#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236683.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_2236683_Fobs loop_ _publ_author_name 'Hamza, Hamadi' 'Ennajeh, Ines' 'Zid, Mohamed Faouzi' 'Driss, Ahmed' _publ_section_title ; LiNa~5~Mo~9~O~30~ ; _journal_coeditor_code VN2054 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i80 _journal_page_last i81 _journal_volume 68 _journal_year 2012 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1927 _cell_length_b 37.1595 _cell_length_c 17.9252 _exptl_crystal_F_000 5408.00 _reflns_d_resolution_high 0.7838 _[local]_cod_data_source_file vn2054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ham15bis in F d d 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 3149.46 _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' '-x+1/4, y+1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+3/4, -y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 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 -22 451554.00 462018.59 4797.00 o 0 2 -22 144731.22 134104.63 2590.38 o 2 2 -22 14904.72 16735.25 1035.09 o 2 4 -22 66701.22 65466.18 1881.99 o 0 6 -22 122227.00 124210.73 2482.55 o 2 6 -22 6129.30 7561.49 665.95 o 0 10 -22 299769.88 311581.97 3925.97 o 1 1 -21 49845.30 48330.10 775.16 o 3 1 -21 11763.22 13431.04 645.43 o 1 3 -21 80824.30 82107.64 1376.05 o 3 3 -21 69805.07 71121.22 1911.47 o 1 5 -21 68704.94 64086.78 1248.57 o 3 5 -21 35519.13 37996.99 1426.80 o 1 7 -21 101455.06 101041.26 1542.47 o 3 7 -21 35915.15 34124.27 1405.62 o 1 9 -21 33435.06 33340.76 935.45 o 3 9 -21 71672.88 71200.23 1914.93 o 1 11 -21 11456.15 12413.67 1476.04 o 1 13 -21 85178.59 84492.33 1685.04 o 1 15 -21 63669.45 62970.79 1585.61 o 1 17 -21 97415.13 97320.20 1574.98 o 0 0 -20 289233.22 284729.59 3432.16 o 4 0 -20 48500.53 51787.24 1682.44 o 2 2 -20 2333.48 2561.90 299.50 o 4 2 -20 263518.41 261934.02 3592.60 o 0 4 -20 127856.97 123322.98 2278.38 o 2 4 -20 9837.34 11146.91 820.95 o 4 4 -20 25612.98 27578.31 1231.97 o 2 6 -20 112716.69 114625.23 2297.03 o 4 6 -20 61136.39 65153.08 1828.89 o 0 8 -20 4331.67 4269.27 352.99 o 2 8 -20 60817.34 62609.52 1727.54 o 4 8 -20 2914.24 3266.75 378.56 o 2 10 -20 48806.39 48716.13 1575.49 o 4 10 -20 4242.88 4880.46 400.86 o 0 12 -20 12677.84 12716.40 836.69 o 2 12 -20 28812.44 30180.25 1282.46 o 2 14 -20 66570.20 69920.33 1836.39 o 0 16 -20 157105.34 146823.52 2620.86 o 2 16 -20 9511.12 9421.00 751.85 o 2 18 -20 1014.08 1515.19 616.76 o 0 20 -20 205341.34 207276.89 3188.70 o 2 20 -20 8398.17 8062.57 722.84 o 1 1 -19 4525.93 5720.49 387.71 o 3 1 -19 89586.59 