#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:56:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180810 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/41/2014101.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_2014101_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 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.450 _cell_angle_gamma 90.000 _cell_length_a 7.8370 _cell_length_b 10.6250 _cell_length_c 8.7780 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.6600 _cod_data_source_file bc1052IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' rbscdias in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.79 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1029.44 1027.68 17.27 o 2 0 0 2588.78 2521.81 30.25 o 3 0 0 44846.53 42721.09 417.77 o 4 0 0 7320.44 7596.96 88.76 o 5 0 0 2429.83 2489.21 36.64 o 6 0 0 2627.98 2551.34 45.25 o 7 0 0 10410.54 10598.31 151.40 o 8 0 0 407.17 372.29 30.13 o 9 0 0 2142.29 2054.39 81.83 o 10 0 0 7233.99 7816.54 194.17 o 11 0 0 39.73 118.34 64.55 o 1 1 0 5258.77 5055.55 110.21 o 2 1 0 4206.58 4037.50 32.16 o 3 1 0 11593.38 11697.05 90.86 o 4 1 0 260.96 272.47 6.72 o 5 1 0 11122.38 11086.97 88.88 o 6 1 0 9712.92 9975.33 94.01 o 7 1 0 1306.33 1256.37 25.88 o 8 1 0 1461.75 1399.48 36.54 o 9 1 0 1339.81 1308.86 43.36 o 10 1 0 3485.84 3774.26 83.01 o 11 1 0 227.51 219.81 44.71 o 0 2 0 27.23 58.10 4.56 o 1 2 0 554.50 584.80 8.62 o 2 2 0 456.97 520.57 18.30 o 3 2 0 7403.87 7844.11 60.38 o 4 2 0 9.32 16.14 5.53 o 5 2 0 228.51 229.03 8.76 o 6 2 0 62.45 68.28 7.47 o 7 2 0 16.14 33.16 15.06 o 8 2 0 4234.14 4176.61 76.42 o 9 2 0 498.82 444.26 47.34 o 10 2 0 77.26 133.67 36.42 o 11 2 0 1033.49 992.93 59.36 o 1 3 0 44158.36 43473.60 456.91 o 2 3 0 10006.69 9755.36 81.52 o 3 3 0 71.28 61.48 8.61 o 4 3 0 11051.42 10927.79 84.61 o 5 3 0 1261.75 1280.76 18.30 o 6 3 0 4757.44 4671.46 53.39 o 7 3 0 3.15 -0.72 7.70 o 8 3 0 787.64 771.41 35.51 o 9 3 0 2903.41 2814.46 67.46 o 10 3 0 2154.06 1996.23 84.44 o 11 3 0 833.86 800.93 58.58 o 0 4 0 46658.61 44032.49 639.80 o 1 4 0 3776.11 3950.37 33.20 o 2 4 0 2172.78 2377.32 48.51 o 3 4 0 13886.22 13518.14 107.42 o 4 4 0 786.42 787.76 12.87 o 5 4 0 103.64 96.04 7.16 o 6 4 0 427.23 470.95 13.44 o 7 4 0 4463.31 4447.02 94.87 o 8 4 0 126.65 102.09 