#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/67/2236705.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_2236705_Fobs loop_ _publ_author_name 'Downs, Gordon W.' 'Yang, Betty N.' 'Thompson, Richard M.' 'Wenz, Michelle D.' 'Andrade, Marcelo B.' _publ_section_title ; Redetermination of durangite, NaAl(AsO~4~)F ; _journal_coeditor_code WM2690 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i86 _journal_page_last i87 _journal_volume 68 _journal_year 2012 _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 115.447 _cell_angle_gamma 90.000 _cell_length_a 6.5789 _cell_length_b 8.5071 _cell_length_c 7.0212 _exptl_crystal_F_000 395.08 _reflns_d_resolution_high 0.6590 _[local]_cod_data_source_file wm2690Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' durangite in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.46 _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 34940.20 32427.68 1093.89 o 4 0 0 18988.82 18913.85 402.29 o 6 0 0 10208.49 9795.57 129.74 o 8 0 0 4639.99 4453.84 62.81 o 1 1 0 93.95 109.91 2.55 o 3 1 0 821.15 942.72 9.86 o 5 1 0 561.54 511.37 7.62 o 7 1 0 65.23 62.57 3.44 o 0 2 0 1753.60 1794.56 26.36 o 2 2 0 4260.20 4422.28 33.70 o 4 2 0 46.73 45.37 2.29 o 6 2 0 82.70 82.16 4.27 o 8 2 0 679.91 674.40 9.93 o 1 3 0 21101.94 20510.05 391.31 o 3 3 0 26257.65 25756.67 203.01 o 5 3 0 13155.74 12759.01 129.37 o 7 3 0 6447.11 6177.76 59.54 o 0 4 0 1008.40 1025.90 25.83 o 2 4 0 515.15 522.88 6.18 o 4 4 0 54.89 66.61 3.26 o 6 4 0 66.61 65.09 3.31 o 8 4 0 97.13 92.98 4.19 o 1 5 0 1789.41 1836.58 20.28 o 3 5 0 5702.10 5706.61 63.76 o 5 5 0 2912.13 2820.92 36.03 o 7 5 0 1617.41 1546.10 22.62 o 0 6 0 7662.79 7608.02 110.88 o 2 6 0 12046.17 12068.92 116.43 o 4 6 0 5142.65 5130.02 55.24 o 6 6 0 3027.58 2962.19 38.64 o 1 7 0 508.90 504.02 7.02 o 3 7 0 438.90 450.50 8.29 o 5 7 0 2222.57 2204.64 45.52 o 7 7 0 160.59 154.96 6.51 o 0 8 0 8556.07 8255.44 144.68 o 2 8 0 2491.68 2532.55 31.24 o 4 8 0 2071.20 2037.37 35.48 o 6 8 0 1453.24 1446.12 21.91 o 1 9 0 4212.08 4197.24 54.56 o 3 9 0 1446.29 1505.24 24.74 o 5 9 0 1961.32 2005.09 70.05 o 0 10 0 2539.14 2515.20 50.07 o 2 10 0 2676.80 2646.06 41.61 o 4 10 0 761.48 724.37 19.67 o 1 11 0 1233.02 1235.81 23.30 o 3 11 0 1355.14 1351.60 25.00 o 0 12 0 491.56 497.11 22.29 o 2 12 0 618.00 