#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223743.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_2223743_Fobs loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; NaSr(AsO~4~)(H~2~O)~9~: the (Sr,As) analogue of nabaphite and nastrophite ; _journal_coeditor_code FJ2248 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i75 _journal_volume 65 _journal_year 2009 _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.6435 _cell_length_b 10.6435 _cell_length_c 10.6435 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.4968 _[local]_cod_data_source_file fj2248Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mw_hunt7_0m in P2(1)3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+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 2 2 4034.72 4544.38 222.41 o -1 2 2 8852.20 8177.50 290.22 o 0 2 2 11026.36 10647.57 531.50 o 1 2 2 8812.33 8277.74 334.75 o 2 2 2 3786.57 4333.43 221.57 o 1 0 3 476.79 342.85 18.42 o 2 0 3 2598.04 2392.58 76.01 o -2 1 3 14864.30 14142.02 430.86 o -1 1 3 4723.81 5005.87 166.73 o 0 1 3 39.34 74.77 5.56 o 1 1 3 4209.34 4399.37 165.71 o 2 1 3 15812.62 15825.58 418.17 o -2 2 3 4205.98 5031.66 128.07 o 0 2 3 6131.15 7124.17 251.61 o 2 2 3 3687.21 4518.69 125.51 o -3 3 3 27473.22 26892.01 1326.65 o -2 3 3 4051.37 4494.96 132.82 o -1 3 3 8916.74 9603.07 304.42 o 0 3 3 11116.29 12503.43 287.71 o 1 3 3 8878.22 9650.27 221.57 o 2 3 3 4142.37 4673.39 119.47 o 3 3 3 27940.63 26382.63 1048.72 o 0 0 4 18004.33 18448.20 1023.77 o 1 0 4 13299.94 15805.68 689.95 o 2 0 4 1170.88 1129.15 29.74 o 3 0 4 404.84 385.46 9.42 o -3 1 4 8678.73 9152.56 225.70 o -2 1 4 11407.63 11289.46 324.48 o -1 1 4 494.92 433.60 12.23 o 0 1 4 44226.81 42943.08 1214.07 o 1 1 4 431.73 358.76 13.31 o 2 1 4 11034.42 11241.43 276.57 o 3 1 4 9693.47 10366.64 187.27 o -3 2 4 805.71 876.50 28.09 o -2 2 4 480.21 538.81 14.96 o 0 2 4 1501.99 1902.75 44.24 o 1 2 4 348.26 493.35 14.29 o 2 2 4 438.71 504.79 12.89 o 3 2 4 1049.27 1148.53 19.33 o -3 3 4 7687.53 7823.26 155.55 o -2 3 4 8365.75 8371.19 163.07 o -1 3 4 15881.60 15615.89 296.40 o 0 3 4 1731.58 1363.50 25.15 o 1 3 4 14836.73 14650.22 275.25 o 2 3 4 8900.20 8921.54 162.25 o 3 3 4 8342.20 8630.58 144.18 o -4 4 4 1273.42 1533.84 39.64 o -3 4 4 2579.27 2665.17 46.87 o -2 4 4 439.36 479.05 8.81 o -1 4 4 1143.03 1326.83 25.39 o 0 4 4 1106.46 1310.98 21.52 o 1 4 4 1271.65 1480.17 22.55 o 2 4 4 361.16 393.53 8.14 o 3 4 4 2904.49 2992.87 46.79 o 4 4 4 949.56 1179.03 42.84 o 1 0 5 3665.59 4130.16 108.34 o 2 0 5 11811.24 11209.85 202.79 o 3 0 5 4908.89 5073.73 85.87 o 4 0 5 2511.77 2431.75 37.28 o -4 1 5 25948.56 25011.41 440.14 o -3 1 5 2029.15 