#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:04:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/50/2015029.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_2015029_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.900 _cell_angle_beta 94.600 _cell_angle_gamma 107.550 _cell_length_a 5.5000 _cell_length_b 5.7200 _cell_length_c 6.6850 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.6607 _cod_data_source_file iz1060Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' inas1w in P-1 = InAsO4.H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.38 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4289.61 3884.39 131.44 o 2 0 0 2046.99 1956.58 51.44 o 3 0 0 6307.65 6194.21 92.04 o 4 0 0 608.10 609.85 7.49 o 5 0 0 8.86 9.53 0.72 o 6 0 0 177.25 180.27 3.88 o 7 0 0 422.91 415.66 15.08 o -8 1 0 6.68 7.37 2.60 o -7 1 0 170.94 179.39 12.03 o -6 1 0 100.62 104.25 2.88 o -5 1 0 934.35 961.20 15.31 o -4 1 0 2723.22 2739.22 27.07 o -3 1 0 677.62 718.99 16.56 o -2 1 0 17193.84 17296.99 589.06 o -1 1 0 12408.61 11740.88 254.71 o 0 1 0 947.96 977.16 9.74 o 1 1 0 9896.16 9098.96 342.82 o 2 1 0 2696.50 2736.99 33.61 o 3 1 0 103.63 98.23 2.65 o 4 1 0 673.22 676.52 8.98 o 5 1 0 23.84 26.31 1.11 o 6 1 0 1530.61 1523.18 26.22 o 7 1 0 1592.70 1599.97 39.94 o -8 2 0 53.68 58.47 6.50 o -7 2 0 52.76 55.14 3.25 o -6 2 0 1910.11 1932.47 31.54 o -5 2 0 241.77 249.28 3.58 o -4 2 0 2343.13 2382.65 24.73 o -3 2 0 11665.09 11515.45 150.75 o -2 2 0 783.69 790.61 7.78 o -1 2 0 9226.23 8797.10 119.07 o 0 2 0 5002.20 4890.88 44.41 o 1 2 0 3281.57 3388.25 29.91 o 2 2 0 64.29 68.82 1.22 o 3 2 0 147.19 147.36 5.16 o 4 2 0 2078.68 2071.12 28.95 o 5 2 0 3493.24 3524.44 55.12 o 6 2 0 107.10 108.92 7.38 o 7 2 0 1351.47 1387.41 51.72 o -8 3 0 470.56 462.68 16.00 o -7 3 0 883.80 903.64 19.02 o -6 3 0 534.78 524.65 11.07 o -5 3 0 5742.05 5962.40 80.01 o -4 3 0 1814.37 1818.98 29.94 o -3 3 0 2986.48 2944.15 63.44 o -2 3 0 7492.11 7583.03 87.75 o -1 3 0 1154.05 1113.84 10.92 o 0 3 0 59.47 66.81 0.94 o 1 3 0 7.76 10.70 0.55 o 2 3 0 609.71 605.17 15.28 o 3 3 0 4246.96 4275.29 56.68 o 4 3 0 1256.91 1234.97 18.62 o 5 3 0 450.34 453.69 17.93 o 6 3 0 2604.46 2596.60 78.08 o -8 4 0 11.13 8.33 