#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014100.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_2014100_Fobs loop_ _publ_author_name 'Schwendtner, Karolina' 'Kolitsch, Uwe' _publ_section_title ; Alkali scandium arsenates. I. The framework structures of KSc(HAsO~4~)~2~ and RbScAs~2~O~7~ ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i79 _journal_page_last i83 _journal_volume 60 _journal_year 2004 _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 109.370 _cell_angle_gamma 90.000 _cell_length_a 8.3490 _cell_length_b 10.5900 _cell_length_c 9.1890 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.6604 _[local]_cod_data_source_file bc1052Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kscas (ex-r7) in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.87 _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 63202.77 59340.44 1280.47 o 4 0 0 43780.95 43424.98 446.14 o 6 0 0 1526.74 1514.15 17.36 o 8 0 0 2595.40 2650.08 37.21 o 10 0 0 143.96 158.48 17.69 o 1 1 0 9078.41 8662.05 334.24 o 3 1 0 287.79 340.73 3.62 o 5 1 0 22967.35 22499.62 157.42 o 7 1 0 8944.84 9097.80 72.20 o 9 1 0 6016.00 6150.23 71.35 o 11 1 0 1132.18 1040.18 32.74 o 0 2 0 3024.31 2709.53 27.87 o 2 2 0 1342.34 1491.81 16.85 o 4 2 0 1006.28 965.50 8.14 o 6 2 0 12.84 30.69 1.61 o 8 2 0 42.65 44.53 3.71 o 10 2 0 4.12 9.09 7.38 o 1 3 0 11943.23 11327.63 81.66 o 3 3 0 3656.81 3716.83 40.70 o 5 3 0 703.45 674.87 7.01 o 7 3 0 33.87 51.22 18.22 o 9 3 0 2327.33 2269.36 35.15 o 11 3 0 409.46 389.11 19.26 o 0 4 0 8689.91 7803.87 92.43 o 2 4 0 1277.84 1506.15 11.58 o 4 4 0 22605.90 22480.40 275.42 o 6 4 0 2205.97 2139.08 28.86 o 8 4 0 1678.73 1685.25 28.04 o 10 4 0 270.42 255.30 11.51 o 1 5 0 6293.68 6608.00 43.87 o 3 5 0 4746.47 4786.78 61.33 o 5 5 0 11126.97 11228.50 118.74 o 7 5 0 7262.83 7378.53 87.72 o 9 5 0 8774.63 8937.12 121.20 o 11 5 0 4423.93 4497.76 83.38 o 0 6 0 12806.44 12358.63 117.74 o 2 6 0 35700.06 36387.39 243.57 o 4 6 0 14126.60 13593.45 143.97 o 6 6 0 9809.68 9787.65 112.61 o 8 6 0 651.57 672.70 17.24 o 10 6 0 139.87 136.08 10.50 o 1 7 0 4918.54 5040.42 34.84 o 3 7 0 1657.74 1717.47 15.27 o 5 7 0 1278.17 1275.43 20.71 o 7 7 0 1094.99 1093.76 20.68 o 9 7 0 286.93 266.97 10.46 o 0 8 0 23783.70 24157.40 239.37 o 2 8 0 1372.48 1369.98 11.89 o 