90731.79 1412.15 o 5 1 -19 150362.69 157430.36 2003.76 o 1 3 -19 14017.73 12079.98 863.00 o 3 3 -19 26012.13 26804.89 1150.74 o 5 3 -19 13977.86 13800.75 1009.40 o 1 5 -19 53366.76 51860.00 1615.98 o 3 5 -19 36687.10 34122.33 1301.02 o 5 5 -19 8597.93 8110.55 650.45 o 1 7 -19 29268.08 28960.71 840.99 o 3 7 -19 46044.90 48633.32 1507.20 o 1 9 -19 4148.92 8958.55 4346.09 o 3 9 -19 235089.50 240349.63 3268.63 o 1 11 -19 18828.41 19372.32 937.36 o 3 11 -19 245059.03 241838.17 3342.53 o 1 13 -19 24001.73 24040.00 779.94 o 3 13 -19 21926.29 22050.26 1116.95 o 1 15 -19 35191.41 32386.43 2593.45 o 3 15 -19 56793.42 59593.62 1693.45 o 1 17 -19 22740.07 23027.70 1073.00 o 3 17 -19 28441.52 26523.11 1214.36 o 1 19 -19 4346.77 4449.17 273.87 o 3 19 -19 44692.63 51289.93 1581.60 o 1 21 -19 11534.89 11057.92 592.36 o 3 21 -19 104412.89 103201.27 2312.77 o 1 23 -19 3546.95 3971.72 351.85 o 1 25 -19 54471.52 52997.45 1187.77 o 2 0 -18 291189.88 272229.66 3226.19 o 0 2 -18 166999.03 159993.42 2395.54 o 2 2 -18 65985.47 67405.88 1639.33 o 4 2 -18 61890.03 63711.19 1688.64 o 2 4 -18 570.55 1416.07 547.73 o 4 4 -18 10029.25 9287.91 704.00 o 0 6 -18 20099.84 20102.90 920.81 o 2 6 -18 5610.35 4974.65 416.50 o 4 6 -18 86.45 541.03 503.18 o 2 8 -18 64519.80 64019.03 1654.70 o 4 8 -18 365946.25 373902.19 4070.66 o 0 10 -18 84003.59 77765.07 1762.27 o 2 10 -18 1506.42 2234.46 280.56 o 4 10 -18 68557.45 67955.84 1774.16 o 2 12 -18 118558.03 117355.46 2203.37 o 4 12 -18 286254.13 276830.34 3573.33 o 0 14 -18 2242.02 1393.96 503.25 o 2 14 -18 5677.34 5799.80 464.39 o 4 14 -18 1486.94 1398.33 303.94 o 2 16 -18 9276.91 10995.15 793.09 o 4 16 -18 12189.98 11610.49 907.94 o 0 18 -18 62607.27 60269.81 1634.11 o 2 18 -18 92267.54 92196.27 2033.35 o 4 18 -18 37918.75 34388.79 1365.64 o 2 20 -18 224471.67 216341.92 3113.91 o 4 20 -18 9074.92 8902.71 718.41 o 0 22 -18 178897.97 174957.44 2776.82 o 2 22 -18 26012.13 29178.17 1176.31 o 2 24 -18 3653.68 5027.30 350.74 o 0 26 -18 53869.14 54092.07 1643.96 o 2 26 -18 5801.78 5749.53 439.87 o 1 1 -17 114141.19 104986.98 1364.71 o 3 1 -17 156437.47 167074.39 11573.63 o 5 1 -17 20310.37 21244.46 803.09 o 1 3 -17 205150.56 193069.84 1815.10 o 3 3 -17 176982.53 183222.84 2623.97 o 5 3 -17 12706.67 12725.22 838.92 o 1 5 -17 9057.05 8773.59 445.51 o 3 5 -17 9409.88 9015.10 717.38 o 5 5 -17 1683.65 1066.58 560.01 o 1 7 -17 273240.16 268831.03 3808.48 o 3 7 -17 77998.97 80774.07 1744.67 o 5 7 -17 82544.63 81914.23 1988.19 o 1 9 -17 187339.23 185501.86 6399.39 o 3 9 -17 22534.75 29952.00 1131.63 o 5 9 -17 47171.00 48184.71 1561.87 o 1 11 -17 105845.61 100280.98 1351.27 o 3 11 -17 6488.64 7290.30 588.04 o 5 11 -17 50217.20 50577.54 1628.00 o 1 13 -17 158595.48 157016.25 1696.16 o 3 13 -17 45596.24 44821.82 1395.69 o 5 13 -17 58449.39 59736.79 1746.06 o 1 15 -17 4925.31 5404.51 302.73 o 3 15 -17 7815.05 9903.79 748.46 o 5 15 -17 2036.35 1994.02 663.56 o 1 17 -17 211834.41 210855.88 3669.78 o 3 17 -17 195994.72 204648.17 2949.55 o 5 17 -17 20872.63 18837.62 1027.65 o 1 19 -17 155236.97 148301.38 1725.98 o 3 19 -17 148466.25 144539.72 2535.88 o 1 21 -17 43896.91 42928.13 2753.00 o 3 21 -17 91859.83 89231.79 2012.91 o 1 23 -17 95349.97 92454.13 1447.48 o 3 23 -17 91347.25 86770.03 2071.98 o 1 25 -17 6793.48 6588.41 481.67 o 3 25 -17 3417.80 3073.12 341.83 o 1 27 -17 231684.88 229281.13 2310.76 o 3 27 -17 67903.19 64324.80 1845.23 o 1 29 -17 179689.73 178479.83 7958.31 o 1 31 -17 43763.78 42847.25 1083.13 o 0 0 -16 1115828.50 1091882.75 5863.54 o 4 0 -16 106383.52 103024.55 2005.89 o 2 2 -16 146012.56 146542.52 2174.17 o 4 2 -16 17426.93 16818.37 917.26 o 6 2 -16 15478.67 15168.40 957.15 o 0 4 -16 170981.45 166969.48 2264.86 o 2 4 -16 9081.66 10456.91 669.50 o 4 4 -16 24250.68 26258.22 1064.87 o 6 4 -16 34301.31 37124.20 1393.27 o 2 6 -16 144020.45 140466.55 2140.96 o 4 6 -16 36003.75 36256.04 1215.23 o 6 6 -16 6782.44 6157.50 485.56 o 0 8 -16 129611.84 129798.64 2029.14 o 2 8 -16 15250.07 14927.19 824.71 o 4 8 -16 54122.79 50656.61 1464.70 o 6 8 -16 6464.40 6401.26 445.46 o 2 10 -16 211915.81 204521.00 2662.77 o 4 10 -16 3803.98 3234.73 315.12 o 6 10 -16 89211.08 100310.63 2242.63 o 0 12 -16 207702.69 210599.88 2640.21 o 2 12 -16 5718.89 8704.51 628.11 o 4 12 -16 67359.73 64314.03 1646.98 o 6 12 -16 5839.36 5890.96 396.44 o 2 14 -16 58767.96 57503.84 1490.05 o 4 14 -16 31853.77 30434.47 1193.60 o 0 16 -16 267645.38 263122.47 3025.17 o 2 16 -16 10412.82 10871.76 712.98 o 4 16 -16 35487.42 35402.30 1293.14 o 2 18 -16 72277.02 68396.35 1637.73 o 4 18 -16 27094.67 26493.98 1170.87 o 0 20 -16 809094.50 800986.44 5556.34 o 2 20 -16 5457.84 5632.72 452.13 o 4 20 -16 80220.14 78574.72 1897.36 o 2 22 -16 147099.41 135536.17 2389.26 o 4 22 -16 2722.36 2278.03 315.09 o 0 24 -16 68715.67 63552.24 1659.42 o 2 24 -16 3324.17 3279.13 330.70 o 4 24 -16 12228.76 12147.44 909.05 o 2 26 -16 201328.84 188966.03 2928.22 o 4 26 -16 19220.49 19016.33 1075.47 o 0 28 -16 43396.64 40467.77 1448.87 o 2 28 -16 17547.12 17326.89 1078.75 o 2 30 -16 140046.31 128571.81 2486.31 o 0 32 -16 165228.69 152035.89 2710.23 o 2 32 -16 2291.52 3567.24 351.83 o 1 1 -15 40553.38 40053.84 552.08 o 3 1 -15 229827.50 