#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015084.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_2015084_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 93.310 _cell_angle_gamma 90.000 _cell_length_a 4.7140 _cell_length_b 14.6740 _cell_length_c 15.1620 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.6197 _[local]_cod_data_source_file sq1217Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' csgapris in C2/c = CsGa(H1.5AsO4)2(H2AsO4)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 482.51 _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 146050.56 133507.38 1326.61 o 4 0 0 114305.80 109117.98 1411.94 o 6 0 0 19428.97 19626.29 414.77 o 1 1 0 3632.99 3493.55 26.49 o 3 1 0 2213.95 2175.76 55.05 o 5 1 0 141.32 149.87 20.99 o 7 1 0 153.05 42.99 36.68 o 0 2 0 0.13 57.90 4.20 o 2 2 0 3541.99 3315.91 43.29 o 4 2 0 513.69 522.03 14.25 o 6 2 0 575.13 570.33 38.45 o 1 3 0 11629.34 12498.89 90.42 o 3 3 0 4757.84 4666.88 85.04 o 5 3 0 2029.80 1945.91 52.04 o 7 3 0 921.33 872.91 112.83 o 2 4 0 67659.66 67914.43 1352.27 o 4 4 0 25860.07 25759.89 505.36 o 6 4 0 2189.94 2108.56 69.81 o 1 5 0 19401.99 20162.84 144.58 o 3 5 0 20886.73 20478.21 248.73 o 5 5 0 5034.17 5130.56 151.90 o 7 5 0 1798.17 1765.40 77.72 o 0 6 0 69884.42 59604.52 604.28 o 2 6 0 54573.21 55335.67 476.99 o 4 6 0 12627.29 12685.32 158.84 o 6 6 0 6515.04 6928.24 135.89 o 1 7 0 127263.31 126900.13 1032.64 o 3 7 0 31076.06 32527.80 564.08 o 5 7 0 13235.66 13506.58 213.66 o 7 7 0 725.90 631.47 55.60 o 0 8 0 39959.93 35902.79 447.96 o 2 8 0 43436.54 43938.42 550.36 o 4 8 0 25875.60 26163.48 325.55 o 6 8 0 3992.38 4201.28 102.01 o 1 9 0 15176.67 14808.42 354.95 o 3 9 0 10886.41 11092.69 123.93 o 5 9 0 7288.06 7324.53 183.41 o 7 9 0 2174.67 2154.34 114.64 o 0 10 0 23954.84 23581.83 330.68 o 2 10 0 51415.42 50941.61 544.88 o 4 10 0 3908.48 4023.04 133.93 o 6 10 0 3519.67 3523.29 110.26 o 1 11 0 4846.17 4655.18 68.59 o 3 11 0 1579.29 1570.40 89.14 o 5 11 0 18.90 28.83 29.15 o 0 12 0 3727.37 3784.97 77.58 o 2 12 0 632.14 579.37 25.24 o 4 12 0 0.05 41.54 19.75 o 6 12 0 481.76 359.62 53.43 o 1 13 0 504.45 479.87 21.97 o 3 13 0 341.46 240.78 19.86 o 5 13 0 60.32 77.70 34.58 o 0 14 0 90691.09 97641.01 1217.52 o 2 14 0 71332.23 70156.27 856.90 o 4 14 0 32747.35 32089.81 444.58 o 6 14 0 11478.00 11500.20 304.94 o 1 15 0 2437.69 2619.68 65.41 o 3 15 0 1931.53 1763.71 53.30 o 5 15 0 110.94 178.66 44.89 o 0 16 0 965.86 949.82 47.21 o 2 16 0 100.47 125.77 20.98 o 4 16 0 5.03 0.91 27.04 o 1 17 0 579.73 531.91 62.34 o 3 17 0 32.24 15.58 41.55 o 5 17 0 162.93 31.89 49.28 o 0 