585.36 17.04 o -9 1 1 1156.07 1171.74 14.66 o -7 1 1 2169.17 2074.76 21.77 o -5 1 1 1569.28 1472.26 14.79 o -3 1 1 90.07 61.31 2.74 o -1 1 1 8333.73 8366.52 103.12 o 1 1 1 9218.78 8758.10 88.88 o 3 1 1 4490.91 4385.57 34.81 o 5 1 1 1293.23 1254.44 14.04 o 7 1 1 444.70 458.40 14.15 o -8 2 1 332.53 310.69 6.06 o -6 2 1 2808.39 2711.32 29.68 o -4 2 1 3026.61 3051.81 33.73 o -2 2 1 7476.52 7777.17 141.96 o 0 2 1 5760.65 5768.51 63.09 o 2 2 1 368.16 307.65 3.73 o 4 2 1 4387.05 4207.28 37.14 o 6 2 1 1406.72 1356.36 15.59 o 8 2 1 879.11 873.02 12.25 o -9 3 1 822.31 808.63 12.49 o -7 3 1 742.94 709.17 10.33 o -5 3 1 327.95 358.61 5.81 o -3 3 1 2990.13 3196.62 30.61 o -1 3 1 349.12 337.47 6.65 o 1 3 1 10838.72 11521.15 129.30 o 3 3 1 2221.37 2301.43 19.04 o 5 3 1 198.69 197.96 4.76 o 7 3 1 632.72 615.29 9.37 o -8 4 1 971.15 976.53 13.95 o -6 4 1 601.83 555.98 9.69 o -4 4 1 6442.64 6335.00 61.92 o -2 4 1 3690.12 3621.17 31.77 o 0 4 1 100.45 59.85 3.19 o 2 4 1 2471.07 2387.50 22.96 o 4 4 1 781.03 770.00 9.34 o 6 4 1 3019.35 2970.37 33.23 o 8 4 1 945.14 960.29 13.18 o -7 5 1 296.20 287.28 8.11 o -5 5 1 387.56 373.57 7.25 o -3 5 1 2728.80 2814.77 27.55 o -1 5 1 82.39 88.31 2.85 o 1 5 1 2239.33 2318.20 25.32 o 3 5 1 698.39 690.78 7.97 o 5 5 1 262.98 275.68 5.83 o 7 5 1 747.82 746.35 10.80 o -8 6 1 191.71 194.91 6.70 o -6 6 1 1950.52 1920.15 26.15 o -4 6 1 2964.41 2948.39 32.73 o -2 6 1 4722.54 4862.84 48.13 o 0 6 1 2391.64 2504.61 27.35 o 2 6 1 412.12 445.14 7.61 o 4 6 1 2857.82 2869.25 46.00 o 6 6 1 1488.29 1451.74 25.97 o -7 7 1 1324.55 1343.40 20.32 o -5 7 1 1393.07 1385.67 19.78 o -3 7 1 1157.38 1165.59 14.54 o -1 7 1 3118.49 3092.20 36.44 o 1 7 1 2957.83 2889.19 31.81 o 3 7 1 2200.02 2223.64 26.02 o 5 7 1 1290.89 1287.28 19.50 o 7 7 1 543.24 551.60 11.95 o -6 8 1 11.77 14.16 3.21 o -4 8 1 171.61 173.24 6.68 o -2 8 1 159.81 165.25 4.87 o 0 8 1 0.73 2.69 3.59 o 2 8 1 28.26 30.79 2.55 o 4 8 1 45.71 44.94 3.85 o 6 8 1 58.28 58.74 4.87 o -5 9 1 994.34 998.43 19.89 o -3 9 1 527.62 525.55 11.31 o -1 9 1 2489.33 2426.62 33.51 o 1 9 1 2401.66 2401.31 33.51 o 3 9 1 1886.48 1912.53 31.42 o 5 9 1 714.12 719.46 15.14 o -6 10 1 1177.21 1152.54 34.64 o -4 10 1 631.93 608.03 17.93 o -2 10 1 1273.34 1291.57 25.12 o 0 10 1 1880.27 1926.17 28.36 o 2 10 1 856.96 870.55 23.95 