#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102805.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_2102805_Fobs loop_ _publ_author_name 'Schwendtner, Karolina' 'Kolitsch, Uwe' _publ_section_title ; Octahedral As in M^+^ arsenates -- architecture and seven new members ; _journal_coeditor_code SN5044 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 205 _journal_page_last 215 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 110.716 _cell_angle_beta 106.474 _cell_angle_gamma 105.430 _cell_length_a 7.1620 _cell_length_b 7.6780 _cell_length_c 7.8800 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.6614 _[local]_cod_data_source_file sn5044aghassup8.hkl _[local]_cod_data_source_block aghas #BEGIN Tags that were not found in dictionaries: _shelx_title ' AgH2As3O9 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.47 _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 40.22 39.89 1.86 o 2 0 0 15088.42 9611.74 160.91 o 3 0 0 223.13 235.98 4.94 o 4 0 0 4975.45 4933.52 69.52 o 5 0 0 859.14 829.36 27.38 o 6 0 0 2975.03 2888.16 51.41 o 7 0 0 428.39 394.69 34.53 o 8 0 0 157.14 154.80 10.26 o 9 0 0 2708.49 2786.94 78.36 o -9 1 0 3527.83 3513.06 113.21 o -8 1 0 833.51 821.80 26.30 o -7 1 0 1758.55 1614.77 81.14 o -6 1 0 1436.17 1312.00 24.56 o -5 1 0 1710.18 1588.15 24.84 o -4 1 0 427.47 428.17 10.32 o -3 1 0 11399.91 12561.88 328.03 o -2 1 0 2965.63 3129.71 46.68 o -1 1 0 4479.55 3400.48 58.21 o 1 1 0 1840.34 1766.81 18.42 o 2 1 0 801.74 851.00 16.60 o 3 1 0 2560.38 2493.03 35.94 o 4 1 0 7233.27 7032.82 74.61 o 5 1 0 74.07 77.24 4.02 o 6 1 0 2567.73 2526.12 45.90 o 7 1 0 1272.98 1237.72 31.84 o 8 1 0 348.62 347.59 15.35 o 9 1 0 608.48 589.01 73.80 o -10 2 0 301.02 210.88 28.51 o -9 2 0 10.81 27.43 16.38 o -8 2 0 347.42 326.73 14.47 o -7 2 0 224.04 221.38 8.77 o -6 2 0 166.63 155.83 7.91 o -5 2 0 4429.61 4464.83 68.25 o -4 2 0 9.72 18.23 2.62 o -3 2 0 153.23 131.15 4.16 o -2 2 0 967.45 835.13 11.15 o -1 2 0 27169.26 30356.67 909.05 o 0 2 0 2769.64 2687.09 31.50 o 1 2 0 26663.30 29213.16 811.35 o 2 2 0 855.53 883.70 19.05 o 3 2 0 2230.65 2218.29 37.57 o 4 2 0 1824.70 1871.83 24.78 o 5 2 0 2598.61 2749.41 43.38 o 6 2 0 21.80 15.45 4.81 o 7 2 0 908.15 974.30 26.03 o 8 2 0 1576.06 1621.42 86.79 