#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/25/2212577.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_2212577_Fobs loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; Redetermination of Ag~2~[TeO~2~(OH)~4~]: a revised hydrogen-bonding scheme ; _journal_coeditor_code HB2295 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i77 _journal_page_last i79 _journal_volume 63 _journal_year 2007 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.5845 _cell_length_b 6.4186 _cell_length_c 8.8790 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.6208 _[local]_cod_data_source_file hb2295Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in Fdd2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 835.78 _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' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' 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 -14 13864.61 14206.77 300.91 o 6 0 -14 7077.17 7088.85 325.25 o 0 2 -14 8883.47 9035.86 299.75 o 1 1 -13 7318.91 7348.47 140.22 o 3 1 -13 6942.83 7292.63 142.54 o 5 1 -13 6057.24 6303.87 155.92 o 7 1 -13 9518.60 9647.23 161.13 o 9 1 -13 3008.62 3211.36 116.56 o 11 1 -13 4215.62 4114.16 233.77 o 1 3 -13 2111.80 2266.25 105.53 o 3 3 -13 5704.93 5689.27 136.58 o 5 3 -13 5950.86 6185.09 148.93 o 7 3 -13 7177.22 7380.82 226.34 o 0 0 -12 29889.60 30911.46 926.52 o 4 0 -12 12266.40 12115.95 257.63 o 8 0 -12 10262.35 10302.57 431.72 o 12 0 -12 19417.51 20315.71 453.25 o 16 0 -12 6746.23 6643.91 262.55 o 2 2 -12 17009.96 17195.47 253.19 o 4 2 -12 330.54 430.58 147.80 o 6 2 -12 13057.45 13064.87 190.89 o 8 2 -12 472.11 538.26 86.74 o 10 2 -12 13779.70 14154.28 253.06 o 12 2 -12 4.96 -44.35 215.66 o 14 2 -12 12213.61 12121.61 368.73 o 0 4 -12 14850.65 14699.42 326.23 o 2 4 -12 620.92 722.85 137.73 o 4 4 -12 10421.00 9919.13 713.86 o 6 4 -12 21.17 121.44 84.73 o 8 4 -12 11932.44 11330.30 752.56 o 10 4 -12 849.20 1059.15 152.74 o 1 1 -11 6345.08 6052.74 113.30 o 3 1 -11 12125.49 12278.30 228.30 o 5 1 -11 10734.93 10950.72 216.55 o 7 1 -11 16156.47 15441.35 299.52 o 9 1 -11 10034.11 9955.81 252.84 o 11 1 -11 5481.07 5599.21 171.60 o 13 1 -11 6693.74 6592.86 137.05 o 15 1 -11 6850.34 6993.39 218.64 o 17 1 -11 8153.48 8249.36 177.02 o 1 3 -11 10184.49 9957.60 150.08 o 3 3 -11 7001.19 7052.65 212.90 o 5 3 -11 16340.23 16317.98 253.78 o 7 3 -11 14243.64 14366.88 430.96 o 9 3 -11 4612.03 4365.26 122.30 o 11 3 -11 4200.36 4168.72 117.99 o 13 3 -11 3387.63 3320.57 117.16 o 15 3 -11 3246.39 3554.78 118.18 o 17 3 -11 9570.97 9384.88 446.03 o 1 5 -11 3364.15 3505.44 113.07 o 3 5 -11 9982.78 9103.66 1046.47 o 5 5 -11 6919.04 6160.33 736.26 o 7 