#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:45:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181285 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/63/2236302.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_2236302_Fobs loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; Redetermination of (NH~4~)~2~HAsO~4~ ; _journal_coeditor_code HB6976 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i82 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.784 _cell_angle_gamma 90.000 _cell_length_a 11.3426 _cell_length_b 6.8512 _cell_length_c 8.1130 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7110 _cod_data_source_file hb6976Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' trans in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.21 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 18.18 26.38 4.61 o 2 0 0 21087.14 20328.86 356.74 o 3 0 0 3652.64 3336.82 62.25 o 4 0 0 6155.90 5586.62 102.31 o 5 0 0 102.27 101.91 10.75 o 6 0 0 12012.35 11563.71 208.24 o 7 0 0 162.94 169.04 13.62 o 8 0 0 9827.38 9694.72 207.57 o 9 0 0 79.35 78.00 14.90 o 10 0 0 3853.61 3828.52 79.11 o 11 0 0 21.31 38.06 16.28 o 12 0 0 993.18 1003.31 45.60 o 13 0 0 1.71 -4.45 23.02 o 14 0 0 1910.57 1966.44 68.63 o 1 1 0 6554.75 6898.53 86.93 o 2 1 0 13.11 13.44 3.79 o 3 1 0 2199.29 1746.14 43.13 o 4 1 0 19.81 30.38 6.08 o 5 1 0 669.32 581.94 16.58 o 6 1 0 336.40 349.15 11.01 o 7 1 0 3902.07 3658.64 56.93 o 8 1 0 57.31 64.67 10.95 o 9 1 0 1580.31 1438.87 30.25 o 10 1 0 4.07 6.03 11.45 o 11 1 0 483.26 491.78 26.46 o 12 1 0 180.77 184.26 15.96 o 13 1 0 625.14 637.83 23.30 o 14 1 0 0.07 -2.47 14.76 o 0 2 0 84.24 45.79 9.42 o 1 2 0 77.18 79.64 4.21 o 2 2 0 2948.68 3072.14 37.87 o 3 2 0 84.94 90.48 6.78 o 4 2 0 4863.75 5074.37 81.18 o 5 2 0 47.56 38.20 7.89 o 6 2 0 432.66 467.61 13.76 o 7 2 0 213.04 200.06 10.63 o 8 2 0 14.54 9.52 9.59 o 9 2 0 102.27 106.96 11.34 o 10 2 0 162.95 179.78 13.00 o 11 2 0 42.29 42.70 13.50 o 12 2 0 243.33 226.27 17.10 o 13 2 0 27.52 36.61 14.58 o 14 2 0 19.64 18.89 16.81 o 1 3 0 1634.75 1466.76 22.04 o 2 3 0 1.78 3.92 5.57 o 3 3 0 12894.85 13025.12 166.06 o 4 3 0 20.90 20.90 5.56 o 5 3 0 5843.59 5642.15 74.97 o 6 3 0 679.44 629.90 19.50 o 7 3 0 1564.03 1499.24 29.46 o 8 3 0 