#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:58:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180811 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014290.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_2014290_Fobs loop_ _publ_author_name 'Kolitsch, Uwe' 'Bartu, Petr' _publ_section_title ; Mg~7~(AsO~4~)~2~(HAsO~4~)~4~: a new magnesium arsenate with a very strong hydrogen bond ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i94 _journal_page_last i96 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.700 _cell_angle_beta 107.890 _cell_angle_gamma 101.160 _cell_length_a 6.6440 _cell_length_b 8.0420 _cell_length_c 9.7500 _exptl_crystal_F_000 478.00 _reflns_d_resolution_high 0.7121 _cod_data_source_file ta1465Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mg7as in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.01 _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' 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 0 986.30 1131.33 19.64 o 2 0 0 134.48 131.89 3.33 o 3 0 0 58.43 77.86 3.01 o 4 0 0 3.15 22.68 6.39 o 5 0 0 528.64 501.98 10.07 o 6 0 0 6015.38 6170.94 102.16 o 7 0 0 560.77 522.03 31.63 o 8 0 0 185.80 196.10 18.12 o -8 1 0 252.29 256.15 26.82 o -7 1 0 83.03 82.06 13.06 o -6 1 0 1744.80 1799.98 42.29 o -5 1 0 7747.11 7692.12 91.15 o -4 1 0 486.30 426.06 6.48 o -3 1 0 1719.30 1926.41 23.14 o -2 1 0 25055.20 23768.00 348.71 o -1 1 0 826.93 789.57 11.37 o 0 1 0 1050.47 1161.32 21.61 o 1 1 0 4248.98 3935.22 52.46 o 2 1 0 62.24 42.42 5.51 o 3 1 0 339.79 386.07 6.22 o 4 1 0 23744.98 23770.31 252.90 o 5 1 0 690.07 662.73 10.93 o 6 1 0 267.93 250.82 8.79 o 7 1 0 840.43 807.08 30.39 o 8 1 0 19.73 -11.15 15.17 o -8 2 0 1044.70 1084.28 41.44 o -7 2 0 1829.50 1916.17 66.17 o -6 2 0 2471.65 2438.89 51.43 o -5 2 0 45.67 37.02 4.62 o -4 2 0 67.55 78.31 3.33 o -3 2 0 145.17 146.49 3.93 o -2 2 0 5359.88 5319.07 63.60 o -1 2 0 18128.21 17725.74 190.61 o 0 2 0 3060.56 2780.02 37.43 o 1 2 0 2.16 16.37 2.49 o 2 2 0 3203.95 3298.94 51.09 o 3 2 0 179.06 166.04 6.22 o 4 2 0 583.64 578.34 8.39 o 5 2 0 5492.66 5594.44 88.83 o 6 2 0 3.40 0.03 8.41 o 7 2 0 97.68 63.00 11.66 o -8 3 0 113.62 112.27 14.81 o -7 3 0 1437.04 1440.64 44.46 o -6 3 0 1656.48 1646.14 28.95 o -5 3 0 1307.86 1297.87 37.17 o -4 