5 -11 6897.02 6395.14 871.28 o 9 5 -11 12293.18 10729.07 1664.12 o 11 5 -11 4698.02 4365.54 631.35 o 2 0 -10 31159.03 31730.15 1228.85 o 6 0 -10 12047.20 12161.03 938.02 o 10 0 -10 40328.28 41429.54 697.23 o 14 0 -10 34533.96 34462.09 891.96 o 18 0 -10 4740.63 4629.68 174.83 o 0 2 -10 53465.77 55363.13 767.04 o 2 2 -10 2332.23 2390.87 83.28 o 4 2 -10 20851.02 20651.63 516.29 o 6 2 -10 1089.35 1112.89 75.47 o 8 2 -10 13582.62 13490.19 290.01 o 10 2 -10 777.65 813.51 76.51 o 12 2 -10 26936.21 26882.63 371.66 o 14 2 -10 461.83 285.49 143.34 o 16 2 -10 10087.45 9922.58 160.90 o 18 2 -10 548.95 476.97 113.61 o 20 2 -10 10863.88 10960.86 258.99 o 2 4 -10 27389.21 27214.09 401.41 o 4 4 -10 3066.15 2737.19 338.68 o 6 4 -10 13364.16 11531.16 1504.46 o 8 4 -10 2059.09 1893.96 208.96 o 10 4 -10 16778.13 13802.46 2051.49 o 12 4 -10 171.52 79.85 120.49 o 14 4 -10 17214.30 15245.93 1124.71 o 16 4 -10 1916.98 2075.84 124.40 o 18 4 -10 8174.36 8816.78 379.54 o 0 6 -10 17550.73 17101.27 567.23 o 2 6 -10 3881.55 3862.92 217.13 o 4 6 -10 8942.85 8758.92 1381.37 o 6 6 -10 159.65 205.53 107.57 o 8 6 -10 14037.53 13355.44 2134.72 o 10 6 -10 2847.41 2907.87 437.90 o 12 6 -10 22488.78 17683.13 3473.23 o 1 1 -9 8711.80 8585.18 128.14 o 3 1 -9 8794.64 8832.61 131.76 o 5 1 -9 38295.23 37464.58 474.75 o 7 1 -9 29777.87 29363.16 374.53 o 9 1 -9 14399.27 14099.90 267.78 o 11 1 -9 9368.01 9220.33 277.17 o 13 1 -9 8373.56 8433.00 181.29 o 15 1 -9 7573.62 7693.09 165.71 o 17 1 -9 13571.08 13321.63 259.52 o 19 1 -9 16523.53 16824.07 733.06 o 21 1 -9 5057.71 5075.42 141.14 o 23 1 -9 3528.14 3333.95 133.27 o 1 3 -9 5857.90 5858.58 100.50 o 3 3 -9 24385.66 22265.59 2146.56 o 5 3 -9 26657.15 23854.76 2478.42 o 7 3 -9 26675.29 22395.41 2710.46 o 9 3 -9 14795.04 12866.12 1275.23 o 11 3 -9 774.92 875.85 77.11 o 13 3 -9 1844.69 1767.16 89.09 o 15 3 -9 10218.00 9909.71 169.75 o 17 3 -9 11272.73 11166.49 225.69 o 19 3 -9 15420.04 15236.97 605.32 o 21 3 -9 9468.58 9293.19 204.83 o 1 5 -9 13473.87 13513.58 194.18 o 3 5 -9 7285.17 7086.46 1111.74 o 5 5 -9 16428.61 14707.50 2908.61 o 7 5 -9 17947.09 16051.75 3061.35 o 9 5 -9 6149.87 5762.44 875.17 o 11 5 -9 14214.99 12484.45 2258.20 o 13 5 -9 9201.98 8219.30 1024.82 o 15 5 -9 2663.82 2420.72 199.74 o 17 5 -9 11698.36 10511.76 641.11 o 1 7 -9 2233.02 2405.17 109.99 o 3 7 -9 17090.51 15936.34 2800.14 o 5 7 -9 4112.62 4184.69 817.09 o 7 7 -9 9185.25 8809.14 1474.28 o 9 7 -9 15458.15 14994.20 2354.44 o 11 7 -9 2784.49 2712.85 574.09 o 0 0 -8 161217.30 165170.33 1661.33 o 4 0 -8 19236.55 19501.60 382.00 o 8 0 -8 12486.81 12809.53 262.81 o 12 0 -8 81782.68 85105.52 942.42 o 16 0 -8 10835.29 10561.82 225.13 