4 8 0 4317.54 4218.79 38.58 o 6 8 0 72.48 68.62 7.78 o 8 8 0 155.73 148.01 12.38 o 10 8 0 180.36 141.77 15.87 o 1 9 0 199.31 206.38 7.96 o 3 9 0 1135.74 1127.29 14.87 o 5 9 0 3302.43 3290.93 39.87 o 7 9 0 3845.48 3919.17 72.67 o 9 9 0 2566.13 2673.09 70.08 o 0 10 0 7616.48 7762.06 85.57 o 2 10 0 18602.38 19226.75 160.19 o 4 10 0 1963.19 1992.86 23.19 o 6 10 0 2365.21 2365.38 34.06 o 8 10 0 6.55 8.70 13.42 o 1 11 0 305.44 308.74 9.20 o 3 11 0 8966.53 8922.50 103.15 o 5 11 0 2335.41 2262.29 52.42 o 7 11 0 6590.76 6688.56 141.31 o 0 12 0 1342.18 1279.60 38.23 o 2 12 0 5272.46 5293.32 60.72 o 4 12 0 570.83 566.46 14.86 o 6 12 0 1003.45 982.13 28.56 o 1 13 0 18.03 14.47 7.96 o 3 13 0 551.92 518.85 13.84 o 5 13 0 196.44 179.40 12.34 o 0 14 0 768.70 736.84 19.13 o 2 14 0 6651.37 6690.33 116.89 o 4 14 0 776.34 765.41 20.45 o 1 15 0 471.87 427.84 13.40 o 3 15 0 1487.99 1487.19 36.65 o 0 16 0 1859.51 1756.24 52.69 o -11 1 1 3747.32 3800.78 90.97 o -9 1 1 1036.40 1020.30 13.62 o -7 1 1 6597.69 6593.88 54.17 o -5 1 1 1244.09 1244.33 19.30 o -3 1 1 3878.69 3531.74 26.42 o -1 1 1 13614.12 13057.17 122.50 o 1 1 1 280.89 274.37 2.50 o 3 1 1 1808.20 1487.76 11.53 o 5 1 1 832.87 896.64 11.50 o 7 1 1 4418.97 4496.09 41.65 o 9 1 1 531.53 517.08 14.33 o 11 1 1 2014.87 1941.76 52.82 o -12 2 1 87.94 75.54 14.43 o -10 2 1 5005.19 5077.28 115.82 o -8 2 1 3065.43 3070.02 28.82 o -6 2 1 37064.83 37338.75 272.70 o -4 2 1 6759.17 6350.39 111.12 o -2 2 1 85189.58 83010.66 1135.17 o 0 2 1 14719.60 13982.48 106.07 o 2 2 1 25601.42 24607.45 559.46 o 4 2 1 212.49 252.64 3.25 o 6 2 1 3.91 14.80 1.86 o 8 2 1 3967.49 3913.20 52.56 o 10 2 1 492.40 452.53 27.95 o -11 3 1 2850.60 2893.97 73.49 o -9 3 1 627.91 600.41 12.64 o -7 3 1 2681.99 2734.37 28.32 o -5 3 1 580.28 585.23 6.46 o -3 3 1 12.17 62.83 3.54 o -1 3 1 40907.09 39328.55 294.04 o 1 3 1 41680.74 41031.76 397.53 o 3 3 1 53707.54 53503.95 964.57 o 5 3 1 30297.69 30256.89 288.76 o 7 3 1 19876.98 20584.44 598.68 o 9 3 1 4278.42 4379.90 62.72 o 11 3 1 2411.57 2505.09 66.36 o -10 4 1 517.01 486.39 19.64 o -8 4 1 5152.42 5297.71 62.02 o -6 4 1 5503.25 5453.26 69.46 o -4 4 1 13653.95 13718.11 165.43 o -2 4 1 2763.85 2440.04 22.20 o 0 4 1 11217.21 11040.25 87.88 o 2 4 1 3340.10 3299.32 41.39 o 4 4 1 1160.39 1183.88 10.02 o 6 4 1 57.86 