3 0 87.41 77.83 4.07 o -3 3 0 5901.93 5970.11 67.28 o -2 3 0 862.96 783.78 10.89 o -1 3 0 1079.34 1291.87 17.87 o 0 3 0 12714.91 13086.42 142.06 o 1 3 0 1887.13 1824.17 22.22 o 2 3 0 4078.60 4232.61 92.02 o 3 3 0 5237.32 5287.89 68.50 o 4 3 0 9.53 10.23 5.11 o 5 3 0 262.05 272.83 15.46 o 6 3 0 177.00 173.07 11.68 o 7 3 0 56.23 68.97 15.55 o -8 4 0 196.00 172.45 16.34 o -7 4 0 615.52 590.59 16.04 o -6 4 0 3056.22 3049.90 61.98 o -5 4 0 189.98 184.57 9.06 o -4 4 0 1195.10 1238.51 16.51 o -3 4 0 5197.85 5439.55 58.83 o -2 4 0 9255.44 9368.94 110.49 o -1 4 0 1367.40 1306.89 18.63 o 0 4 0 1542.52 1573.18 29.38 o 1 4 0 2001.13 1942.48 27.79 o 2 4 0 1.62 8.50 3.28 o 3 4 0 170.14 172.73 5.36 o 4 4 0 6807.67 7059.46 113.70 o 5 4 0 675.02 639.32 23.60 o 6 4 0 1406.02 1385.40 37.57 o -8 5 0 3425.69 3576.55 90.71 o -7 5 0 19.81 7.71 7.63 o -6 5 0 1551.50 1595.19 29.78 o -5 5 0 766.22 802.99 13.57 o -4 5 0 2257.68 2287.78 28.65 o -3 5 0 1453.84 1468.94 20.25 o -2 5 0 5324.51 5608.81 65.38 o -1 5 0 1219.57 1295.17 18.99 o 0 5 0 5496.80 5470.57 63.06 o 1 5 0 1558.42 1584.14 22.64 o 2 5 0 8155.17 8448.83 113.95 o 3 5 0 819.90 846.15 36.97 o 4 5 0 81.45 72.03 15.45 o 5 5 0 113.88 102.75 9.97 o 6 5 0 189.02 205.51 27.18 o -8 6 0 879.14 838.46 27.16 o -7 6 0 115.77 106.33 11.10 o -6 6 0 609.39 601.46 16.13 o -5 6 0 1158.10 1163.50 20.97 o -4 6 0 6092.80 6380.17 74.61 o -3 6 0 3859.05 3983.82 68.31 o -2 6 0 3102.24 3128.24 39.74 o -1 6 0 6.34 5.35 4.89 o 0 6 0 558.23 523.72 9.95 o 1 6 0 275.85 277.32 10.84 o 2 6 0 2899.23 3040.18 115.05 o 3 6 0 1059.44 1057.54 24.55 o 4 6 0 1782.00 1857.71 40.96 o 5 6 0 162.99 146.22 13.41 o -8 7 0 297.04 245.47 29.31 o -7 7 0 2397.60 2596.01 66.41 o -6 7 0 28.23 42.71 8.08 o -5 7 0 567.66 569.21 25.77 o -4 7 0 773.89 725.64 38.92 o -3 7 0 1625.80 1573.53 59.42 o -2 7 0 374.10 337.94 10.45 o -1 7 0 3762.32 3857.94 63.64 o 0 7 0 1423.59 1547.97 33.70 o 1 7 0 2477.47 2517.32 45.66 o 2 7 0 562.92 546.29 30.92 o 3 7 0 147.90 153.70 13.17 o 4 7 0 121.57 119.18 12.97 o -7 8 0 541.16 531.94 28.78 o -6 8 0 98.53 80.56 11.80 o -5 8 0 1724.33 1765.86 82.35 o -4 8 0 20.53 27.50 9.86 o -3 8 0 5699.56 6114.66 113.20 o -2 8 0 376.58 377.35 15.55 o -1 8 0 447.00 474.43 17.57 o 0 8 0 434.94 404.73 16.93 o 1 8 0 2224.77 2236.90 45.39 o 