#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2007633.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_2007633_Fobs loop_ _publ_author_name 'Hirschle, C.' 'R\"ohr, C.' _publ_section_title ; Caesium Dioxoantimonate(III), CsSbO~2~ ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1219 _journal_page_last 1220 _journal_volume 54 _journal_year 1998 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.900 _cell_angle_gamma 90.000 _cell_length_a 8.1023 _cell_length_b 9.7724 _cell_length_c 5.5763 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file jz1279sup2.hkl _[local]_cod_data_source_block jz1279 #BEGIN Tags that were not found in dictionaries: _shelx_title ' CsSbO2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.39 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, 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 2 0 0 107160.52 92233.13 357.44 o 4 0 0 62543.55 59902.88 3747.38 o 6 0 0 42251.12 41754.27 3123.62 o 8 0 0 14996.73 14494.32 577.04 o 3 1 0 12.44 35.57 2.75 o 5 1 0 1418.99 1417.97 99.58 o 7 1 0 475.42 437.77 44.09 o 2 2 0 252.83 190.20 33.51 o 4 2 0 333.30 347.68 8.27 o 6 2 0 1159.99 1215.95 19.83 o 8 2 0 65.88 60.08 8.47 o 1 3 0 35346.84 34081.03 603.12 o 3 3 0 14199.29 13589.78 751.91 o 5 3 0 13120.85 13416.03 897.52 o 7 3 0 6146.57 6079.39 140.39 o 0 4 0 33582.93 34745.50 226.59 o 2 4 0 36800.71 36207.97 1297.71 o 4 4 0 22200.78 22607.49 141.22 o 6 4 0 10194.72 10757.49 187.34 o 8 4 0 6112.84 6413.77 128.98 o 1 5 0 9478.38 10506.12 228.84 o 3 5 0 8146.92 8284.77 232.62 o 5 5 0 3987.08 4144.29 561.85 o 7 5 0 2275.93 2350.82 200.73 o 0 6 0 767.17 813.89 24.21 o 2 6 0 552.90 601.34 32.46 o 4 6 0 298.15 331.00 7.42 o 6 6 0 219.81 248.91 5.84 o 1 7 0 44981.57 48932.84 441.92 o 3 7 0 31648.67 34544.24 424.19 o 5 7 0 21739.30 21810.06 1447.21 o 7 7 0 12154.84 12293.27 815.67 o 0 8 0 889.29 1043.32 30.15 o 2 8 0 222.61 307.08 9.75 o 4 8 0 145.56 158.64 5.99 o 6 8 0 307.10 309.11 13.14 o 1 9 0 472.19 576.30 26.50 o 3 9 0 1051.42 1286.97 25.52 o 5 9 0 260.94 289.71 9.74 o 0 10 0 3518.75 3267.70 83.33 o 2 10 0 1836.83 2067.53 173.56 o 4 10 0 1370.43 1487.80 79.01 o 1 11 0 7934.45 7740.02 95.49 o 3 11 0 8375.98 8395.75 215.52 o 0 12 0 3345.63 3317.84 89.16 o 2 12 0 4202.43 4278.28 163.89 o -9 1 1 319.39 313.99 9.75 o -7 1 1 962.85 976.56 25.90 o -5 1 1 2264.91 2268.90 