17.45 o 9 4 0 1783.63 1713.60 155.02 o 10 4 0 3688.25 3606.88 165.90 o 11 4 0 405.70 415.46 102.21 o 1 5 0 2900.78 2979.11 27.46 o 2 5 0 16804.16 16639.33 132.62 o 3 5 0 2127.26 2114.46 25.77 o 4 5 0 702.93 721.31 15.93 o 5 5 0 10964.61 10938.84 114.30 o 6 5 0 1612.13 1551.69 23.56 o 7 5 0 32.53 41.49 10.33 o 8 5 0 643.95 573.10 36.17 o 9 5 0 37.40 21.75 81.76 o 10 5 0 688.43 645.21 57.59 o 0 6 0 3169.95 3345.00 40.94 o 1 6 0 2341.85 2306.79 23.29 o 2 6 0 3761.08 3841.46 43.15 o 3 6 0 27.51 16.02 6.72 o 4 6 0 2764.77 2712.77 42.34 o 5 6 0 4279.10 4143.32 136.94 o 6 6 0 411.69 421.68 18.07 o 7 6 0 45.88 9.78 16.53 o 8 6 0 7155.03 7103.28 145.25 o 9 6 0 299.74 164.42 35.43 o 10 6 0 640.20 613.08 68.87 o 1 7 0 28075.65 28796.75 277.36 o 2 7 0 17552.35 17870.17 150.49 o 3 7 0 28.03 15.57 12.86 o 4 7 0 8018.36 7934.17 103.92 o 5 7 0 1237.42 1182.62 52.75 o 6 7 0 1083.72 1108.13 29.42 o 7 7 0 131.13 113.31 18.97 o 8 7 0 760.75 699.62 88.24 o 9 7 0 570.62 618.01 172.16 o 10 7 0 221.68 179.85 49.43 o 0 8 0 28.48 33.25 10.76 o 1 8 0 3754.16 3858.81 38.33 o 2 8 0 5909.34 5876.98 61.14 o 3 8 0 1199.67 1243.78 32.70 o 4 8 0 2642.53 2577.07 103.41 o 5 8 0 314.43 274.81 32.28 o 6 8 0 5812.20 6033.34 90.74 o 7 8 0 428.07 393.22 29.41 o 8 8 0 78.74 23.85 35.15 o 9 8 0 3144.00 3182.02 160.47 o 1 9 0 17.64 26.99 8.26 o 2 9 0 6058.34 6131.15 70.21 o 3 9 0 2205.62 2215.06 52.40 o 4 9 0 2354.94 2316.14 54.26 o 5 9 0 2494.06 2525.27 74.83 o 6 9 0 0.55 30.55 39.80 o 7 9 0 3348.32 3489.99 79.71 o 8 9 0 311.64 251.18 41.82 o 9 9 0 1983.14 1925.79 87.29 o 0 10 0 4613.33 4771.41 87.67 o 1 10 0 7197.84 7224.09 98.25 o 2 10 0 5450.10 5407.20 70.92 o 3 10 0 2022.57 2091.77 48.08 o 4 10 0 344.22 365.88 28.79 o 5 10 0 4.41 18.98 24.68 o 6 10 0 884.50 843.91 39.29 o 7 10 0 153.16 85.15 42.34 o 8 10 0 3328.68 3686.67 127.57 o 1 11 0 585.71 571.84 20.50 o 2 11 0 2.14 -4.56 16.88 o 3 11 0 285.33 292.24 25.87 o 4 11 0 20.83 38.47 38.73 o 5 11 0 47.92 35.56 31.31 o 6 11 0 11.41 17.71 28.26 o 7 11 0 70.86 113.15 37.02 o 8 11 0 90.26 31.89 98.97 o 0 12 0 1599.47 1544.99 63.06 o 1 12 0 5075.01 5220.06 94.49 o 2 12 0 2153.50 2168.80 55.79 o 3 12 0 1016.43 983.35 45.20 o 4 12 0 1135.12 1318.21 125.92 o 5 12 0 0.16 14.24 35.32 o 6 12 0 1170.20 1188.29 64.57 o 7 12 0 34.38 12.91 