18 0 13302.01 14979.79 389.27 o 2 18 0 11636.17 12070.40 358.81 o 4 18 0 4270.17 3961.56 153.21 o 1 19 0 1477.80 1556.36 57.50 o 3 19 0 1902.11 1807.62 69.79 o 0 20 0 3188.59 3601.64 181.38 o 2 20 0 2374.90 2631.56 93.07 o 4 20 0 3247.53 2790.07 202.16 o 1 21 0 12300.37 13851.31 417.05 o 3 21 0 5990.46 5613.48 349.89 o 0 22 0 9803.42 11273.70 319.79 o 2 22 0 3778.26 3475.86 110.03 o 1 23 0 1700.76 1693.74 79.73 o -7 1 1 2386.74 2500.59 96.88 o -5 1 1 2976.54 2952.46 58.32 o -3 1 1 4358.90 4097.11 56.49 o -1 1 1 8915.02 8816.29 65.20 o 1 1 1 1831.20 2137.32 17.91 o 3 1 1 39.93 46.05 4.20 o 5 1 1 1850.34 1845.75 57.95 o 7 1 1 3857.40 4054.80 138.62 o -6 2 1 2088.65 2211.14 69.97 o -4 2 1 26139.38 25372.24 276.91 o -2 2 1 3580.87 2824.84 27.20 o 0 2 1 35523.47 25427.13 478.37 o 2 2 1 24056.82 23891.68 538.38 o 4 2 1 6573.44 6544.08 78.02 o 6 2 1 134.85 120.11 28.27 o -7 3 1 5926.80 6310.18 270.99 o -5 3 1 12903.27 13027.11 216.08 o -3 3 1 20579.70 20163.93 209.60 o -1 3 1 57167.92 60448.81 429.76 o 1 3 1 37181.56 38591.70 270.53 o 3 3 1 2312.89 2285.66 34.67 o 5 3 1 1536.67 1547.88 46.95 o 7 3 1 83.45 -47.72 47.72 o -6 4 1 8245.13 8821.94 167.35 o -4 4 1 13637.22 13875.17 351.40 o -2 4 1 23399.81 23768.99 483.69 o 0 4 1 33710.66 26288.24 561.47 o 2 4 1 29058.65 30041.11 536.82 o 4 4 1 1698.99 1731.08 37.65 o 6 4 1 358.93 388.60 36.33 o -7 5 1 1684.67 1704.64 75.62 o -5 5 1 7981.36 7861.99 135.15 o -3 5 1 30493.12 30253.19 320.58 o -1 5 1 4265.17 3868.94 55.34 o 1 5 1 38279.43 40106.80 291.86 o 3 5 1 2329.66 2300.70 38.87 o 5 5 1 2087.38 2045.89 57.54 o 7 5 1 9.28 -19.50 36.68 o -6 6 1 773.40 796.35 51.96 o -4 6 1 4595.46 4672.08 65.57 o -2 6 1 812.96 783.27 13.53 o 0 6 1 2041.07 2026.28 22.04 o 2 6 1 54.38 47.67 6.30 o 4 6 1 851.17 861.91 27.83 o 6 6 1 5737.85 5976.47 125.19 o -7 7 1 34.78 23.87 78.64 o -5 7 1 1076.10 1066.93 44.82 o -3 7 1 5319.21 5406.12 99.93 o -1 7 1 281.06 315.86 11.40 o 1 7 1 889.95 942.47 15.65 o 3 7 1 299.08 349.29 13.36 o 5 7 1 11.16 37.02 21.96 o 7 7 1 133.37 83.44 80.13 o -6 8 1 4123.06 4346.28 106.22 o -4 8 1 5967.93 6381.17 88.93 o -2 8 1 16202.31 16698.51 160.05 o 0 8 1 3653.85 3591.57 43.25 o 2 8 1 1885.42 2004.39 28.33 o 4 8 1 14.06 32.22 14.24 o 6 8 1 1134.12 1118.87 57.91 o -7 9 1 2833.78 3067.92 224.41 o -5 9 1 8744.36 9173.72 160.23 o -3 9 1 12737.51 12867.04 132.89 o -1 9 1 17401.26 16898.32 663.22 o 1 9 1 21948.92 21765.04 190.82 o 3 9 1 11478.47 11975.74 185.86 o 5 9 1 4193.62 4250.78 90.41 o -6 10 1 3522.99 3527.04 107.00 o -4 10 1 8787.51 8811.84 124.84 o -2 10 1 11377.25 11668.38 130.72 o 0 10 1 24209.14 