69.60 3.69 o 8 4 1 13.46 30.84 8.31 o 10 4 1 753.67 742.92 19.03 o -11 5 1 30.52 20.69 8.50 o -9 5 1 803.57 787.62 22.65 o -7 5 1 949.92 950.12 22.65 o -5 5 1 5528.03 5494.47 63.97 o -3 5 1 2762.07 2851.10 20.66 o -1 5 1 5236.40 5000.32 61.97 o 1 5 1 46.53 53.08 1.50 o 3 5 1 5993.45 5801.34 69.22 o 5 5 1 273.61 247.19 6.72 o 7 5 1 735.95 691.70 15.90 o 9 5 1 420.69 391.98 24.77 o -10 6 1 1744.90 1869.83 40.35 o -8 6 1 283.26 252.94 9.55 o -6 6 1 11674.20 11386.73 142.33 o -4 6 1 1435.21 1441.18 13.26 o -2 6 1 21794.03 21406.86 145.64 o 0 6 1 37.42 53.45 1.75 o 2 6 1 2175.55 2051.50 15.04 o 4 6 1 158.55 156.23 8.49 o 6 6 1 980.48 958.05 14.13 o 8 6 1 844.49 805.46 17.86 o 10 6 1 54.41 66.94 12.48 o -9 7 1 3907.85 3918.19 83.48 o -7 7 1 3611.32 3609.99 96.26 o -5 7 1 2.41 17.16 3.09 o -3 7 1 134.93 138.39 3.54 o -1 7 1 2776.02 2864.22 20.52 o 1 7 1 4435.94 4446.17 33.70 o 3 7 1 10793.20 11077.90 94.16 o 5 7 1 8135.48 8108.85 94.59 o 7 7 1 5188.61 5231.93 71.98 o 9 7 1 2425.25 2417.04 86.95 o -10 8 1 1113.86 1119.61 49.02 o -8 8 1 6563.31 6854.30 112.45 o -6 8 1 4580.62 4572.54 59.55 o -4 8 1 26918.44 27088.65 233.41 o -2 8 1 14648.57 14930.15 114.93 o 0 8 1 20937.61 21375.34 146.89 o 2 8 1 2506.59 2485.54 23.04 o 4 8 1 1705.31 1648.87 16.99 o 6 8 1 399.46 367.76 33.79 o 8 8 1 675.18 654.03 35.38 o -9 9 1 2452.06 2564.00 68.32 o -7 9 1 318.27 323.56 10.72 o -5 9 1 698.56 685.16 11.00 o -3 9 1 7446.37 7487.60 64.07 o -1 9 1 88.74 83.23 2.62 o 1 9 1 11453.08 11805.66 92.08 o 3 9 1 5540.35 5525.53 51.64 o 5 9 1 10163.62 10193.61 114.39 o 7 9 1 1853.50 1923.04 34.68 o 9 9 1 3975.44 4196.04 108.63 o -8 10 1 590.89 590.86 23.42 o -6 10 1 246.92 247.24 9.82 o -4 10 1 1651.33 1617.87 19.12 o -2 10 1 641.15 632.86 6.85 o 0 10 1 41.38 50.34 3.12 o 2 10 1 749.37 740.65 9.38 o 4 10 1 572.75 533.92 28.31 o 6 10 1 232.55 214.90 9.11 o 8 10 1 681.66 653.12 22.53 o -7 11 1 89.77 86.87 11.25 o -5 11 1 111.97 112.31 6.46 o -3 11 1 475.69 461.64 11.32 o -1 11 1 1915.51 1863.20 22.11 o 1 11 1 4186.94 4225.41 47.97 o 3 11 1 2857.88 2852.45 32.54 o 5 11 1 3382.92 3477.66 48.11 o 7 11 1 1979.49 1927.83 44.02 o -8 12 1 5275.14 5471.32 188.59 o -6 12 1 2247.04 2279.04 52.41 o -4 12 1 10582.33 10669.08 131.35 o -2 12 1 1686.91 1678.89 21.78 o 0 12 1 7886.20 7853.19 86.84 o 2 12 