#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012247.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_2012247_Fobs loop_ _publ_author_name 'Emmerling, Franziska' 'R\"ohr, Caroline' _publ_section_title ; Alkaline metal oxoantimonates(III), A~3~[SbO~3~] (A = K or Cs) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1127 _journal_page_last 1128 _journal_volume 57 _journal_year 2001 _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.1369 _cell_length_b 9.1369 _cell_length_c 9.1369 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7113 _[local]_cod_data_source_file br1326IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cs3SbO3 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 638.19 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' 'x+1/2, -y+1/2, -z' 'z+1/2, -x+1/2, -y' 'y+1/2, -z+1/2, -x' '-x, y+1/2, -z+1/2' '-z, x+1/2, -y+1/2' '-y, z+1/2, -x+1/2' '-x+1/2, -y, z+1/2' '-z+1/2, -x, y+1/2' '-y+1/2, -z, x+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 0 0 2 800.35 894.86 16.27 o 1 0 2 356.68 402.24 14.84 o -1 1 2 2706.53 2539.64 61.00 o 0 1 2 1675.28 1686.07 35.35 o 1 1 2 2647.96 2570.85 50.20 o -2 2 2 793.56 980.03 28.54 o -1 2 2 1818.95 1829.29 38.55 o 0 2 2 407281.00 413390.81 7367.49 o 1 2 2 1854.88 1976.88 35.42 o 2 2 2 812.06 975.18 32.10 o 1 0 3 21778.22 23117.24 605.66 o 2 0 3 2951.10 3120.34 68.62 o -2 1 3 18419.29 18326.84 329.77 o -1 1 3 16.84 -52.79 35.19 o 0 1 3 27945.33 27929.77 633.55 o 1 1 3 43.25 -27.58 34.15 o 2 1 3 18293.75 18672.43 494.99 o -2 2 3 1736.88 1769.30 26.39 o -1 2 3 3166.84 3243.40 82.75 o 0 2 3 165.20 171.49 28.43 o 1 2 3 3165.60 3234.37 74.45 o 2 2 3 1723.46 1800.94 32.47 o -3 3 3 76.00 -25.04 113.54 o -2 3 3 27708.74 27531.77 455.41 o -1 3 3 216.69 197.54 20.09 o 0 3 3 2036.61 2007.05 40.19 o 1 3 3 187.80 210.85 34.07 o 2 3 3 27828.03 28084.36 564.52 o 3 3 3 83.15 6.52 187.68 o 0 0 4 320861.91 319249.78 8651.07 o 1 0 4 60.50 32.53 30.66 o 2 0 4 1465.70 1466.32 29.96 o 3 0 4 188.22 198.37 17.07 o -3 1 4 13086.16 13187.65 300.30 o -2 1 4 891.59 891.08 36.17 o -1 1 4 2338.82 2382.40 48.90 o 0 1 4 1165.33 1082.17 30.15 o 1 1 4 2332.62 2288.55 46.82 o 2 1 4 939.90 939.99 29.91 o 3 1 4 12638.44 12733.62 407.02 o -3 2 4 1008.73 1000.93 20.64 o -2 2 4 185340.73 183070.72 3475.61 o -1 2 4 749.49 751.26 31.70 o 0 2 4 2673.24 2618.42 47.31 o 1 2 4 740.64 761.10 30.28 o 2 2 4 185473.91 189367.33 3794.82 o 3 2 4 943.95 998.30 28.17 o -3 3 4 2119.23 2082.96 47.76 o -2 3 4 2563.17 2520.84 56.88 o -1 3 4 13207.94 13202.26 283.77 o 0 3 4 739.00 745.81 16.40 o 1 3 4 13512.80 13467.83 476.52 o 2 3 4 2625.19 2611.34 72.24 o 3 3 4 2164.77 2240.11 83.03 o -4 4 4 82807.73 82552.54 1071.15 o -3 