24658.58 278.90 o 2 10 1 443.06 389.28 43.05 o 4 10 1 207.72 245.53 62.33 o 6 10 1 157.72 140.15 37.08 o -5 11 1 2761.88 2692.32 83.24 o -3 11 1 3014.85 3088.52 127.92 o -1 11 1 7002.40 7182.47 110.57 o 1 11 1 3417.84 3546.36 51.23 o 3 11 1 539.27 549.49 31.17 o 5 11 1 5.76 -12.50 34.58 o -6 12 1 3984.66 3799.58 187.39 o -4 12 1 23125.93 23063.29 326.01 o -2 12 1 16412.51 16112.13 329.53 o 0 12 1 36146.96 37608.38 352.37 o 2 12 1 5859.39 5748.87 143.16 o 4 12 1 7445.40 7125.31 122.28 o 6 12 1 912.72 862.28 59.81 o -5 13 1 4135.03 4015.94 103.74 o -3 13 1 9448.32 9482.62 236.09 o -1 13 1 5286.83 5268.44 78.86 o 1 13 1 1963.20 2080.63 37.14 o 3 13 1 634.66 542.68 66.80 o 5 13 1 723.74 754.38 52.36 o -6 14 1 2.76 8.01 46.00 o -4 14 1 10.68 53.15 21.96 o -2 14 1 0.84 19.59 26.71 o 0 14 1 688.42 715.15 24.08 o 2 14 1 641.55 610.45 29.96 o 4 14 1 1144.31 1031.54 47.21 o 6 14 1 707.50 572.80 66.92 o -5 15 1 491.95 306.26 51.95 o -3 15 1 1393.11 1331.57 81.68 o -1 15 1 66.88 147.46 26.71 o 1 15 1 730.10 716.00 32.49 o 3 15 1 198.63 191.45 25.67 o 5 15 1 4506.72 4167.12 137.54 o -4 16 1 405.14 371.22 60.85 o -2 16 1 1925.64 1822.93 62.40 o 0 16 1 152.59 204.78 24.07 o 2 16 1 883.07 857.19 36.70 o 4 16 1 14.32 54.90 31.48 o -5 17 1 7942.65 6947.74 222.00 o -3 17 1 13524.02 13166.28 630.10 o -1 17 1 15720.16 17716.66 217.07 o 1 17 1 9550.26 10316.73 155.25 o 3 17 1 1400.86 1234.61 117.32 o 5 17 1 1068.39 617.59 74.10 o -4 18 1 3881.11 3600.46 315.28 o -2 18 1 8432.61 8934.30 170.55 o 0 18 1 9125.34 10447.45 182.90 o 2 18 1 2854.40 2822.51 110.00 o 4 18 1 2052.85 1839.31 105.47 o -3 19 1 1971.04 1985.87 98.04 o -1 19 1 2381.40 2474.75 72.30 o 1 19 1 1485.00 1604.08 56.37 o 3 19 1 98.56 64.73 80.13 o -4 20 1 18.03 99.21 67.84 o -2 20 1 510.16 568.52 50.46 o 0 20 1 674.17 664.88 40.89 o 2 20 1 479.01 409.66 46.18 o 4 20 1 2523.70 2401.56 151.77 o -3 21 1 1512.58 1282.22 71.41 o -1 21 1 2613.02 2748.82 93.62 o 1 21 1 1047.47 1098.05 52.77 o 3 21 1 757.85 681.60 70.11 o -2 22 1 4513.11 4701.93 125.76 o 0 22 1 548.23 443.49 56.56 o 2 22 1 2354.54 2209.08 221.38 o -1 23 1 2260.21 2115.75 182.74 o 1 23 1 2977.36 3044.50 115.96 o -6 0 2 13724.05 13876.25 311.42 o -4 0 2 31544.24 31427.14 387.76 o -2 0 2 2904.68 2463.55 38.77 o 0 0 2 10563.99 10238.94 113.10 o 2 0 2 20703.08 21002.66 217.95 o 4 0 2 923.93 911.79 17.82 o 6 0 2 191.49 178.07 44.52 o -7 1 2 2253.41 2389.80 115.89 o -5 1 2 6369.29 6434.56 123.34 o -3 1 2 19378.36 18435.55 317.23 o -1 1 2 60415.06 58918.13 684.01 o 1 1 2 46074.77 46418.94 428.59 o 3 1 2 10539.64 10334.36 204.27 o 5 1 2 4127.74 3949.70 