#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211409.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_2211409_Fobs loop_ _publ_author_name 'Ben Amor, Rym' 'Zid, Mohamed Faouzi' _publ_section_title ; Ag~3~Nb(NbO)~2~O~4~(AsO~4~)~2~ ; _journal_coeditor_code HB2153 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i238 _journal_page_last i240 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.113 _cell_angle_gamma 90.000 _cell_length_a 5.0867 _cell_length_b 8.7129 _cell_length_c 13.7396 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.7840 _[local]_cod_data_source_file hb2153Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rym2 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.36 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1459.37 1315.37 33.00 o 2 0 0 70561.61 66642.97 452.76 o 3 0 0 2285.48 2478.90 105.83 o 4 0 0 667.07 739.94 69.84 o 5 0 0 420.20 452.74 44.52 o 6 0 0 954.79 911.02 92.45 o 1 1 0 10.50 28.56 10.38 o 2 1 0 4192.50 4070.91 441.69 o 3 1 0 376.40 389.37 30.02 o 4 1 0 11613.71 12768.66 310.30 o 5 1 0 9941.64 10213.78 449.92 o 6 1 0 413.02 517.27 102.76 o 0 2 0 307.41 304.18 25.66 o 1 2 0 118371.37 132763.19 10790.23 o 2 2 0 0.35 -31.18 32.02 o 3 2 0 16624.29 15572.04 266.18 o 4 2 0 320.65 297.59 30.01 o 5 2 0 699.98 752.64 75.06 o 6 2 0 4182.26 4705.42 230.44 o 1 3 0 11873.13 11443.15 217.29 o 2 3 0 378.68 357.26 37.61 o 3 3 0 26263.69 25841.22 359.34 o 4 3 0 5066.67 4984.31 181.34 o 5 3 0 297.79 432.26 40.46 o 6 3 0 12740.93 12200.49 373.71 o 0 4 0 4.13 427.55 42.97 o 1 4 0 827.59 541.51 31.75 o 2 4 0 11624.13 11298.01 205.50 o 3 4 0 8792.80 8201.67 208.13 o 4 4 0 9508.06 8783.99 256.86 o 5 4 0 6225.93 6350.69 245.70 o 1 5 0 18.31 40.78 14.99 o 2 5 0 6310.48 5987.23 163.97 o 3 5 0 3889.25 4118.17 153.60 o 4 5 0 3546.20 3453.17 169.66 o 5 5 0 8917.09 8738.63 297.31 o 0 6 0 4364.52 4369.22 136.24 o 1 6 0 723.89 901.41 78.13 o 2 6 0 2875.64 2729.37 119.02 o 3 6 0 8917.03 9151.70 243.70 o 4 6 0 11252.07 10649.84 303.52 o 5 6 0 5329.90 5631.93 240.57 o 1 7 0 389.77 417.84 82.71 o 2 7 0 2585.13 2508.40 124.84 o 3 7 0 35.62 128.25 47.19 o 4 7 0 2658.32 2575.58 160.43 o 0 8 0 6762.06 7734.32 212.84 o 1 8 0 2073.99 2083.35 81.03 o 2 8 0 11113.50 10985.40 279.71 o 3 8 0 598.62 630.74 67.46 o 4 8 0 5089.87 5319.15 232.53 o 1 9 0 1228.32 1224.93 144.90 o 2 9 0 665.12 645.46 60.55 o 3 9 0 3836.02 3910.42 198.71 o 0 10 0 41.70 0.00 55.45 o 1 10 0 14137.79 14764.03 433.91 o 2 10 0 828.59 986.96 95.81 o -6 1 