#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206407.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_2206407_Fobs loop_ _publ_author_name 'Ksiksi, Regaya' 'Graia, Mohsen' 'Jouini, Tahar' _publ_section_title ; Sel mixte de lithium et de sodium eicosahydrate, Na~5.22~Li~0.78~[V~10~O~28~]·20H~2~O ; _journal_coeditor_code DN6227 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i177 _journal_page_last i179 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.470 _cell_angle_gamma 90.000 _cell_length_a 12.5240 _cell_length_b 13.0270 _cell_length_c 13.0080 _exptl_crystal_F_000 1427.52 _reflns_d_resolution_high 0.7835 _[local]_cod_data_source_file dn6227Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ksi4 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 350.65 _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+1/2, -z+1/2' '-x, -y, -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 5916.44 6635.49 30.07 o 4 0 0 15369.29 15633.85 66.69 o 6 0 0 1498.85 1410.92 26.05 o 8 0 0 2611.33 2611.99 71.79 o 10 0 0 1577.23 1637.54 65.30 o 12 0 0 3455.20 3359.39 105.49 o 14 0 0 149.56 165.62 40.84 o 1 1 0 33812.04 36917.72 237.09 o 2 1 0 11.50 25.13 2.63 o 3 1 0 1435.63 1431.79 18.72 o 4 1 0 5026.70 4901.47 38.44 o 5 1 0 1088.45 936.60 19.49 o 6 1 0 936.69 874.20 20.88 o 7 1 0 1539.04 1448.96 51.26 o 8 1 0 1099.23 1027.06 47.74 o 9 1 0 194.96 236.77 27.67 o 10 1 0 280.71 307.07 31.87 o 11 1 0 179.39 174.84 34.32 o 12 1 0 422.35 464.13 43.71 o 13 1 0 2005.42 1941.14 87.24 o 14 1 0 554.82 552.86 55.92 o 15 1 0 104.25 98.69 33.41 o 0 2 0 60085.35 61209.38 313.98 o 1 2 0 26.35 29.87 3.56 o 2 2 0 5617.56 5938.46 36.32 o 3 2 0 43.43 107.81 8.49 o 4 2 0 15283.10 15797.48 72.48 o 5 2 0 4190.16 3640.95 38.73 o 6 2 0 1115.65 1179.64 44.00 o 7 2 0 2968.86 3101.67 73.74 o 8 2 0 7360.83 7448.74 122.35 o 9 2 0 538.68 486.51 36.49 o 10 2 0 34.59 67.42 20.15 o 11 2 0 307.96 357.94 38.76 o 12 2 0 201.60 218.64 34.89 o 13 2 0 1535.75 1548.17 78.01 o 14 2 0 13.54 56.49 28.42 o 15 2 0 95.90 108.35 35.86 o 1 3 0 4129.29 4473.48 31.09 o 2 3 0 785.32 733.41 17.35 o 3 3 0 380.91 407.96 13.78 o 4 3 0 572.68 813.15 19.28 o 5 3 0 40.67 91.80 8.49 o 6 3 0 1628.57 1781.38 54.10 o 7 3 0 1620.23 1721.75 57.75 o 8 3 0 2.95 13.71 16.73 o 9 3 0 1412.68 1419.94 59.74 o 10 3 0 46.84 35.01 24.74 o 11 3 0 5632.44 5168.87 128.77 o 12 3 0 4107.07 4049.71 119.62 o 13 3 0 676.16 699.90 60.60 o 14 3 0 48.06 138.65 32.71 o 15 3 0 0.57 34.01 21.69 o 0 4 0 64267.02 65244.88 456.58 o 1 4 0 1042.08 1099.58 17.53 o 2 4 0 30.75 58.72 4.83 o 3 4 0 802.70 897.79 21.45 o 4 4 0 311.70 269.87 13.11 o 5 4 0 110.99 110.65 9.52 o 6 4 0 3.20 1.63 16.34 o 7 4 0 1475.29 1472.94 55.69 