73.67 o 7 1 2 167.02 204.78 52.46 o -6 2 2 3097.48 3279.14 85.52 o -4 2 2 9546.37 9173.59 116.78 o -2 2 2 9663.69 8995.38 96.48 o 0 2 2 1576.56 1571.05 23.89 o 2 2 2 31.54 39.49 5.94 o 4 2 2 2185.22 2306.94 39.78 o 6 2 2 6313.29 6403.81 144.52 o -7 3 2 1806.20 1944.07 118.83 o -5 3 2 4541.97 4709.97 139.95 o -3 3 2 52174.55 49507.48 482.81 o -1 3 2 159316.53 170351.17 5803.19 o 1 3 2 188443.66 199773.55 1559.68 o 3 3 2 68800.98 68412.11 1084.54 o 5 3 2 40026.59 39396.01 614.05 o 7 3 2 9652.71 9939.50 226.85 o -6 4 2 906.34 856.04 46.05 o -4 4 2 186.19 218.54 17.53 o -2 4 2 12463.72 12550.76 142.04 o 0 4 2 20278.70 18286.24 207.13 o 2 4 2 34025.84 34264.18 293.99 o 4 4 2 8966.70 8959.29 137.54 o 6 4 2 7074.75 7409.94 151.07 o -7 5 2 10720.01 11982.50 301.55 o -5 5 2 32094.45 32494.18 443.54 o -3 5 2 65639.33 65808.30 638.33 o -1 5 2 34889.07 34615.00 247.02 o 1 5 2 80151.09 84787.40 573.72 o 3 5 2 14620.41 14643.83 153.92 o 5 5 2 1415.21 1511.84 47.23 o 7 5 2 9.22 14.84 34.58 o -6 6 2 905.83 882.54 49.04 o -4 6 2 157.01 177.16 12.97 o -2 6 2 245.04 258.94 9.27 o 0 6 2 8120.45 8572.54 74.13 o 2 6 2 4929.37 5150.87 59.12 o 4 6 2 3699.82 3786.47 122.04 o 6 6 2 5091.51 5126.92 259.01 o -7 7 2 3139.88 3378.99 115.39 o -5 7 2 351.75 361.02 86.08 o -3 7 2 11.77 34.19 6.30 o -1 7 2 20398.38 20823.54 206.46 o 1 7 2 19677.45 19341.70 324.75 o 3 7 2 41785.34 43193.10 769.82 o 5 7 2 6524.04 6840.13 175.89 o 7 7 2 6876.18 7289.63 188.47 o -6 8 2 384.35 336.46 40.07 o -4 8 2 2775.38 2795.30 56.51 o -2 8 2 111.21 145.43 7.96 o 0 8 2 826.58 794.76 19.31 o 2 8 2 2517.50 2501.02 34.67 o 4 8 2 114.66 141.93 29.68 o 6 8 2 1576.49 1418.20 58.70 o -7 9 2 9317.46 10741.22 323.22 o -5 9 2 20070.78 20309.27 317.32 o -3 9 2 44063.88 45134.18 416.66 o -1 9 2 64688.18 61675.31 732.65 o 1 9 2 29501.82 29101.67 273.92 o 3 9 2 9259.39 9226.29 113.16 o 5 9 2 220.32 227.40 48.97 o -6 10 2 1498.04 1407.45 65.93 o -4 10 2 1968.18 2019.57 41.78 o -2 10 2 1192.23 1198.02 29.71 o 0 10 2 28675.24 29258.10 267.30 o 2 10 2 8537.12 8302.07 100.23 o 4 10 2 6814.25 7016.28 262.46 o 6 10 2 1382.96 1339.47 170.77 o -5 11 2 4945.60 4783.26 121.13 o -3 11 2 14274.11 14470.87 162.78 o -1 11 2 36848.34 36684.36 438.14 o 1 11 2 64160.19 59814.92 597.33 o 3 11 2 46212.64 46402.95 1061.39 o 5 11 2 23140.65 23928.16 379.87 o -6 12 2 903.52 929.29 67.77 o -4 12 2 4721.15 4789.80 93.79 o -2 12 2 1857.25 1809.78 86.20 o 0 12 2 2434.42 2440.20 68.41 o 2 12 2 482.27 412.90 19.21 o 4 12 2 2134.72 1994.45 58.55 o 6 12 2 2545.21 2295.96 90.07 o -5 13 2 2595.95 2549.09 91.19 o -3 13 2 7864.92 7521.93 319.39 