2 8 0 13.22 22.21 18.29 o 3 8 0 2519.78 2605.02 85.91 o -6 9 0 0.36 4.62 12.81 o -5 9 0 844.43 781.06 28.27 o -4 9 0 1738.51 1770.15 48.20 o -3 9 0 1217.08 1180.27 32.39 o -2 9 0 1407.32 1434.85 42.32 o -1 9 0 1053.28 1077.53 50.31 o 0 9 0 133.73 148.85 33.93 o 1 9 0 2436.34 2559.70 64.04 o 2 9 0 113.02 162.70 41.74 o -5 10 0 443.61 402.97 27.36 o -4 10 0 438.11 384.59 20.60 o -3 10 0 25.51 61.57 23.98 o -2 10 0 135.95 142.34 25.05 o -1 10 0 290.06 299.39 35.00 o 0 10 0 177.18 141.44 19.36 o 1 10 0 103.45 67.50 36.24 o 2 -11 1 826.76 802.65 37.73 o 3 -11 1 411.70 370.26 57.21 o -1 -10 1 1075.13 960.11 75.37 o 0 -10 1 725.27 715.33 33.03 o 1 -10 1 361.70 375.65 21.50 o 2 -10 1 130.72 154.66 16.31 o 3 -10 1 18.02 29.24 14.94 o 4 -10 1 87.06 119.64 13.90 o 5 -10 1 1208.05 1131.07 38.84 o -3 -9 1 196.67 186.22 23.56 o -2 -9 1 291.97 284.34 43.70 o -1 -9 1 147.58 133.08 13.65 o 0 -9 1 430.92 444.26 19.08 o 1 -9 1 596.81 589.28 43.00 o 2 -9 1 1641.76 1714.05 43.00 o 3 -9 1 1478.03 1476.56 36.84 o 4 -9 1 1510.73 1607.71 39.98 o 5 -9 1 7.72 -4.07 15.63 o 6 -9 1 9.54 -19.54 26.64 o -4 -8 1 322.03 270.17 23.67 o -3 -8 1 1055.39 1074.01 41.80 o -2 -8 1 1192.82 1095.51 30.92 o -1 -8 1 682.80 662.16 17.84 o 0 -8 1 1422.41 1415.04 33.07 o 1 -8 1 1187.91 1217.55 42.14 o 2 -8 1 0.59 -4.62 7.68 o 3 -8 1 538.71 505.79 14.94 o 4 -8 1 20.73 4.44 8.66 o 5 -8 1 1650.93 1656.59 39.95 o 6 -8 1 572.20 568.46 20.26 o 7 -8 1 411.29 406.11 55.96 o -5 -7 1 761.18 712.97 25.96 o -4 -7 1 49.30 50.91 25.04 o -3 -7 1 318.27 317.80 20.79 o -2 -7 1 127.32 121.30 10.57 o -1 -7 1 4861.03 5096.19 83.60 o 0 -7 1 10.45 24.64 9.25 o 1 -7 1 2933.79 3068.95 98.87 o 2 -7 1 98.37 123.37 11.72 o 3 -7 1 1861.32 1850.06 53.20 o 4 -7 1 821.93 779.57 14.91 o 5 -7 1 2249.54 2280.16 38.92 o 6 -7 1 832.03 829.27 23.96 o 7 -7 1 2283.18 2296.76 51.49 o 8 -7 1 91.26 56.35 27.35 o -5 -6 1 1623.91 1625.32 48.03 o -4 -6 1 1424.22 1380.53 39.30 o -3 -6 1 1294.17 1216.18 29.14 o -2 -6 1 119.27 113.01 7.69 o -1 -6 1 2117.61 2103.93 56.43 o 0 -6 1 1340.15 1315.07 20.12 o 1 -6 1 860.60 855.87 17.07 o 2 -6 1 2091.22 2160.23 31.16 o 3 -6 1 8146.66 8638.67 105.43 o 4 -6 1 840.61 822.70 13.05 o 5 -6 1 3055.71 3208.46 49.87 o 6 -6 1 2.74 7.74 12.08 o 7 -6 1 46.44 37.83 18.47 o 8 -6 1 84.84 100.89 