2.52 o -7 4 0 2008.56 1998.19 44.68 o -6 4 0 1589.49 1527.80 40.29 o -5 4 0 71.20 73.40 2.38 o -4 4 0 4495.96 4479.38 64.05 o -3 4 0 315.36 328.32 3.88 o -2 4 0 13.77 17.54 0.74 o -1 4 0 1.61 6.73 0.45 o 0 4 0 39.15 38.51 0.80 o 1 4 0 2196.23 2225.55 23.53 o 2 4 0 4783.97 4850.80 71.48 o 3 4 0 69.52 68.67 2.15 o 4 4 0 2884.72 2868.92 58.95 o 5 4 0 1806.26 1805.83 51.86 o -7 5 0 94.02 85.76 4.48 o -6 5 0 1305.23 1268.85 35.92 o -5 5 0 1623.22 1630.03 29.55 o -4 5 0 9.93 15.16 1.25 o -3 5 0 87.80 92.15 1.80 o -2 5 0 20.72 21.54 1.62 o -1 5 0 786.03 786.82 8.44 o 0 5 0 3453.42 3489.99 31.99 o 1 5 0 103.84 108.19 3.44 o 2 5 0 2682.94 2658.86 47.12 o 3 5 0 3300.25 3376.35 60.73 o 4 5 0 42.84 53.40 7.15 o -7 6 0 1785.87 1807.19 63.15 o -6 6 0 153.14 153.84 7.62 o -5 6 0 340.52 329.29 7.03 o -4 6 0 3.02 1.33 1.13 o -3 6 0 175.14 181.72 4.55 o -2 6 0 625.42 618.70 9.37 o -1 6 0 979.74 999.01 20.73 o 0 6 0 963.71 962.31 18.46 o 1 6 0 3470.25 3464.33 72.05 o 2 6 0 422.55 431.59 11.03 o 3 6 0 354.06 327.12 12.48 o -6 7 0 75.63 65.36 5.29 o -5 7 0 5.51 7.79 2.13 o -4 7 0 360.84 354.41 9.21 o -3 7 0 1103.93 1113.08 22.40 o -2 7 0 22.41 23.98 2.60 o -1 7 0 2886.40 2907.68 55.03 o 0 7 0 1397.53 1374.63 33.10 o 1 7 0 118.49 109.21 5.44 o 2 7 0 1457.96 1443.96 54.93 o -5 8 0 574.40 533.53 33.17 o -4 8 0 21.33 11.79 3.43 o -3 8 0 1106.71 1167.10 34.39 o -2 8 0 2223.68 2258.57 62.63 o -1 8 0 37.68 27.46 2.94 o 0 8 0 1141.25 1103.98 37.23 o 0 -8 1 748.09 757.34 20.95 o 1 -8 1 80.51 76.16 4.64 o 2 -8 1 44.52 48.24 3.16 o 3 -8 1 78.57 73.61 3.74 o 4 -8 1 41.78 42.28 3.13 o 5 -8 1 1743.82 1698.18 86.22 o -2 -7 1 1315.54 1319.66 38.37 o -1 -7 1 396.91 397.53 13.28 o 0 -7 1 24.24 26.49 1.93 o 1 -7 1 180.88 182.08 5.22 o 2 -7 1 72.09 84.74 8.87 o 3 -7 1 1999.84 2043.94 31.16 o 4 -7 1 2030.44 2047.90 45.88 o 5 -7 1 104.49 101.10 9.84 o 6 -7 1 2122.49 2135.30 73.37 o -3 -6 1 1173.07 1183.28 35.50 o -2 -6 1 12.63 11.72 2.05 o -1 -6 1 27.03 32.42 2.18 o 0 -6 1 119.56 117.56 9.57 o 1 -6 1 1203.26 1224.40 15.09 o 2 -6 1 3780.61 3856.10 61.89 o 3 -6 1 87.18 85.01 2.47 o 4 -6 1 3085.35 3095.86 62.13 o 5 -6 1 1779.68 1776.03 39.20 o 6 -6 1 26.28 21.34 2.25 o 7 -6 1 567.02 547.71 22.47 o -4 -5 1 199.13 