81.76 o 1 13 0 261.94 205.46 36.58 o 2 13 0 3807.32 3912.76 103.07 o 3 13 0 1505.79 1489.16 63.05 o 4 13 0 1639.12 1767.30 73.82 o 5 13 0 1168.17 1009.86 89.33 o 6 13 0 28.25 70.28 50.03 o 0 14 0 54.72 130.11 86.06 o 1 14 0 3147.93 3197.82 95.38 o 2 14 0 4004.43 4141.11 117.06 o 3 14 0 201.42 218.58 46.26 o 4 14 0 30.11 46.00 41.82 o 5 14 0 5.57 -29.95 44.57 o 1 15 0 1260.21 1363.32 83.65 o 2 15 0 1202.34 1243.80 74.97 o 3 15 0 418.27 563.75 56.30 o 4 15 0 2095.47 2126.92 104.75 o 0 16 0 775.20 768.40 170.02 o 1 16 0 363.55 357.83 75.31 o -11 1 1 190.75 155.79 42.86 o -10 1 1 381.65 354.87 50.57 o -9 1 1 162.46 134.27 22.82 o -8 1 1 133.22 107.07 17.05 o -7 1 1 971.66 955.60 23.56 o -6 1 1 9294.54 9342.37 97.13 o -5 1 1 236.16 257.40 10.33 o -4 1 1 293.50 270.20 7.61 o -3 1 1 21228.86 20777.27 159.41 o -2 1 1 1267.41 1339.25 21.56 o -1 1 1 26.30 42.65 5.38 o 0 1 1 1008.03 1007.07 12.90 o 1 1 1 8936.11 8486.01 61.42 o 2 1 1 1913.73 1992.38 24.81 o 3 1 1 13271.87 12548.30 93.98 o 4 1 1 10988.77 10919.95 92.22 o 5 1 1 5706.19 5627.35 48.08 o 6 1 1 7032.10 7056.64 64.79 o 7 1 1 2143.52 2031.76 35.77 o 8 1 1 5438.65 5422.22 80.05 o 9 1 1 130.52 119.42 22.82 o 10 1 1 19.34 8.14 28.11 o 11 1 1 1066.72 1071.01 58.58 o -11 2 1 20.29 -15.86 105.43 o -10 2 1 3873.90 4100.98 97.51 o -9 2 1 3030.07 3069.56 66.56 o -8 2 1 444.99 390.57 25.73 o -7 2 1 12188.54 12449.52 171.03 o -6 2 1 384.29 357.86 12.71 o -5 2 1 25113.67 24907.72 204.88 o -4 2 1 31078.14 31244.66 241.79 o -3 2 1 1192.05 1074.98 15.23 o -2 2 1 82823.13 82282.38 615.30 o -1 2 1 910.78 934.28 9.14 o 0 2 1 17119.98 16343.32 132.75 o 1 2 1 29891.91 28940.50 330.20 o 2 2 1 2522.26 2818.05 25.14 o 3 2 1 1879.76 1843.88 18.29 o 4 2 1 3100.98 3140.21 27.32 o 5 2 1 5377.93 5433.56 83.12 o 6 2 1 55.87 70.95 9.12 o 7 2 1 4768.28 4936.09 56.80 o 8 2 1 3760.38 3810.34 76.50 o 9 2 1 200.23 215.81 22.67 o 10 2 1 552.08 524.69 48.62 o 11 2 1 174.32 144.83 54.00 o -11 3 1 57.24 56.04 48.59 o -10 3 1 109.37 86.78 40.32 o -9 3 1 761.16 720.20 45.20 o -8 3 1 1626.22 1551.53 48.63 o -7 3 1 3597.95 3581.86 52.57 o -6 3 1 96.14 99.14 10.74 o -5 3 1 4828.58 4759.23 42.32 o -4 3 1 10238.30 10077.14 81.23 o -3 3 1 65.87 75.86 5.54 o -2 3 1 1592.51 1535.28 28.02 o -1 3 1 1827.83 1736.54 15.25 o 0 3 1 21215.35 