14.26 o -6 -5 1 2223.08 2229.98 72.98 o -5 -5 1 249.07 223.35 13.00 o -4 -5 1 193.52 193.54 9.33 o -3 -5 1 160.52 155.08 7.99 o -2 -5 1 4164.69 4108.19 64.42 o -1 -5 1 8411.95 8575.35 109.23 o 0 -5 1 15807.85 16755.28 194.61 o 1 -5 1 1335.61 1461.25 20.88 o 2 -5 1 408.18 399.55 7.33 o 3 -5 1 94.58 132.14 4.69 o 4 -5 1 2956.87 2987.36 34.89 o 5 -5 1 25.43 26.27 4.00 o 6 -5 1 2960.13 3096.46 45.99 o 7 -5 1 1037.53 996.00 22.47 o 8 -5 1 391.16 375.62 30.02 o -7 -4 1 400.59 393.78 20.47 o -6 -4 1 4518.52 4732.33 113.95 o -5 -4 1 640.60 633.51 16.89 o -4 -4 1 1361.13 1324.30 42.68 o -3 -4 1 2478.22 2553.30 58.60 o -2 -4 1 9717.27 9727.08 114.08 o -1 -4 1 5216.56 5027.60 61.87 o 0 -4 1 1254.60 1189.77 16.87 o 1 -4 1 3382.71 3530.57 42.01 o 2 -4 1 2603.18 2642.72 30.25 o 3 -4 1 1820.16 1858.48 21.90 o 4 -4 1 15715.28 16073.28 165.69 o 5 -4 1 1.47 13.09 8.53 o 6 -4 1 159.78 151.46 6.88 o 7 -4 1 2445.62 2393.93 46.43 o 8 -4 1 286.31 290.16 29.31 o -7 -3 1 3.78 40.41 15.49 o -6 -3 1 146.01 129.10 10.49 o -5 -3 1 84.79 90.67 7.16 o -4 -3 1 847.24 785.14 13.82 o -3 -3 1 918.46 870.25 12.95 o -2 -3 1 15606.70 15857.49 171.66 o -1 -3 1 4487.20 4472.31 71.49 o 0 -3 1 493.29 626.90 13.51 o 1 -3 1 34.59 106.75 2.76 o 2 -3 1 1246.07 986.19 14.96 o 3 -3 1 2876.06 2889.60 33.92 o 4 -3 1 652.38 636.65 15.11 o 5 -3 1 5215.75 5310.46 62.55 o 6 -3 1 18.72 20.04 5.14 o 7 -3 1 202.72 198.64 13.31 o 8 -3 1 2185.54 2289.81 65.04 o -8 -2 1 0.31 -0.23 16.73 o -7 -2 1 2778.52 2899.77 80.81 o -6 -2 1 530.42 505.45 25.94 o -5 -2 1 374.04 321.05 25.76 o -4 -2 1 5281.92 5179.19 59.68 o -3 -2 1 509.25 540.58 8.80 o -2 -2 1 1523.56 1369.15 17.25 o -1 -2 1 10248.71 9758.45 114.03 o 0 -2 1 6.27 37.75 2.22 o 1 -2 1 48.71 51.87 1.76 o 2 -2 1 2226.46 1984.30 23.52 o 3 -2 1 5784.94 5566.67 66.69 o 4 -2 1 1241.34 1154.69 15.97 o 5 -2 1 1731.59 1643.52 22.38 o 6 -2 1 2.60 9.24 11.90 o 7 -2 1 320.34 301.45 15.44 o 8 -2 1 49.49 63.00 15.83 o -8 -1 1 3.09 11.72 15.32 o -7 -1 1 154.66 138.20 20.96 o -6 -1 1 1982.43 1866.05 34.59 o -5 -1 1 132.76 114.99 6.75 o -4 -1 1 29.13 55.78 4.26 o -3 -1 1 6652.47 6302.39 132.73 o -2 -1 1 4751.13 4633.51 65.16 o -1 -1 1 9.30 18.54 3.02 o 0 -1 1 443.92 537.97 9.44 o 1 -1 1 11.23 41.00 1.36 o 2 -1 1 4161.66 3764.94 45.78 o 3 -1 1 5817.73 5407.03 