o 8 4 0 13.54 18.88 22.05 o 9 4 0 11421.42 11509.77 170.31 o 10 4 0 2958.71 2910.75 93.85 o 11 4 0 85.44 93.46 30.66 o 12 4 0 3490.31 3476.08 113.35 o 13 4 0 4081.89 4146.45 131.07 o 14 4 0 275.17 249.85 44.01 o 15 4 0 235.39 296.49 48.15 o 1 5 0 7263.31 7162.11 46.82 o 2 5 0 56.89 54.04 5.65 o 3 5 0 975.98 885.81 24.30 o 4 5 0 14.04 21.57 11.24 o 5 5 0 902.71 935.07 25.62 o 6 5 0 2480.84 2724.56 74.42 o 7 5 0 6864.35 7148.63 124.65 o 8 5 0 8724.56 8776.95 147.73 o 9 5 0 1201.41 1182.84 60.10 o 10 5 0 34.68 8.31 26.79 o 11 5 0 882.86 920.76 57.76 o 12 5 0 833.27 863.31 56.52 o 13 5 0 258.21 231.90 38.15 o 14 5 0 548.81 513.55 62.71 o 15 5 0 137.03 166.50 36.85 o 0 6 0 1325.56 1321.64 22.36 o 1 6 0 908.54 848.28 19.16 o 2 6 0 272.86 278.56 13.72 o 3 6 0 1840.46 1970.84 36.51 o 4 6 0 34254.63 35050.27 153.96 o 5 6 0 13568.74 14071.15 99.78 o 6 6 0 1065.63 1084.21 53.66 o 7 6 0 6275.79 6494.77 126.37 o 8 6 0 542.27 614.11 43.77 o 9 6 0 111.53 145.87 30.33 o 10 6 0 435.16 435.43 43.26 o 11 6 0 1.14 45.46 22.96 o 12 6 0 80.14 135.24 28.03 o 13 6 0 1151.18 1037.12 73.57 o 14 6 0 825.15 693.11 68.73 o 1 7 0 174.75 189.74 11.45 o 2 7 0 2931.42 2928.63 38.91 o 3 7 0 10019.27 10001.81 82.02 o 4 7 0 2858.72 2937.15 50.28 o 5 7 0 6251.15 6274.54 73.44 o 6 7 0 3848.12 4130.34 104.80 o 7 7 0 1427.50 1383.13 68.38 o 8 7 0 39.75 54.19 27.64 o 9 7 0 23.35 20.48 31.38 o 10 7 0 4058.36 4121.68 119.92 o 11 7 0 222.15 190.19 35.10 o 12 7 0 3.83 22.59 24.38 o 13 7 0 1074.89 1004.42 76.38 o 14 7 0 126.43 196.98 38.51 o 0 8 0 922.42 963.99 23.27 o 1 8 0 4123.14 3919.63 45.12 o 2 8 0 474.13 496.60 19.12 o 3 8 0 11404.05 11246.91 88.42 o 4 8 0 18413.91 18213.33 127.79 o 5 8 0 4984.82 5178.31 71.59 o 6 8 0 253.06 293.11 39.03 o 7 8 0 3061.25 3137.72 99.11 o 8 8 0 244.26 290.02 38.85 o 9 8 0 8618.09 8587.88 174.20 o 10 8 0 1119.44 1100.44 72.48 o 11 8 0 3.06 37.03 30.96 o 12 8 0 462.60 452.31 55.31 o 13 8 0 488.50 541.46 61.72 o 14 8 0 72.25 98.78 37.37 o 1 9 0 577.36 600.17 21.06 o 2 9 0 102.03 126.17 12.72 o 3 9 0 10111.23 10315.28 86.91 o 4 9 0 12169.46 11753.81 105.13 o 5 9 0 877.86 892.02 34.71 o 6 9 0 1942.01 1984.08 84.04 o 7 9 0 4887.46 5298.04 135.52 o 8 9 0 2380.69 2506.24 97.79 o 9 9 0 1224.69 1272.74 76.92 o 10 9 0 466.38 501.98 54.29 o 11 9 0 89.82 159.10 42.08 o 12 9 0 127.99 136.69 40.99 o 13 9 0 192.18 165.41 42.14 o 0 10 0 522.03 471.07 21.99 o 1 10 0 6380.10 6228.51 65.35 o 2 10 0 506.34 458.65 21.87 o 3 10 0 350.17 348.19 21.12 o 4 10 0 0.91 6.37 14.80 o 5 10 0 122.31 133.48 16.95 o 6 10 0 116.51 73.92 39.06 o 7 10 0 8.89 46.61 31.87 o 8 10 0 664.93 662.08 56.25 o 9 10 0 648.82 659.00 57.58 o 10 10 0 25.90 12.14 32.11 o 11 10 0 876.26 781.16 71.57 o 