227389.92 3100.14 o 5 1 -15 96217.83 98574.48 2450.03 o 1 3 -15 150086.05 148185.16 2384.24 o 3 3 -15 83273.57 81424.06 1652.21 o 5 3 -15 47479.58 49085.57 1424.91 o 1 5 -15 67123.42 62286.89 2584.92 o 3 5 -15 22173.84 21855.14 925.50 o 5 5 -15 10354.46 10163.94 765.30 o 1 7 -15 208078.31 200972.50 2591.43 o 3 7 -15 59757.09 60750.88 1437.90 o 5 7 -15 33054.14 34072.14 1258.42 o 1 9 -15 221899.47 207968.33 2168.33 o 3 9 -15 25936.53 25580.05 1017.18 o 5 9 -15 110791.84 105963.38 2127.99 o 1 11 -15 138658.45 130771.44 1414.89 o 3 11 -15 56503.90 56232.62 1418.42 o 5 11 -15 115512.13 114445.90 2246.24 o 1 13 -15 120076.63 117361.52 1427.25 o 3 13 -15 64138.25 64709.09 1542.10 o 5 13 -15 5238.37 7153.72 599.11 o 1 15 -15 51393.23 47956.13 909.49 o 3 15 -15 35525.59 36790.44 1219.76 o 5 15 -15 202.23 879.46 260.50 o 1 17 -15 137880.42 134593.73 1514.19 o 3 17 -15 137228.13 129714.63 2200.08 o 5 17 -15 18370.64 16886.69 1036.47 o 1 19 -15 66873.76 64687.32 1098.52 o 3 19 -15 169406.81 168100.81 2548.84 o 5 19 -15 52643.05 51407.96 1566.85 o 1 21 -15 6805.68 7796.70 410.95 o 3 21 -15 154216.89 144604.13 2426.58 o 5 21 -15 104703.17 96260.65 2149.66 o 1 23 -15 80092.36 74892.84 1222.70 o 3 23 -15 24698.71 22170.49 1046.98 o 5 23 -15 54099.80 48780.71 1596.99 o 1 25 -15 77218.23 70976.38 1247.02 o 3 25 -15 17425.94 14827.68 898.24 o 1 27 -15 178546.44 172077.69 3788.95 o 3 27 -15 24747.93 22772.23 1168.44 o 1 29 -15 160687.34 146057.52 1795.02 o 3 29 -15 4087.47 6078.58 492.17 o 1 31 -15 38446.05 37919.95 985.54 o 3 31 -15 58159.45 52906.24 1667.74 o 1 33 -15 37425.02 33569.71 964.70 o 1 35 -15 43244.07 40132.44 3299.00 o 2 0 -14 7873.51 8636.49 589.28 o 6 0 -14 144732.72 148084.59 2542.24 o 0 2 -14 1758.34 1490.84 208.20 o 2 2 -14 320494.44 309159.13 2907.92 o 4 2 -14 5990.52 5307.95 425.44 o 6 2 -14 382387.00 389801.50 4080.75 o 2 4 -14 100612.06 96466.68 1641.06 o 4 4 -14 40041.50 40440.95 1201.33 o 6 4 -14 22650.04 22660.84 1091.40 o 0 6 -14 158533.84 152096.95 1983.73 o 2 6 -14 30264.15 29118.37 958.63 o 4 6 -14 40213.97 39371.09 1218.07 o 6 6 -14 82161.14 81901.32 1917.90 o 2 8 -14 9726.84 9983.46 671.80 o 4 8 -14 418027.31 427409.34 3842.07 o 6 8 -14 6437.58 8808.02 651.50 o 0 10 -14 60911.98 56733.54 1275.54 o 2 10 -14 3581.81 3524.36 281.73 o 4 10 -14 78937.78 78201.63 1689.25 o 6 10 -14 6553.34 7307.94 576.88 o 2 12 -14 17319.61 15893.88 763.59 o 4 12 -14 247946.61 248847.84 3011.10 o 6 12 -14 6844.98 5732.17 466.64 o 0 14 -14 126714.94 116811.94 1863.28 o 2 14 -14 19859.16 19041.72 832.85 o 4 14 -14 45035.44 44222.79 1322.15 o 6 14 -14 