4 4 842.16 866.01 22.98 o -2 4 4 3625.61 3549.63 52.52 o -1 4 4 908.45 933.35 25.38 o 0 4 4 150826.80 150722.58 3360.35 o 1 4 4 892.02 919.46 32.34 o 2 4 4 3483.17 3482.81 108.93 o 3 4 4 794.90 837.66 26.73 o 4 4 4 82944.85 84206.27 5304.62 o 1 0 5 4684.22 4791.39 95.59 o 2 0 5 109.39 146.49 17.75 o 3 0 5 25102.33 25273.39 594.81 o 4 0 5 679.07 723.08 30.34 o -4 1 5 13210.91 13171.18 333.33 o -3 1 5 888.95 900.15 23.67 o -2 1 5 32321.41 32613.30 1025.78 o -1 1 5 1687.04 1710.60 47.78 o 0 1 5 29647.00 29120.76 790.25 o 1 1 5 1556.23 1554.05 58.90 o 2 1 5 32288.39 32787.21 810.62 o 3 1 5 947.72 982.95 49.07 o 4 1 5 13174.33 13326.93 436.48 o -4 2 5 186.85 180.37 55.66 o -3 2 5 1417.49 1481.94 49.05 o -2 2 5 1026.18 1043.13 28.43 o -1 2 5 11663.14 11537.88 247.42 o 0 2 5 429.40 427.90 16.23 o 1 2 5 11639.37 11607.86 215.00 o 2 2 5 1073.56 1074.48 33.84 o 3 2 5 1334.51 1388.87 39.70 o 4 2 5 250.82 274.06 58.63 o -4 3 5 22870.88 22428.56 267.69 o -3 3 5 713.63 741.51 22.42 o -2 3 5 10562.11 10427.25 190.51 o -1 3 5 1645.92 1681.20 26.44 o 0 3 5 42971.22 42824.67 681.99 o 1 3 5 1730.74 1814.06 62.94 o 2 3 5 10600.99 10667.51 331.36 o 3 3 5 623.19 664.65 33.68 o 4 3 5 22760.55 22388.18 727.79 o -4 4 5 525.74 521.62 24.78 o -3 4 5 20721.29 19854.89 244.99 o -2 4 5 264.31 265.20 46.28 o -1 4 5 11390.11 11293.18 293.56 o 0 4 5 189.24 220.06 22.62 o 1 4 5 11421.45 11348.06 416.08 o 2 4 5 264.32 329.78 81.11 o 3 4 5 20787.38 20808.59 572.10 o 4 4 5 536.53 556.30 27.92 o -5 5 5 1137.80 1145.15 91.08 o -4 5 5 1686.63 1658.32 46.05 o -3 5 5 2446.12 2359.98 44.25 o -2 5 5 20493.25 20233.53 243.23 o -1 5 5 1797.80 1775.32 43.09 o 0 5 5 1293.90 1298.14 29.02 o 1 5 5 1688.64 1686.66 34.66 o 2 5 5 20539.91 20863.25 807.91 o 3 5 5 2461.76 2448.25 66.15 o 4 5 5 1718.86 1810.06 84.63 o 5 5 5 1034.62 1069.63 57.24 o 0 0 6 5683.38 5790.12 215.57 o 1 0 6 537.92 524.40 23.58 o 2 0 6 92433.07 95126.99 2299.32 o 3 0 6 392.75 409.65 64.42 o 4 0 6 4564.16 4646.09 92.18 o 5 0 6 1038.99 1041.62 26.86 o -5 1 6 13776.59 13878.32 442.23 o -4 1 6 1603.80 1650.59 55.84 o -3 1 6 7126.49 7166.39 254.11 o -2 1 6 4020.93 3968.28 116.31 o -1 1 6 1275.14 1340.37 36.09 o 0 1 6 3308.79 3356.21 70.40 o 1 1 6 1273.00 1333.42 56.64 o 2 1 6 4034.11 4064.51 83.59 o 3 1 6 7246.85 7340.65 177.22 o 4 1 6 1581.01 1651.67 51.93 o 5 1 6 13622.64 14343.81 556.10 o -5 2 6 1265.56 1277.07 29.67 o -4 2 6 56835.85 55541.71 1298.13 o -3 2 6 1092.88 1121.62 42.59 o -2 2 6 3447.02 3544.53 113.86 o -1 2 6 164.98 122.56 49.96 o 0 2 6 103523.02 101868.80 1799.01 o 1 2 6 181.71 193.91 28.54 o 2 2 6 3406.64 3522.09 68.74 o 3 2 6 1099.89 1106.97 35.68 o 4 2 6 57034.22 57818.65 2119.04 o 5 2 6 1316.10 1394.52 