#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015085.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_2015085_Fobs loop_ _publ_author_name 'Schwendtner, Karolina' 'Kolitsch, Uwe' _publ_section_title ; CsGa(H~1.5~AsO~4~)~2~(H~2~AsO~4~) and isotypic CsCr(H~1.5~AsO~4~)~2~(H~2~AsO~4~): decorated kr\"ohnkite-like chains in two unusual hydrogen arsenates ; _journal_coeditor_code SQ1217 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i90 _journal_page_last i93 _journal_volume 61 _journal_year 2005 _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 93.480 _cell_angle_gamma 90.000 _cell_length_a 4.7440 _cell_length_b 14.6250 _cell_length_c 15.1270 _exptl_crystal_F_000 1116.00 _reflns_d_resolution_high 0.6594 _[local]_cod_data_source_file sq1217IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' cscrpris in C2/c = CsCr(H1.5AsO4)2(H2AsO4)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 468.28 _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 126264.09 118450.97 1306.96 o 4 0 0 98958.27 98430.43 1359.65 o 6 0 0 15172.86 16549.96 481.42 o 1 1 0 1862.26 2001.68 24.64 o 3 1 0 1286.67 1258.16 37.83 o 5 1 0 28.82 130.86 70.91 o 7 1 0 198.39 258.23 147.57 o 0 2 0 41.38 35.99 141.83 o 2 2 0 4459.92 4402.60 50.21 o 4 2 0 831.81 767.30 47.28 o 6 2 0 795.08 685.07 101.96 o 1 3 0 16990.64 17656.63 131.06 o 3 3 0 8373.97 8402.92 91.95 o 5 3 0 720.99 822.17 106.38 o 7 3 0 378.05 573.33 160.92 o 0 4 0 130909.66 125964.72 1476.30 o 2 4 0 80889.17 80774.95 803.68 o 4 4 0 31712.28 31383.61 404.71 o 6 4 0 3410.70 3453.08 279.81 o 1 5 0 17348.61 17130.40 134.43 o 3 5 0 17745.17 17869.63 225.26 o 5 5 0 3817.72 3981.67 181.30 o 0 6 0 60563.19 57812.91 1384.01 o 2 6 0 48556.22 48892.57 537.36 o 4 6 0 10383.42 10243.60 163.96 o 6 6 0 5307.38 5549.10 208.53 o 1 7 0 108982.72 109400.33 953.80 o 3 7 0 23359.85 23642.55 521.99 o 5 7 0 9736.97 10330.91 248.16 o 0 8 0 33502.03 31258.77 567.69 o 2 8 0 37106.85 37851.15 364.92 o 4 8 0 22279.27 22271.89 337.19 o 6 8 0 3115.86 3409.98 164.34 o 1 9 0 14185.74 13847.13 213.33 o 3 9 0 9762.55 9768.37 133.56 o 5 9 0 6011.83 5813.89 362.69 o 0 10 0 30037.17 30039.68 393.56 o 2 10 0 59398.42 59913.73 491.52 o 4 10 0 5775.72 5651.91 339.04 o 6 10 0 4309.63 4414.20 183.68 o 1 11 0 7709.44 7457.47 126.23 o 3 11 0 2978.80 2968.57 78.03 o 5 11 0 303.52 189.84 177.29 o 0 12 0 4909.12 4512.91 125.00 o 2 12 0 1102.19 