2088.91 102.97 o -2 1 5 14806.89 14214.89 287.29 o -1 1 5 3178.56 3285.33 74.95 o 0 1 5 2889.18 3256.34 67.07 o 1 1 5 2789.76 2917.82 63.15 o 2 1 5 15260.11 15074.25 257.92 o 3 1 5 2863.79 2830.51 51.45 o 4 1 5 25909.78 25135.64 379.01 o -4 2 5 3360.91 3456.74 58.09 o -3 2 5 11308.29 11330.09 186.36 o -2 2 5 1617.47 1773.68 52.29 o -1 2 5 3769.21 3713.90 68.49 o 0 2 5 7905.30 7404.34 118.41 o 1 2 5 4155.54 4091.41 68.32 o 2 2 5 2244.97 2404.80 44.55 o 3 2 5 10471.00 10470.96 172.17 o 4 2 5 3405.72 3524.84 54.49 o -4 3 5 405.81 400.26 7.58 o -3 3 5 12903.69 12709.12 189.71 o -2 3 5 4792.00 4842.80 81.79 o -1 3 5 2453.47 2558.55 45.21 o 0 3 5 3729.77 3515.81 56.53 o 1 3 5 2759.12 2868.61 43.92 o 2 3 5 4653.27 4715.01 72.52 o 3 3 5 11363.44 10926.47 181.46 o -4 4 5 2198.37 2113.00 35.54 o -3 4 5 5789.98 5788.77 83.73 o -2 4 5 2058.32 2143.57 35.35 o -1 4 5 5296.01 5789.28 89.31 o 0 4 5 238.50 273.20 5.81 o 1 4 5 4901.99 5312.99 82.09 o 2 4 5 1835.53 1960.26 32.24 o 3 4 5 4963.73 4952.34 80.69 o 4 4 5 2503.50 2395.59 34.68 o -5 5 5 14894.12 14632.55 414.25 o -4 5 5 979.58 1055.12 17.61 o -3 5 5 13873.13 14167.54 219.85 o -2 5 5 2649.25 2762.02 46.53 o -1 5 5 2363.18 2550.41 36.23 o 0 5 5 546.60 664.03 11.07 o 1 5 5 1781.14 1959.63 33.35 o 2 5 5 2835.25 2970.50 42.79 o 3 5 5 14584.07 14877.16 208.74 o 4 5 5 1076.37 1142.87 17.62 o 5 5 5 15446.55 15181.39 410.08 o 0 0 6 12879.12 13000.01 292.13 o 1 0 6 59.86 96.64 3.76 o 2 0 6 7160.07 7045.23 127.00 o 3 0 6 2699.11 2847.19 43.13 o 4 0 6 39.20 56.12 2.62 o 5 0 6 6999.90 6754.25 97.39 o -5 1 6 330.76 307.52 7.41 o -4 1 6 1411.07 1337.14 25.42 o -3 1 6 5411.82 5702.71 91.70 o -2 1 6 3538.46 3496.06 60.63 o -1 1 6 3127.85 3145.85 48.85 o 0 1 6 9407.52 8853.67 136.91 o 1 1 6 2516.25 2551.20 51.45 o 2 1 6 3653.13 3651.01 58.74 o 3 1 6 4847.91 5177.50 81.77 o 4 1 6 1632.15 1553.93 22.17 o 5 1 6 415.73 412.50 6.88 o -5 2 6 7481.29 7532.99 117.45 o -4 2 6 1585.05 1739.38 34.66 o -3 2 6 1259.21 1239.07 21.03 o -2 2 6 1755.95 1810.64 35.11 o -1 2 6 8916.47 8610.88 148.46 o 0 2 6 9616.14 9300.68 140.93 o 1 2 6 9720.22 9500.77 145.27 o 2 2 6 1332.67 1362.97 25.32 o 3 2 6 1240.59 1289.04 19.89 o 4 2 6 2042.06 2228.65 30.43 o 5 2 6 7243.92 7118.87 110.68 o -5 3 6 64.38 78.01 3.29 o -4 3 6 1017.99 1051.09 17.68 o -3 3 6 3924.59 4251.01 69.89 o -2 3 6 2309.81 2279.42 40.04 o -1 3 6 4679.45 4896.80 82.23 o 0 3 6 954.62 1023.55 16.70 o 1 3 6 5134.83 5314.89 82.08 o 2 3 6 2684.64 2670.09 37.29 o 3 3 6 4053.20 4386.87 67.57 o 4 3 6 1026.23 1082.44 17.16 o 5 3 6 84.15 101.17 3.59 o -5 4 6 6082.88 6053.10 88.57 o -4 4 6 2350.00 2582.95 38.35 o -3 4 6 646.03 679.73 12.87 o -1 4 6 10679.93 10815.50 176.84 o 0 4 6 1419.84 1403.81 22.61 o 1 4 6 10974.83 11163.55 159.64 o 2 4 6 493.88 566.06 9.82 o 3 4 6 819.70 871.00 12.35 o 4 4 6 2145.02 2365.86 37.00 o 5 4 6 5288.00 5248.32 85.15 o -5 5 6 1010.98 998.84 15.84 o -4 5 6 49.66 67.46 3.42 o -3 5 6 7022.02 7170.27 113.77 o -2 5 6 844.97 957.77 13.94 o -1 5 6 2856.38 3107.09 51.13 o 0 5 6 644.08 780.67 12.96 o 1 5 6 3303.71 3555.82 48.83 o 2 5 6 640.21 736.74 13.50 o 3 5 6 7303.60 7372.92 102.66 o 4 5 6 103.92 116.58 3.95 o 5 5 6 757.43 756.87 15.56 o -6 6 6 3269.77 3486.09 103.52 o -5 6 6 587.95 585.59 10.61 o -4 6 6 4622.21 4737.14 66.44 o -3 6 6 395.80 459.28 8.87 o -2 6 6 3794.71 3821.35 55.34 o -1 6 6 1626.41 1644.69 25.68 o 0 6 6 9549.95 9413.32 135.67 o 1 6 6 1525.07 1543.66 23.76 o 2 6 6 3376.12 3422.02 53.68 o 3 6 6 263.71 313.39 7.72 o 4 6 6 3908.01 3952.42 64.21 o 5 6 6 445.82 469.32 10.93 o 6 6 6 3577.97 3840.09 102.54 o 1 0 7 4868.71 4961.95 81.75 o 2 0 7 3819.88 4157.67 66.08 o 3 0 7 660.35 708.26 11.83 o 4 0 7 18292.44 18779.23 269.42 o 5 0 7 621.83 558.11 9.58 o 6 0 7 7571.36 7583.96 111.88 o -6 1 7 1456.20 1513.09 45.59 o -5 1 7 3174.03 3280.38 49.60 o -4 1 7 1561.03 1597.53 25.23 o -3 1 7 1645.67 1739.99 33.39 o -2 1 7 1166.51 1180.20 26.44 o -1 1 7 143.21 141.28 3.51 o 0 1 7 403.66 395.90 7.15 o 1 1 7 97.68 98.52 3.32 o 2 1 7 826.85 878.81 15.64 o 3 1 7 1182.45 1329.50 22.82 o 4 1 7 1599.04 1640.75 24.68 o 5 1 7 2981.43 3075.54 45.01 o 6 1 7 2077.18 2039.63 30.20 o -6 2 7 4881.80 4866.69 79.31 o -5 2 7 14151.12 13614.87 213.79 o -4 2 7 9265.81 9404.38 147.64 o -3 2 7 10158.93 10555.91 160.69 o -2 2 7 5949.25 6021.17 94.75 o -1 2 7 3600.80 3892.19 63.53 o 0 2 7 7967.20 8204.49 117.98 o 1 2 7 3924.70 4244.38 60.58 o 2 2 7 6118.50 6233.79 92.72 o 3 2 7 10135.45 10667.11 160.23 o 4 2 7 9289.75 9518.86 139.80 o 5 2 7 14299.86 13823.63 202.47 o 6 2 7 5264.96 5260.48 75.47 o -6 3 7 1873.60 1866.48 31.11 o -5 3 7 1459.07 1519.85 24.24 o -4 3 7 534.91 593.71 10.14 o -3 3 7 1461.37 1458.96 38.32 o -2 3 7 28.55 42.23 2.74 o -1 3 7 336.89 403.87 7.66 o 0 3 7 1019.05 983.63 15.49 o 1 3 7 376.06 439.87 7.93 o 2 3 7 19.17 22.33 2.55 o 3 3 7 988.45 1047.98 22.85 o 4 3 7 438.80 483.26 9.50 o 5 3 7 1471.60 1527.59 23.57 o 6 3 7 2140.68 2112.77 31.15 o -6 4 7 202.75 223.88 6.13 o -5 4 7 9026.76 8955.51 139.41 o -4 4 7 1553.64 1604.12 24.76 o -3 4 7 13681.99 13697.80 200.39 o -2 4 7 1051.84 1048.07 17.27 o -1 4 7 2498.08 2554.50 38.26 o 0 4 7 7827.81 7712.32 114.50 o 1 4 7 2467.40 2527.85 37.32 o 2 4 7 1133.91 1092.40 16.14 o 3 4 7 13408.13 13443.36 198.55 o 4 4 7 1394.63 1420.41 23.22 o 5 4 7 9490.50 9335.68 135.01 o -6 