o -10 3 0 1296.37 1265.88 113.46 o -9 3 0 1336.44 1244.16 60.79 o -8 3 0 7418.84 7202.46 174.71 o -7 3 0 2842.69 2642.03 125.84 o -6 3 0 955.98 937.81 58.57 o -5 3 0 623.23 639.00 17.87 o -4 3 0 5116.25 4768.90 95.17 o -3 3 0 4438.05 4352.38 47.85 o -2 3 0 4332.27 3877.41 88.43 o -1 3 0 378.97 351.33 4.37 o 0 3 0 11872.38 12644.23 328.02 o 1 3 0 12317.70 13416.01 229.18 o 2 3 0 3901.17 3996.49 77.80 o 3 3 0 210.90 237.56 5.03 o 4 3 0 137.17 145.17 6.19 o 5 3 0 2844.87 3007.45 60.89 o 6 3 0 553.11 543.67 16.47 o 7 3 0 1422.67 1487.37 54.91 o -10 4 0 1072.35 1016.17 60.26 o -9 4 0 124.40 148.42 23.83 o -8 4 0 660.46 652.78 29.34 o -7 4 0 106.99 115.79 11.06 o -6 4 0 40.44 30.62 7.11 o -5 4 0 156.98 151.48 6.53 o -4 4 0 3925.29 3938.56 42.46 o -3 4 0 2952.42 2855.06 64.21 o -2 4 0 37.23 25.36 1.75 o -1 4 0 9547.71 9875.83 194.52 o 0 4 0 5398.49 5405.89 153.49 o 1 4 0 672.99 693.81 12.18 o 2 4 0 2687.90 2715.99 69.98 o 3 4 0 2.15 4.63 1.75 o 4 4 0 29.12 27.91 5.25 o 5 4 0 407.05 429.64 29.22 o 6 4 0 555.44 537.66 39.54 o 7 4 0 15.26 25.95 17.30 o -10 5 0 15.21 28.19 20.52 o -9 5 0 2252.49 2401.19 93.58 o -8 5 0 1333.66 1348.41 46.04 o -7 5 0 7263.68 7466.78 395.18 o -6 5 0 792.01 786.96 17.18 o -5 5 0 449.96 443.34 11.54 o -4 5 0 1196.94 1225.54 16.93 o -3 5 0 6338.64 6751.94 70.71 o -2 5 0 1495.75 1520.50 19.22 o -1 5 0 10097.60 11175.93 383.54 o 0 5 0 3831.91 3678.11 54.14 o 1 5 0 2228.22 2212.16 45.09 o 2 5 0 5007.22 5035.08 192.72 o 3 5 0 919.03 860.78 26.33 o 4 5 0 234.06 252.98 17.98 o 5 5 0 216.22 216.82 14.42 o 6 5 0 1607.82 1518.33 70.71 o -10 6 0 1019.22 1070.06 98.01 o -9 6 0 25.48 29.53 35.22 o -8 6 0 1798.02 2148.88 79.80 o -7 6 0 758.52 779.85 19.69 o -6 6 0 1715.32 1835.37 34.95 o -5 6 0 159.43 169.48 9.29 o -4 6 0 1560.88 1660.81 24.64 o -3 6 0 3748.57 3810.43 47.49 o -2 6 0 9016.10 9598.32 113.22 o -1 6 0 2217.97 2142.58 37.67 o 0 6 0 4831.93 4822.46 87.34 o 1 6 0 79.05 63.80 12.68 o 2 6 0 4.30 12.36 8.65 o 3 6 0 316.97 302.50 15.21 o 4 6 0 95.68 83.87 10.27 o 5 6 0 3.08 -15.44 15.44 o -9 7 0 417.08 449.49 45.05 o -8 7 0 1857.06 1936.44 74.90 o -7 7 0 119.76 112.96 8.97 o -6 7 0 1932.95 2073.36 41.17 o -5 7 0 146.50 143.43 6.84 o -4 7 0 5.23 3.09 3.49 o -3 7 0 436.94 463.43 10.25 o -2 7 0 1307.55 