1 879.40 906.71 16.29 o 4 12 1 1069.44 1028.54 18.89 o 6 12 1 310.35 268.72 13.28 o -7 13 1 9.14 28.06 18.03 o -5 13 1 2183.66 2139.26 52.33 o -3 13 1 1308.37 1259.89 23.71 o -1 13 1 112.24 118.65 6.54 o 1 13 1 6701.04 6908.68 75.29 o 3 13 1 2494.64 2481.54 37.94 o 5 13 1 5794.82 5857.37 115.19 o -6 14 1 754.91 704.04 29.57 o -4 14 1 3055.90 2935.43 62.38 o -2 14 1 1445.87 1371.29 48.50 o 0 14 1 3687.38 3763.53 44.56 o 2 14 1 947.62 930.14 22.47 o 4 14 1 210.75 195.50 13.33 o -3 15 1 3.19 -9.63 9.63 o -1 15 1 590.07 568.86 13.77 o 1 15 1 0.16 7.47 9.48 o 3 15 1 155.88 162.80 13.59 o -12 0 2 6372.17 6508.28 215.40 o -10 0 2 787.51 712.36 18.76 o -8 0 2 13652.92 13981.64 158.56 o -6 0 2 1396.25 1351.51 16.29 o -4 0 2 20008.41 20166.59 209.15 o -2 0 2 486.31 624.30 7.08 o 0 0 2 3892.98 4602.46 52.20 o 2 0 2 18.69 77.47 2.12 o 4 0 2 1382.45 1306.76 14.17 o 6 0 2 32586.66 33984.97 378.51 o 8 0 2 8162.42 8161.98 139.72 o 10 0 2 13385.62 14022.95 440.68 o -11 1 2 4.69 15.40 7.88 o -9 1 2 216.26 217.48 5.34 o -7 1 2 6152.07 6161.96 59.54 o -5 1 2 203.52 195.10 2.97 o -3 1 2 6225.85 5515.01 40.66 o -1 1 2 20828.47 20733.94 343.64 o 1 1 2 62854.53 60558.07 701.71 o 3 1 2 24556.35 25059.23 169.63 o 5 1 2 15647.11 15956.41 240.79 o 7 1 2 1133.96 1137.39 12.64 o 9 1 2 2662.78 2624.78 44.07 o 11 1 2 317.93 305.79 24.94 o -12 2 2 373.52 376.30 18.32 o -10 2 2 1144.21 1139.14 19.65 o -8 2 2 1766.49 1728.79 17.28 o -6 2 2 9247.31 9341.32 70.37 o -4 2 2 7714.98 7463.63 54.55 o -2 2 2 2889.77 2875.67 22.13 o 0 2 2 1145.08 1124.30 9.78 o 2 2 2 4700.46 4611.84 33.31 o 4 2 2 416.50 387.84 5.31 o 6 2 2 177.97 173.54 5.31 o 8 2 2 1182.26 1133.64 18.02 o 10 2 2 130.11 116.50 12.88 o -11 3 2 71.76 64.66 8.15 o -9 3 2 3049.21 3032.19 41.82 o -7 3 2 1130.65 1158.12 20.36 o -5 3 2 181.02 218.29 8.14 o -3 3 2 26905.94 27254.20 188.60 o -1 3 2 5145.36 5860.93 61.04 o 1 3 2 665.79 454.12 6.73 o 3 3 2 254.57 275.00 4.60 o 5 3 2 3621.02 3515.02 30.85 o 7 3 2 262.79 248.36 4.48 o 9 3 2 1274.07 1216.22 24.40 o -12 4 2 3991.16 4131.48 101.32 o -10 4 2 2906.17 2964.30 62.00 o -8 4 2 26245.16 26626.56 300.99 o -6 4 2 8417.55 8388.41 86.38 o -4 4 2 31613.75 32206.42 222.76 o -2 4 2 6705.44 6664.63 49.01 o 0 4 2 1750.06 1342.13 10.77 o 2 4 2 5186.23 5278.27 39.10 o 4 4 2 379.53 382.39 4.08 