20859.12 185.17 o 1 3 1 1887.71 1907.78 16.78 o 2 3 1 2197.62 2337.94 23.72 o 3 3 1 25332.43 25136.18 330.80 o 4 3 1 3480.85 3631.41 34.51 o 5 3 1 514.40 520.84 11.89 o 6 3 1 7869.12 7905.72 87.04 o 7 3 1 363.43 345.72 13.92 o 8 3 1 3232.42 3126.98 62.48 o 9 3 1 31.72 -9.79 30.31 o 10 3 1 216.28 97.93 41.96 o -11 4 1 2.94 -23.23 30.95 o -10 4 1 344.06 253.46 79.62 o -9 4 1 25.14 26.25 26.52 o -8 4 1 5.01 -4.61 20.65 o -7 4 1 240.31 237.72 15.49 o -6 4 1 1526.59 1487.99 55.99 o -5 4 1 19.81 32.06 5.77 o -4 4 1 3766.99 3822.08 36.24 o -3 4 1 74.13 104.39 5.16 o -2 4 1 3913.97 3958.69 33.50 o -1 4 1 200.03 261.41 5.16 o 0 4 1 4923.53 5046.56 41.89 o 1 4 1 4753.74 4262.45 54.06 o 2 4 1 297.00 266.86 7.16 o 3 4 1 6781.10 6609.34 64.18 o 4 4 1 18714.56 19029.36 148.59 o 5 4 1 1015.11 970.27 24.76 o 6 4 1 11504.61 11779.19 120.78 o 7 4 1 4056.67 4076.45 99.16 o 8 4 1 806.49 726.13 30.13 o 9 4 1 2699.69 2610.41 75.38 o 10 4 1 1827.02 1961.81 77.46 o -11 5 1 58.94 29.68 45.18 o -10 5 1 876.59 741.48 118.37 o -9 5 1 2504.95 2475.68 150.76 o -8 5 1 685.39 648.09 25.08 o -7 5 1 249.31 228.16 12.34 o -6 5 1 25329.37 25994.18 265.86 o -5 5 1 3493.08 3549.18 63.60 o -4 5 1 992.16 994.24 15.00 o -3 5 1 49439.44 50536.28 776.21 o -2 5 1 3524.18 3447.58 34.53 o -1 5 1 11777.74 11940.40 91.43 o 0 5 1 10252.97 10227.53 98.83 o 1 5 1 6148.47 6215.40 48.02 o 2 5 1 400.26 455.12 9.80 o 3 5 1 16.35 39.64 8.26 o 4 5 1 9254.93 9232.28 110.36 o 5 5 1 150.81 165.04 24.74 o 6 5 1 805.07 750.90 15.93 o 7 5 1 2669.99 2607.94 62.47 o 8 5 1 1455.63 1381.81 145.32 o 9 5 1 114.53 78.42 37.65 o 10 5 1 11.60 -5.24 26.28 o -10 6 1 221.25 77.92 40.01 o -9 6 1 1292.54 1304.01 86.10 o -8 6 1 2091.92 2166.19 64.60 o -7 6 1 1616.32 1490.61 38.76 o -6 6 1 15.38 8.37 6.72 o -5 6 1 12.60 23.67 6.09 o -4 6 1 674.01 661.36 19.37 o -3 6 1 5207.30 5176.06 76.65 o -2 6 1 9979.50 10042.96 130.04 o -1 6 1 11412.47 11559.39 92.31 o 0 6 1 6509.24 6330.48 53.48 o 1 6 1 15.09 27.49 6.09 o 2 6 1 5109.83 5140.50 49.61 o 3 6 1 3118.94 3169.30 34.27 o 4 6 1 2856.82 2906.85 67.89 o 5 6 1 192.37 165.32 15.92 o 6 6 1 0.60 7.68 14.66 o 7 6 1 10603.94 11340.91 156.24 o 8 6 1 1405.89 1411.54 53.79 o 9 6 1 126.01 93.22 36.70 o 10 6 1 914.78 984.78 65.14 o -10 7 1 88.02 55.20 50.81 o -9 7 1 7.79 57.78 41.31 o -8 7 1 1379.10 1264.53 66.74 o -7 7 1 3673.61 3683.45 99.13 o -6 7 1 293.58 294.63 34.43 o -5 7 1 9695.32 9632.89 121.54 o -4 7 1 6841.97 6856.77 85.10 o -3 7 1 3.30 9.41 7.53 o -2 7 1 7310.84 7376.48 69.18 o -1 7 1 4.46 20.49 12.91 o 0 7 1 3364.08 3418.05 31.92 o 1 7 1 310.79 303.89 8.27 o 2 7 1 14128.63 14397.30 134.33 o 3 7 1 3264.78 3226.00 50.23 o 4 7 1 1966.06 1949.87 34.93 o 5 7 1 9442.92 9552.70 137.06 o 6 7 1 236.22 233.80 26.90 o 7 7 1 1.69 8.61 18.26 o 8 7 1 782.11 794.02 44.45 o 9 7 1 579.44 583.38 61.50 o -10 8 1 1017.57 1007.43 67.71 o -9 8 1 172.78 87.14 122.65 o -8 8 1 1960.06 1924.93 106.58 o -7 8 1 302.45 283.43 24.75 o -6 8 1 715.06 702.53 51.65 o -5 8 1 1849.22 1781.93 60.30 o -4 8 1 11079.54 11225.29 153.01 o -3 8 1 791.88 760.37 14.99 o -2 8 1 173.69 190.27 9.80 o -1 8 1 12168.83 12400.81 101.98 o 0 8 1 17.48 25.15 5.53 o 1 8 1 7416.61 7343.75 68.31 o 2 8 1 731.48 770.40 25.83 o 3 8 1 2741.93 2800.58 53.69 o 4 8 1 5216.18 5155.53 80.15 o 5 8 1 533.75 521.05 24.21 o 6 8 1 9399.46 9823.24 139.08 o 7 8 1 1268.66 1261.94 57.05 o 8 8 1 629.21 593.40 48.62 o 9 8 1 2867.96 2714.40 102.00 o -9 9 1 114.15 83.42 53.79 o -8 9 1 468.59 428.61 77.47 o -7 9 1 341.09 338.62 30.32 o -6 9 1 2942.01 2901.30 72.69 o -5 9 1 1848.98 1754.28 59.44 o -4 9 1 1784.65 1703.97 72.14 o -3 9 1 9110.66 9289.18 110.62 o -2 9 1 1557.80 1494.71 22.69 o -1 9 1 2797.82 2828.15 36.63 o 0 9 1 1412.65 1426.43 41.99 o 1 9 1 143.36 128.58 10.76 o 2 9 1 70.36 58.01 7.61 o 3 9 1 119.72 117.98 24.74 o 4 9 1 78.45 85.87 22.02 o 5 9 1 228.97 294.86 30.50 o 6 9 1 38.68 32.62 67.77 o 7 9 1 86.37 63.45 29.85 o 8 9 1 190.21 195.77 52.72 o 9 9 1 306.61 312.78 60.09 o -9 10 1 95.45 87.08 114.04 o -8 10 1 3524.99 3943.62 137.67 o -7 10 1 749.77 691.07 44.72 o -6 10 1 304.20 341.26 33.06 o -5 10 1 1465.20 1382.32 53.28 o -4 10 1 4611.77 4608.62 101.30 o -3 10 1 996.70 969.51 22.03 o -2 10 1 311.31 280.61 13.92 o -1 10 1 9231.35 9630.36 98.67 o 0 10 1 288.71 254.18 27.97 o 1 10 1 657.26 613.02 17.91 o 2 10 1 3014.74 3066.08 78.64 o 3 10 1 9.82 -18.65 19.24 o 4 10 1 1043.16 1032.07 51.66 o 5 10 1 260.27 225.45 29.00 o 6 10 1 1589.54 1594.46 62.43 o 7 10 1 968.59 974.42 59.63 o 8 10 1 425.31 491.07 76.39 o -8 11 1 1061.60 1142.33 78.39 o -7 11 1 853.66 855.09 52.74 o -6 11 