21 o -6 5 2 11073.83 11528.60 857.75 o -4 5 2 121.45 613.63 164.36 o -3 5 2 2270.04 3177.91 219.43 o -2 5 2 42342.79 45003.86 484.21 o -1 5 2 2455.49 2940.19 107.83 o 0 5 2 97216.61 126091.48 2161.01 o 1 5 2 11961.37 13973.61 200.70 o 2 5 2 3635.30 3319.83 206.13 o 3 5 2 4132.95 4185.61 164.36 o 4 5 2 16765.01 16052.96 392.31 o 6 5 2 10293.71 10743.65 605.08 o -6 6 2 1439.95 1427.94 366.37 o -5 6 2 81.34 174.46 292.57 o -4 6 2 416.43 718.12 191.50 o -3 6 2 6864.23 6373.31 339.11 o -2 6 2 7648.97 7338.78 159.58 o -1 6 2 15800.74 19217.24 296.10 o 0 6 2 22682.67 28378.25 327.51 o 1 6 2 2622.87 2985.63 126.34 o 2 6 2 265.67 237.47 199.48 o 3 6 2 1708.29 1684.65 219.43 o 4 6 2 2316.43 2126.76 239.37 o 5 6 2 2420.30 2848.68 438.85 o -4 7 2 19872.97 18610.21 518.79 o -3 7 2 129.25 185.16 445.50 o -2 7 2 3225.95 3509.00 173.77 o -1 7 2 2356.39 2837.72 164.36 o 0 7 2 61859.06 78469.25 844.90 o 1 7 2 1804.59 1988.40 199.48 o 2 7 2 40655.20 43803.89 924.25 o 3 7 2 114.82 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3 7404.22 7965.81 234.52 o -4 3 3 8319.76 9866.18 545.24 o -3 3 3 4821.54 4035.01 100.68 o -2 3 3 19083.17 18446.90 211.42 o -1 3 3 7.02 26.60 39.90 o 0 3 3 4663.78 4920.49 75.23 o 1 3 3 45219.45 51353.15 538.59 o 2 3 3 3285.96 2981.98 79.52 o 3 3 3 1671.66 1393.39 152.93 o 4 3 3 6488.09 6097.68 157.07 o 5 3 3 33.15 490.97 172.26 o 6 3 3 1157.10 2012.44 299.15 o -6 4 3 1904.74 3108.54 345.76 o -5 4 3 943.98 1263.07 505.34 o -4 4 3 5981.91 5397.70 185.26 o -3 4 3 14748.09 13767.63 211.42 o -2 4 3 507.82 557.08 70.06 o -1 4 3 90502.52 105558.70 1047.57 o 0 4 3 11139.32 12462.62 153.24 o 1 4 3 11157.62 11845.10 162.75 o 2 4 3 15638.32 15481.70 831.16 o 3 4 3 14941.48 13789.56 478.75 o 4 4 3 2846.88 3075.83 372.36 o 5 4 3 18222.31 18060.82 408.32 o 6 4 3 98.63 -217.28 305.50 o -6 5 3 1092.14 1185.33 389.48 o -5 5 3 26326.28 28866.35 619.77 o -4 5 3 2534.46 2509.51 175.72 o -3 5 3 32291.97 31666.82 370.53 o -2 5 3 10.32 -76.26 76.26 o -1 5 3 1521.21 1686.61 102.16 o 0 5 3 21414.05 25119.70 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