o 6 4 2 4349.78 4359.09 50.06 o 8 4 2 65.00 62.03 7.10 o 10 4 2 4851.49 4966.93 90.67 o -11 5 2 78.56 70.75 9.29 o -9 5 2 331.69 326.32 9.59 o -7 5 2 2183.98 2214.27 30.92 o -5 5 2 7308.74 7060.52 63.71 o -3 5 2 33534.47 34014.58 240.78 o -1 5 2 29419.16 29090.02 206.13 o 1 5 2 24092.35 24595.13 175.16 o 3 5 2 16558.66 16292.76 137.60 o 5 5 2 14478.62 14562.45 246.75 o 7 5 2 2100.76 2057.04 44.27 o 9 5 2 900.26 877.86 19.13 o -10 6 2 5306.98 5491.47 92.94 o -8 6 2 2769.07 2698.03 39.60 o -6 6 2 7736.83 7597.64 88.29 o -4 6 2 1675.85 1605.25 13.70 o -2 6 2 3571.58 3577.35 27.16 o 0 6 2 228.99 266.93 8.67 o 2 6 2 2316.06 2308.59 17.27 o 4 6 2 8427.37 8362.57 149.02 o 6 6 2 2487.11 2462.43 34.76 o 8 6 2 5683.70 5786.95 82.29 o 10 6 2 1799.86 1775.89 44.57 o -11 7 2 1591.13 1541.54 40.06 o -9 7 2 261.83 235.24 12.22 o -7 7 2 1102.88 1098.69 21.24 o -5 7 2 8076.11 7919.39 109.79 o -3 7 2 3430.73 3271.37 37.78 o -1 7 2 9285.89 9400.64 120.07 o 1 7 2 213.08 237.27 11.50 o 3 7 2 1983.03 2078.11 23.38 o 5 7 2 66.36 59.27 4.24 o 7 7 2 3006.84 2980.45 47.59 o 9 7 2 145.47 119.94 11.78 o -10 8 2 449.05 401.05 15.51 o -8 8 2 811.09 782.46 17.61 o -6 8 2 609.33 556.04 9.52 o -4 8 2 906.71 916.45 11.15 o -2 8 2 231.42 227.01 3.37 o 0 8 2 395.27 366.17 4.73 o 2 8 2 212.85 233.47 4.42 o 4 8 2 1.77 5.03 2.83 o 6 8 2 4141.22 4121.09 56.70 o 8 8 2 311.14 315.33 15.57 o -9 9 2 48.34 47.25 10.01 o -7 9 2 239.54 216.37 9.92 o -5 9 2 1386.53 1327.77 16.41 o -3 9 2 4636.76 4503.41 38.64 o -1 9 2 9834.95 10002.89 138.63 o 1 9 2 11430.02 11617.40 97.23 o 3 9 2 8616.58 8743.01 80.12 o 5 9 2 4093.08 4050.06 55.84 o 7 9 2 1404.86 1402.12 34.69 o 9 9 2 390.47 362.36 31.31 o -8 10 2 3188.88 3301.14 73.26 o -6 10 2 12678.02 12422.96 192.75 o -4 10 2 4219.67 4235.66 45.29 o -2 10 2 8037.29 7917.67 66.51 o 0 10 2 971.44 936.92 11.25 o 2 10 2 556.65 537.52 8.14 o 4 10 2 2400.16 2358.73 35.28 o 6 10 2 1252.28 1239.43 23.53 o 8 10 2 6625.80 6903.20 146.16 o -9 11 2 1894.39 1980.30 55.55 o -7 11 2 29.75 50.74 10.85 o -5 11 2 3611.37 3542.28 51.77 o -3 11 2 633.20 615.73 9.75 o -1 11 2 8397.35 8409.58 94.08 o 1 11 2 5995.51 5989.24 69.81 o 3 11 2 13205.31 13257.04 140.65 o 5 11 2 2245.00 2218.19 33.81 o 7 11 2 4154.35 4271.24 87.17 o -8 12 2 15.23 27.02 13.17 o -6 12 2 741.05 720.30 20.87 