64.41 o 4 -1 1 5421.81 5502.65 65.76 o 5 -1 1 25.57 33.06 7.46 o 6 -1 1 846.47 819.72 21.62 o 7 -1 1 1383.56 1467.31 37.59 o 8 -1 1 374.81 392.84 20.60 o -8 0 1 4372.72 4599.16 132.76 o -7 0 1 204.82 188.14 15.28 o -6 0 1 56.74 55.47 9.59 o -5 0 1 3467.88 3432.81 47.11 o -4 0 1 896.33 879.60 15.59 o -3 0 1 72.07 122.53 4.52 o -2 0 1 23874.78 23513.64 305.47 o -1 0 1 6.99 14.96 1.78 o 0 0 1 43.91 37.91 2.31 o 1 0 1 8812.65 8213.28 99.71 o 3 0 1 1657.88 1524.72 18.81 o 4 0 1 343.85 316.98 9.06 o 5 0 1 4.50 20.43 6.93 o 6 0 1 597.44 570.02 15.19 o 7 0 1 256.24 236.00 12.09 o 8 0 1 2151.94 2164.04 74.48 o -8 1 1 2.45 30.29 14.68 o -7 1 1 60.86 59.44 12.03 o -6 1 1 439.77 393.23 10.66 o -5 1 1 821.20 868.00 14.27 o -4 1 1 40235.68 40912.61 487.51 o -3 1 1 20.23 20.87 4.97 o -2 1 1 824.88 880.48 13.07 o -1 1 1 229.77 286.91 7.64 o 0 1 1 1080.24 1011.39 10.45 o 1 1 1 2202.60 2029.93 21.92 o 3 1 1 547.75 543.90 7.66 o 4 1 1 1445.51 1392.07 16.97 o 5 1 1 49.78 53.46 4.44 o 6 1 1 788.99 750.75 17.24 o 7 1 1 230.37 255.52 16.69 o -9 2 1 1135.35 1120.02 40.33 o -8 2 1 410.31 461.82 22.53 o -7 2 1 351.94 385.80 36.24 o -6 2 1 3868.50 4048.86 64.49 o -5 2 1 88.48 85.82 3.41 o -4 2 1 141.58 160.83 5.33 o -3 2 1 523.95 440.09 7.85 o -2 2 1 1981.49 1923.08 23.42 o -1 2 1 1309.22 1593.35 21.17 o 0 2 1 41621.71 41589.19 410.41 o 1 2 1 17.51 54.67 5.33 o 2 2 1 381.40 358.74 5.51 o 3 2 1 7687.66 7576.68 84.02 o 4 2 1 105.63 110.26 12.26 o 5 2 1 9.90 7.94 9.24 o 6 2 1 1824.68 1932.33 39.44 o 7 2 1 563.73 593.46 24.75 o -9 3 1 1.37 -2.97 14.79 o -8 3 1 0.03 -6.60 13.64 o -7 3 1 401.66 377.71 10.39 o -6 3 1 1893.54 1927.73 35.86 o -5 3 1 9785.57 9843.26 127.37 o -4 3 1 3416.03 3368.39 45.52 o -3 3 1 414.67 645.43 38.03 o -2 3 1 20.14 34.75 3.01 o -1 3 1 47.06 27.05 4.62 o 0 3 1 5138.18 5650.23 59.98 o 1 3 1 6904.84 6856.55 77.77 o 2 3 1 398.32 385.78 6.66 o 3 3 1 2411.30 2417.97 40.25 o 4 3 1 1340.31 1369.34 21.19 o 5 3 1 862.41 822.10 21.15 o 6 3 1 269.07 267.28 12.79 o 7 3 1 1522.27 1553.14 50.78 o -9 4 1 684.81 633.12 30.03 o -8 4 1 126.90 109.06 16.90 o -7 4 1 2045.26 2101.04 60.49 o -6 4 1 867.50 841.27 25.60 o -5 4 1 278.86 276.60 9.06 o -4 4 1 3766.93 3873.54 46.16 o -3 4 1 3287.65 3327.13 42.14 o -2 4 1 9715.58 10415.97 115.75 o -1 4 1 5545.66 5602.39 