12 10 0 76.12 73.19 36.61 o 1 11 0 124.56 151.76 13.93 o 2 11 0 2966.86 2864.80 48.48 o 3 11 0 3738.32 3808.52 57.83 o 4 11 0 361.02 365.89 23.71 o 5 11 0 282.62 264.89 24.56 o 6 11 0 589.45 547.04 59.45 o 7 11 0 2750.22 2580.83 107.95 o 8 11 0 542.61 589.26 59.30 o 9 11 0 69.66 79.93 37.40 o 10 11 0 334.80 294.50 50.69 o 11 11 0 781.65 796.61 77.49 o 0 12 0 292.87 289.48 20.60 o 1 12 0 5.58 19.63 12.05 o 2 12 0 3142.25 2941.39 52.23 o 3 12 0 2498.11 2503.62 49.80 o 4 12 0 1105.65 1111.92 36.47 o 5 12 0 108.62 145.17 11.42 o 6 12 0 358.56 371.41 52.92 o 7 12 0 17.01 70.47 36.85 o 8 12 0 631.76 701.92 64.80 o 9 12 0 169.69 208.79 47.55 o 10 12 0 5.25 19.12 34.50 o 11 12 0 28.21 60.02 36.73 o 1 13 0 2633.18 2605.66 51.62 o 2 13 0 957.57 914.60 32.48 o 3 13 0 3668.13 3634.19 62.42 o 4 13 0 130.55 155.96 14.20 o 5 13 0 257.56 276.61 25.98 o 6 13 0 78.18 101.43 38.72 o 7 13 0 6.18 23.92 40.33 o 8 13 0 3.04 14.92 46.46 o 9 13 0 1.29 51.20 40.99 o 0 14 0 168.16 132.61 14.71 o 1 14 0 1229.72 1231.78 39.43 o 2 14 0 1196.74 1198.20 38.55 o 3 14 0 55.69 47.06 18.34 o 4 14 0 413.17 385.10 27.37 o 5 14 0 48.46 52.02 20.81 o 6 14 0 507.86 584.93 62.65 o 7 14 0 66.94 169.40 44.46 o 8 14 0 43.69 75.61 46.46 o 1 15 0 1916.57 1864.75 48.68 o 2 15 0 2394.70 2410.16 55.42 o 3 15 0 270.12 323.52 25.40 o 4 15 0 316.90 309.57 25.95 o 5 15 0 266.02 300.75 26.91 o 6 15 0 113.13 128.41 42.80 o 0 16 0 257.80 230.82 20.87 o 1 16 0 781.92 735.22 37.91 o 2 16 0 835.45 869.48 37.67 o 3 16 0 59.49 25.49 19.60 o 4 16 0 738.10 733.98 37.04 o -15 0 1 861.39 785.20 66.31 o -13 0 1 5369.66 5091.51 136.94 o -11 0 1 1535.20 1482.77 66.78 o -9 0 1 13199.39 13129.99 166.27 o -7 0 1 3113.93 3146.79 71.09 o -5 0 1 579.36 578.78 15.41 o -3 0 1 4.82 0.39 5.44 o -1 0 1 38075.73 38127.42 208.57 o 1 0 1 58879.48 53734.64 316.21 o 3 0 1 3169.00 3262.03 29.00 o 5 0 1 7286.78 7388.36 54.55 o 7 0 1 4193.14 4365.91 86.20 o 9 0 1 11521.14 11780.78 163.62 o 11 0 1 1397.91 1381.35 67.23 o 13 0 1 91.14 102.28 26.40 o 15 0 1 41.25 58.60 29.60 o -15 1 1 10.48 -20.15 32.99 o -14 1 1 1477.09 1583.42 83.78 o -13 1 1 590.75 533.65 56.55 o -12 1 1 7394.46 7107.05 151.68 o -11 1 1 389.44 395.16 40.57 o -10 1 1 893.21 891.33 48.85 o -9 1 1 3691.00 3585.86 89.43 o -8 1 1 13759.40 13644.33 158.23 o -7 1 1 9043.66 8932.76 118.39 o -6 1 1 675.32 668.72 18.28 o -5 1 1 789.25 694.71 16.92 o -4 1 1 10100.35 10537.37 54.69 o -3 1 1 168.04 144.49 7.70 o -2 1 1 9780.09 10655.09 39.75 o -1 1 1 1589.48 1814.42 13.74 o 0 1 1 80343.34 83789.33 805.52 o 1 1 1 0.99 -3.44 4.83 o 2 1 1 386.02 501.90 12.21 o 3 1 1 6305.86 6498.92 42.86 o 4 1 1 15379.03 15747.51 73.73 o 5 1 1 29.86 139.95 10.27 o 6 1 1 415.34 392.56 16.22 o 