o 4 10 1 1496.40 1506.77 54.89 o -5 11 1 84.55 76.50 9.79 o -3 11 1 433.33 427.97 14.65 o -1 11 1 217.04 227.80 8.86 o 1 11 1 1710.03 1710.18 29.80 o 3 11 1 627.91 594.47 14.78 o -2 12 1 1099.08 1136.40 22.59 o 0 12 1 650.81 653.98 18.69 o 2 12 1 1291.84 1292.10 25.00 o -8 0 2 3213.28 3156.29 44.94 o -6 0 2 8697.88 8427.93 111.82 o -4 0 2 2988.74 3096.56 38.63 o 0 0 2 9423.60 9524.35 194.97 o 2 0 2 16297.46 16151.63 194.88 o 4 0 2 9934.17 10153.66 115.12 o 6 0 2 1021.53 1018.88 20.95 o 8 0 2 1356.88 1318.68 48.82 o -9 1 2 366.15 358.79 7.09 o -7 1 2 2436.18 2367.07 23.99 o -5 1 2 1861.08 1890.23 18.13 o -3 1 2 5670.90 5758.50 79.52 o -1 1 2 14137.83 14213.50 293.89 o 3 1 2 5255.27 5149.42 41.62 o 5 1 2 1402.05 1385.86 15.74 o 7 1 2 1004.67 1000.86 13.46 o -8 2 2 3396.74 3319.03 37.10 o -6 2 2 5475.28 5402.63 56.14 o -4 2 2 10261.77 10200.51 123.94 o 0 2 2 14698.77 14452.10 125.72 o 2 2 2 14932.55 15016.22 125.17 o 4 2 2 5603.00 5606.26 49.38 o 6 2 2 3304.44 3249.55 33.36 o -9 3 2 1108.20 1077.22 14.74 o -7 3 2 935.93 891.63 13.37 o -5 3 2 3859.93 3889.60 46.88 o -3 3 2 10526.41 11190.58 103.85 o -1 3 2 10670.71 11179.38 156.33 o 1 3 2 6787.75 6972.81 65.17 o 3 3 2 1820.74 1875.18 17.52 o 5 3 2 2434.57 2440.41 25.41 o 7 3 2 1823.65 1834.61 21.12 o -8 4 2 309.34 308.68 9.21 o -6 4 2 735.69 738.25 11.36 o -4 4 2 1925.13 1970.08 22.55 o -2 4 2 4126.79 4452.63 45.99 o 0 4 2 2749.27 2807.81 32.24 o 2 4 2 1311.20 1288.83 13.43 o 4 4 2 836.06 814.09 10.10 o 6 4 2 614.23 600.85 9.16 o -7 5 2 3008.38 2915.35 37.40 o -5 5 2 9080.51 9139.23 107.86 o -3 5 2 19899.73 20648.78 191.76 o -1 5 2 20522.82 20923.52 265.71 o 1 5 2 14829.59 14905.67 169.98 o 3 5 2 5787.98 5982.27 59.31 o 5 5 2 6192.22 6121.20 64.64 o 7 5 2 4009.00 3947.97 46.05 o -8 6 2 511.71 523.39 10.20 o -6 6 2 485.22 495.04 9.14 o -4 6 2 1937.58 1952.63 25.16 o -2 6 2 326.95 336.95 7.09 o 0 6 2 2117.26 2097.33 25.42 o 2 6 2 1494.86 1453.24 19.05 o 4 6 2 500.57 507.91 8.86 o 6 6 2 779.24 780.57 18.69 o -7 7 2 103.83 103.31 6.51 o -5 7 2 580.03 598.94 10.32 o -3 7 2 57.41 77.80 7.21 o -1 7 2 10.87 19.53 7.63 o 1 7 2 1939.84 1981.07 24.92 o 3 7 2 239.36 252.82 6.00 o 5 7 2 279.33 279.83 8.02 o -6 8 2 7416.95 7433.78 116.34 o -4 8 2 5530.02 5531.48 83.06 o -2 8 2 11342.56 11298.67 138.29 o 0 8 2 9237.65 