1 1924.12 2276.31 116.06 o -5 1 1 228.58 231.26 31.48 o -4 1 1 360.07 380.95 25.64 o -3 1 1 1883.74 1901.54 122.32 o -2 1 1 20603.20 21136.93 1847.55 o -1 1 1 169.82 258.25 26.68 o 0 1 1 2389.46 1690.37 18.90 o 1 1 1 21759.04 24103.88 531.18 o 2 1 1 1216.29 1506.95 67.56 o 3 1 1 4115.02 4363.67 236.87 o 4 1 1 1.95 49.59 31.58 o 5 1 1 729.81 930.92 212.04 o 6 1 1 1188.38 1420.64 89.57 o -5 2 1 1772.66 1945.72 135.13 o -4 2 1 3910.57 3812.63 161.59 o -3 2 1 187.69 321.67 31.53 o -2 2 1 12.39 64.55 12.98 o -1 2 1 30388.96 30173.72 1886.58 o 0 2 1 38.97 170.33 11.52 o 1 2 1 31089.51 30971.73 1467.22 o 2 2 1 8061.03 7280.36 156.23 o 3 2 1 671.97 754.28 62.27 o 4 2 1 19011.26 18864.72 357.65 o 5 2 1 1252.84 1257.01 103.98 o 6 2 1 1.30 126.39 68.25 o -6 3 1 135.11 164.67 69.78 o -5 3 1 86.53 130.12 29.33 o -4 3 1 57.63 59.66 51.91 o -3 3 1 220.60 227.60 21.07 o -2 3 1 1541.19 1426.07 71.21 o -1 3 1 3735.92 3054.48 57.11 o 0 3 1 4662.45 4130.42 61.15 o 1 3 1 14828.41 14373.92 279.14 o 2 3 1 4697.60 4210.65 125.55 o 3 3 1 143.99 103.33 18.21 o 4 3 1 177.24 181.89 27.31 o 5 3 1 33.46 -41.29 54.10 o 6 3 1 184.64 95.40 75.51 o -6 4 1 128.25 -53.09 86.97 o -5 4 1 541.55 462.57 47.56 o -4 4 1 2933.41 2465.16 134.20 o -3 4 1 6611.96 6054.97 175.87 o -2 4 1 5541.66 4976.48 133.81 o -1 4 1 2675.57 3243.91 160.32 o 0 4 1 17693.46 16951.27 174.59 o 1 4 1 878.55 708.47 33.72 o 2 4 1 984.34 989.36 66.53 o 3 4 1 11359.16 10686.93 244.15 o 4 4 1 2630.69 2480.16 142.42 o 5 4 1 2395.89 2477.04 158.03 o -5 5 1 18.57 17.70 69.27 o -4 5 1 3121.06 3185.45 154.17 o -3 5 1 143.09 82.09 48.04 o -2 5 1 17208.23 16079.13 256.97 o -1 5 1 223.26 253.38 21.83 o 0 5 1 2456.27 2575.78 64.22 o 1 5 1 1445.52 1524.30 52.38 o 2 5 1 5253.39 4649.02 148.67 o 3 5 1 241.58 208.37 25.12 o 4 5 1 74.01 92.70 58.48 o 5 5 1 3412.37 3479.96 195.76 o -5 6 1 152.58 84.78 84.78 o -4 6 1 408.84 339.08 36.42 o -3 6 1 61.69 77.87 23.76 o -2 6 1 918.70 823.62 70.04 o -1 6 1 33.11 34.55 14.66 o 0 6 1 1.97 11.46 28.31 o 1 6 1 444.70 436.96 51.36 o 2 6 1 131.98 121.03 21.24 o 3 6 1 0.86 93.70 42.13 o 4 6 1 309.44 193.54 68.95 o 5 6 1 53.49 116.46 67.41 o -5 7 1 542.84 606.88 68.63 o -4 7 1 234.50 324.16 37.25 o -3 7 1 13436.11 13179.78 307.83 o -2 7 1 15.99 31.68 36.57 o -1 7 1 25464.15 24848.06 679.47 o 0 7 1 3307.76 3385.65 97.75 o 1 7 1 1578.85 1600.50 65.78 o 2 7 1 2137.54 2059.27 114.95 o 3 7 1 206.59 263.31 31.69 o 4 7 1 695.06 710.07 59.88 o -4 8 1 1381.91 1407.85 129.46 o -3 8 1 2708.37 2921.24 164.35 