68.67 o 0 4 1 729.76 749.92 22.58 o 1 4 1 2556.24 2553.41 47.76 o 2 4 1 1002.42 971.31 13.01 o 3 4 1 819.11 805.38 20.26 o 4 4 1 1233.34 1200.55 21.33 o 5 4 1 2231.83 2294.70 46.72 o 6 4 1 6.69 17.90 38.19 o -8 5 1 243.28 221.65 16.70 o -7 5 1 1360.97 1382.44 29.70 o -6 5 1 2644.57 2677.02 48.80 o -5 5 1 2674.13 2773.54 54.32 o -4 5 1 13.13 53.61 12.79 o -3 5 1 2216.24 2201.77 36.15 o -2 5 1 77.53 71.79 9.95 o -1 5 1 926.97 871.65 16.72 o 0 5 1 6647.41 6752.78 77.50 o 1 5 1 2758.28 2791.08 37.77 o 2 5 1 4050.75 4178.15 59.57 o 3 5 1 336.18 339.36 9.13 o 4 5 1 208.25 201.76 11.56 o 5 5 1 969.25 1002.37 29.80 o -8 6 1 786.61 784.33 25.69 o -7 6 1 439.33 413.60 14.39 o -6 6 1 997.38 985.02 22.18 o -5 6 1 71.45 63.57 6.57 o -4 6 1 2521.50 2572.27 37.56 o -3 6 1 644.12 660.76 13.95 o -2 6 1 2726.81 2836.62 39.42 o -1 6 1 631.21 602.22 10.92 o 0 6 1 10.57 7.21 4.25 o 1 6 1 64.11 51.83 5.59 o 2 6 1 737.39 726.46 17.91 o 3 6 1 512.12 507.20 17.84 o 4 6 1 1216.71 1242.20 31.67 o 5 6 1 316.08 283.75 49.39 o -8 7 1 1081.23 1046.06 43.20 o -7 7 1 586.20 668.10 27.66 o -6 7 1 711.46 726.67 37.68 o -5 7 1 8.19 16.20 9.59 o -4 7 1 698.94 693.34 19.08 o -3 7 1 27.36 17.01 8.60 o -2 7 1 496.11 524.24 23.28 o -1 7 1 1385.52 1328.85 26.74 o 0 7 1 3170.06 3231.47 62.72 o 1 7 1 455.24 446.11 25.94 o 2 7 1 499.32 491.61 21.68 o 3 7 1 50.11 52.76 13.45 o 4 7 1 10.27 -3.73 12.34 o -7 8 1 79.73 61.54 18.20 o -6 8 1 238.38 219.81 19.72 o -5 8 1 3037.64 3154.54 82.61 o -4 8 1 1018.75 1007.48 26.40 o -3 8 1 2302.85 2433.86 69.41 o -2 8 1 415.48 411.92 12.97 o -1 8 1 24.29 10.34 10.30 o 0 8 1 100.45 83.67 12.19 o 1 8 1 392.01 375.19 17.59 o 2 8 1 459.16 436.54 21.53 o 3 8 1 412.61 384.33 23.22 o -6 9 1 43.44 75.98 14.93 o -5 9 1 357.95 334.39 18.32 o -4 9 1 69.17 63.13 22.02 o -3 9 1 492.61 498.79 51.17 o -2 9 1 20.81 27.28 12.64 o -1 9 1 4160.42 4376.05 91.60 o 0 9 1 422.31 393.91 20.84 o 1 9 1 314.56 296.14 20.47 o 2 9 1 3.10 26.55 22.73 o -5 10 1 306.28 273.12 19.80 o -4 10 1 3.34 -4.48 15.11 o -3 10 1 2976.92 3061.16 85.46 o -2 10 1 0.65 25.62 14.65 o -1 10 1 6.39 9.27 14.57 o 0 10 1 924.23 933.37 39.99 o 1 -11 2 223.15 242.99 34.46 o 2 -11 2 231.53 184.12 20.77 o 3 -11 2 3342.85 3577.85 110.72 o -1 -10 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