32.63 o -5 3 6 4546.54 4445.21 137.14 o -4 3 6 2445.00 2428.99 52.48 o -3 3 6 13880.10 13476.72 147.05 o -2 3 6 2494.69 2407.48 60.91 o -1 3 6 2470.76 2490.13 63.24 o 0 3 6 5538.48 5355.88 104.70 o 1 3 6 2406.92 2410.77 75.51 o 2 3 6 2511.68 2549.94 57.95 o 3 3 6 13803.58 13980.62 494.97 o 4 3 6 2368.09 2379.08 69.22 o 5 3 6 4600.92 4655.12 166.99 o -5 4 6 607.54 624.21 28.40 o -4 4 6 5846.68 5571.38 81.95 o -3 4 6 1060.21 1018.21 27.34 o -2 4 6 54750.46 52986.06 741.45 o -1 4 6 550.62 544.28 24.61 o 0 4 6 4943.35 4912.08 93.55 o 1 4 6 576.48 620.93 31.12 o 2 4 6 54951.32 56262.05 2013.35 o 3 4 6 1074.00 1052.32 53.54 o 4 4 6 5624.63 5584.65 178.35 o 5 4 6 660.60 679.04 34.41 o -5 5 6 11132.69 10662.55 197.63 o -4 5 6 267.51 248.93 27.04 o -3 5 6 1654.13 1676.61 39.78 o -2 5 6 1958.89 1910.04 31.80 o -1 5 6 8015.10 7996.33 153.71 o 0 5 6 403.66 464.27 45.76 o 1 5 6 7994.49 8156.65 246.68 o 2 5 6 2005.04 2011.54 78.24 o 3 5 6 1699.36 1777.49 78.66 o 4 5 6 250.52 281.40 103.25 o 5 5 6 11100.62 11036.60 373.52 o -6 6 6 5797.27 5720.91 198.29 o -5 6 6 711.46 689.28 33.11 o -4 6 6 22770.50 21781.01 328.41 o -3 6 6 773.16 769.87 29.22 o -2 6 6 4745.90 4752.75 107.48 o -1 6 6 700.34 679.54 28.36 o 0 6 6 30856.14 30255.73 734.19 o 1 6 6 720.05 726.71 43.52 o 2 6 6 4660.11 4668.84 175.49 o 3 6 6 793.01 847.13 33.71 o 4 6 6 23032.67 23447.88 1208.47 o 5 6 6 766.47 823.09 45.38 o 6 6 6 5677.12 6033.44 788.12 o 1 0 7 10617.05 10610.30 242.03 o 2 0 7 720.52 751.96 26.44 o 3 0 7 1628.13 1689.91 54.85 o 4 0 7 35.65 54.90 40.14 o 5 0 7 12958.67 13022.75 263.35 o 6 0 7 1790.30 1816.81 49.22 o -6 1 7 4546.37 4548.76 88.21 o -5 1 7 1842.99 1845.03 57.79 o -4 1 7 18351.20 18612.96 514.33 o -3 1 7 673.12 669.31 74.03 o -2 1 7 23581.01 24308.43 658.45 o -1 1 7 904.02 915.38 25.55 o 0 1 7 37234.97 36825.58 705.19 o 1 1 7 958.65 971.85 29.11 o 2 1 7 23706.13 24310.61 778.45 o 3 1 7 646.81 671.06 26.76 o 4 1 7 18295.46 18222.66 602.24 o 5 1 7 1888.82 1856.42 83.54 o 6 1 7 4596.93 4619.18 186.93 o -6 2 7 355.34 373.61 54.26 o -5 2 7 591.68 620.42 31.05 o -4 2 7 978.67 1022.26 29.16 o -3 2 7 11465.03 11259.77 311.39 o -2 2 7 352.38 385.38 32.71 o -1 2 7 6409.84 6292.23 114.08 o 0 2 7 468.30 473.04 20.71 o 1 2 7 6268.06 6208.31 198.75 o 2 2 7 343.09 375.52 89.91 o 3 2 7 11595.20 11949.53 428.77 o 4 2 7 1009.69 1048.59 43.39 o 5 2 7 586.07 657.96 39.96 o 6 2 7 350.38 400.87 87.65 o -6 3 7 7773.68 7431.72 204.25 o -5 3 7 1224.67 1197.50 46.08 o -4 3 7 6287.64 6110.93 155.63 o -3 3 7 1314.89 1354.35 36.91 o -2 3 7 24865.64 24928.97 670.54 o -1 3 7 1071.43 1097.56 27.22 o 0 3 7 13535.97 13482.18 248.01 o 1 3 7 1016.96 965.59 47.80 o 2 3 7 24764.35 24818.05 450.89 o 3 3 7 1328.63 