42.72 o -3 1 1 2120.70 1890.11 29.19 o 1 1 1 5243.46 5491.25 44.44 o 3 1 1 1633.84 1621.32 34.12 o 5 1 1 1402.89 1065.21 25.94 o 7 1 1 772.73 798.79 22.06 o -8 2 1 18027.44 15972.89 159.14 o -6 2 1 30394.91 30850.73 182.46 o -4 2 1 63206.71 54635.78 205.72 o -2 2 1 108528.33 106797.38 268.00 o 0 2 1 87037.95 67539.32 236.33 o 2 2 1 72326.07 70954.34 224.93 o 4 2 1 42872.52 47241.91 216.62 o 6 2 1 18209.69 18191.03 158.23 o -9 3 1 1825.78 1806.06 43.37 o -7 3 1 2519.49 2561.02 59.69 o -5 3 1 3388.79 3449.04 55.72 o -3 3 1 13483.62 14115.95 97.74 o -1 3 1 9001.68 9602.57 114.17 o 1 3 1 5185.41 4356.82 53.62 o 3 3 1 8412.68 7144.90 77.39 o 5 3 1 2484.44 1948.54 50.75 o 7 3 1 987.02 987.16 31.41 o -8 4 1 908.62 888.17 25.46 o -6 4 1 303.28 310.23 10.60 o -4 4 1 2016.45 1883.46 42.68 o -2 4 1 5183.63 5073.19 70.88 o 0 4 1 278.37 253.60 7.21 o 2 4 1 2185.47 2111.53 44.02 o 4 4 1 1742.79 1965.32 48.96 o 6 4 1 118.23 133.42 7.62 o -7 5 1 13424.48 13867.01 151.88 o -5 5 1 20708.78 20195.37 159.92 o -3 5 1 48455.99 51598.50 255.37 o -1 5 1 44316.82 54338.09 314.32 o 1 5 1 33961.61 30963.30 205.30 o 3 5 1 34999.60 32404.29 200.99 o 5 5 1 15335.07 13108.88 142.27 o 7 5 1 7234.51 7242.80 123.04 o -8 6 1 572.06 591.45 16.54 o -6 6 1 3045.24 2948.90 70.01 o -4 6 1 2821.38 2811.42 63.67 o -2 6 1 2206.43 2456.71 68.75 o 0 6 1 8011.59 7674.71 122.26 o 2 6 1 2958.92 3594.47 71.86 o 4 6 1 1478.83 1473.28 36.57 o 6 6 1 2032.75 2230.17 47.65 o -7 7 1 1437.76 1383.34 40.36 o -5 7 1 3522.86 3653.29 82.09 o -3 7 1 1983.74 2340.35 66.48 o -1 7 1 4644.71 4766.02 92.94 o 1 7 1 5403.11 5324.22 105.16 o 3 7 1 1515.78 1511.42 38.70 o 5 7 1 1872.10 1632.95 44.66 o -6 8 1 4.50 9.74 7.62 o -4 8 1 148.99 178.34 9.32 o -2 8 1 518.14 542.43 14.00 o 0 8 1 7.89 2.54 7.62 o 2 8 1 284.22 297.49 10.17 o 4 8 1 292.71 282.64 10.17 o 6 8 1 9.56 16.51 9.32 o -5 9 1 16619.40 18055.63 215.25 o -3 9 1 19691.01 23109.96 256.93 o -1 9 1 25156.40 24350.48 226.24 o 1 9 1 24213.11 23936.95 241.97 o 3 9 1 15326.18 14963.52 196.81 o 5 9 1 11043.96 10844.66 170.87 o -6 10 1 2117.37 2122.24 61.68 o -4 10 1 2865.26 3029.07 72.05 o -2 10 1 3151.16 3332.67 92.19 o 0 10 1 4009.16 3584.36 92.83 o 2 10 1 2775.73 2918.39 67.35 o 4 10 1 1906.27 2117.22 59.11 o -5 11 1 1.95 -5.08 12.70 o -3 11 1 2.01 11.01 8.89 o -1 11 1 1.68 -2.12 8.05 o 1 11 1 1.56 -10.59 8.47 o 