1069.55 43.54 o 4 12 0 81.28 98.08 79.50 o 6 12 0 633.37 644.58 196.99 o 1 13 0 129.25 114.61 58.30 o 3 13 0 118.62 131.87 52.71 o 5 13 0 157.62 171.95 92.76 o 0 14 0 77501.66 77653.63 1304.59 o 2 14 0 61042.42 64654.02 1091.77 o 4 14 0 27139.00 28903.41 482.74 o 1 15 0 1217.62 1248.06 112.04 o 3 15 0 1134.32 1421.28 141.84 o 5 15 0 40.13 216.04 166.07 o 0 16 0 1377.41 1166.31 141.85 o 2 16 0 57.02 -42.62 116.61 o 4 16 0 34.09 366.78 164.65 o 1 17 0 969.53 841.32 88.54 o 3 17 0 145.52 103.42 204.86 o 0 18 0 15547.83 16330.25 576.18 o 2 18 0 13626.20 14360.54 670.71 o 4 18 0 5159.52 5245.93 299.18 o 1 19 0 1142.06 882.57 118.20 o 3 19 0 1472.85 1195.27 504.34 o 0 20 0 2913.50 3160.49 260.09 o 2 20 0 2037.85 2053.37 189.14 o 1 21 0 8911.27 8895.56 323.33 o 0 22 0 8026.77 9478.13 630.82 o -7 1 1 2627.21 2282.28 201.98 o -5 1 1 4586.71 4438.59 89.19 o -3 1 1 6595.69 6670.70 86.34 o -1 1 1 13825.64 13639.37 116.28 o 1 1 1 4381.70 4643.76 50.26 o 3 1 1 590.15 607.74 31.52 o 5 1 1 757.20 735.60 69.48 o 7 1 1 2762.98 2883.64 206.27 o -6 2 1 1062.59 986.07 97.39 o -4 2 1 19362.80 18816.00 246.83 o -2 2 1 1292.73 926.29 22.29 o 0 2 1 26452.35 23752.98 251.07 o 2 2 1 17100.65 16782.35 142.66 o 4 2 1 3697.71 3462.54 86.27 o 6 2 1 0.31 -57.12 220.62 o -7 3 1 4643.41 4622.02 276.03 o -5 3 1 10406.83 10597.68 548.31 o -3 3 1 16737.79 16965.95 153.63 o -1 3 1 50240.39 49469.46 352.44 o 1 3 1 31890.17 32080.82 239.40 o 3 3 1 1276.94 1312.30 33.44 o 5 3 1 899.06 889.86 75.65 o 7 3 1 168.35 74.23 366.39 o -6 4 1 6534.63 6628.62 299.62 o -4 4 1 10709.91 10816.66 172.54 o -2 4 1 19891.20 19583.46 257.34 o 0 4 1 28860.34 27036.19 522.62 o 2 4 1 25017.60 25453.65 204.09 o 4 4 1 977.17 943.88 50.98 o 6 4 1 154.53 105.06 98.44 o -7 5 1 973.28 1364.30 304.03 o -5 5 1 5484.01 5338.80 136.50 o -3 5 1 23048.90 23237.32 209.73 o -1 5 1 1742.65 1367.46 24.62 o 1 5 1 30233.49 30280.17 216.42 o 3 5 1 768.05 722.09 33.43 o 5 5 1 1081.45 1072.13 130.02 o -6 6 1 1373.20 1175.77 153.67 o -4 6 1 6903.67 6893.47 133.84 o -2 6 1 2586.79 2609.45 35.91 o 0 6 1 4561.01 4622.38 54.96 o 2 6 1 322.40 370.51 22.29 o 4 6 1 170.42 271.45 74.85 o 6 6 1 3713.74 3783.47 212.82 o -5 7 1 948.13 938.54 77.41 o -3 7 1 5125.09 4995.09 149.83 o -1 7 1 235.36 220.63 16.72 o 1 7 1 802.97 840.28 27.58 o 3 7 1 233.84 233.04 33.43 o 5 7 1 14.22 -34.14 75.06 o -6 8 1 4401.89 4317.58 172.52 o -4 8 1 7178.38 