9387.71 105.65 o 2 8 2 10330.95 10334.88 128.06 o 4 8 2 8137.24 8027.22 93.93 o 6 8 2 2192.44 2138.88 41.25 o -7 9 2 396.87 388.28 16.18 o -5 9 2 47.94 49.57 4.87 o -3 9 2 38.41 42.41 3.72 o -1 9 2 248.64 258.19 29.74 o 1 9 2 20.54 25.74 3.52 o 3 9 2 601.44 627.23 11.72 o 5 9 2 41.97 46.22 5.40 o -6 10 2 127.96 131.07 7.19 o -4 10 2 92.30 96.90 6.31 o -2 10 2 139.86 162.11 13.24 o 0 10 2 90.42 100.91 6.45 o 2 10 2 372.03 378.65 10.91 o 4 10 2 75.26 69.67 7.83 o -5 11 2 3238.74 3257.32 63.04 o -3 11 2 4191.47 3978.82 139.53 o -1 11 2 4343.01 4333.20 65.17 o 1 11 2 4423.46 4263.99 75.06 o 3 11 2 3010.13 2954.13 47.60 o -2 12 2 145.79 139.56 8.12 o 0 12 2 4.35 1.46 5.24 o 2 12 2 31.58 25.81 6.62 o -9 1 3 622.21 628.04 15.91 o -7 1 3 2905.59 2810.90 30.78 o -5 1 3 3495.93 3487.68 46.57 o -3 1 3 3489.52 3300.07 47.31 o 1 1 3 1494.46 1393.05 14.53 o 3 1 3 4662.21 4670.71 38.39 o 5 1 3 1757.58 1747.54 19.57 o 7 1 3 849.17 876.49 12.78 o -8 2 3 1539.15 1511.79 18.07 o -6 2 3 873.36 869.17 10.79 o -4 2 3 1767.88 1829.11 36.10 o -2 2 3 9836.09 10353.85 118.37 o 0 2 3 2774.57 2738.60 26.48 o 2 2 3 3888.03 3837.96 37.23 o 4 2 3 875.27 887.05 10.27 o 6 2 3 730.88 715.69 13.16 o -9 3 3 305.65 292.23 7.38 o -7 3 3 455.46 454.90 7.63 o -5 3 3 4168.45 4242.96 49.99 o -3 3 3 359.70 365.12 4.91 o -1 3 3 1324.87 1359.38 14.08 o 1 3 3 1986.79 2091.42 25.05 o 3 3 3 738.56 802.27 8.87 o 5 3 3 1786.09 1763.24 19.82 o 7 3 3 77.88 78.22 4.49 o -8 4 3 531.51 549.41 9.38 o -6 4 3 998.73 1007.12 14.05 o -4 4 3 1845.98 1828.46 24.29 o -2 4 3 2007.81 1904.97 20.73 o 0 4 3 9034.19 8832.68 90.47 o 2 4 3 553.67 533.54 6.52 o 4 4 3 888.09 894.99 11.29 o 6 4 3 1066.80 1097.58 14.46 o -9 5 3 334.73 337.96 9.92 o -7 5 3 140.88 147.89 7.57 o -5 5 3 1498.12 1510.20 19.86 o -3 5 3 216.70 246.27 4.63 o -1 5 3 1647.62 1663.33 20.44 o 1 5 3 1416.03 1387.99 14.47 o 3 5 3 150.29 151.18 7.43 o 5 5 3 864.45 877.19 13.67 o -8 6 3 1097.59 1128.39 16.86 o -6 6 3 451.46 451.91 8.34 o -4 6 3 1212.57 1253.68 20.84 o -2 6 3 5864.52 5933.89 67.07 o 0 6 3 2945.11 2888.32 37.90 o 2 6 3 2269.79 2323.44 28.97 o 4 6 3 531.51 529.67 9.56 o 6 6 3 483.64 491.86 21.86 o -7 7 3 1581.11 1630.47 22.83 o -5 7 3 1828.99 1838.06 29.94 o -3 7 3 2264.85 2229.52 29.83 o -1 7 3 1423.07 1433.60 18.92 o 1 7 3 1601.03 1600.05 