o 20 0 -8 8964.58 9593.20 242.10 o 24 0 -8 30766.27 29976.77 2251.74 o 2 2 -8 57987.96 58775.44 646.65 o 4 2 -8 3438.85 3513.68 74.19 o 6 2 -8 20444.75 19526.14 534.72 o 8 2 -8 3556.83 3403.05 83.14 o 10 2 -8 43018.08 42632.19 462.75 o 12 2 -8 125.72 534.96 275.10 o 14 2 -8 47174.34 46648.85 739.39 o 16 2 -8 2395.95 2478.19 125.04 o 18 2 -8 8407.83 8740.21 256.10 o 20 2 -8 500.71 422.39 120.87 o 22 2 -8 11803.20 12079.42 267.21 o 24 2 -8 20.07 109.43 121.77 o 0 4 -8 73363.97 73372.91 2351.33 o 2 4 -8 5918.21 6000.51 101.27 o 4 4 -8 18815.30 13680.19 3781.83 o 6 4 -8 604.77 493.11 249.86 o 8 4 -8 15713.83 13062.13 2579.86 o 10 4 -8 3809.25 3583.42 508.94 o 12 4 -8 43689.09 34057.68 6283.58 o 14 4 -8 1571.10 1476.38 172.59 o 16 4 -8 12827.65 11802.46 624.83 o 18 4 -8 296.58 443.97 165.53 o 20 4 -8 8030.40 8185.50 330.67 o 2 6 -8 32647.24 32419.24 1006.48 o 4 6 -8 8066.12 8130.64 1331.30 o 6 6 -8 9742.70 9468.88 1594.45 o 8 6 -8 8259.67 8054.39 1257.19 o 10 6 -8 19282.70 16943.38 2946.60 o 12 6 -8 297.61 532.93 235.72 o 14 6 -8 20556.53 16715.78 3266.76 o 16 6 -8 7446.65 6807.16 716.06 o 0 8 -8 10108.19 9418.68 288.10 o 2 8 -8 8317.16 8511.17 295.59 o 4 8 -8 13463.13 12994.89 2100.83 o 6 8 -8 233.90 401.71 136.16 o 8 8 -8 15237.31 14308.77 2289.00 o 1 1 -7 12445.93 11938.14 172.99 o 3 1 -7 30789.86 30350.79 359.72 o 5 1 -7 77892.84 79040.89 1326.79 o 7 1 -7 50862.36 51914.07 860.63 o 9 1 -7 28610.57 27853.95 623.61 o 11 1 -7 3310.98 3288.05 76.67 o 13 1 -7 6965.03 7069.47 106.21 o 15 1 -7 11130.55 11212.90 173.37 o 17 1 -7 17094.54 16989.91 292.41 o 19 1 -7 31842.94 31579.95 742.97 o 21 1 -7 14937.71 15182.56 567.47 o 23 1 -7 3218.27 3184.21 118.63 o 25 1 -7 3294.60 3629.74 131.90 o 1 3 -7 8085.60 8163.73 119.81 o 3 3 -7 9172.17 7399.06 1322.50 o 5 3 -7 60768.11 49675.36 9737.56 o 7 3 -7 65877.00 53807.75 10301.08 o 9 3 -7 23336.86 17088.35 3381.32 o 11 3 -7 16982.07 13953.36 1921.74 o 13 3 -7 10843.31 10107.78 614.61 o 15 3 -7 7038.90 7031.88 126.20 o 17 3 -7 28182.68 27788.33 1032.41 o 19 3 -7 22004.74 21459.92 324.78 o 21 3 -7 8344.78 7870.15 151.86 o 23 3 -7 2165.31 2541.34 113.68 o 1 5 -7 6082.51 6286.32 191.82 o 3 5 -7 40375.01 32836.05 7950.90 o 5 5 -7 20019.23 17822.70 3280.78 o 7 5 -7 32509.49 25812.30 5855.04 o 9 5 -7 24016.64 20045.82 4275.79 o 11 5 -7 1204.59 1237.99 213.81 o 13 5 -7 2199.60 2127.79 305.84 o 15 5 -7 16293.91 13930.70 1540.37 o 17 5 -7 11546.03 10328.90 642.54 o 19 5 -7 13419.80 12751.77 335.54 o 21 5 -7 14993.63 15161.46 235.18 o 1 7 -7 15751.25 15524.79 787.51 o 3 7 -7 7671.41 7266.68 1282.89 o 5 7 -7 20588.08 17904.47 3292.70 o 7 7 -7 19555.87 15987.83 3055.09 o 9 7 -7 