199.74 8.25 o -3 -5 1 58.94 55.91 3.16 o -2 -5 1 40.81 43.77 2.74 o -1 -5 1 478.76 471.65 9.10 o 0 -5 1 4021.63 4117.02 42.97 o 1 -5 1 1821.29 1838.25 19.58 o 2 -5 1 1724.04 1701.42 21.92 o 3 -5 1 6886.42 6735.12 88.66 o 4 -5 1 1039.62 1004.39 16.38 o 5 -5 1 451.36 431.71 9.11 o 6 -5 1 451.86 467.81 10.53 o 7 -5 1 138.44 137.52 6.17 o -5 -4 1 4.11 5.42 2.15 o -4 -4 1 39.74 42.77 2.85 o -3 -4 1 52.28 48.79 2.60 o -2 -4 1 3146.14 3141.31 51.73 o -1 -4 1 3388.62 3429.64 37.30 o 0 -4 1 147.75 148.32 2.09 o 1 -4 1 15363.92 15682.82 500.18 o 2 -4 1 4387.02 4352.87 148.30 o 3 -4 1 140.43 138.72 2.56 o 4 -4 1 2372.94 2355.32 34.75 o 5 -4 1 522.97 498.87 12.15 o 6 -4 1 93.68 94.34 3.44 o 7 -4 1 479.80 461.30 13.55 o 8 -4 1 83.95 79.75 4.90 o -6 -3 1 10.18 6.96 2.78 o -5 -3 1 5.14 7.35 1.08 o -4 -3 1 545.51 550.81 9.63 o -3 -3 1 3751.92 3707.06 53.92 o -2 -3 1 83.53 91.04 1.53 o -1 -3 1 6381.21 6362.54 122.52 o 0 -3 1 10925.63 10936.35 107.69 o 1 -3 1 44.01 44.23 0.80 o 2 -3 1 3623.53 3620.13 37.87 o 3 -3 1 1619.79 1615.35 16.38 o 4 -3 1 333.25 330.28 4.43 o 5 -3 1 1022.65 1011.62 15.71 o 6 -3 1 131.45 120.67 5.38 o 7 -3 1 964.78 965.83 23.62 o 8 -3 1 2072.05 2109.41 60.69 o -7 -2 1 3.22 10.02 3.90 o -6 -2 1 19.37 19.08 3.29 o -5 -2 1 2289.02 2266.12 32.33 o -4 -2 1 1500.94 1481.47 26.28 o -3 -2 1 619.09 624.41 7.57 o -2 -2 1 11515.22 11518.48 185.90 o -1 -2 1 3528.39 3500.86 33.59 o 0 -2 1 3799.95 3699.77 37.45 o 1 -2 1 3739.71 3552.03 61.35 o 2 -2 1 4533.16 4699.18 150.07 o 3 -2 1 430.60 419.13 4.51 o 4 -2 1 958.05 953.73 10.42 o 5 -2 1 1155.66 1168.33 24.50 o 6 -2 1 4280.17 4260.62 84.53 o 7 -2 1 757.12 748.94 19.64 o 8 -2 1 542.31 511.22 18.47 o -7 -1 1 568.07 561.88 18.60 o -6 -1 1 2177.93 2173.40 90.98 o -5 -1 1 25.16 30.26 4.13 o -4 -1 1 6181.94 6186.25 75.58 o -3 -1 1 5034.02 4993.53 66.01 o -2 -1 1 646.28 659.18 8.06 o -1 -1 1 9988.22 9542.18 120.20 o 0 -1 1 2124.87 1931.65 32.34 o 1 -1 1 62.49 59.52 1.30 o 2 -1 1 374.34 345.38 3.94 o 3 -1 1 171.08 163.94 1.96 o 4 -1 1 5182.97 5255.40 61.31 o 5 -1 1 3503.49 3613.52 41.97 o 6 -1 1 18.79 22.42 1.36 o 7 -1 1 2528.58 2573.57 55.87 o -7 0 1 135.42 135.81 4.88 o -6 0 1 1987.70 2044.48 37.65 o -5 0 1 3705.54 3821.10 46.97 o -4 0 