1323.78 26.56 o -1 7 0 11.01 17.81 5.80 o 0 7 0 661.89 664.17 24.99 o 1 7 0 3633.98 3537.92 84.31 o 2 7 0 359.96 308.16 21.12 o 3 7 0 3543.21 3446.30 88.56 o 4 7 0 108.76 79.81 21.03 o -9 8 0 712.72 765.05 30.89 o -8 8 0 148.18 149.12 13.62 o -7 8 0 1748.05 1860.03 63.70 o -6 8 0 2471.64 2556.73 120.57 o -5 8 0 526.21 534.21 16.54 o -4 8 0 18.97 21.80 4.63 o -3 8 0 1409.05 1441.30 31.50 o -2 8 0 2873.56 2952.35 64.90 o -1 8 0 5518.64 6011.95 139.83 o 0 8 0 3168.66 3172.42 80.30 o 1 8 0 440.47 420.33 24.87 o 2 8 0 36.41 48.21 15.45 o -8 9 0 602.29 611.31 23.48 o -7 9 0 339.18 329.04 34.76 o -6 9 0 136.43 118.23 16.09 o -5 9 0 8.05 12.97 14.83 o -4 9 0 482.03 502.17 22.40 o -3 9 0 19.92 18.83 9.58 o -2 9 0 21.22 26.24 7.84 o -1 9 0 317.13 290.45 22.34 o 0 9 0 86.08 93.39 16.70 o 1 9 0 121.87 162.74 32.18 o -7 10 0 876.61 920.13 79.39 o -6 10 0 549.55 585.10 36.10 o -5 10 0 1386.84 1322.39 62.34 o -4 10 0 204.76 222.41 34.07 o -3 10 0 275.19 236.89 35.97 o -2 10 0 1089.69 1128.10 58.32 o -1 10 0 1685.90 1632.07 78.35 o 3 -11 1 160.63 94.10 29.10 o 4 -11 1 826.38 814.53 46.85 o 5 -11 1 278.81 223.22 22.94 o 0 -10 1 64.14 49.46 17.31 o 1 -10 1 439.09 417.68 31.70 o 2 -10 1 3696.74 4073.07 121.15 o 3 -10 1 1550.66 1679.01 71.35 o 4 -10 1 1404.05 1409.05 64.91 o 5 -10 1 223.26 213.80 19.21 o 6 -10 1 207.64 201.97 19.83 o 7 -10 1 81.31 66.79 25.36 o -2 -9 1 48.33 24.73 17.93 o -1 -9 1 887.63 791.91 42.54 o 0 -9 1 4.40 0.62 16.06 o 1 -9 1 58.61 44.90 10.55 o 2 -9 1 162.81 145.44 22.91 o 3 -9 1 7.31 9.61 6.76 o 4 -9 1 557.71 591.89 31.15 o 5 -9 1 1882.18 1903.32 42.85 o 6 -9 1 16.95 21.38 6.95 o 7 -9 1 1942.78 2104.38 86.33 o 8 -9 1 852.97 902.08 40.10 o -3 -8 1 919.48 811.50 59.44 o -2 -8 1 1610.60 1501.02 58.80 o -1 -8 1 1527.43 1507.23 42.36 o 0 -8 1 369.81 367.96 14.14 o 1 -8 1 618.67 590.00 18.52 o 2 -8 1 3418.77 3490.09 69.26 o 3 -8 1 4651.17 4816.85 94.03 o 4 -8 1 4555.29 4799.19 87.31 o 5 -8 1 652.20 659.23 37.46 o 6 -8 1 1223.55 1304.95 29.88 o 7 -8 1 2081.49 2348.83 52.23 o 8 -8 1 130.93 113.02 14.88 o 9 -8 1 617.23 652.54 43.35 o -5 -7 1 17.22 30.28 17.30 o -4 -7 1 1364.68 1354.30 50.27 o -3 -7 1 78.21 73.58 9.66 o -2 -7 1 548.97 498.66 20.04 o -1 -7 1 360.73 364.37 35.43 o 0 -7 1 2093.77 2033.00 162.47 o 1 -7 