5 7 43.65 61.51 4.43 o -5 5 7 1882.57 1864.29 31.48 o -4 5 7 622.06 691.17 12.78 o -3 5 7 2805.74 2859.04 41.22 o -2 5 7 2361.71 2201.37 32.99 o -1 5 7 1333.76 1460.13 20.56 o 0 5 7 338.17 262.58 5.99 o 1 5 7 1166.56 1256.31 19.58 o 2 5 7 1816.42 1665.12 28.54 o 3 5 7 2451.09 2505.76 39.04 o 4 5 7 717.96 784.82 12.58 o 5 5 7 2029.88 2028.43 30.44 o 6 5 7 32.33 50.43 4.77 o -6 6 7 1999.82 2028.21 35.24 o -5 6 7 3708.06 3706.50 60.13 o -4 6 7 6599.42 6666.12 102.02 o -3 6 7 3394.89 3406.93 54.46 o -2 6 7 4568.14 4605.50 71.84 o -1 6 7 2087.24 2048.48 29.89 o 0 6 7 871.17 827.60 13.64 o 1 6 7 1922.21 1874.62 29.16 o 2 6 7 5091.81 5047.45 69.98 o 3 6 7 3383.40 3367.08 49.31 o 4 6 7 6420.56 6410.02 101.65 o 5 6 7 3924.59 3901.30 59.81 o 6 6 7 2167.22 2181.20 34.93 o -7 7 7 118.19 109.98 10.93 o -6 7 7 2656.62 2646.03 44.25 o -5 7 7 3077.75 3026.08 55.96 o -3 7 7 2232.29 2192.39 37.45 o -2 7 7 1909.43 1917.69 29.31 o -1 7 7 368.08 321.27 11.44 o 0 7 7 477.80 524.93 10.09 o 1 7 7 224.77 198.14 5.38 o 2 7 7 1742.37 1698.57 28.27 o 3 7 7 2569.59 2506.22 36.71 o 4 7 7 341.83 330.07 8.10 o 5 7 7 3700.25 3618.72 52.83 o 6 7 7 2695.16 2683.87 42.65 o 7 7 7 114.57 106.40 10.70 o 0 0 8 25386.24 26338.29 591.34 o 1 0 8 439.84 366.46 8.22 o 2 0 8 3464.35 3386.85 55.94 o 3 0 8 6782.68 6608.06 104.88 o 4 0 8 904.61 912.32 15.15 o 5 0 8 6285.12 6303.06 95.14 o 6 0 8 2094.10 2131.26 33.14 o 7 0 8 2.11 8.77 3.95 o -7 1 8 3056.76 3073.59 48.66 o -6 1 8 880.64 814.65 17.54 o -5 1 8 3048.41 3030.76 41.06 o -4 1 8 565.16 562.04 10.79 o -2 1 8 1573.01 1690.59 28.19 o -1 1 8 118.18 142.26 4.20 o 0 1 8 672.14 731.57 12.02 o 1 1 8 136.52 162.55 4.28 o 2 1 8 1687.12 1835.97 25.60 o 3 1 8 264.28 308.21 6.89 o 4 1 8 740.45 717.70 11.12 o 5 1 8 2736.56 2694.82 42.92 o 6 1 8 1179.13 1103.91 15.90 o 7 1 8 2934.48 2908.73 45.88 o -7 2 8 4091.04 4107.74 64.12 o -6 2 8 2999.70 2975.23 48.58 o -5 2 8 3452.71 3388.95 49.54 o -4 2 8 1857.04 1831.75 33.70 o -3 2 8 3631.65 3587.82 53.46 o -2 2 8 7978.70 7846.00 120.23 o -1 2 8 12483.57 12754.17 187.75 o 0 2 8 10598.58 10669.44 157.28 o 1 2 8 11972.50 12183.22 182.36 o 2 2 8 8618.00 8542.76 115.40 o 3 2 8 3440.91 3421.78 53.22 o 4 2 8 2196.21 2215.88 29.74 o 5 2 8 2929.84 2874.90 46.70 o 6 2 8 3146.25 3161.49 46.25 o 7 2 8 4071.61 4029.39 63.85 o -7 3 8 816.16 860.32 15.67 o -6 3 8 1245.50 1265.11 23.03 o -5 3 8 950.24 980.08 18.10 o -3 3 8 832.62 823.39 16.49 o -2 3 8 81.55 50.19 3.23 o -1 3 8 74.69 63.10 3.09 o 0 3 8 2190.90 2143.35 31.68 o 1 3 8 53.71 56.50 3.07 o 2 3 8 137.48 108.75 4.05 o 3 3 8 983.34 997.07 15.25 o 4 3 8 410.46 406.97 8.45 o 5 3 8 1044.03 1078.16 17.14 o 6 3 8 1295.51 