1 330.21 318.47 3.85 o -3 0 1 5118.38 5051.62 95.14 o -2 0 1 334.69 248.82 3.09 o -1 0 1 96.71 78.72 1.63 o 0 0 1 342.88 344.66 5.30 o 1 0 1 130.78 150.57 1.96 o 2 0 1 2354.80 2197.37 23.80 o 3 0 1 12962.01 12878.43 219.58 o 4 0 1 233.02 244.65 5.16 o 5 0 1 2742.35 2748.26 78.07 o 6 0 1 3471.49 3520.36 107.12 o 7 0 1 58.75 50.46 2.95 o -8 1 1 253.35 239.59 10.01 o -7 1 1 3514.25 3609.13 67.54 o -6 1 1 913.35 892.74 15.99 o -5 1 1 813.28 838.95 10.79 o -4 1 1 3352.11 3346.01 36.46 o -3 1 1 342.97 310.46 3.47 o -2 1 1 5.02 9.75 0.93 o -1 1 1 210.51 205.32 2.19 o 0 1 1 1264.18 1169.94 11.50 o 1 1 1 10243.43 9539.17 121.05 o 2 1 1 1856.67 1794.17 20.70 o 3 1 1 3079.93 3091.17 35.75 o 4 1 1 6911.85 7067.10 85.53 o 5 1 1 631.29 643.33 12.04 o 6 1 1 518.89 526.55 11.84 o 7 1 1 150.02 150.51 8.18 o -8 2 1 1120.20 1126.45 30.32 o -7 2 1 160.10 163.26 9.75 o -6 2 1 3113.91 3223.73 41.68 o -5 2 1 910.95 900.97 10.90 o -4 2 1 286.82 297.72 4.03 o -3 2 1 192.53 199.60 2.26 o -2 2 1 218.74 201.99 2.33 o -1 2 1 718.59 556.02 5.58 o 0 2 1 5894.75 5617.95 53.14 o 1 2 1 628.28 634.68 6.96 o 2 2 1 8036.51 8097.60 89.98 o 3 2 1 2172.73 2174.49 25.71 o 4 2 1 94.31 101.00 2.41 o 5 2 1 1006.05 999.54 19.92 o 6 2 1 70.57 67.65 5.38 o -8 3 1 1339.42 1371.39 34.62 o -7 3 1 1069.36 1085.32 22.86 o -6 3 1 21.64 21.83 3.34 o -5 3 1 33.76 32.52 1.44 o -4 3 1 88.06 90.22 5.62 o -3 3 1 905.45 872.11 28.36 o -2 3 1 5525.94 5430.44 49.80 o -1 3 1 531.45 562.98 6.00 o 0 3 1 6491.31 6566.08 69.40 o 1 3 1 6386.79 6512.36 65.11 o 2 3 1 10.88 11.93 0.60 o 3 3 1 2581.50 2539.88 39.16 o 4 3 1 616.76 605.73 11.33 o 5 3 1 134.82 137.62 5.56 o 6 3 1 217.69 208.17 9.00 o -8 4 1 360.18 355.28 13.71 o -7 4 1 161.69 154.85 9.20 o -6 4 1 12.08 14.13 2.83 o -5 4 1 516.97 497.22 8.09 o -4 4 1 2670.79 2604.57 30.24 o -3 4 1 918.87 912.57 10.45 o -2 4 1 1563.92 1525.08 14.24 o -1 4 1 9333.86 9704.39 128.72 o 0 4 1 70.86 73.26 1.27 o 1 4 1 1922.89 1927.36 20.89 o 2 4 1 1929.82 1947.34 22.91 o 3 4 1 28.20 28.26 7.19 o 4 4 1 18.45 17.51 1.53 o 5 4 1 132.91 121.18 7.94 o -7 5 1 91.67 96.73 6.37 o -6 5 1 685.69 690.41 17.36 o -5 5 1 1384.57 1369.63 25.31 o -4 5 1 90.31 89.06 2.41 o -3 5 1 4629.53 4653.64 61.97 o -2 5 1 2362.43 