1 202.91 195.49 17.05 o 2 -7 1 240.15 231.36 5.82 o 3 -7 1 6611.82 7146.58 89.14 o 4 -7 1 157.31 158.88 6.53 o 5 -7 1 2033.46 2067.48 42.08 o 6 -7 1 338.13 368.68 12.83 o 7 -7 1 387.86 428.88 14.70 o 8 -7 1 274.33 260.76 19.25 o 9 -7 1 758.32 818.12 52.44 o -6 -6 1 4.43 8.03 13.59 o -5 -6 1 18.35 30.05 17.92 o -4 -6 1 3.29 17.48 8.07 o -3 -6 1 2276.40 2250.98 57.95 o -2 -6 1 2381.95 2413.70 70.18 o -1 -6 1 852.16 885.87 22.29 o 0 -6 1 2461.24 2437.65 42.83 o 1 -6 1 4881.18 4851.44 74.92 o 2 -6 1 1152.03 1114.16 16.05 o 3 -6 1 4216.49 4568.61 54.59 o 4 -6 1 4902.51 5037.47 100.70 o 5 -6 1 1670.68 1682.56 26.94 o 6 -6 1 418.77 449.38 13.69 o 7 -6 1 1308.64 1338.61 70.67 o 8 -6 1 2549.93 2811.91 194.66 o 9 -6 1 162.40 186.90 69.66 o -6 -5 1 464.46 451.66 30.47 o -5 -5 1 8610.59 9307.78 201.16 o -4 -5 1 575.91 558.85 18.09 o -3 -5 1 2217.50 2270.82 44.32 o -2 -5 1 201.98 214.93 9.97 o -1 -5 1 3006.18 2980.94 48.89 o 0 -5 1 629.81 641.57 13.18 o 1 -5 1 2638.64 2616.77 63.64 o 2 -5 1 5136.01 5258.40 63.43 o 3 -5 1 1259.33 1315.10 21.03 o 4 -5 1 19352.10 21223.63 221.89 o 5 -5 1 29.31 34.03 4.37 o 6 -5 1 3570.58 3476.85 79.22 o 7 -5 1 31.92 38.80 7.42 o 8 -5 1 2669.70 2629.12 94.99 o 9 -5 1 9.38 1.88 16.34 o 10 -5 1 1492.72 1734.55 96.45 o -7 -4 1 16.14 29.04 11.74 o -6 -4 1 809.16 799.62 21.48 o -5 -4 1 2458.35 2562.31 51.64 o -4 -4 1 1224.70 1260.79 21.05 o -3 -4 1 1393.33 1387.38 33.06 o -2 -4 1 1438.52 1492.54 31.31 o -1 -4 1 4265.78 4347.07 61.20 o 0 -4 1 276.15 263.96 4.67 o 1 -4 1 10277.13 10512.61 88.34 o 2 -4 1 8021.38 8019.26 149.96 o 3 -4 1 620.30 655.15 9.12 o 4 -4 1 1966.08 1934.49 67.40 o 5 -4 1 382.39 344.52 12.14 o 6 -4 1 78.65 61.76 7.75 o 7 -4 1 315.97 303.61 22.40 o 8 -4 1 484.84 465.30 40.77 o 9 -4 1 518.38 493.19 37.82 o 10 -4 1 13.90 13.58 22.03 o -8 -3 1 315.85 355.93 21.81 o -7 -3 1 980.19 1032.00 37.60 o -6 -3 1 2155.53 2364.53 60.40 o -5 -3 1 531.30 554.37 20.27 o -4 -3 1 7066.97 7803.08 85.50 o -3 -3 1 1491.12 1548.09 41.29 o -2 -3 1 759.77 787.41 12.95 o -1 -3 1 8280.70 9272.06 148.33 o 0 -3 1 715.28 643.72 7.33 o 1 -3 1 1399.46 1427.65 13.61 o 2 -3 1 2149.84 2106.80 38.77 o 3 -3 1 17191.42 16403.89 790.44 o 4 -3 1 623.33 606.35 28.27 o 5 -3 1 18711.37 16237.89 686.73 o 6 -3 1 178.92 181.93 