1 116.05 85.06 49.49 o -5 11 1 4609.52 4885.79 132.58 o -4 11 1 728.48 614.05 36.16 o -3 11 1 19.63 33.21 23.78 o -2 11 1 2503.88 2644.52 47.96 o -1 11 1 104.83 98.15 13.44 o 0 11 1 16.27 29.40 11.33 o 1 11 1 496.78 472.10 33.36 o 2 11 1 13065.95 13290.47 210.12 o 3 11 1 63.99 78.03 22.22 o 4 11 1 27.03 -8.46 32.55 o 5 11 1 12125.66 12980.46 253.30 o 6 11 1 1190.51 1198.21 63.50 o 7 11 1 551.49 555.28 56.12 o 8 11 1 3161.26 3599.21 297.24 o -7 12 1 704.96 593.21 57.78 o -6 12 1 232.42 189.74 39.03 o -5 12 1 2059.23 2108.89 81.12 o -4 12 1 6726.11 6988.29 159.64 o -3 12 1 587.55 639.99 45.19 o -2 12 1 624.73 573.06 26.90 o -1 12 1 4888.74 5000.89 89.94 o 0 12 1 3683.30 3695.75 74.48 o 1 12 1 2.16 4.30 18.26 o 2 12 1 1399.55 1349.28 43.97 o 3 12 1 270.48 277.66 33.35 o 4 12 1 4.92 61.22 33.06 o 5 12 1 204.26 173.32 44.35 o 6 12 1 2188.33 2392.07 87.38 o 7 12 1 75.42 56.93 71.00 o -6 13 1 1054.56 962.20 60.87 o -5 13 1 89.96 57.02 47.16 o -4 13 1 0.75 -35.73 35.73 o -3 13 1 940.34 960.53 74.26 o -2 13 1 944.01 810.77 50.15 o -1 13 1 22.34 9.92 23.25 o 0 13 1 485.42 384.61 29.41 o 1 13 1 833.10 827.44 44.72 o 2 13 1 9.55 26.52 28.11 o 3 13 1 101.12 67.40 73.16 o 4 13 1 550.92 476.20 41.33 o 5 13 1 261.67 321.37 47.34 o 6 13 1 0.66 -38.58 65.65 o -5 14 1 1113.25 1141.98 149.59 o -4 14 1 3050.36 3238.48 121.07 o -3 14 1 45.68 85.65 38.77 o -2 14 1 68.31 79.93 39.27 o -1 14 1 2175.56 2207.67 96.17 o 0 14 1 19.95 42.53 47.33 o 1 14 1 476.27 379.43 38.18 o 2 14 1 287.93 334.44 52.79 o 3 14 1 1280.82 1213.42 64.57 o 4 14 1 1401.53 1355.74 77.49 o 5 14 1 275.33 266.50 56.32 o -4 15 1 1659.51 1585.91 80.51 o -3 15 1 523.69 490.75 101.14 o -2 15 1 696.28 731.59 66.88 o -1 15 1 60.15 64.91 52.72 o 0 15 1 275.59 204.60 50.13 o 1 15 1 198.85 156.34 57.00 o 2 15 1 2640.01 2808.79 101.18 o 3 15 1 8.66 9.78 60.24 o -1 16 1 1119.65 1135.87 85.13 o 0 16 1 1396.94 1395.84 96.14 o -11 0 2 17.25 79.61 60.24 o -10 0 2 610.97 669.29 55.95 o -9 0 2 25683.17 28406.84 498.06 o -8 0 2 2016.21 1985.60 55.99 o -7 0 2 2662.93 2583.32 51.71 o -6 0 2 11984.40 12309.42 173.37 o -5 0 2 10161.99 10333.17 134.37 o -4 0 2 19085.71 18430.75 209.99 o -3 0 2 379.53 531.66 12.91 o -2 0 2 29825.45 29776.28 352.47 o -1 0 2 6507.90 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