7059.64 141.47 o -2 8 1 18878.14 19230.57 157.51 o 0 8 1 5456.03 5340.53 82.83 o 2 8 1 3307.63 3449.58 50.17 o 4 8 1 41.45 41.88 47.64 o 6 8 1 645.19 682.59 102.96 o -5 9 1 5574.31 5536.85 272.00 o -3 9 1 7844.66 8017.99 201.15 o -1 9 1 10318.12 10553.82 138.16 o 1 9 1 14122.60 14022.17 130.09 o 3 9 1 7073.29 6931.39 118.31 o 5 9 1 2136.11 1956.67 111.04 o -6 10 1 2905.99 2814.04 200.98 o -4 10 1 7273.81 7294.30 169.55 o -2 10 1 9805.11 9741.47 157.83 o 0 10 1 20882.96 20787.39 332.20 o 2 10 1 658.77 590.61 35.46 o 4 10 1 57.83 76.74 63.89 o 6 10 1 188.38 126.07 111.43 o -5 11 1 2272.87 2028.06 149.74 o -3 11 1 2483.83 2438.91 71.81 o -1 11 1 6110.18 6191.50 201.12 o 1 11 1 2866.83 2919.45 58.33 o 3 11 1 480.95 471.42 66.98 o 5 11 1 1.45 51.71 88.62 o -6 12 1 2464.89 2415.08 197.03 o -4 12 1 17242.70 17693.28 386.85 o -2 12 1 10713.11 10590.13 126.89 o 0 12 1 26513.27 25738.58 322.81 o 2 12 1 2878.06 2857.79 66.88 o 4 12 1 4809.85 4740.20 157.05 o 6 12 1 383.94 276.54 170.31 o -5 13 1 4495.40 4200.37 163.80 o -3 13 1 10704.89 10462.37 194.30 o -1 13 1 6770.87 6485.69 140.17 o 1 13 1 3030.30 2965.73 130.06 o 3 13 1 1151.14 1068.75 126.08 o 5 13 1 437.25 451.05 100.29 o -4 14 1 63.08 72.00 86.67 o -2 14 1 53.10 57.12 32.06 o 0 14 1 397.04 398.17 86.68 o 2 14 1 355.78 346.43 44.57 o 4 14 1 755.50 598.91 96.44 o -5 15 1 767.22 648.17 194.78 o -3 15 1 2175.18 2293.13 155.99 o -1 15 1 500.44 416.89 75.64 o 1 15 1 155.57 54.59 72.77 o 3 15 1 2.74 34.56 122.13 o 5 15 1 3090.94 3275.54 346.79 o -4 16 1 158.11 89.94 193.04 o -2 16 1 1068.42 1083.85 121.63 o 0 16 1 1.20 -9.99 68.26 o 2 16 1 354.20 376.47 112.11 o 4 16 1 6.80 19.37 155.03 o -3 17 1 10425.99 10636.92 423.78 o -1 17 1 12308.86 12772.84 280.08 o 1 17 1 6862.32 7231.93 195.22 o 3 17 1 671.65 760.12 256.09 o -4 18 1 2788.12 2664.11 224.28 o -2 18 1 6699.00 6891.08 252.34 o 0 18 1 7077.61 7002.21 236.56 o 2 18 1 2063.10 1922.75 164.60 o 4 18 1 1506.99 1187.34 190.73 o -3 19 1 1477.60 1523.08 212.77 o -1 19 1 1643.40 1639.15 126.09 o 1 19 1 911.69 756.47 102.44 o 3 19 1 39.54 126.65 315.17 o -2 20 1 962.25 1134.80 307.32 o 0 20 1 196.30 299.41 133.95 o 2 20 1 126.78 -2.20 150.98 o -1 21 1 2343.86 2332.77 181.26 o 1 21 1 842.34 669.78 141.84 o 0 22 1 498.37 378.22 157.59 o -6 0 2 9364.11 9622.40 394.36 o -4 0 2 22823.84 22075.32 403.24 o -2 0 2 668.44 394.03 39.40 o 0 0 2 5572.42 4197.64 134.64 o 2 0 2 