16.20 o 7 -3 1 758.41 716.59 25.11 o 8 -3 1 40.05 28.07 14.69 o 9 -3 1 1856.32 1805.29 88.02 o -8 -2 1 540.66 544.38 26.77 o -7 -2 1 673.03 682.38 33.40 o -6 -2 1 1692.13 1728.02 42.58 o -5 -2 1 1610.76 1639.20 23.88 o -4 -2 1 24564.80 26635.53 271.40 o -3 -2 1 3196.99 3160.20 36.69 o -2 -2 1 3930.60 4041.54 42.56 o -1 -2 1 3.86 8.97 0.87 o 0 -2 1 23036.96 23728.06 313.20 o 1 -2 1 4023.22 3738.14 66.08 o 2 -2 1 23749.60 16321.79 218.41 o 3 -2 1 262.33 309.86 6.17 o 4 -2 1 1396.53 1210.00 21.07 o 5 -2 1 1206.73 1142.75 22.10 o 6 -2 1 599.97 544.30 18.44 o 7 -2 1 407.14 387.01 17.84 o 8 -2 1 101.54 67.65 15.73 o 9 -2 1 520.81 399.84 35.26 o -9 -1 1 566.76 593.03 22.13 o -8 -1 1 1003.54 1038.91 29.78 o -7 -1 1 693.01 740.82 46.86 o -6 -1 1 3120.78 3149.81 48.32 o -5 -1 1 1102.96 1111.05 15.76 o -4 -1 1 801.04 799.35 11.57 o -3 -1 1 1453.94 1354.46 16.61 o -2 -1 1 18.16 23.51 1.31 o -1 -1 1 37.11 47.99 3.72 o 0 -1 1 4145.05 4068.62 54.00 o 1 -1 1 129.54 154.10 4.85 o 2 -1 1 742.19 773.92 10.88 o 3 -1 1 1450.96 1340.40 23.03 o 4 -1 1 9775.76 10491.75 464.57 o 5 -1 1 2096.56 2036.54 78.45 o 6 -1 1 6291.18 4699.59 160.78 o 7 -1 1 200.84 210.88 14.23 o 8 -1 1 7.44 28.18 10.32 o 9 -1 1 7.99 5.95 11.28 o -9 0 1 246.75 228.57 12.94 o -8 0 1 665.37 644.41 18.59 o -7 0 1 16.26 17.89 4.33 o -6 0 1 1607.80 1458.20 27.21 o -5 0 1 11336.71 10726.62 137.84 o -4 0 1 1103.89 1020.22 14.70 o -3 0 1 20053.71 16994.05 250.16 o -2 0 1 1367.97 1272.94 15.26 o -1 0 1 596.13 545.19 10.15 o 0 0 1 1041.56 988.96 13.85 o 1 0 1 35098.86 25960.63 475.39 o 2 0 1 24.12 35.07 2.16 o 3 0 1 15670.70 16214.95 232.84 o 4 0 1 1774.55 1720.22 35.44 o 5 0 1 1224.00 1151.23 22.21 o 6 0 1 5030.13 4354.50 120.31 o 7 0 1 47.38 41.86 9.89 o 8 0 1 174.34 153.05 19.82 o 9 0 1 44.45 36.16 20.54 o -10 1 1 112.64 103.71 13.48 o -9 1 1 805.76 759.82 26.96 o -8 1 1 2668.71 2417.48 63.59 o -7 1 1 4829.61 4441.83 142.95 o -6 1 1 2981.01 2776.65 192.93 o -5 1 1 4297.92 4203.61 81.70 o -4 1 1 1763.90 1498.49 30.59 o -3 1 1 105.01 94.38 6.20 o -2 1 1 100.99 100.66 2.64 o -1 1 1 426.87 416.36 6.37 o 0 1 1 1002.89 985.25 12.50 o 1 1 1 2790.87 2533.86 68.80 o 2 1 1 4913.36 4846.56 56.46 o 3 1 1 2000.34 2012.89 25.76 o 4 1 1 3047.31 2998.05 38.86 o 5 1 1 2133.70 2014.65 