1306.95 21.00 o 7 3 8 587.01 623.56 13.08 o -7 4 8 4341.60 4482.91 79.45 o -6 4 8 292.69 295.57 8.69 o -5 4 8 2221.39 2125.72 32.68 o -4 4 8 7741.91 7462.67 113.61 o -3 4 8 607.64 575.17 11.62 o -2 4 8 5704.51 5437.81 81.40 o -1 4 8 11796.59 11811.68 172.63 o 0 4 8 747.72 789.61 12.71 o 1 4 8 11581.08 11585.30 164.13 o 2 4 8 5795.54 5524.74 76.02 o 3 4 8 867.43 810.97 14.80 o 4 4 8 7688.06 7463.41 115.83 o 5 4 8 1999.80 1927.91 31.68 o 6 4 8 350.66 355.12 8.17 o 7 4 8 4727.63 4772.11 71.07 o -7 5 8 34.31 43.12 5.96 o -6 5 8 3065.61 3221.15 51.41 o -5 5 8 27.39 46.49 4.25 o -4 5 8 1262.37 1308.21 19.46 o -3 5 8 1367.69 1408.22 23.10 o -2 5 8 2510.81 2396.83 36.26 o -1 5 8 584.09 629.38 11.24 o 0 5 8 406.71 392.24 7.80 o 1 5 8 706.58 752.43 11.16 o 2 5 8 2508.87 2397.30 34.56 o 3 5 8 1434.50 1484.73 22.47 o 4 5 8 1059.14 1053.24 19.20 o 5 5 8 33.39 46.22 4.23 o 6 5 8 2472.31 2588.97 42.89 o 7 5 8 97.93 112.05 5.53 o -7 6 8 2848.73 2871.62 46.26 o -6 6 8 3109.25 3165.21 50.38 o -5 6 8 861.76 929.10 16.61 o -4 6 8 965.61 973.33 16.65 o -3 6 8 3718.68 3722.75 56.37 o -2 6 8 3102.48 3129.39 45.61 o -1 6 8 3794.45 3770.02 62.18 o 0 6 8 4744.08 4799.35 73.77 o 1 6 8 4601.37 4566.78 60.88 o 2 6 8 2966.10 2927.14 44.24 o 3 6 8 3526.65 3459.34 53.33 o 4 6 8 872.02 877.64 15.87 o 5 6 8 785.59 858.78 16.22 o 6 6 8 2910.43 2952.19 48.52 o 7 6 8 2426.10 2415.28 40.91 o -7 7 8 2297.83 2381.55 41.03 o -6 7 8 1732.69 1758.37 46.02 o -5 7 8 854.91 874.37 17.96 o -4 7 8 2534.13 2635.32 39.85 o -3 7 8 87.02 98.56 5.72 o -2 7 8 1329.60 1334.44 24.63 o -1 7 8 1212.28 1181.27 21.64 o 0 7 8 351.32 333.07 8.19 o 1 7 8 1428.80 1401.16 21.12 o 2 7 8 1553.69 1548.08 23.33 o 3 7 8 18.46 24.36 4.01 o 4 7 8 2298.67 2344.21 39.89 o 5 7 8 980.70 994.17 17.12 o 6 7 8 1242.50 1283.09 23.40 o 7 7 8 2426.30 2502.87 39.60 o -8 8 8 3953.61 3989.99 119.67 o -7 8 8 31.84 36.29 6.73 o -6 8 8 1619.43 1641.99 30.56 o -5 8 8 2076.92 2186.81 37.50 o -4 8 8 500.15 493.19 12.30 o -3 8 8 2142.00 2180.29 36.32 o -2 8 8 2459.46 2436.74 40.83 o -1 8 8 97.48 92.78 5.30 o 0 8 8 6328.01 6428.78 103.66 o 1 8 8 202.40 199.39 10.13 o 2 8 8 2575.55 2515.85 38.57 o 3 8 8 2073.70 2070.94 34.38 o 4 8 8 576.11 560.39 11.80 o 5 8 8 2104.53 2179.98 35.56 o 6 8 8 1628.48 1660.08 27.10 o 7 8 8 32.68 42.49 6.28 o 8 8 8 4324.07 4391.38 110.12 o 1 0 9 1726.17 1693.09 29.91 o 2 0 9 5291.89 5232.46 86.01 o 3 0 9 421.60 521.63 10.75 o 4 0 9 13035.53 13012.32 206.04 o 5 0 9 904.69 915.61 16.06 o 6 0 9 1223.33 1201.59 20.26 o 7 0 9 2638.00 2549.74 43.11 o 8 0 9 245.02 227.98 7.44 o -8 1 9 1546.44 1528.00 26.34 o -7 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