28703.95 31036.67 428.86 o 4 0 2 61.19 149.71 78.79 o 6 0 2 683.99 795.85 141.84 o -7 1 2 2521.63 2612.41 245.01 o -5 1 2 8415.03 8394.54 164.46 o -3 1 2 23979.25 23690.14 231.04 o -1 1 2 69642.49 71093.37 587.81 o 1 1 2 53771.04 54266.20 472.41 o 3 1 2 14096.99 13889.21 128.49 o 5 1 2 5681.27 5654.05 133.81 o 7 1 2 372.22 303.43 153.14 o -6 2 2 2856.56 2794.08 139.33 o -4 2 2 9036.44 8726.21 141.53 o -2 2 2 8873.25 8510.53 80.84 o 0 2 2 1164.30 1194.71 16.73 o 2 2 2 23.49 106.48 47.28 o 4 2 2 2072.48 1983.01 86.70 o 6 2 2 5702.84 5598.75 179.58 o -7 3 2 1225.92 955.10 172.29 o -5 3 2 2892.70 3106.35 137.93 o -3 3 2 43126.18 43599.38 516.32 o -1 3 2 142191.36 142295.08 1358.15 o 1 3 2 168846.92 175362.77 1263.88 o 3 3 2 57440.80 57606.96 450.44 o 5 3 2 33523.00 34356.56 526.39 o 7 3 2 7391.59 7395.90 391.40 o -6 4 2 1313.76 1148.18 130.84 o -4 4 2 853.47 768.44 68.16 o -2 4 2 8267.64 8425.26 80.80 o 0 4 2 13856.09 12855.57 206.02 o 2 4 2 25556.34 24988.56 317.08 o 4 4 2 6190.97 6333.29 115.52 o 6 4 2 5067.46 4858.06 188.13 o -7 5 2 9246.25 9037.59 875.37 o -5 5 2 29875.11 30739.81 455.68 o -3 5 2 62131.66 63163.45 506.05 o -1 5 2 32522.75 30741.22 604.60 o 1 5 2 75726.22 76390.83 519.08 o 3 5 2 13592.29 13496.33 130.44 o 5 5 2 1316.42 1245.68 106.01 o -6 6 2 484.98 664.32 133.95 o -4 6 2 12.22 -7.88 63.03 o -2 6 2 8.29 -13.51 39.40 o 0 6 2 11028.20 11820.08 106.71 o 2 6 2 3032.47 3085.74 47.30 o 4 6 2 2213.63 2096.21 75.97 o 6 6 2 3446.16 3282.08 323.16 o -5 7 2 3.43 -15.07 63.89 o -3 7 2 739.95 715.97 35.90 o -1 7 2 27998.86 28716.45 273.61 o 1 7 2 27438.91 26945.82 396.46 o 3 7 2 50706.84 50790.61 448.95 o 5 7 2 8615.61 9015.10 252.02 o -6 8 2 89.50 336.11 97.38 o -4 8 2 1443.24 1346.08 118.21 o -2 8 2 691.68 815.03 31.52 o 0 8 2 162.45 154.24 20.27 o 2 8 2 1104.37 1142.70 35.90 o 4 8 2 39.05 44.79 47.64 o 6 8 2 833.54 813.51 141.84 o -5 9 2 18762.83 20143.96 359.69 o -3 9 2 42346.66 42661.09 479.64 o -1 9 2 62891.59 62732.04 793.40 o 1 9 2 27664.37 27660.03 222.35 o 3 9 2 9259.47 9315.65 130.18 o 5 9 2 255.34 314.56 78.00 o -6 10 2 1861.38 1937.32 154.52 o -4 10 2 1032.37 960.68 77.41 o -2 10 2 251.64 317.41 30.27 o 0 10 2 21902.83 21728.30 210.51 o 2 10 2 5116.58 5178.67 71.85 o 4 10 2 4650.55 4324.73 130.20 o 6 10 2 882.16 944.55 118.92 o -5 11 2 3463.43 3311.99 133.76 o -3 11 2 11185.30 11351.89 193.33 o -1 11 2 29123.63 28984.83 352.28 o 