2378.18 29.89 o -1 5 1 448.15 454.38 16.54 o 0 5 1 2201.58 2214.17 27.03 o 1 5 1 334.24 339.65 5.72 o 2 5 1 1.55 7.11 2.97 o 3 5 1 137.48 130.57 8.08 o 4 5 1 143.05 151.23 7.04 o -7 6 1 1203.77 1188.87 35.73 o -6 6 1 17.28 16.86 2.40 o -5 6 1 1815.18 1852.96 40.85 o -4 6 1 4580.26 4656.05 79.17 o -3 6 1 23.40 24.59 1.60 o -2 6 1 2414.49 2440.30 34.91 o -1 6 1 999.95 995.56 15.81 o 0 6 1 67.84 67.97 2.41 o 1 6 1 27.70 25.14 1.61 o 2 6 1 4.52 7.43 1.54 o 3 6 1 869.82 890.29 32.77 o -6 7 1 2580.20 2598.65 87.12 o -5 7 1 451.16 432.34 17.78 o -4 7 1 1050.81 1048.89 23.66 o -3 7 1 1493.29 1548.31 30.58 o -2 7 1 122.10 122.67 5.39 o -1 7 1 15.57 18.77 2.69 o 0 7 1 31.32 29.12 4.64 o 1 7 1 185.66 183.66 6.52 o 2 7 1 1252.67 1293.99 68.98 o -3 8 1 62.44 60.60 7.19 o -2 8 1 3.85 5.00 2.27 o -1 8 1 51.44 54.63 4.13 o 0 -8 2 1762.73 1767.43 45.11 o 1 -8 2 114.27 105.71 4.63 o 2 -8 2 2610.48 2663.82 61.57 o 3 -8 2 1768.90 1823.24 45.17 o 4 -8 2 33.06 45.77 5.15 o 5 -8 2 391.57 375.56 18.15 o -2 -7 2 1873.22 1844.64 45.23 o -1 -7 2 521.05 516.71 13.13 o 0 -7 2 763.94 769.37 16.71 o 1 -7 2 3302.40 3369.81 61.91 o 2 -7 2 320.33 321.24 7.80 o 3 -7 2 427.43 423.97 10.23 o 4 -7 2 293.82 298.09 7.72 o 5 -7 2 149.07 136.20 6.15 o 6 -7 2 564.84 579.84 23.48 o -3 -6 2 1550.66 1559.21 44.53 o -2 -6 2 0.43 1.36 1.17 o -1 -6 2 3409.32 3385.47 52.27 o 0 -6 2 2060.66 2076.96 32.89 o 1 -6 2 238.32 245.29 4.67 o 2 -6 2 657.58 667.11 9.91 o 3 -6 2 701.82 697.23 11.50 o 4 -6 2 276.92 283.80 6.94 o 5 -6 2 857.43 853.34 17.90 o 6 -6 2 108.06 101.77 4.39 o 7 -6 2 2060.87 2031.16 68.31 o -5 -5 2 1895.46 1838.86 67.57 o -4 -5 2 157.64 143.16 9.94 o -3 -5 2 2145.12 2143.79 42.29 o -2 -5 2 3272.01 3264.84 56.68 o -1 -5 2 29.04 29.78 4.45 o 0 -5 2 1987.98 2013.06 22.19 o 1 -5 2 460.83 479.59 6.12 o 2 -5 2 103.40 104.37 4.41 o 3 -5 2 525.71 530.45 9.07 o 4 -5 2 96.62 98.92 2.59 o 5 -5 2 1636.69 1558.98 33.27 o 6 -5 2 2776.44 2790.29 59.35 o 7 -5 2 123.19 104.03 6.72 o -5 -4 2 651.84 632.58 20.50 o -4 -4 2 2881.18 2878.81 51.84 o -3 -4 2 916.20 928.42 13.97 o -2 -4 2 1260.98 1241.25 32.23 o -1 -4 2 422.01 430.93 5.69 o 0 -4 2 75.68 74.61 1.27 o 1 -4 2 460.03 461.19 5.14 o 2 -4 2 697.27 685.88 7.20 o 3 -4 2 