34.58 o 6 1 1 344.45 342.81 11.64 o 7 1 1 1154.17 1149.43 38.06 o 8 1 1 37.14 26.34 10.57 o -10 2 1 258.91 169.79 25.38 o -9 2 1 37.06 47.32 9.80 o -8 2 1 181.55 205.79 10.95 o -7 2 1 23.95 23.84 5.26 o -6 2 1 363.88 336.50 10.17 o -5 2 1 38.20 44.94 3.70 o -4 2 1 16598.01 17281.65 211.77 o -3 2 1 144.53 140.52 6.83 o -2 2 1 12418.51 12516.66 115.89 o -1 2 1 3862.57 3854.71 50.80 o 0 2 1 1903.47 1866.23 76.38 o 1 2 1 2469.62 2723.12 29.80 o 2 2 1 11877.71 13416.06 260.91 o 3 2 1 75.39 81.28 2.82 o 4 2 1 5204.88 5397.16 70.34 o 5 2 1 2302.11 2373.04 42.90 o 6 2 1 8.41 12.34 6.32 o 7 2 1 2703.63 2917.44 80.86 o 8 2 1 150.41 139.27 23.52 o -10 3 1 213.44 235.66 29.79 o -9 3 1 0.78 26.25 20.97 o -8 3 1 1128.09 1146.07 98.46 o -7 3 1 5776.89 5336.31 145.97 o -6 3 1 7848.45 7316.64 126.68 o -5 3 1 17214.00 17866.04 277.17 o -4 3 1 2.18 7.33 2.06 o -3 3 1 4521.21 4461.33 50.44 o -2 3 1 2641.00 2478.51 29.30 o -1 3 1 74.40 77.65 2.17 o 0 3 1 64.33 82.54 3.71 o 1 3 1 3538.37 3601.18 59.81 o 2 3 1 6799.11 7345.45 78.50 o 3 3 1 6975.61 7414.58 97.21 o 4 3 1 2298.52 2400.03 35.69 o 5 3 1 2503.60 2749.89 73.56 o 6 3 1 6.61 12.40 18.23 o 7 3 1 128.19 86.02 16.09 o -10 4 1 42.06 71.68 21.40 o -9 4 1 522.27 532.00 48.56 o -8 4 1 300.63 324.30 17.45 o -7 4 1 538.90 535.31 14.64 o -6 4 1 4571.50 4604.62 141.23 o -5 4 1 18.72 18.35 3.41 o -4 4 1 5123.92 5229.88 58.27 o -3 4 1 6022.67 6135.88 91.24 o -2 4 1 1393.66 1484.19 15.35 o -1 4 1 5007.83 4905.07 135.08 o 0 4 1 3199.02 3368.35 168.59 o 1 4 1 398.00 387.64 10.33 o 2 4 1 21.04 37.51 5.87 o 3 4 1 522.98 511.45 11.19 o 4 4 1 138.34 137.66 7.74 o 5 4 1 6.86 5.56 8.65 o 6 4 1 1684.73 1815.67 78.39 o -10 5 1 799.06 914.95 52.99 o -9 5 1 215.29 194.53 21.22 o -8 5 1 679.77 682.13 36.22 o -7 5 1 1246.54 1270.65 53.33 o -6 5 1 7822.45 8299.83 144.91 o -5 5 1 2393.96 2465.04 43.73 o -4 5 1 4626.58 4676.77 55.59 o -3 5 1 2153.09 2144.70 24.26 o -2 5 1 882.23 897.66 11.81 o -1 5 1 8818.55 9199.58 522.52 o 0 5 1 3.39 16.06 6.80 o 1 5 1 991.73 926.52 56.36 o 2 5 1 1605.15 1523.64 44.25 o 3 5 1 6880.74 7147.05 153.94 o 4 5 1 4177.69 4313.91 126.57 o 5 5 1 1576.86 1639.10 93.45 o -10 6 1 1476.87 1629.42 80.62 o -9 6 1 5.08 16.50 10.65 o 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