7 1 1 51.86 38.09 15.59 o 8 1 1 2416.27 2518.39 72.67 o 9 1 1 1873.35 1746.24 67.97 o 10 1 1 1171.32 1157.45 60.04 o 11 1 1 88.55 16.58 30.99 o 12 1 1 223.66 222.24 35.46 o 13 1 1 45.18 37.94 30.27 o 14 1 1 52.75 61.11 25.89 o 15 1 1 1.81 -12.66 33.50 o -15 2 1 429.76 314.62 49.87 o -14 2 1 810.31 700.25 56.86 o -13 2 1 837.61 813.79 62.23 o -12 2 1 3778.95 3658.29 109.70 o -11 2 1 101.88 112.64 29.54 o -10 2 1 1017.32 1013.62 52.00 o -9 2 1 5387.62 5469.01 111.31 o -8 2 1 3734.58 3922.49 87.72 o -7 2 1 888.96 962.67 41.51 o -6 2 1 6.39 9.15 12.48 o -5 2 1 1974.48 1985.73 28.11 o -4 2 1 2729.15 2970.62 31.00 o -3 2 1 21884.88 23010.74 273.48 o -2 2 1 283.10 303.70 9.00 o -1 2 1 40.34 25.59 2.84 o 0 2 1 664.03 687.09 8.04 o 1 2 1 3382.03 3419.39 24.15 o 2 2 1 4855.03 4880.44 36.81 o 3 2 1 1774.74 1797.37 25.52 o 4 2 1 122956.82 123164.78 818.77 o 5 2 1 10166.58 11838.81 73.23 o 6 2 1 81.29 136.05 20.93 o 7 2 1 83.40 71.20 17.97 o 8 2 1 4155.73 4120.62 93.57 o 9 2 1 38.04 49.39 21.75 o 10 2 1 17.88 12.63 23.02 o 11 2 1 58.67 65.00 27.55 o 12 2 1 406.41 384.50 45.22 o 13 2 1 541.22 442.50 52.32 o 14 2 1 417.84 450.71 54.10 o 15 2 1 66.69 29.96 38.06 o -15 3 1 84.83 95.76 30.30 o -14 3 1 481.20 463.10 50.09 o -13 3 1 2143.95 2070.54 92.01 o -12 3 1 1158.37 1198.58 67.95 o -11 3 1 981.87 1003.47 59.58 o -10 3 1 2.26 21.66 19.06 o -9 3 1 7.02 14.89 19.60 o -8 3 1 329.69 365.95 30.54 o -7 3 1 118.49 120.59 19.66 o -6 3 1 152.66 170.40 20.48 o -5 3 1 76.12 56.55 6.04 o -4 3 1 17804.94 17561.18 78.56 o -3 3 1 8123.10 8570.10 50.02 o -2 3 1 1079.94 1069.29 17.05 o -1 3 1 592.95 639.52 12.21 o 0 3 1 24038.98 26611.07 871.34 o 1 3 1 4204.70 4388.07 30.75 o 2 3 1 1479.59 1415.40 22.16 o 3 3 1 5536.09 5659.75 48.35 o 4 3 1 1187.91 1142.62 24.24 o 5 3 1 7194.70 6343.85 57.43 o 6 3 1 667.68 730.37 38.67 o 7 3 1 1513.01 1684.97 58.29 o 8 3 1 1.28 8.37 19.60 o 9 3 1 5121.63 4787.31 111.00 o 10 3 1 5497.36 5420.26 125.60 o 11 3 1 701.26 655.00 52.29 o 12 3 1 1211.49 1272.28 70.82 o 13 3 1 2268.07 2372.62 99.42 o 14 3 1 53.35 35.79 34.44 o 15 3 1 0.41 0.00 30.33 o -15 4 1 5.47 68.27 24.89 o -14 4 1 62.32 42.59 35.28 o -13 4 1 459.71 573.12 50.18 o -12 4 1 1138.67 1151.53 67.53 o -11 4 1 20.45 36.61 25.98 o -10 4 1 7.42 -20.15 24.41 o -9 4 1 4.67 -17.94 22.41 o -8 4 1 2774.67 2941.88 80.68 o -7 4 1 2829.92 2888.97 74.37 o -6 4 1 0.36 21.57 12.14 o -5 4 1 2215.34 2331.80 33.77 o -4 4 1 3234.00 3386.69 37.60 o -3 4 1 5396.95 4987.53 42.15 o -2 4 1 717.39 744.55 16.20 o -1 4 1 7545.20 7747.15 46.17 o 0 4 1 37091.80 37710.41 1331.96 o 1 4 1 849.25 830.58 16.02 o 2 4 1 3784.99 3915.23 37.35 o 3 4 1 2038.80 2249.37 33.80 o 4 4 1 10752.67 10742.39 75.96 o 5 4 1 2065.11 