347.02 344.48 4.08 o 4 -4 2 7171.22 7499.60 84.85 o 5 -4 2 1007.57 992.17 19.19 o 6 -4 2 771.34 755.75 16.37 o 7 -4 2 2570.33 2658.57 127.85 o -6 -3 2 2788.87 2878.97 138.78 o -5 -3 2 1568.21 1597.72 34.91 o -4 -3 2 60.37 66.09 2.88 o -3 -3 2 2129.39 2115.57 29.09 o -2 -3 2 408.14 410.97 5.06 o -1 -3 2 130.32 125.75 3.39 o 0 -3 2 929.17 897.37 10.32 o 1 -3 2 103.29 91.30 1.28 o 2 -3 2 5423.99 5467.72 52.17 o 3 -3 2 3909.46 3966.57 40.42 o 4 -3 2 630.11 638.78 8.30 o 5 -3 2 4749.41 4922.43 65.75 o 6 -3 2 1096.02 1093.56 25.33 o 7 -3 2 102.28 84.30 4.83 o -7 -2 2 1801.87 1791.05 85.51 o -6 -2 2 7.95 13.58 2.69 o -5 -2 2 2161.79 2134.49 44.00 o -4 -2 2 1301.88 1279.16 53.71 o -3 -2 2 17.85 18.66 1.35 o -2 -2 2 593.20 591.74 8.24 o -1 -2 2 23.10 31.50 0.62 o 0 -2 2 365.92 281.06 3.13 o 1 -2 2 8808.25 8457.00 186.20 o 2 -2 2 61.12 67.73 1.07 o 3 -2 2 5555.49 5638.98 113.06 o 4 -2 2 3074.47 3180.15 32.67 o 5 -2 2 59.14 61.83 2.09 o 6 -2 2 624.02 616.33 14.96 o 7 -2 2 33.72 35.09 2.88 o -7 -1 2 882.50 887.04 26.81 o -6 -1 2 1368.09 1392.37 27.58 o -5 -1 2 266.14 263.67 4.09 o -4 -1 2 2.08 4.88 1.16 o -3 -1 2 701.76 751.12 17.28 o -2 -1 2 759.51 741.44 10.86 o -1 -1 2 9948.60 9170.01 116.68 o 0 -1 2 4263.71 4334.55 51.88 o 1 -1 2 4022.62 4088.92 56.49 o 2 -1 2 10963.79 10497.08 114.82 o 3 -1 2 634.30 627.63 6.95 o 4 -1 2 1728.68 1793.34 20.18 o 5 -1 2 696.98 719.79 14.43 o 6 -1 2 186.97 184.44 5.02 o 7 -1 2 440.38 457.30 12.24 o -7 0 2 792.02 805.15 18.54 o -6 0 2 24.73 26.36 1.39 o -5 0 2 19.88 26.65 1.76 o -4 0 2 469.86 467.54 5.45 o -3 0 2 5627.56 5616.13 53.43 o -2 0 2 4398.77 4282.06 60.13 o -1 0 2 240.28 247.46 3.36 o 0 0 2 21721.21 19046.47 588.01 o 1 0 2 757.57 621.03 8.28 o 2 0 2 1086.12 1142.49 13.63 o 3 0 2 2794.35 2798.65 34.68 o 4 0 2 89.20 88.46 3.39 o 5 0 2 71.67 74.22 2.83 o 6 0 2 595.40 576.66 12.72 o 7 0 2 94.18 94.69 4.83 o -8 1 2 15.47 20.28 2.71 o -7 1 2 109.78 113.23 4.07 o -6 1 2 34.74 32.14 1.73 o -5 1 2 1140.04 1142.11 14.59 o -4 1 2 5034.49 5135.63 54.82 o -3 1 2 167.07 164.51 2.35 o -2 1 2 7767.12 7304.54 334.15 o -1 1 2 10485.75 9960.77 462.85 o 0 1 2 29.84 22.31 0.79 o 1 1 2 3006.73 2899.71 35.60 o 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