o -4 12 2 10.01 14.21 6.72 o -2 12 2 342.68 315.03 8.66 o 0 12 2 8.83 24.26 4.75 o 2 12 2 18.22 25.85 4.83 o 4 12 2 571.24 557.39 13.45 o 6 12 2 81.78 78.64 11.85 o -7 13 2 17.66 20.93 18.92 o -5 13 2 330.86 290.42 14.20 o -3 13 2 55.46 49.34 5.86 o -1 13 2 601.30 560.18 11.23 o 1 13 2 147.68 133.16 7.13 o 3 13 2 429.28 398.41 13.34 o 5 13 2 2.83 26.82 11.16 o -6 14 2 4868.75 4795.08 136.20 o -4 14 2 388.03 359.29 17.08 o -2 14 2 1138.96 1128.32 21.27 o 0 14 2 503.93 456.92 10.72 o 2 14 2 40.30 42.14 7.90 o 4 14 2 2174.25 2206.49 49.79 o -3 15 2 2225.15 2164.49 47.93 o -1 15 2 7402.36 7619.55 112.58 o 1 15 2 3067.68 3089.93 56.86 o 3 15 2 4447.41 4486.39 92.99 o -11 1 3 59.39 34.94 8.71 o -9 1 3 4043.69 4025.37 43.60 o -7 1 3 4710.78 4687.79 39.12 o -5 1 3 28100.22 28129.06 200.15 o -3 1 3 35187.24 37137.25 316.69 o -1 1 3 52684.05 49951.56 525.17 o 1 1 3 7634.49 7557.90 55.21 o 3 1 3 14773.14 14598.15 105.19 o 5 1 3 498.28 485.15 20.52 o 7 1 3 939.45 900.33 14.62 o 9 1 3 854.58 808.42 18.14 o -12 2 3 1242.57 1184.45 33.41 o -10 2 3 9859.83 10204.83 125.38 o -8 2 3 1442.60 1420.03 14.77 o -6 2 3 4901.24 5081.18 38.39 o -4 2 3 1.83 20.47 3.01 o -2 2 3 31.80 55.73 1.25 o 0 2 3 20646.33 20466.13 153.96 o 2 2 3 2893.93 2705.14 20.11 o 4 2 3 35381.35 37049.20 447.04 o 6 2 3 4565.82 4640.81 122.78 o 8 2 3 14681.86 15405.84 213.28 o 10 2 3 1315.33 1258.35 39.04 o -11 3 3 90.73 97.59 9.02 o -9 3 3 4408.90 4523.02 107.83 o -7 3 3 5602.54 5548.19 50.51 o -5 3 3 13478.34 13774.05 112.88 o -3 3 3 7253.11 7202.26 54.01 o -1 3 3 11901.44 11477.48 93.75 o 1 3 3 6165.06 6213.94 69.89 o 3 3 3 14312.04 14415.70 101.46 o 5 3 3 12.63 26.57 2.55 o 7 3 3 69.13 65.20 3.87 o 9 3 3 2036.55 2055.54 35.19 o -12 4 3 2234.43 2104.10 67.20 o -10 4 3 1389.91 1363.96 22.49 o -8 4 3 3001.58 3003.66 36.08 o -6 4 3 1141.14 1070.40 24.78 o -4 4 3 1206.14 1340.30 11.38 o -2 4 3 1359.07 1499.35 13.07 o 0 4 3 5245.89 5391.32 43.65 o 2 4 3 12906.06 13377.08 126.20 o 4 4 3 3254.96 3217.21 28.04 o 6 4 3 6429.72 6563.27 119.90 o 8 4 3 1976.02 1978.69 37.89 o 10 4 3 1770.00 1813.42 51.29 o -11 5 3 760.78 730.56 27.42 o -9 5 3 276.27 262.28 9.62 o -7 5 3 2884.81 2829.75 75.14 o -5 5 3 1202.82 1098.99 10.20 o -3 5 3 4834.84 4687.50 47.46 o 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