3 11 1 6.18 10.16 35.57 o -2 12 1 4319.54 4104.25 103.45 o 0 12 1 4255.79 3840.13 100.88 o -10 0 2 12751.08 12042.76 155.33 o -8 0 2 21545.25 22863.83 176.13 o -6 0 2 57120.80 62878.37 251.40 o -4 0 2 86289.46 93326.65 262.47 o -2 0 2 84810.61 97521.70 950.04 o 0 0 2 122076.52 134995.73 1245.10 o 2 0 2 65025.24 71865.23 245.75 o 4 0 2 30142.25 32020.67 189.96 o 6 0 2 20275.98 20812.56 183.55 o -9 1 2 130.21 141.89 6.78 o -7 1 2 503.62 501.25 15.27 o -5 1 2 3595.55 3623.76 51.55 o -3 1 2 71.44 48.72 2.97 o -1 1 2 1203.69 897.97 20.49 o 1 1 2 3863.81 4569.93 51.32 o 3 1 2 29.81 36.84 4.23 o 5 1 2 230.99 221.17 6.78 o 7 1 2 297.30 320.75 9.75 o -10 2 2 273.47 259.72 10.17 o -8 2 2 74.74 87.24 5.51 o -6 2 2 1622.73 1862.64 43.85 o -4 2 2 1474.95 1527.12 31.97 o -2 2 2 19.16 7.20 5.08 o 0 2 2 3688.24 3850.14 49.65 o 2 2 2 778.58 823.10 18.26 o 4 2 2 50.02 63.10 5.51 o 6 2 2 440.83 445.06 13.99 o -9 3 2 3302.33 3130.49 77.65 o -7 3 2 7272.69 6892.82 93.78 o -5 3 2 17645.96 17308.43 126.13 o -3 3 2 15542.77 14114.35 109.10 o -1 3 2 21782.78 18964.37 184.61 o 1 3 2 22658.85 22814.22 140.15 o 3 3 2 8894.47 8434.92 94.48 o 5 3 2 6175.61 5054.09 87.73 o -8 4 2 9296.05 9471.72 125.17 o -6 4 2 13974.18 14668.08 132.40 o -4 4 2 23417.74 23654.39 155.76 o -2 4 2 35499.89 37827.42 267.07 o 0 4 2 24717.10 20093.15 159.60 o 2 4 2 19943.35 18916.58 144.09 o 4 4 2 12836.94 12890.92 134.05 o 6 4 2 5398.91 5689.01 104.15 o -9 5 2 1948.62 1980.89 47.63 o -7 5 2 3733.13 3418.64 72.26 o -5 5 2 5293.56 5333.99 81.82 o -3 5 2 8677.31 8583.66 111.56 o -1 5 2 8557.99 8690.67 129.63 o 1 5 2 6069.61 5068.36 82.61 o 3 5 2 4542.92 3993.40 75.07 o 5 5 2 2147.83 1797.78 42.56 o -8 6 2 272.53 295.74 9.75 o -6 6 2 510.11 513.07 17.81 o -4 6 2 577.94 1100.88 33.09 o -2 6 2 601.35 976.01 30.13 o 0 6 2 582.44 581.70 18.24 o 2 6 2 341.09 338.67 9.75 o 4 6 2 120.66 94.88 8.47 o -7 7 2 16399.25 15029.20 179.47 o -5 7 2 27571.38 29309.45 239.77 o -3 7 2 33310.50 38699.76 306.48 o -1 7 2 37063.35 39629.89 290.45 o 1 7 2 32756.25 28433.49 247.67 o 3 7 2 20079.90 17507.69 187.75 o 5 7 2 11855.50 10112.34 152.52 o -8 8 2 87.83 78.35 9.32 o -6 8 2 463.25 478.18 14.41 o -4 8 2 377.63 391.24 13.14 o -2 8 2 153.34 203.76 10.17 o 0 8 2 614.22 662.57 19.51 o 2 8 2 259.54 249.15 11.44 o 4 8 2 46.14 34.73 9.74 o -7 9 2 264.81 290.22 12.29 o -5 9 2 177.87 