124.24 132.56 12.27 o 9 3 0 1217.15 1201.40 28.13 o 10 3 0 1.10 20.45 12.91 o 11 3 0 2364.91 2242.40 49.70 o 12 3 0 1.32 -15.64 14.57 o 13 3 0 1516.35 1476.76 37.16 o 0 4 0 5748.88 5937.48 135.33 o 1 4 0 48.13 48.83 6.15 o 2 4 0 4926.05 4849.49 79.17 o 3 4 0 1.24 3.71 6.83 o 4 4 0 9266.03 9092.00 129.19 o 5 4 0 431.71 415.43 13.34 o 6 4 0 5138.34 4968.12 68.02 o 7 4 0 94.11 79.01 8.95 o 8 4 0 2670.37 2552.12 44.30 o 9 4 0 58.27 32.81 12.36 o 10 4 0 3676.93 3607.87 61.57 o 11 4 0 103.24 98.73 15.92 o 12 4 0 1952.91 1867.84 41.80 o 13 4 0 16.70 20.07 17.29 o 1 5 0 91.81 104.75 7.11 o 2 5 0 73.95 82.58 7.98 o 3 5 0 1346.05 1330.22 28.59 o 4 5 0 178.36 152.72 11.63 o 5 5 0 531.25 519.49 18.55 o 6 5 0 34.24 14.83 13.47 o 7 5 0 33.89 33.13 14.47 o 8 5 0 0.45 -3.61 19.34 o 9 5 0 32.39 20.73 16.65 o 10 5 0 43.27 41.76 20.34 o 11 5 0 417.54 454.52 43.40 o 12 5 0 6.64 12.27 22.85 o 0 6 0 3877.82 3709.15 159.98 o 1 6 0 0.11 10.70 8.88 o 2 6 0 2070.24 2106.64 60.48 o 3 6 0 0.57 -9.20 11.89 o 4 6 0 816.78 850.27 28.28 o 5 6 0 41.16 40.04 14.49 o 6 6 0 1838.58 1782.45 62.40 o 7 6 0 133.68 102.26 22.60 o 8 6 0 2331.33 2269.99 68.84 o 9 6 0 20.88 10.77 24.30 o 10 6 0 1045.67 1011.33 40.61 o 11 6 0 4.17 10.11 23.47 o 1 7 0 2670.72 2615.79 86.28 o 2 7 0 1.45 -15.79 15.72 o 3 7 0 2185.16 2120.58 61.87 o 4 7 0 18.73 17.94 18.73 o 5 7 0 1498.44 1539.59 51.92 o 6 7 0 14.85 16.28 20.85 o 7 7 0 2577.41 2586.46 75.74 o 8 7 0 40.58 30.37 25.25 o 9 7 0 1812.61 1728.14 63.61 o 10 7 0 0.10 -7.39 23.20 o 0 8 0 3517.19 3381.01 88.39 o 1 8 0 2.98 1.49 13.52 o 2 8 0 1058.04 1035.67 34.31 o 3 8 0 146.05 147.82 23.97 o 4 8 0 450.37 413.02 30.03 o 5 8 0 3.34 -4.67 22.73 o 6 8 0 1024.03 913.43 45.12 o 7 8 0 43.86 47.89 28.90 o 8 8 0 1106.22 1103.71 52.08 o 1 9 0 8.17 9.06 19.03 o 2 9 0 21.24 48.66 20.27 o 3 9 0 11.71 -33.73 22.91 o 4 9 0 3.88 -2.85 24.02 o 5 9 0 111.36 91.38 27.73 o -15 1 1 116.48 103.55 17.36 o -14 1 1 1374.71 1480.90 37.58 o -13 1 1 139.50 153.68 13.99 o -12 1 1 1809.76 1867.67 48.17 o -11 1 1 328.59 330.87 19.52 o -10 1 1 2281.92 2211.38 36.32 o -9 1 1 489.96 491.49 15.27 o -8 1 1 6129.01 5881.36 143.39 o -7 1 1 182.91 173.07 10.10 o -6 1 1 8703.80 8576.71 110.69 o -5 1 1 3300.49 3253.12 44.42 o -4 1 1 14164.01 14479.51 183.66 