5278.67 5278.88 882.64 o 11 7 -7 13723.51 13666.05 2243.50 o 13 7 -7 6368.08 6208.13 1079.39 o 15 7 -7 1173.07 956.09 191.61 o 1 9 -7 2232.05 2267.51 406.56 o 2 0 -6 224282.20 230784.48 1253.02 o 6 0 -6 22920.89 22897.86 628.64 o 10 0 -6 61480.66 62984.16 1506.11 o 14 0 -6 84473.88 83752.14 3220.91 o 18 0 -6 4681.01 4862.72 155.31 o 22 0 -6 31341.65 33469.76 1125.44 o 26 0 -6 36753.65 37310.41 3322.66 o 0 2 -6 193075.64 202120.22 2534.38 o 2 2 -6 6252.22 6413.39 168.61 o 4 2 -6 19723.73 17372.72 2033.86 o 6 2 -6 2463.42 2413.89 249.76 o 8 2 -6 23196.58 20934.66 1633.13 o 10 2 -6 9818.91 9094.38 189.10 o 12 2 -6 132475.44 136125.05 2714.01 o 14 2 -6 6657.40 6784.97 105.51 o 16 2 -6 21124.83 21109.90 483.02 o 18 2 -6 1417.08 1264.54 85.33 o 20 2 -6 6364.47 6371.20 234.04 o 22 2 -6 1565.41 1492.67 100.58 o 24 2 -6 28303.94 28566.56 563.44 o 26 2 -6 247.38 424.13 195.74 o 2 4 -6 73051.91 73763.08 1287.14 o 4 4 -6 18863.24 17008.73 3359.22 o 6 4 -6 13730.21 12552.03 2325.01 o 8 4 -6 5159.19 5270.29 831.76 o 10 4 -6 52294.72 33479.06 12244.69 o 12 4 -6 659.98 811.67 179.15 o 14 4 -6 61773.14 56705.98 3899.75 o 16 4 -6 4614.10 4410.90 155.03 o 18 4 -6 5806.70 5922.64 130.59 o 20 4 -6 1973.90 2237.90 106.18 o 22 4 -6 11879.47 11575.19 474.99 o 24 4 -6 386.28 372.60 154.40 o 0 6 -6 92393.12 89039.59 6447.10 o 2 6 -6 20965.85 19142.88 1862.95 o 4 6 -6 19312.21 17691.31 3269.45 o 6 6 -6 392.97 367.04 219.61 o 8 6 -6 7870.65 7420.37 1167.20 o 10 6 -6 17775.26 15845.16 2995.89 o 12 6 -6 39540.98 30306.75 7979.91 o 14 6 -6 8489.08 7940.88 1068.27 o 16 6 -6 10715.46 10056.34 799.45 o 18 6 -6 1162.19 1115.45 102.99 o 20 6 -6 8112.32 7876.28 287.76 o 2 8 -6 16255.59 14185.65 1797.31 o 4 8 -6 15169.23 14130.21 2350.48 o 6 8 -6 17627.34 16290.82 2831.48 o 8 8 -6 13670.71 12792.80 2026.22 o 10 8 -6 15688.75 14207.76 2346.90 o 12 8 -6 560.52 607.27 339.73 o 14 8 -6 17682.19 15253.00 2235.59 o 1 1 -5 12404.69 11749.60 160.15 o 3 1 -5 23691.97 23329.21 228.05 o 5 1 -5 133450.83 135899.77 1597.16 o 7 1 -5 139930.75 139887.89 2357.97 o 9 1 -5 31175.70 29949.90 608.64 o 11 1 -5 7121.95 7151.11 106.39 o 13 1 -5 5866.26 6013.26 125.23 o 15 1 -5 7307.08 7641.57 414.24 o 17 1 -5 40559.78 41062.60 1136.73 o 19 1 -5 44754.57 45245.48 1430.98 o 21 1 -5 18219.98 18019.45 582.78 o 23 1 -5 3514.21 3645.87 114.76 o 25 1 -5 1467.24 1662.20 110.56 o 27 1 -5 2407.28 2525.84 121.74 o 1 3 -5 1730.51 1706.77 65.86 o 3 3 -5 53815.81 40346.63 10917.49 o 5 3 -5 104703.20 67961.74 24278.90 o 7 3 -5 114154.58 70565.88 28263.27 o 9 3 -5 44294.18 34171.99 6811.37 o 11 3 -5 59.18 54.06 82.81 o 13 3 -5 1929.88 1826.17 73.30 o 15 3 -5 19554.59 18939.47 