o -2 8 1 794.57 758.48 65.62 o -1 8 1 1241.50 1235.76 64.33 o 0 8 1 4212.84 4486.41 115.67 o 1 8 1 1219.09 1180.22 68.45 o 2 8 1 418.89 364.21 32.21 o 3 8 1 71.03 -7.92 50.90 o 4 8 1 4882.01 4392.76 215.19 o -3 9 1 425.49 505.31 53.11 o -2 9 1 7296.03 6534.95 236.31 o -1 9 1 735.82 749.59 117.32 o 0 9 1 2912.45 2992.53 109.35 o 1 9 1 1.44 65.87 29.08 o 2 9 1 1756.14 1514.02 130.21 o 3 9 1 18.53 0.00 66.23 o -2 10 1 103.67 0.00 62.02 o -1 10 1 687.05 667.71 75.39 o 0 10 1 3786.77 4187.93 133.94 o 1 10 1 232.56 240.48 24.55 o 2 10 1 4130.79 4801.42 221.28 o 0 11 1 41.00 103.30 40.38 o -6 0 2 16226.67 15151.20 427.56 o -5 0 2 1730.54 1555.19 131.92 o -4 0 2 61558.18 60973.94 647.28 o -3 0 2 2550.51 2364.15 106.41 o -2 0 2 21069.74 18464.80 221.29 o -1 0 2 1426.06 1636.98 84.49 o 0 0 2 2737.81 2450.25 60.49 o 1 0 2 11961.91 12901.58 101.87 o 2 0 2 24046.60 27308.48 279.85 o 3 0 2 64592.39 70353.77 577.26 o 4 0 2 2226.25 2306.59 123.62 o 5 0 2 31685.46 33330.75 554.69 o -6 1 2 1024.73 1179.76 88.92 o -5 1 2 3.51 -5.20 66.23 o -4 1 2 225.13 247.07 20.54 o -3 1 2 646.67 637.33 66.57 o -2 1 2 1176.91 1288.70 43.15 o -1 1 2 7.94 146.64 31.87 o 0 1 2 455.95 946.98 17.14 o 1 1 2 7261.41 8711.04 88.72 o 2 1 2 3185.61 3201.49 226.58 o 3 1 2 2685.13 2881.72 94.19 o 4 1 2 2.69 61.72 27.30 o 5 1 2 1660.10 1686.13 98.18 o 6 1 2 19.50 19.99 48.54 o -6 2 2 116.16 80.40 66.91 o -5 2 2 20631.15 19963.04 417.13 o -4 2 2 948.58 1040.33 86.08 o -3 2 2 46325.94 44842.64 441.84 o -2 2 2 1354.40 1193.11 58.35 o -1 2 2 12317.13 11435.14 242.94 o 0 2 2 5688.40 5329.13 127.89 o 1 2 2 1117.67 820.54 30.82 o 2 2 2 33875.74 34366.88 356.06 o 3 2 2 7253.42 7032.15 187.88 o 4 2 2 26098.62 26245.27 429.26 o 5 2 2 36.90 42.13 61.18 o 6 2 2 9401.33 9723.77 342.56 o -6 3 2 250.66 204.98 98.28 o -5 3 2 85.29 163.99 30.00 o -4 3 2 34.29 46.18 40.79 o -3 3 2 22214.83 21790.35 309.98 o -2 3 2 273.13 244.01 24.45 o -1 3 2 9416.98 8100.33 323.36 o 0 3 2 24814.91 23836.41 592.28 o 1 3 2 8733.31 8698.86 129.43 o 2 3 2 59274.84 58043.89 497.47 o 3 3 2 12.82 14.83 39.27 o 4 3 2 1464.10 1509.79 106.23 o 5 3 2 629.14 613.06 66.28 o 6 3 2 5601.12 5042.95 262.63 o -6 4 2 4668.73 4507.53 236.12 o -5 4 2 501.10 496.27 47.05 o -4 4 2 9497.44 8766.35 243.56 o -2 4 2 20546.58 19740.96 259.10 o -1 4 2 22589.69 21301.13 521.75 o 0 4 2 13724.04 13542.28 241.57 o 1 4 2 24299.25 24066.64 988.57 o 2 4 2 46.07 36.74 35.22 o 3 4 2 4976.78 4841.83 170.06 o 4 4 2 284.54 202.98 29.33 o 5 4 2 7252.82 7058.11 