o -3 1 1 4852.89 4887.01 51.21 o -2 1 1 7837.70 7984.05 75.05 o -1 1 1 2188.94 2332.71 30.53 o 0 1 1 7512.28 8068.34 177.30 o 1 1 1 3048.85 3080.64 48.54 o 2 1 1 13296.18 13037.74 178.31 o 3 1 1 1096.06 1072.98 19.60 o 4 1 1 2520.44 2471.56 35.13 o 5 1 1 1663.11 1715.97 48.49 o 6 1 1 2542.46 2483.72 40.56 o 7 1 1 106.12 110.51 10.06 o 8 1 1 2321.98 2106.33 43.28 o 9 1 1 34.61 32.45 10.49 o 10 1 1 1735.04 1663.19 34.64 o 11 1 1 249.88 236.13 17.60 o 12 1 1 1337.79 1331.36 38.55 o 13 1 1 61.20 45.58 16.22 o -14 2 1 125.39 132.29 15.23 o -13 2 1 757.47 769.77 22.46 o -12 2 1 240.89 243.07 15.36 o -11 2 1 2459.34 2420.58 48.65 o -10 2 1 245.33 237.41 12.33 o -9 2 1 2907.80 2733.26 39.30 o -8 2 1 1491.75 1446.67 27.41 o -7 2 1 3587.46 3502.43 49.29 o -6 2 1 1439.79 1441.03 28.53 o -5 2 1 4523.53 4422.67 54.36 o -4 2 1 196.84 205.16 7.25 o -3 2 1 3894.59 3641.19 41.39 o -2 2 1 7264.34 7451.77 77.89 o -1 2 1 14954.30 14802.75 163.45 o 0 2 1 4396.76 4434.34 70.20 o 1 2 1 1604.77 1545.61 31.15 o 2 2 1 3619.29 3646.95 59.17 o 3 2 1 2396.01 2290.07 39.90 o 4 2 1 1462.66 1445.25 28.91 o 5 2 1 4885.42 4637.09 76.98 o 6 2 1 1268.12 1210.43 28.06 o 7 2 1 2979.23 2891.67 47.75 o 8 2 1 2011.80 1962.70 40.44 o 9 2 1 2181.45 2131.85 36.32 o 10 2 1 484.37 468.19 22.81 o 11 2 1 1011.08 943.30 31.02 o 12 2 1 423.51 412.31 28.11 o 13 2 1 1269.55 1251.77 37.83 o -14 3 1 533.58 528.26 22.25 o -13 3 1 99.98 117.74 15.98 o -12 3 1 374.48 356.89 19.35 o -11 3 1 223.92 221.60 16.32 o -10 3 1 165.30 155.08 14.47 o -9 3 1 364.96 356.26 12.51 o -8 3 1 830.55 787.00 20.81 o -7 3 1 26.79 29.48 7.49 o -6 3 1 775.63 758.66 15.91 o -5 3 1 187.58 187.13 7.07 o -4 3 1 918.58 900.17 13.96 o -3 3 1 158.22 172.47 5.49 o -2 3 1 689.80 681.86 13.38 o -1 3 1 44.81 53.94 4.79 o 0 3 1 2252.88 2318.78 35.21 o 1 3 1 10.76 13.83 5.61 o 2 3 1 4884.59 4967.42 79.54 o 3 3 1 4.71 9.60 6.84 o 4 3 1 1409.71 1319.08 35.69 o 5 3 1 749.07 696.35 20.52 o 6 3 1 1793.00 1716.78 35.55 o 7 3 1 142.08 138.41 12.31 o 8 3 1 1014.98 994.16 25.62 o 9 3 1 87.10 82.36 14.84 o 10 3 1 472.81 449.42 22.11 o 11 3 1 314.50 297.03 20.93 o 12 3 1 324.18 307.34 22.48 o 13 3 1 88.11 90.92 18.27 o -13 4 1 125.31 143.91 17.05 o -12 4 1 43.83 57.05 15.90 o -11 4 1 412.75 441.76 23.70 o -10 4 