284.06 o 17 3 -5 32407.32 32371.78 552.90 o 19 3 -5 41450.21 41185.23 532.17 o 21 3 -5 19788.15 19481.96 522.44 o 23 3 -5 1275.62 1336.50 133.36 o 25 3 -5 633.84 632.13 105.97 o 1 5 -5 23977.70 21873.59 1538.61 o 3 5 -5 20323.47 16462.86 3757.54 o 5 5 -5 51707.90 41670.95 10010.58 o 7 5 -5 49891.06 40624.66 9639.98 o 9 5 -5 30518.69 26171.60 5267.79 o 11 5 -5 20825.09 16477.17 3918.90 o 13 5 -5 9730.17 8878.90 1103.85 o 15 5 -5 7408.65 6593.69 268.39 o 17 5 -5 23566.43 22729.94 445.03 o 19 5 -5 18669.83 18636.59 277.87 o 21 5 -5 13367.64 12708.01 201.16 o 23 5 -5 10003.47 10066.33 187.14 o 1 7 -5 2954.41 2597.66 261.50 o 3 7 -5 35570.81 29976.32 6687.34 o 5 7 -5 20075.35 19061.30 3259.27 o 7 7 -5 20153.72 18565.44 2979.24 o 9 7 -5 32776.18 27340.36 6092.17 o 11 7 -5 2348.43 2341.18 366.64 o 13 7 -5 2273.10 2386.93 325.39 o 15 7 -5 18189.09 15781.16 1362.47 o 17 7 -5 7611.87 7508.24 503.01 o 19 7 -5 13290.52 12835.75 307.08 o 1 9 -5 14872.58 12004.75 2221.28 o 3 9 -5 12846.93 10985.73 2334.52 o 5 9 -5 18319.08 17736.00 2911.60 o 7 9 -5 10837.50 11019.23 2097.75 o 9 9 -5 12157.75 11755.06 1801.11 o 0 0 -4 538419.88 506924.19 2588.47 o 4 0 -4 3005.45 2930.11 63.45 o 8 0 -4 17061.49 17088.28 564.41 o 12 0 -4 375274.56 386778.81 15682.68 o 16 0 -4 20949.37 21319.79 804.36 o 20 0 -4 2383.94 2374.22 127.19 o 24 0 -4 53224.27 51939.43 2913.18 o 28 0 -4 9339.85 8918.11 573.06 o 2 2 -4 264486.66 271248.38 6766.20 o 4 2 -4 48190.77 30128.80 11873.80 o 6 2 -4 20991.05 13324.65 4810.05 o 8 2 -4 5881.22 5143.96 420.83 o 10 2 -4 71889.17 69590.93 1814.00 o 12 2 -4 468.01 608.03 66.40 o 14 2 -4 111534.58 113187.49 3440.68 o 16 2 -4 3645.38 3683.20 93.46 o 18 2 -4 4937.26 5036.84 238.22 o 20 2 -4 4790.71 4854.90 142.71 o 22 2 -4 25012.50 24307.81 724.66 o 24 2 -4 162.75 885.79 346.70 o 26 2 -4 42070.91 41460.71 1058.94 o 28 2 -4 3142.70 3002.40 125.25 o 0 4 -4 252538.13 245283.59 17625.51 o 2 4 -4 13728.74 12088.21 1189.22 o 4 4 -4 22141.73 21088.79 3552.58 o 6 4 -4 1806.67 1941.83 443.57 o 8 4 -4 7966.27 7503.57 1241.88 o 10 4 -4 21301.75 14539.13 3983.28 o 12 4 -4 123444.70 115272.44 9204.95 o 14 4 -4 10406.03 10129.80 291.13 o 16 4 -4 19328.02 19702.03 515.63 o 18 4 -4 4288.26 4299.65 141.04 o 20 4 -4 5267.80 5112.98 141.39 o 22 4 -4 3249.93 3521.31 195.43 o 24 4 -4 36548.92 37223.93 741.13 o 26 4 -4 224.96 250.13 204.15 o 2 6 -4 55884.65 49663.82 7141.23 o 4 6 -4 47094.10 39983.56 8334.55 o 6 6 -4 5406.00 5517.63 819.49 o 8 6 -4 21247.94 19239.40 3201.54 o 10 6 -4 53335.42 40828.71 11458.81 o 12 6 -4 1200.24 1311.70 163.90 o 14 6 -4 62951.73 59171.83 4906.01 o 16 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