23.39 o 3 7 3 2293.13 2343.65 37.18 o 5 7 3 1059.79 1032.11 29.10 o -6 8 3 23.19 24.78 3.71 o -4 8 3 0.88 1.48 2.63 o -2 8 3 202.12 190.79 5.68 o 0 8 3 161.95 179.01 10.82 o 2 8 3 11.87 17.73 3.74 o 4 8 3 39.69 44.99 5.08 o -7 9 3 1411.97 1483.85 26.72 o -5 9 3 1421.35 1426.41 25.54 o -3 9 3 1653.44 1669.37 29.10 o -1 9 3 656.31 653.31 13.98 o 1 9 3 1086.33 1113.00 18.61 o 3 9 3 1967.98 1978.27 33.50 o -6 10 3 811.38 816.06 17.50 o -4 10 3 1016.09 998.73 21.31 o -2 10 3 1672.83 1655.27 28.11 o 0 10 3 582.43 563.88 13.83 o 2 10 3 1500.61 1534.17 46.55 o -5 11 3 1288.34 1249.11 28.76 o -3 11 3 146.89 142.75 9.27 o -1 11 3 215.14 214.98 14.40 o 1 11 3 412.22 395.76 14.43 o -2 12 3 728.86 712.89 20.92 o 0 12 3 1773.58 1739.02 36.69 o -8 0 4 7260.87 7058.96 189.02 o -6 0 4 11385.88 12214.25 248.68 o -4 0 4 35895.23 35653.00 507.70 o -2 0 4 27068.33 27321.67 722.11 o 0 0 4 13268.07 13088.17 158.25 o 2 0 4 18560.66 18576.49 224.07 o 4 0 4 8088.53 8275.85 96.19 o 6 0 4 6801.86 6864.89 136.59 o -9 1 4 106.99 117.29 5.12 o -7 1 4 8.80 12.90 1.80 o -5 1 4 301.86 317.32 6.01 o -3 1 4 203.19 211.96 3.53 o -1 1 4 762.65 851.35 17.97 o 1 1 4 307.35 299.26 4.62 o 3 1 4 10.66 11.76 2.01 o 5 1 4 90.09 85.97 4.18 o -8 2 4 27.34 33.79 2.91 o -6 2 4 1586.58 1512.07 43.72 o -4 2 4 1173.72 1219.63 25.20 o -2 2 4 865.84 823.73 9.09 o 0 2 4 236.62 233.46 3.77 o 2 2 4 23.83 30.38 2.06 o 4 2 4 1197.24 1197.11 13.40 o 6 2 4 302.30 315.43 7.73 o -9 3 4 4330.28 4272.20 63.91 o -7 3 4 7268.53 7289.93 137.88 o -5 3 4 9632.06 10140.16 158.02 o -3 3 4 12086.53 12541.46 167.77 o -1 3 4 24079.63 23597.59 219.82 o 1 3 4 16833.75 16882.80 144.08 o 3 3 4 8523.57 8620.63 76.34 o 5 3 4 4132.49 4152.29 42.15 o -8 4 4 36.18 37.62 4.20 o -6 4 4 267.29 258.73 7.96 o -4 4 4 501.71 472.97 7.58 o -2 4 4 318.99 300.85 4.84 o 0 4 4 65.53 65.93 2.56 o 2 4 4 95.03 109.40 3.20 o 4 4 4 210.50 206.96 4.90 o 6 4 4 100.02 102.42 6.30 o -9 5 4 1203.90 1148.67 27.17 o -7 5 4 1479.27 1493.66 36.89 o -5 5 4 1188.92 1216.62 19.63 o -3 5 4 1142.59 1178.45 22.28 o -1 5 4 5817.71 5808.84 65.71 o 1 5 4 3625.56 3699.87 43.86 o 3 5 4 1664.79 1702.21 28.61 o 5 5 4 586.26 593.20 12.25 o -8 6 4 1604.91 1618.08 36.09 o -6 6 4 5330.42 5466.16 80.40 o -4 6 4 4945.42 5045.73 74.39 o -2 6 4 6885.24 6856.27 84.80 o 0 6 4 6671.45 