1 16.02 27.16 12.47 o -9 4 1 497.34 508.19 17.70 o -8 4 1 77.04 71.56 8.98 o -7 4 1 417.10 420.15 12.95 o -6 4 1 376.22 392.42 12.27 o -5 4 1 827.67 858.58 16.17 o -4 4 1 469.58 443.31 10.29 o -3 4 1 1201.88 1207.05 16.13 o -2 4 1 360.16 354.49 8.63 o -1 4 1 362.59 359.30 10.32 o 0 4 1 855.95 856.30 17.34 o 1 4 1 260.92 257.88 12.99 o 2 4 1 1004.24 1058.49 23.12 o 3 4 1 453.91 437.71 12.42 o 4 4 1 270.06 294.09 13.03 o 5 4 1 413.95 429.61 16.27 o 6 4 1 116.97 115.17 13.02 o 7 4 1 169.91 192.16 13.43 o 8 4 1 265.33 263.73 23.39 o 9 4 1 267.71 263.13 18.94 o 10 4 1 128.93 119.20 17.31 o 11 4 1 272.25 269.18 26.69 o 12 4 1 36.13 23.06 16.83 o -12 5 1 1822.69 1843.20 69.01 o -11 5 1 682.53 706.39 25.75 o -10 5 1 1956.98 1906.74 50.11 o -9 5 1 571.50 565.47 32.80 o -8 5 1 2968.30 2899.57 62.86 o -7 5 1 332.85 371.85 23.64 o -6 5 1 3417.48 3327.47 58.73 o -5 5 1 1509.05 1555.12 37.77 o -4 5 1 6177.62 6065.71 80.27 o -3 5 1 529.40 548.62 12.51 o -2 5 1 5290.37 5271.61 64.85 o -1 5 1 118.06 116.75 7.78 o 0 5 1 5484.17 5431.74 80.36 o 1 5 1 682.99 687.05 20.59 o 2 5 1 9041.74 8840.75 140.25 o 3 5 1 640.24 644.05 23.70 o 4 5 1 5679.95 5382.71 103.17 o 5 5 1 757.16 737.81 26.97 o 6 5 1 3769.28 3695.95 76.51 o 7 5 1 298.53 352.24 27.54 o 8 5 1 2767.91 2730.79 64.34 o 9 5 1 428.72 417.52 26.66 o 10 5 1 2261.94 2206.92 50.83 o 11 5 1 512.74 511.74 27.12 o -11 6 1 1254.64 1281.07 72.87 o -10 6 1 71.31 23.48 21.10 o -9 6 1 965.65 927.95 74.60 o -8 6 1 475.53 462.17 32.37 o -7 6 1 615.49 591.53 26.19 o -6 6 1 661.40 679.00 39.66 o -5 6 1 1289.34 1272.76 26.76 o -4 6 1 55.51 60.72 11.30 o -3 6 1 1813.26 1821.32 36.14 o -2 6 1 340.28 357.19 11.06 o -1 6 1 2886.07 2927.25 40.87 o 0 6 1 411.20 412.96 18.34 o 1 6 1 1124.15 1079.94 31.09 o 2 6 1 867.32 843.36 27.49 o 3 6 1 2197.51 2110.50 63.97 o 4 6 1 226.87 204.10 16.80 o 5 6 1 2714.65 2610.91 72.45 o 6 6 1 209.84 221.23 28.48 o 7 6 1 1049.74 1049.05 46.06 o 8 6 1 1168.52 1143.56 41.37 o 9 6 1 1056.95 1095.45 47.81 o 10 6 1 316.78 350.73 55.23 o -10 7 1 0.05 -14.77 26.44 o -9 7 1 18.66 -0.59 24.83 o -8 7 1 0.18 21.72 22.83 o -7 7 1 31.79 5.58 21.61 o -6 7 1 4.77 21.80 20.20 o -5 7 1 117.32 101.73 27.95 o -4 7 1 67.17 72.10 49.42 o -3 7 1 8.08 5.48 12.80 o -2 7 1 10.82 -3.14 12.96 o -1 7 1 5.80 -10.41 12.96 o 0 7 1 119.98 114.42 12.76 o 1 7 1 109.54 95.48 19.31 o 2 7 1 9.28 -0.33 17.66 o 3 7 1 26.93 34.26 24.50 o 4 7 1 31.34 40.89 19.54 o 5 7 1 5.51 35.41 21.47 o 6 7 1 65.86 61.78 23.84 o 7 7 1 13.46 4.26 24.59 o 8 7 1 26.09 41.17 26.46 o 9 7 1 0.74 6.04 22.89 o -8 8 1 295.40 270.33 31.62 o -7 8 1 638.20 573.38 36.20 o -6 8 1 102.02 100.66 41.98 o -5 8 1 500.58 467.25 31.22 o -4 8 1 117.91 95.52 23.10 o -3 8 1 562.03 533.45 34.66 o -2 8 1 369.67 377.96 27.61 o -1 8 1 1180.82 1158.09 37.97 o 0 8 1 237.48 249.63 17.64 o 1 8 1 1205.01 1214.37 37.11 o 2 8 1 129.33 94.93 22.47 o 3 8 1 807.82 770.23 53.61 o 4 8 1 347.57 346.37 29.73 o 5 8 1 1024.36 1011.82 47.91 o 6 8 1 500.11 551.11 36.80 o 7 8 1 1026.56 971.56 49.06 o -5 9 1 406.11 379.99 32.57 o -4 9 1 1890.59 1779.72 61.37 o -3 9 1 606.05 562.59 35.19 o -2 9 1 1528.98 1515.59 46.00 o -1 9 1 412.73 405.04 25.95 o 0 9 1 2049.59 1978.87 52.72 o 1 9 1 250.16 232.59 23.26 o 2 9 1 2375.36 2317.01 102.19 o 3 9 1 234.48 185.53 41.25 o 4 9 1 1050.58 1038.58 49.95 o -15 0 2 968.50 1074.86 43.62 o -14 0 2 847.01 849.00 37.72 o -13 0 2 900.88 909.12 42.91 o -12 0 2 2458.49 2490.81 69.24 o -11 0 2 1613.80 1607.63 43.38 o -10 0 2 3055.30 2991.59 56.08 o -9 0 2 7582.52 7580.27 173.06 o -8 0 2 4408.53 4421.86 79.97 o -7 0 2 8019.65 8258.46 133.85 o -6 0 2 4205.37 4222.17 70.33 o -5 0 2 863.35 793.52 18.86 o -4 0 2 1008.51 940.94 18.37 o -3 0 2 12553.86 12192.21 364.04 o -2 0 2 13843.80 13526.64 300.42 o -1 0 2 10663.05 10559.24 234.79 o 0 0 2 5394.38 6264.22 110.42 o 1 0 2 1937.72 1877.24 36.40 o 2 0 2 1625.38 1583.01 39.80 o 3 0 2 980.97 947.63 24.40 o 4 0 2 3957.21 3854.42 124.59 o 5 0 2 1518.12 1379.52 43.83 o 6 0 2 4380.76 3787.04 75.67 o 7 0 2 3025.37 2857.37 61.20 o 8 0 2 3658.07 3421.99 72.05 o 9 0 2 966.19 954.02 40.42 o 10 0 2 846.26 830.15 32.25 o 11 0 2 1028.58 978.51 35.86 o 12 0 2 626.58 612.91 46.20 o 13 0 2 1132.31 1135.47 42.59 o -15 1 2 352.26 399.99 22.10 o -14 1 2 458.62 504.94 21.25 o -13 1 2 176.72 177.35 18.99 o -12 1 2 155.45 158.02 12.43 o -11 1 2 80.55 95.41 9.10 o -10 1 2 1190.19 1216.30 33.94 o -9 1 2 1583.99 1606.43 24.91 o -8 1 2 2649.37 2671.68 34.76 o -7 1 2 1151.46 1150.71 18.11 o -6 1 2 3165.44 3119.05 37.29 o -5 1 2 9.22 