219.86 12.28 o -3 9 2 930.87 990.30 28.86 o -1 9 2 646.25 684.61 20.78 o 1 9 2 246.06 286.00 14.41 o 3 9 2 620.59 634.37 17.81 o -6 10 2 1530.25 1654.84 56.08 o -4 10 2 1758.44 1881.98 58.25 o -2 10 2 1384.78 1600.57 47.59 o 0 10 2 2646.87 2669.98 60.09 o 2 10 2 1654.73 1675.09 47.18 o -5 11 2 4969.16 5722.43 149.37 o -3 11 2 8442.32 8349.69 151.91 o -1 11 2 7881.53 7817.09 138.82 o 1 11 2 5706.00 5087.16 123.93 o -2 12 2 4467.67 4350.36 109.03 o 0 12 2 2966.40 3037.15 64.77 o -9 1 3 301.94 312.30 8.47 o -7 1 3 647.20 682.63 22.06 o -5 1 3 1892.95 2032.62 41.80 o -3 1 3 1497.65 1507.91 32.83 o -1 1 3 1752.10 1994.76 38.40 o 1 1 3 2201.21 2384.56 46.09 o 3 1 3 956.19 926.83 24.62 o 5 1 3 588.36 638.13 18.23 o -10 2 3 10317.15 9803.91 139.43 o -8 2 3 23390.91 23963.40 185.41 o -6 2 3 34481.11 33572.60 189.08 o -4 2 3 50507.02 53000.32 220.47 o -2 2 3 67848.69 61285.36 446.11 o 0 2 3 45662.34 53810.52 226.02 o 2 2 3 30879.06 32520.75 193.10 o 4 2 3 19631.40 19872.57 173.94 o -9 3 3 2608.52 2529.00 67.74 o -7 3 3 4504.13 4530.96 75.91 o -5 3 3 3533.90 3563.18 59.59 o -3 3 3 9150.31 8824.40 108.86 o -1 3 3 7655.67 6850.44 95.94 o 1 3 3 2588.68 2744.67 55.94 o 3 3 3 3080.13 3073.94 66.60 o 5 3 3 1378.93 1540.57 39.50 o -8 4 3 1720.25 1768.69 39.98 o -6 4 3 867.60 844.85 25.47 o -4 4 3 1193.77 1207.27 30.62 o -2 4 3 4262.20 3781.73 96.37 o 0 4 3 660.81 658.66 19.95 o 2 4 3 526.48 550.87 15.69 o 4 4 3 853.10 871.08 30.55 o -9 5 3 9689.67 9298.86 140.17 o -7 5 3 17419.74 17652.77 169.06 o -5 5 3 19179.94 18986.30 169.80 o -3 5 3 34634.56 36477.74 295.10 o -1 5 3 32271.41 27598.46 252.88 o 1 5 3 17972.61 16110.81 157.70 o 3 5 3 15919.00 15508.89 163.28 o 5 5 3 8160.49 8657.45 137.45 o -8 6 3 511.50 854.25 27.13 o -6 6 3 2479.03 2514.22 69.91 o -4 6 3 3416.24 3709.49 88.57 o -2 6 3 1325.24 1266.31 43.37 o 0 6 3 3710.11 3770.18 89.90 o 2 6 3 2284.75 1962.77 44.72 o 4 6 3 634.70 719.17 20.35 o -7 7 3 1286.95 1219.45 39.93 o -5 7 3 3847.13 4138.55 95.84 o -3 7 3 2193.34 2403.00 59.66 o -1 7 3 2317.20 2040.47 54.99 o 1 7 3 3375.77 2695.94 56.39 o 3 7 3 998.79 946.02 29.71 o -8 8 3 68.48 164.32 11.43 o -6 8 3 1.64 -4.23 8.89 o -4 8 3 6.55 96.12 12.28 o -2 8 3 365.60 352.65 12.72 o 0 8 3 22.96 -20.33 34.72 o 2 8 3 64.90 66.49 8.47 o -7 9 3 10201.18 10794.76 180.50 o -5 9 3 16932.43 18945.90 247.90 o -3 9 3 17474.93 