270.94 o -5 5 2 303.31 319.81 40.29 o -4 5 2 2451.89 2203.97 138.14 o -3 5 2 483.66 450.13 50.43 o -2 5 2 25457.87 23860.78 309.83 o -1 5 2 21594.35 20482.42 688.64 o 0 5 2 35000.44 34449.96 240.17 o 1 5 2 40839.01 40183.21 1376.77 o 2 5 2 6202.20 5756.43 170.86 o 3 5 2 11915.39 12029.14 275.47 o 4 5 2 127.59 177.82 28.82 o 5 5 2 6.61 37.24 58.65 o -5 6 2 2923.81 2809.14 177.71 o -4 6 2 4841.07 4481.90 189.06 o -3 6 2 3098.44 3180.27 146.42 o -2 6 2 684.65 808.46 66.81 o -1 6 2 21777.14 22401.82 360.82 o 0 6 2 30199.29 31321.75 253.62 o 1 6 2 7240.37 7346.11 307.29 o 2 6 2 5309.63 4977.23 168.90 o 3 6 2 6511.43 6082.37 210.18 o 4 6 2 4207.78 4270.19 203.79 o 5 6 2 1400.48 1182.68 111.57 o -5 7 2 44.17 30.34 76.35 o -4 7 2 675.50 653.73 57.01 o -3 7 2 152.56 127.77 50.23 o -2 7 2 6940.65 6779.76 198.29 o -1 7 2 10225.60 10147.09 222.94 o 0 7 2 6656.38 6542.81 126.01 o 1 7 2 6852.17 6608.21 294.16 o 2 7 2 1223.14 1202.31 92.34 o 3 7 2 2185.54 2150.51 135.88 o 4 7 2 105.61 130.62 62.02 o -4 8 2 2556.43 2660.39 170.36 o -3 8 2 1550.27 1592.71 119.54 o -2 8 2 11997.56 11332.57 275.57 o -1 8 2 928.35 1108.52 61.89 o 0 8 2 5366.14 5715.25 133.33 o 1 8 2 9301.91 8813.75 431.51 o 2 8 2 72.76 117.30 44.16 o 3 8 2 7664.28 7808.54 269.90 o 4 8 2 1737.91 1711.96 142.68 o -3 9 2 2626.73 2784.08 169.20 o -1 9 2 1897.90 1835.31 203.39 o 0 9 2 146.77 113.61 32.66 o 1 9 2 565.85 554.03 37.10 o 2 9 2 4096.77 3270.10 175.11 o 3 9 2 883.47 884.79 88.39 o -2 10 2 27.76 -16.52 63.03 o -1 10 2 1126.12 1071.84 74.72 o 0 10 2 3.32 88.85 46.01 o 1 10 2 95.28 103.65 55.28 o 2 10 2 6108.02 5532.98 245.17 o 0 11 2 290.08 288.94 27.70 o -6 1 3 848.97 956.93 73.30 o -5 1 3 117.81 137.43 42.57 o -4 1 3 1591.52 1710.63 78.00 o -3 1 3 195.90 248.36 18.60 o -2 1 3 3475.62 3374.48 149.93 o -1 1 3 574.22 906.16 20.85 o 0 1 3 62.48 86.26 5.47 o 1 1 3 16557.94 16609.29 297.52 o 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47.91 o -2 4 3 568.30 586.63 53.31 o -1 4 3 24963.48 23943.28 622.22 o 0 4 3 160.02 163.76 12.98 o 1 4 3 15177.26 14245.57 373.43 o 2 4 3 1212.13 1148.09 77.53 o 3 4 3 469.76 491.45 56.50 o 4 4 3 1805.62 1993.59 127.38 o 5 4 3 780.84 741.34 68.82 o -5 5 3 20.83 34.04 49.55 o -4 5 3 601.42 733.00 73.87 o -3 5 3 450.83 485.69 42.33 o -2 5 3 1711.84 1717.27 87.56 o -1 5 3 157.70 133.92 10.97 o 0 5 3 663.54 699.09 36.93 o 1 5 3 15403.25 14726.68 537.29 o 2 5 3 1241.83 1203.78 86.80 o 3 5 3 4978.06 4802.37 180.96 o 4 5 3 1884.80 2212.66 136.16 o 5 5 3 60.02 95.39 