1 11 2 53653.25 53241.91 544.40 o 3 11 2 38453.39 39038.91 462.33 o 5 11 2 18970.98 19986.99 769.77 o -6 12 2 755.15 727.39 130.85 o -4 12 2 3860.84 3707.12 141.89 o -2 12 2 1289.37 1211.64 39.40 o 0 12 2 1490.94 1545.94 71.80 o 2 12 2 292.63 295.95 39.00 o 4 12 2 2305.62 2210.91 102.99 o -5 13 2 3154.07 3154.95 152.58 o -3 13 2 9328.20 9061.12 173.54 o -1 13 2 25358.34 24355.79 371.80 o 1 13 2 9486.86 9306.47 191.02 o 3 13 2 3041.74 2915.96 103.00 o 5 13 2 431.51 435.95 94.72 o -4 14 2 4710.40 4568.15 142.06 o -2 14 2 2052.77 1922.59 82.75 o 0 14 2 202.12 207.14 78.79 o 2 14 2 280.58 267.17 63.04 o 4 14 2 2263.21 2261.87 117.03 o -5 15 2 1452.22 1247.80 198.79 o -3 15 2 2663.11 2447.28 147.61 o -1 15 2 15709.97 15725.88 280.88 o 1 15 2 4970.55 4900.22 197.10 o 3 15 2 7272.57 7162.25 449.48 o 5 15 2 1760.03 1643.06 205.95 o -4 16 2 2114.09 2079.54 212.78 o -2 16 2 3601.53 3645.04 169.47 o 0 16 2 1047.33 837.12 79.83 o 2 16 2 155.87 -27.81 90.37 o 4 16 2 2487.89 2386.86 366.47 o -3 17 2 9311.10 9653.28 753.20 o -1 17 2 8081.81 8033.71 390.38 o 1 17 2 25217.03 26076.89 553.13 o 3 17 2 8655.53 8287.50 331.48 o -4 18 2 105.35 229.33 179.84 o -2 18 2 140.82 94.55 130.01 o 0 18 2 2001.25 1875.37 125.33 o 2 18 2 3599.97 3743.44 203.99 o 4 18 2 2280.44 2503.51 319.18 o -3 19 2 7278.16 7569.95 458.17 o -1 19 2 7515.73 7491.15 252.33 o 1 19 2 5828.33 5503.04 220.75 o 3 19 2 1727.57 1754.16 287.64 o -2 20 2 847.09 752.41 208.82 o 0 20 2 40.12 149.70 110.31 o 2 20 2 428.44 284.93 161.53 o -1 21 2 501.06 386.10 141.83 o 1 21 2 2931.99 2758.50 189.15 o 0 22 2 26.59 228.50 133.95 o -7 1 3 6.83 -225.92 225.92 o -5 1 3 827.69 707.93 63.90 o -3 1 3 2533.67 2652.64 44.59 o -1 1 3 54063.41 52941.48 516.26 o 1 1 3 78311.48 79629.70 691.50 o 3 1 3 44991.78 44668.11 401.44 o 5 1 3 14769.36 15250.89 410.46 o 7 1 3 7076.87 6857.94 484.90 o -6 2 3 473.84 464.26 91.81 o -4 2 3 4135.09 3947.34 92.82 o -2 2 3 900.77 1056.59 27.86 o 0 2 3 505.82 493.54 14.10 o 2 2 3 15.74 38.27 19.70 o 4 2 3 2593.44 2581.50 85.18 o 6 2 3 76.88 -30.32 91.80 o -7 3 3 1411.86 1344.08 193.47 o -5 3 3 14.78 -29.94 94.55 o -3 3 3 301.02 286.44 43.34 o -1 3 3 1881.55 2070.61 43.36 o 1 3 3 18451.73 18501.50 157.95 o 3 3 3 11959.32 12274.48 138.25 o 5 3 3 2382.09 2344.93 114.28 o -6 4 3 1271.48 1468.46 122.45 o -4 4 3 156.34 123.64 35.89 o -2 4 3 184.62 209.48 22.29 o 0 4 3 4344.97 4620.63 50.22 o 2 4 