17605.22 214.22 o -1 9 3 17155.25 15466.71 200.75 o 1 9 3 15396.02 12870.71 202.57 o -6 10 3 2372.63 2710.44 71.51 o -4 10 3 3065.52 3106.21 70.79 o -2 10 3 2603.15 2318.48 57.94 o 0 10 3 2727.81 2571.79 63.91 o -3 11 3 2.07 -22.44 30.49 o -1 11 3 0.38 -11.86 32.18 o -10 0 4 16756.27 16307.84 176.95 o -8 0 4 22515.51 23727.18 182.74 o -6 0 4 44137.54 50138.22 239.69 o -4 0 4 62030.91 75107.72 275.34 o -2 0 4 43443.77 49568.99 220.19 o 0 0 4 44047.74 50463.18 239.34 o 2 0 4 28900.64 32224.52 214.39 o 4 0 4 12097.96 12580.50 152.14 o -9 1 4 587.91 614.43 21.20 o -7 1 4 403.52 392.13 11.45 o -5 1 4 3153.13 3500.01 59.47 o -3 1 4 801.41 735.05 21.66 o -1 1 4 258.18 322.93 8.48 o 1 1 4 1361.67 1687.92 46.33 o 3 1 4 103.01 104.61 6.78 o -10 2 4 643.74 619.52 23.32 o -8 2 4 156.85 181.30 7.20 o -6 2 4 1017.24 1015.99 26.33 o -4 2 4 1925.12 1892.81 49.01 o -2 2 4 103.15 179.60 7.20 o 0 2 4 833.70 971.25 26.32 o 2 2 4 581.62 668.33 20.36 o 4 2 4 17.87 21.60 7.20 o -9 3 4 3809.34 3625.81 83.31 o -7 3 4 5566.06 5196.63 85.54 o -5 3 4 12553.43 12134.11 124.48 o -3 3 4 10621.95 11163.32 198.48 o -1 3 4 8795.37 8730.17 111.77 o 1 3 4 9420.97 10168.12 121.13 o 3 3 4 4235.63 4233.65 87.23 o -8 4 4 9312.41 9252.20 126.03 o -6 4 4 12714.14 12273.79 134.62 o -4 4 4 14915.40 14715.86 173.11 o -2 4 4 18745.71 15628.41 207.62 o 0 4 4 12581.19 13648.72 145.92 o 2 4 4 8126.79 8359.49 121.33 o -9 5 4 2378.61 2210.64 50.66 o -7 5 4 4117.20 4027.61 86.86 o -5 5 4 4669.34 4428.64 93.53 o -3 5 4 5525.03 5215.06 126.96 o -1 5 4 4831.77 3928.96 95.28 o 1 5 4 2861.31 2929.20 75.06 o 3 5 4 1943.37 1894.14 47.20 o -8 6 4 497.05 485.39 13.99 o -6 6 4 723.40 766.15 22.91 o -4 6 4 691.39 713.58 19.94 o -2 6 4 480.43 389.23 16.96 o 0 6 4 318.42 299.19 11.02 o 2 6 4 186.55 184.27 10.59 o -7 7 4 15321.32 15548.07 195.55 o -5 7 4 22511.82 22472.20 255.78 o -3 7 4 23103.06 22303.83 252.07 o -1 7 4 20296.15 17678.16 238.41 o 1 7 4 16297.60 15943.01 204.71 o -6 8 4 429.12 885.87 22.04 o -4 8 4 530.88 623.26 17.38 o -2 8 4 135.84 105.89 10.17 o 0 8 4 265.12 264.81 12.71 o -5 9 4 102.16 136.38 15.25 o -3 9 4 422.14 432.33 13.99 o -1 9 4 507.90 512.95 15.26 o -4 10 4 1446.94 1751.84 54.80 o -2 10 4 782.21 580.26 17.39 o -9 1 5 170.80 172.41 8.47 o -7 1 5 227.68 234.30 7.20 o -5 1 5 766.01 783.80 24.61 o -3 1 5 715.35 668.71 19.09 o -1 1 5 548.04 