14.75 3.63 o -4 1 2 1068.63 956.49 12.45 o -3 1 2 15.22 34.58 3.34 o -2 1 2 1725.86 1873.11 32.10 o -1 1 2 4017.01 4401.54 70.76 o 0 1 2 8976.03 9487.22 143.21 o 1 1 2 5040.31 4991.34 74.26 o 2 1 2 2262.65 2212.51 33.86 o 3 1 2 435.11 468.10 13.84 o 4 1 2 2371.52 2316.33 33.92 o 5 1 2 324.77 317.48 11.23 o 6 1 2 1388.95 1350.25 25.21 o 7 1 2 2174.06 2040.88 33.89 o 8 1 2 1037.97 973.58 32.25 o 9 1 2 464.54 453.52 19.01 o 10 1 2 1343.49 1329.30 28.83 o 11 1 2 40.09 40.69 14.49 o 12 1 2 489.55 473.65 22.03 o 13 1 2 88.24 106.13 17.82 o -15 2 2 0.96 4.86 16.29 o -14 2 2 111.87 122.54 17.38 o -13 2 2 289.22 284.61 15.56 o -12 2 2 358.62 385.62 14.07 o -11 2 2 428.00 410.62 13.57 o -10 2 2 183.92 192.28 10.94 o -9 2 2 57.43 58.31 7.40 o -8 2 2 1.17 0.71 6.33 o -7 2 2 239.82 247.90 7.99 o -6 2 2 284.11 303.20 7.34 o -5 2 2 1929.34 1963.50 21.68 o -4 2 2 874.10 949.45 12.41 o -3 2 2 1087.88 1114.58 13.06 o -2 2 2 248.51 267.95 7.48 o -1 2 2 119.07 162.64 8.10 o 0 2 2 1275.68 1492.85 46.68 o 1 2 2 70.82 92.67 6.30 o 2 2 2 585.04 620.83 14.00 o 3 2 2 14.71 13.58 7.61 o 4 2 2 1781.52 1757.75 34.20 o 5 2 2 3.07 -16.96 9.32 o 6 2 2 15.77 15.51 20.10 o 7 2 2 16.27 15.04 11.98 o 8 2 2 2.51 -24.86 12.43 o 9 2 2 32.49 35.55 15.63 o 10 2 2 401.25 416.76 21.38 o 11 2 2 20.42 5.21 16.39 o 12 2 2 253.60 268.91 22.01 o -14 3 2 881.35 908.56 27.38 o -13 3 2 618.63 669.92 26.44 o -12 3 2 2031.29 1958.56 33.86 o -11 3 2 491.11 502.51 21.12 o -10 3 2 1756.15 1748.67 35.63 o -9 3 2 810.76 845.93 17.86 o -8 3 2 928.97 946.47 17.98 o -7 3 2 566.69 595.48 13.72 o -6 3 2 6359.88 6493.65 69.81 o -5 3 2 2241.51 2276.13 26.59 o -4 3 2 8401.45 8685.41 91.46 o -3 3 2 1167.31 1147.82 14.95 o -2 3 2 2703.06 2824.39 33.13 o -1 3 2 20.68 17.72 4.94 o 0 3 2 4263.77 4488.34 71.96 o 1 3 2 1685.64 1653.62 30.43 o 2 3 2 5299.12 5352.70 99.46 o 3 3 2 2201.60 2151.74 50.85 o 4 3 2 5057.57 4992.64 74.24 o 5 3 2 1275.53 1229.78 25.79 o 6 3 2 2163.19 2037.30 37.03 o 7 3 2 441.63 452.54 16.84 o 8 3 2 1842.35 1765.51 39.72 o 9 3 2 654.33 644.79 24.34 o 10 3 2 2051.97 1972.84 45.78 o 11 3 2 1116.91 1106.39 35.49 o 12 3 2 791.76 796.59 31.86 o -14 4 2 302.59 347.25 20.10 o -13 4 2 1279.89 1276.53 38.85 o -12 4 2 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