3 16802.56 17395.79 209.60 o 4 4 3 6958.00 6760.93 121.18 o 6 4 3 472.56 483.58 107.69 o -5 5 3 50.23 57.41 98.49 o -3 5 3 2714.52 2571.36 51.24 o -1 5 3 18279.69 20550.38 336.59 o 1 5 3 14278.35 15883.31 125.76 o 3 5 3 9723.16 9553.90 109.95 o 5 5 3 120.82 171.62 84.54 o -6 6 3 409.76 537.89 137.92 o -4 6 3 1479.03 1652.47 63.90 o -2 6 3 28737.69 29615.04 252.20 o 0 6 3 27108.68 25213.71 250.04 o 2 6 3 61894.65 63030.09 470.35 o 4 6 3 20529.16 21097.65 291.87 o 6 6 3 10214.25 10330.15 318.88 o -5 7 3 356.77 149.10 71.79 o -3 7 3 299.89 289.13 39.40 o -1 7 3 11.67 16.88 19.70 o 1 7 3 4097.80 4286.71 47.15 o 3 7 3 23.82 49.42 30.26 o 5 7 3 28.23 -4.83 83.04 o -6 8 3 85.06 105.81 94.55 o -4 8 3 741.36 593.48 58.31 o -2 8 3 7958.04 8167.55 91.93 o 0 8 3 24429.13 23938.34 403.96 o 2 8 3 24582.71 25090.02 226.15 o 4 8 3 13240.04 13479.23 213.10 o 6 8 3 8543.01 8474.22 294.91 o -5 9 3 1829.74 1610.11 85.17 o -3 9 3 3641.11 3621.37 141.90 o -1 9 3 700.77 780.14 26.23 o 1 9 3 528.80 570.98 24.61 o 3 9 3 1101.74 1026.93 50.99 o 5 9 3 0.15 119.86 91.80 o -6 10 3 12.06 103.22 109.77 o -4 10 3 1127.99 1021.26 79.51 o -2 10 3 2070.46 2057.25 44.59 o 0 10 3 13274.72 13410.64 138.08 o 2 10 3 12825.93 12488.67 138.23 o 4 10 3 5176.30 5301.96 136.50 o 6 10 3 3908.34 3788.64 186.65 o -5 11 3 3.44 -86.67 86.67 o -3 11 3 1286.76 1159.77 55.72 o -1 11 3 1213.35 1295.17 74.87 o 1 11 3 12542.23 12472.03 145.97 o 3 11 3 5992.81 5808.29 115.51 o 5 11 3 4016.00 4266.43 457.19 o -6 12 3 895.73 940.47 299.43 o -4 12 3 3067.51 2906.14 120.91 o -2 12 3 273.65 258.85 39.40 o 0 12 3 209.75 368.24 130.01 o 2 12 3 364.03 401.86 39.00 o 4 12 3 112.30 110.97 66.16 o -5 13 3 52.71 140.81 85.15 o -3 13 3 3141.46 2961.16 86.26 o -1 13 3 3916.74 3859.61 96.30 o 1 13 3 5958.72 6003.02 216.86 o 3 13 3 7502.14 7455.05 163.87 o 5 13 3 4102.30 3704.49 291.65 o -4 14 3 636.68 461.00 78.00 o -2 14 3 1739.41 1689.48 52.72 o 0 14 3 1418.14 1215.31 75.96 o 2 14 3 894.95 833.60 55.72 o 4 14 3 809.28 803.82 94.72 o -5 15 3 175.75 -0.28 145.53 o -3 15 3 11020.29 10759.87 286.27 o -1 15 3 9910.50 10331.67 206.47 o 1 15 3 20818.22 21445.97 375.10 o 3 15 3 12886.75 13100.33 351.50 o 5 15 3 13363.93 14012.45 690.33 o -4 16 3 119.21 315.00 130.84 o -2 16 3 10.74 98.62 85.15 o 0 16 3 1507.43 1449.85 169.43 o 2 16 3 286.55 256.87 111.01 o 4 16 3 445.32 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