1430.11 51.32 o 4 3 7 6336.51 6320.00 202.46 o 5 3 7 1144.01 1179.49 55.82 o 6 3 7 7679.52 7762.41 294.68 o -6 4 7 852.09 860.52 32.62 o -5 4 7 10435.49 10178.35 150.48 o -4 4 7 186.97 118.96 52.20 o -3 4 7 5185.30 4981.72 65.09 o -2 4 7 904.80 849.86 28.56 o -1 4 7 13408.65 13169.67 287.51 o 0 4 7 145.24 147.27 31.10 o 1 4 7 13231.44 13148.22 443.14 o 2 4 7 864.38 896.39 34.08 o 3 4 7 5257.34 5352.29 185.85 o 4 4 7 173.75 183.12 86.22 o 5 4 7 10325.46 10085.76 447.75 o 6 4 7 802.95 827.66 60.45 o -6 5 7 490.21 517.00 34.95 o -5 5 7 2184.93 2142.07 38.53 o -4 5 7 11595.86 11354.63 204.48 o -3 5 7 745.12 673.41 29.71 o -2 5 7 3779.94 3646.11 64.47 o -1 5 7 1115.28 1116.97 39.27 o 0 5 7 20019.90 19478.96 502.22 o 1 5 7 1144.49 1179.57 64.73 o 2 5 7 3793.82 3752.48 137.00 o 3 5 7 706.73 760.26 36.59 o 4 5 7 11531.12 11324.36 448.21 o 5 5 7 2178.79 2232.19 100.96 o 6 5 7 501.70 515.56 35.40 o -6 6 7 372.22 370.21 48.40 o -5 6 7 2294.85 2251.22 40.56 o -4 6 7 1188.37 1130.63 34.35 o -3 6 7 12822.09 12743.48 310.87 o -2 6 7 740.73 760.01 39.64 o -1 6 7 12486.70 12270.23 204.06 o 0 6 7 1658.38 1574.70 37.49 o 1 6 7 12451.12 12466.47 442.29 o 2 6 7 742.03 680.98 33.21 o 3 6 7 12819.22 12953.68 385.14 o 4 6 7 1179.89 1136.20 64.06 o 5 6 7 2321.41 2339.42 120.11 o 6 6 7 373.92 385.70 38.15 o -7 7 7 1995.11 1989.21 98.44 o -6 7 7 3907.22 3794.34 56.21 o -5 7 7 818.19 823.03 52.97 o -4 7 7 255.89 265.61 71.60 o -3 7 7 1862.18 1871.67 50.57 o -2 7 7 6923.48 6765.57 193.64 o -1 7 7 1018.33 977.15 32.71 o 0 7 7 37.25 2.02 68.91 o 1 7 7 1002.16 991.72 55.35 o 2 7 7 6904.80 6906.23 334.80 o 3 7 7 1860.88 1914.83 67.73 o 4 7 7 276.76 110.39 60.98 o 5 7 7 782.23 766.55 48.59 o 6 7 7 3849.34 4038.13 180.06 o 7 7 7 1981.88 2117.80 369.56 o 0 0 8 33376.31 33239.63 1042.15 o 1 0 8 2.83 -73.61 49.08 o 2 0 8 4249.53 4392.94 101.49 o 3 0 8 296.21 341.38 31.16 o 4 0 8 20286.78 20660.87 595.69 o 5 0 8 608.92 597.26 26.19 o 6 0 8 3657.11 3674.45 116.57 o 7 0 8 298.64 316.10 52.07 o -7 1 8 9657.42 9597.41 239.52 o -6 1 8 475.34 449.99 38.52 o -5 1 8 8757.22 8882.37 261.48 o -4 1 8 1127.00 1129.94 64.87 o -3 1 8 5714.51 5759.79 163.37 o -2 1 8 1407.39 1398.41 50.33 o -1 1 8 642.94 690.62 27.81 o 0 1 8 1848.72 1815.55 32.70 o 1 1 8 607.57 695.79 65.56 o 2 1 8 1409.88 1381.25 43.41 o 3 1 8 5646.94 5814.24 209.10 o 4 1 8 1129.77 1196.46 52.23 o 5 1 8 8664.90 8773.79 392.59 o 6 1 8 472.12 507.39 32.09 o 7 1 8 9691.81 9838.98 498.62 o -7 2 8 956.75 920.40 40.65 o -6 2 8 11830.90 11543.30 391.89 o -5 2 8 342.70 334.79 77.65 o -4 2 8 5477.70 5494.13 169.35 o -3 2 8 219.13 195.29 75.96 o -2 2 8 24788.03 24567.84 721.58 o -1 2 8 156.13 97.13 43.16 o 0 2 8 6475.91 6377.21 102.86 