68.76 o -5 6 3 186.43 64.05 78.21 o -4 6 3 141.91 168.72 62.20 o -3 6 3 9.34 49.21 31.51 o -2 6 3 125.14 95.74 40.79 o -1 6 3 0.97 5.56 20.08 o 0 6 3 1825.77 1795.73 64.78 o 1 6 3 321.42 321.24 22.00 o 2 6 3 21.53 83.76 34.89 o 3 6 3 1605.98 1611.25 115.69 o 4 6 3 92.96 65.39 61.35 o 5 6 3 470.87 442.77 47.38 o -5 7 3 3332.02 2708.00 188.25 o -4 7 3 346.88 444.92 42.15 o -3 7 3 589.31 591.30 60.72 o -2 7 3 22.69 35.73 35.73 o -1 7 3 4735.44 4702.41 124.25 o 0 7 3 8451.97 8388.96 146.88 o 1 7 3 503.06 566.91 45.37 o 2 7 3 17230.80 16459.68 339.35 o 3 7 3 105.49 67.59 59.67 o 4 7 3 3889.81 3801.15 198.73 o -4 8 3 899.24 1197.06 115.39 o -3 8 3 351.11 326.57 36.59 o -2 8 3 1008.84 961.01 84.04 o -1 8 3 2876.98 3148.75 145.84 o 0 8 3 1499.52 1346.85 71.56 o 1 8 3 1255.61 1213.33 69.89 o 2 8 3 1336.61 1408.40 107.20 o 3 8 3 287.60 226.91 75.69 o 4 8 3 5005.79 5114.72 242.14 o -3 9 3 229.90 270.89 36.58 o -2 9 3 0.89 14.16 52.41 o -1 9 3 2940.23 3029.79 324.67 o 0 9 3 452.45 503.66 68.97 o 1 9 3 3472.89 3559.73 243.88 o 2 9 3 220.74 239.70 35.23 o 3 9 3 3431.37 3488.56 194.71 o -2 10 3 741.27 789.85 71.85 o -1 10 3 7714.80 7838.41 186.71 o 0 10 3 855.54 792.24 53.58 o 1 10 3 1257.55 1198.05 75.10 o 2 10 3 166.37 206.48 43.15 o -6 0 4 2390.85 2435.76 179.97 o -5 0 4 87.65 133.66 27.47 o -4 0 4 184.40 232.97 26.80 o -3 0 4 30886.78 29087.88 332.51 o -2 0 4 6969.04 7680.13 128.61 o -1 0 4 244394.69 226087.22 3397.53 o 0 0 4 55.42 87.50 12.90 o 1 0 4 116920.84 132333.27 4101.22 o 2 0 4 10315.12 11144.21 191.04 o 3 0 4 7836.11 8229.20 197.37 o 4 0 4 1053.04 1198.19 96.71 o 5 0 4 2604.58 2687.63 167.88 o 6 0 4 6386.90 6295.74 284.23 o -6 1 4 5689.60 5115.82 177.08 o -5 1 4 1175.93 1148.11 70.97 o -4 1 4 2087.13 2111.17 84.72 o -3 1 4 10915.67 10880.81 146.34 o -2 1 4 492.10 627.62 30.12 o -1 1 4 762.99 893.01 38.81 o 0 1 4 36.33 12.84 13.04 o 1 1 4 6563.06 6426.44 118.78 o 2 1 4 7914.95 8682.10 120.41 o 3 1 4 11259.08 11797.25 168.97 o 4 1 4 8378.34 8894.42 320.73 o 5 1 4 681.02 680.42 58.61 o -6 2 4 36.06 80.05 70.78 o -5 2 4 647.33 652.40 63.25 o -4 2 4 5270.81 5327.39 173.12 o -3 2 4 49.63 66.74 16.01 o -2 2 4 59337.73 57064.81 397.14 o -1 2 4 3847.94 4226.24 182.55 o 0 2 4 93354.54 101846.75 1809.90 o 1 2 4 943.45 1115.63 38.41 o 2 2 4 33539.19 34965.43 384.42 o 3 2 4 424.00 454.84 51.10 o 4 2 4 3754.93 4024.87 176.53 o 5 2 4 2670.03 2762.75 168.39 o -6 3 4 25.61 50.56 64.88 o -5 3 4 7188.49 6974.74 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