6721.81 76.58 o 2 6 4 3270.62 3301.31 44.33 o 4 6 4 4022.27 4029.51 45.15 o -7 7 4 403.26 434.09 9.65 o -5 7 4 63.24 63.77 4.09 o -3 7 4 972.47 942.22 23.33 o -1 7 4 458.96 459.26 9.30 o 1 7 4 2115.16 2100.41 30.00 o 3 7 4 421.31 428.05 13.14 o 5 7 4 30.23 23.20 4.44 o -6 8 4 1259.74 1250.04 22.04 o -4 8 4 4277.07 4210.49 64.31 o -2 8 4 2565.43 2531.87 34.44 o 0 8 4 1190.16 1172.25 21.26 o 2 8 4 2587.15 2602.06 41.47 o 4 8 4 1006.87 1003.48 24.55 o -7 9 4 944.21 1002.58 19.30 o -5 9 4 1645.33 1590.29 28.60 o -3 9 4 3419.00 3393.42 53.75 o -1 9 4 1117.00 1141.51 24.90 o 1 9 4 1859.98 1890.55 32.06 o 3 9 4 1284.29 1261.89 22.18 o -6 10 4 1768.06 1838.96 32.06 o -4 10 4 1864.21 1909.68 33.36 o -2 10 4 1560.05 1571.67 41.04 o 0 10 4 1016.23 996.74 29.63 o 2 10 4 552.41 587.93 17.62 o -3 11 4 866.48 821.41 21.58 o -1 11 4 1254.52 1233.22 23.79 o 1 11 4 924.64 908.12 23.52 o -9 1 5 739.90 748.33 17.37 o -7 1 5 553.20 544.25 11.84 o -5 1 5 3092.21 3082.45 41.43 o -3 1 5 5479.43 5509.83 56.79 o -1 1 5 2416.18 2293.61 24.46 o 1 1 5 1449.14 1422.95 14.66 o 3 1 5 655.16 665.75 10.07 o 5 1 5 1369.19 1447.86 19.40 o -8 2 5 1637.35 1674.24 33.79 o -6 2 5 1398.18 1515.14 43.89 o -4 2 5 2845.14 2902.11 33.97 o -2 2 5 753.54 749.27 9.30 o 0 2 5 3716.60 3648.68 35.04 o 2 2 5 2620.76 2599.74 25.06 o 4 2 5 779.43 807.33 11.29 o -9 3 5 32.23 30.75 2.95 o -7 3 5 800.51 819.20 27.41 o -5 3 5 720.55 699.07 12.23 o -3 3 5 2297.53 2231.88 29.83 o -1 3 5 2792.29 2713.79 26.39 o 1 3 5 47.53 57.73 2.90 o 3 3 5 898.89 897.25 11.83 o 5 3 5 287.35 280.13 7.51 o -8 4 5 1770.47 1772.55 36.69 o -6 4 5 2677.20 2724.39 61.71 o -4 4 5 189.08 200.98 9.02 o -2 4 5 2270.43 2204.53 29.11 o 0 4 5 1739.36 1701.41 18.03 o 2 4 5 2378.69 2430.77 24.11 o 4 4 5 1713.37 1757.36 22.34 o -9 5 5 100.57 107.38 6.66 o -7 5 5 979.54 1037.02 25.44 o -5 5 5 350.64 354.13 7.46 o -3 5 5 582.63 576.51 13.11 o -1 5 5 1384.30 1393.68 20.29 o 1 5 5 170.05 185.71 6.33 o 3 5 5 949.89 995.48 20.49 o 5 5 5 177.52 183.52 10.60 o -8 6 5 1510.12 1549.86 34.49 o -6 6 5 1209.64 1204.77 19.79 o -4 6 5 1440.50 1420.38 23.54 o -2 6 5 516.84 487.49 9.34 o 0 6 5 2529.67 2521.95 34.72 o 2 6 5 2376.12 2427.78 39.25 o 4 6 5 602.39 588.25 15.77 o -7 7 5 704.99 706.83 19.15 o 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