o 1 2 8 166.01 126.94 42.88 o 2 2 8 24862.50 24576.84 607.95 o 3 2 8 214.19 109.28 46.18 o 4 2 8 5370.67 5580.55 118.08 o 5 2 8 362.07 361.90 58.55 o 6 2 8 11996.18 12208.66 458.96 o 7 2 8 957.18 960.90 43.56 o -7 3 8 5024.79 4822.53 74.19 o -6 3 8 745.33 729.12 32.85 o -5 3 8 9904.01 9682.54 222.76 o -4 3 8 728.31 737.65 31.14 o -3 3 8 1486.84 1486.64 40.98 o -2 3 8 2152.91 2107.89 67.48 o -1 3 8 2405.10 2435.59 59.49 o 0 3 8 949.85 963.79 25.46 o 1 3 8 2487.70 2554.49 53.48 o 2 3 8 2192.48 2138.15 39.54 o 3 3 8 1499.07 1544.46 57.84 o 4 3 8 708.26 698.58 46.17 o 5 3 8 9991.20 10278.33 302.98 o 6 3 8 769.21 825.18 53.29 o 7 3 8 5015.82 5074.54 218.99 o -7 4 8 311.33 324.18 58.27 o -6 4 8 4752.40 4624.47 59.34 o -5 4 8 458.00 509.77 77.62 o -4 4 8 15822.66 14716.84 323.82 o -3 4 8 494.36 512.25 41.77 o -2 4 8 4425.73 4441.29 120.44 o -1 4 8 211.87 190.12 94.21 o 0 4 8 20323.78 20460.97 681.47 o 1 4 8 209.62 126.66 48.91 o 2 4 8 4383.34 4431.46 113.16 o 3 4 8 465.49 492.43 61.27 o 4 4 8 15948.61 16266.51 591.79 o 5 4 8 473.72 496.40 62.93 o 6 4 8 4617.80 4704.32 223.47 o 7 4 8 291.79 324.89 38.36 o -7 5 8 5046.43 5008.55 93.92 o -6 5 8 173.38 88.33 154.82 o -5 5 8 1198.79 1147.68 36.71 o -4 5 8 513.50 473.20 31.01 o -3 5 8 4902.79 4733.76 134.03 o -2 5 8 157.28 105.93 63.30 o -1 5 8 721.28 806.16 34.33 o 0 5 8 1014.28 1006.27 37.50 o 1 5 8 728.44 806.29 50.59 o 2 5 8 180.81 112.26 59.17 o 3 5 8 4898.63 4957.08 189.29 o 4 5 8 521.93 507.69 67.77 o 5 5 8 1175.99 1267.24 57.44 o 6 5 8 199.49 133.45 73.39 o 7 5 8 5050.03 4927.43 228.77 o -7 6 8 326.02 262.23 103.95 o -6 6 8 8980.10 9179.03 126.62 o -5 6 8 120.79 75.83 81.29 o -4 6 8 4503.90 4487.17 89.60 o -3 6 8 294.38 242.91 37.01 o -2 6 8 10705.01 10424.47 183.02 o -1 6 8 180.78 60.70 84.65 o 0 6 8 3293.31 3273.07 71.03 o 1 6 8 174.86 88.70 84.60 o 2 6 8 10807.29 10869.54 469.46 o 3 6 8 288.20 211.57 40.60 o 4 6 8 4376.76 4482.58 146.28 o 5 6 8 128.96 99.62 60.39 o 6 6 8 9185.43 8930.06 331.42 o 7 6 8 327.56 405.03 64.01 o -7 7 8 289.87 326.88 93.65 o -6 7 8 330.93 302.18 98.84 o -5 7 8 2906.80 2757.12 49.28 o -4 7 8 118.43 93.74 74.66 o -3 7 8 247.25 315.30 49.54 o -2 7 8 609.89 581.38 33.66 o -1 7 8 2149.96 2210.79 116.85 o 0 7 8 90.41 17.61 39.92 o 1 7 8 2143.90 2198.39 46.57 o 2 7 8 629.67 652.81 39.23 o 3 7 8 254.97 245.70 153.50 o 4 7 8 112.46 15.24 52.29 o 5 7 8 2921.56 3070.46 147.71 o 6 7 8 335.88 283.28 74.69 o 7 7 8 291.60 333.57 110.82 o -6 8 8 3573.38 3543.01 59.04 o -5 8 8 178.98 193.11 70.82 o -4 8 8 6695.09 6546.07 123.38 o -3 8 8 250.11 181.87 148.24 o -2 8 8 3039.14 2954.27 80.76 o -1 8 8 229.49 261.30 42.35 o 0 8 8 4869.21 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