661.10 18.66 o 1 1 5 725.29 817.37 24.18 o -10 2 5 10016.87 9469.25 141.89 o -8 2 5 19610.45 20467.62 184.46 o -6 2 5 25433.72 26770.51 195.70 o -4 2 5 26457.74 24941.57 239.96 o -2 2 5 28910.72 29395.81 217.11 o 0 2 5 19586.22 23264.85 189.94 o 2 2 5 11331.16 12695.45 155.37 o -9 3 5 2561.29 2503.48 72.40 o -7 3 5 4765.72 4712.45 87.00 o -5 3 5 3045.25 2906.43 76.00 o -3 3 5 3943.86 3414.96 86.47 o -1 3 5 3945.60 4248.84 86.83 o 1 3 5 1267.66 1374.27 38.22 o -8 4 5 1828.79 1787.81 43.80 o -6 4 5 1443.55 1414.03 39.53 o -4 4 5 658.59 674.46 20.36 o -2 4 5 1877.09 1625.03 50.21 o 0 4 5 649.60 722.23 20.36 o -9 5 5 7920.50 7508.52 133.53 o -7 5 5 14533.17 13912.19 172.58 o -5 5 5 12857.02 12910.69 189.75 o -3 5 5 15891.89 12899.51 223.32 o -1 5 5 15657.40 15440.64 194.63 o 1 5 5 7782.72 8009.68 135.25 o -8 6 5 408.30 403.90 13.14 o -6 6 5 1096.39 1094.49 37.79 o -4 6 5 2268.06 2212.55 70.26 o -2 6 5 747.82 571.40 18.66 o 0 6 5 1139.18 1935.84 53.49 o -7 7 5 877.55 886.30 29.27 o -5 7 5 2440.72 2666.36 74.53 o -3 7 5 1730.46 1547.18 45.49 o -1 7 5 925.22 874.10 23.34 o -6 8 5 0.99 -5.50 14.40 o -4 8 5 32.45 44.89 13.13 o -2 8 5 86.97 118.16 13.98 o -5 9 5 11801.52 12107.75 217.50 o -3 9 5 11145.74 9788.99 181.67 o -8 0 6 17285.47 17752.73 178.69 o -6 0 6 22855.05 24974.95 200.59 o -4 0 6 29729.35 25571.61 343.12 o -2 0 6 19136.14 21382.88 191.12 o 0 0 6 14635.90 16313.58 177.38 o -9 1 6 1178.93 1263.43 38.21 o -7 1 6 404.81 414.94 11.87 o -5 1 6 1560.99 1561.32 37.41 o -3 1 6 952.77 1095.43 31.83 o -1 1 6 116.53 134.69 7.20 o -8 2 6 325.45 342.39 10.59 o -6 2 6 433.08 417.10 14.41 o -4 2 6 1189.80 1200.98 37.37 o -2 2 6 176.19 164.78 9.32 o 0 2 6 189.53 242.73 8.90 o -9 3 6 3056.00 3080.89 83.97 o -7 3 6 3043.08 2896.39 78.47 o -5 3 6 5580.10 5510.09 132.60 o -3 3 6 5124.28 4643.75 118.72 o -1 3 6 3094.14 3371.73 85.27 o -8 4 6 6214.08 6184.21 121.05 o -6 4 6 7867.80 7805.31 146.60 o -4 4 6 7014.89 6092.15 182.93 o -2 4 6 7457.73 7315.57 140.37 o -7 5 6 3149.31 3031.79 66.95 o -5 5 6 3011.87 3083.51 92.95 o -3 5 6 2715.49 2302.78 74.13 o -6 6 6 725.26 742.63 19.93 o -4 6 6 610.80 594.04 22.47 o -2 6 6 371.39 312.32 15.68 o -5 7 6 12861.80 13099.74 244.96 o -7 1 7 31.04 57.59 7.62 o -5 1 7 155.55 157.15 15.25 o -6 2 7 13629.24 12691.94 181.34 o -4 2 7 11303.00 10225.11 188.68 o -5 3 7 2191.36 2585.43 72.33 o