2316.53 37.94 o 6 4 1 3438.62 3468.80 82.98 o 7 4 1 1416.06 1418.27 58.08 o 8 4 1 11710.18 11714.72 167.00 o 9 4 1 14098.60 13889.04 192.30 o 10 4 1 4578.76 4229.66 113.39 o 11 4 1 1.62 9.15 24.20 o 12 4 1 1312.66 1280.49 74.90 o 13 4 1 1547.84 1520.52 86.59 o 14 4 1 1219.50 1163.81 76.65 o 15 4 1 201.30 107.78 41.17 o -15 5 1 53.22 26.37 34.07 o -14 5 1 16.69 -33.23 33.23 o -13 5 1 7.96 18.18 29.30 o -12 5 1 2397.58 2467.71 97.16 o -11 5 1 35.24 56.18 23.11 o -10 5 1 964.02 905.01 57.10 o -9 5 1 84.16 148.13 25.04 o -8 5 1 5840.35 5916.62 117.10 o -7 5 1 10125.98 10161.77 144.63 o -6 5 1 860.80 947.60 43.57 o -5 5 1 245.66 215.24 13.53 o -4 5 1 320.75 346.54 15.95 o -3 5 1 1258.56 1243.00 24.30 o -2 5 1 198.39 228.62 13.35 o -1 5 1 190.49 115.37 9.03 o 0 5 1 867.91 649.79 11.12 o 1 5 1 1148.34 969.43 18.50 o 2 5 1 1478.20 1257.65 23.27 o 3 5 1 338.01 330.86 15.98 o 4 5 1 55.70 70.32 6.04 o 5 5 1 63.48 70.35 6.16 o 6 5 1 49.17 73.79 19.42 o 7 5 1 770.81 766.91 45.32 o 8 5 1 4303.55 4140.97 105.02 o 9 5 1 4896.73 5107.11 122.62 o 10 5 1 6912.07 7022.37 150.80 o 12 5 1 1489.87 1378.06 75.84 o 13 5 1 5959.50 5879.47 161.74 o 14 5 1 247.53 309.90 52.17 o 15 5 1 45.17 9.24 32.74 o -14 6 1 4.33 24.98 30.57 o -13 6 1 13.98 -30.27 30.27 o -12 6 1 24.44 -10.33 30.96 o -11 6 1 220.94 271.90 35.49 o -10 6 1 41.78 -29.57 29.57 o -9 6 1 623.25 616.23 47.49 o -8 6 1 2620.58 2524.11 80.73 o -7 6 1 2488.87 2537.09 77.86 o -6 6 1 406.12 411.79 36.61 o -5 6 1 13268.13 13953.78 92.95 o -4 6 1 14480.47 15280.13 93.59 o -3 6 1 386.89 407.57 18.40 o -2 6 1 114.85 161.07 13.77 o -1 6 1 34.61 35.83 3.87 o 0 6 1 2654.30 2297.24 39.64 o 1 6 1 477.05 538.80 15.80 o 2 6 1 26.70 21.11 8.88 o 3 6 1 70.57 72.38 5.50 o 4 6 1 299.71 287.53 18.55 o 5 6 1 122.26 123.43 12.32 o 6 6 1 35.16 34.74 24.38 o 7 6 1 4652.88 4561.45 111.38 o 8 6 1 3567.13 3692.15 102.52 o 9 6 1 611.97 656.86 53.14 o 10 6 1 5.34 -3.11 28.39 o 11 6 1 151.70 186.95 32.41 o 12 6 1 35.00 0.00 31.48 o 13 6 1 1601.99 1520.40 88.98 o 14 6 1 1853.88 1836.43 97.51 o -13 7 1 41.05 43.74 37.52 o -12 7 1 6.15 7.28 30.03 o -11 7 1 112.30 126.33 30.84 o -10 7 1 212.82 164.03 34.10 o -9 7 1 7751.38 7623.40 152.97 o -8 7 1 246.13 310.48 36.01 o -7 7 1 5534.55 5576.79 119.41 o -6 7 1 3581.64 3647.21 94.30 o -5 7 1 18035.62 18915.79 117.32 o -4 7 1 14076.39 14094.62 99.33 o -3 7 1 37433.58 36838.37 164.32 o -2 7 1 2079.06 2150.04 34.52 o -1 7 1 75.99 85.33 8.25 o 0 7 1 449.54 416.94 11.00 o 1 7 1 651.62 627.70 18.52 o 2 7 1 814.74 821.55 21.88 o 3 7 1 421.88 385.78 18.67 o 4 7 1 311.58 602.97 24.95 o 5 7 1 4637.90 4603.24 64.21 o 6 7 1 330.46 327.16 37.82 o 7 7 1 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