o -1 13 2 22614.55 23608.97 512.79 o 1 13 2 7424.81 7701.44 102.28 o 3 13 2 2099.00 1865.84 127.80 o 5 13 2 210.75 188.06 46.00 o -6 14 2 6822.02 6067.18 195.86 o -4 14 2 7243.66 7000.46 202.76 o -2 14 2 3696.17 3821.66 191.95 o 0 14 2 962.77 1058.72 30.67 o 2 14 2 6.52 37.21 65.29 o 4 14 2 1549.82 1364.93 52.51 o 6 14 2 18.31 -86.06 94.96 o -5 15 2 993.84 1044.38 69.71 o -3 15 2 1548.34 1468.55 136.65 o -1 15 2 13275.12 14560.51 190.64 o 1 15 2 3366.51 3409.87 75.87 o 3 15 2 5818.86 5523.00 253.25 o 5 15 2 1166.65 1002.81 63.81 o -4 16 2 2581.97 2335.51 252.64 o -2 16 2 3859.36 3914.31 114.56 o 0 16 2 1492.52 1571.19 44.84 o 2 16 2 183.40 91.54 32.65 o 4 16 2 2678.47 2404.58 102.55 o -5 17 2 3152.27 2760.63 288.37 o -3 17 2 11244.79 11342.42 860.82 o -1 17 2 10044.32 11090.47 327.23 o 1 17 2 29613.69 32002.13 420.80 o 3 17 2 10656.31 10031.56 219.69 o 5 17 2 9266.11 8335.63 353.21 o -4 18 2 15.96 28.98 52.01 o -2 18 2 575.24 620.20 40.58 o 0 18 2 3660.62 3981.50 79.85 o 2 18 2 5604.29 5466.08 134.36 o 4 18 2 3389.16 3069.80 269.10 o -3 19 2 8271.06 8379.13 202.80 o -1 19 2 8482.62 9593.87 151.73 o 1 19 2 6440.98 6594.78 128.04 o 3 19 2 1897.99 1808.31 76.66 o -4 20 2 232.55 147.85 57.00 o -2 20 2 803.53 748.58 96.49 o 0 20 2 62.83 73.11 37.10 o 2 20 2 598.06 556.61 46.18 o -3 21 2 7.76 19.17 40.56 o -1 21 2 177.21 187.46 48.97 o 1 21 2 2089.31 2062.89 84.68 o 3 21 2 2420.13 2243.12 114.39 o -2 22 2 18.14 -4.57 53.42 o 0 22 2 6.63 -13.58 50.45 o 2 22 2 23.88 1.41 39.21 o -1 23 2 3689.23 3859.44 132.81 o 1 23 2 2657.14 2496.65 104.51 o -7 1 3 12.07 0.58 91.99 o -5 1 3 1867.84 1757.69 53.49 o -3 1 3 4824.19 4607.49 89.53 o -1 1 3 64623.62 64641.33 445.29 o 1 1 3 91014.66 95358.89 585.17 o 3 1 3 54664.58 53466.76 1282.50 o 5 1 3 19173.94 19147.09 310.01 o 7 1 3 9433.87 9945.66 264.80 o -6 2 3 1156.25 1204.64 51.16 o -4 2 3 7276.83 6826.06 92.29 o -2 2 3 48.29 105.45 14.84 o 0 2 3 2195.87 1834.61 15.74 o 2 2 3 583.42 592.74 9.89 o 4 2 3 1084.13 1134.87 25.69 o 6 2 3 341.30 369.40 34.94 o -7 3 3 2032.41 2069.38 87.80 o -5 3 3 165.47 175.55 32.65 o -3 3 3 878.71 889.53 17.54 o -1 3 3 894.17 932.41 16.35 o 1 3 3 14692.87 15232.56 155.95 o 3 3 3 9731.76 9832.61 125.96 o 5 3 3 1861.40 1901.88 52.81 o 7 3 3 1247.27 1302.34 70.32 o -6 4 3 1816.33 2027.82 68.47 o -4 4 3 494.07 518.32 22.81 o -2 4 3 552.79 619.66 16.33 o 0 4 3 2910.15 2872.55 50.78 o 2 4 3 13760.57 13907.38 111.89 o 4 4 3 5959.19 5824.53 95.53 o 6 4 3 308.76 243.71 33.58 o -7 5 3 2707.35 2677.77 99.83 o -5 5 3 418.36 433.16 29.95 o -3 5 3 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