57871.63 55435.74 1641.08 o 2 16 -14 78406.63 76679.11 1609.10 o 4 16 -14 39584.93 37040.37 1236.76 o 6 16 -14 23644.19 21393.12 1147.14 o 0 18 -14 5205.64 4527.05 340.78 o 2 18 -14 310963.00 296590.56 3162.30 o 4 18 -14 5484.19 5069.24 393.11 o 6 18 -14 450259.38 434858.50 4627.66 o 2 20 -14 8686.93 8769.85 615.99 o 4 20 -14 29986.45 31157.71 1207.98 o 6 20 -14 110139.88 108213.14 2341.62 o 0 22 -14 4725.92 4439.93 336.31 o 2 22 -14 154357.66 143859.47 2305.41 o 4 22 -14 4060.21 4402.83 367.46 o 2 24 -14 86948.80 82459.34 1800.60 o 4 24 -14 15714.29 15864.59 932.69 o 0 26 -14 122151.43 116365.45 2140.49 o 2 26 -14 13975.20 15094.76 876.92 o 4 26 -14 26437.43 25416.04 1167.44 o 2 28 -14 11412.72 11602.74 807.68 o 4 28 -14 395604.63 371590.69 4203.43 o 0 30 -14 20603.88 21528.13 1053.39 o 2 30 -14 18117.21 19029.88 1005.27 o 4 30 -14 49418.88 50643.93 1682.51 o 2 32 -14 10887.33 9518.82 716.28 o 0 34 -14 67293.05 63140.87 1734.79 o 2 34 -14 5218.19 5754.93 478.83 o 2 36 -14 52090.33 43792.89 1578.87 o 1 1 -13 13490.09 13702.54 318.33 o 3 1 -13 140742.94 143770.31 1409.44 o 5 1 -13 107419.80 114841.54 1438.70 o 7 1 -13 114357.79 118934.63 2357.80 o 1 3 -13 18231.54 16379.65 496.33 o 3 3 -13 11193.02 10734.69 665.21 o 5 3 -13 17638.64 31303.64 1104.57 o 7 3 -13 10352.42 9661.01 747.44 o 1 5 -13 69629.98 64162.18 888.28 o 3 5 -13 27714.14 28115.74 941.69 o 5 5 -13 19055.08 19590.98 930.78 o 7 5 -13 5011.96 5062.24 377.50 o 1 7 -13 61545.53 57347.69 1464.72 o 3 7 -13 64195.16 60228.02 1331.61 o 5 7 -13 57130.30 57345.92 1476.40 o 7 7 -13 55119.79 54872.98 1712.20 o 1 9 -13 299763.19 280088.09 3354.17 o 3 9 -13 145447.30 140990.44 2017.96 o 5 9 -13 357968.19 353564.66 3622.88 o 7 9 -13 248816.91 265868.22 3619.25 o 1 11 -13 266557.75 247973.22 1783.45 o 3 11 -13 221875.08 209978.45 2509.57 o 5 11 -13 391070.53 395111.66 3845.64 o 7 11 -13 231903.56 233597.27 3502.53 o 1 13 -13 40611.37 38955.37 763.87 o 3 13 -13 37944.79 34011.22 1080.75 o 5 13 -13 27136.34 28902.87 1104.10 o 7 13 -13 29319.30 29212.10 1284.64 o 1 15 -13 67019.95 62385.84 949.40 o 3 15 -13 5123.42 4981.37 339.66 o 5 15 -13 51248.54 54516.14 1513.53 o 1 17 -13 14842.43 13987.32 978.57 o 3 17 -13 43897.54 40272.67 1234.09 o 5 17 -13 56857.91 50475.97 1453.66 o 1 19 -13 424.32 949.67 289.25 o 3 19 -13 128869.42 115604.89 2002.10 o 5 19 -13 73251.80 72870.75 1778.32 o 1 21 -13 30780.54 29735.57 731.77 o 3 21 -13 115376.63 112609.46 2015.49 o 5 21 -13 92651.69 91864.63 2012.10 o 1 23 -13 6975.83 7330.99 404.81 o 3 23 -13 464.16 730.30 449.76 o 5 23 -13 3567.39 2917.29 328.47 o 1 25 -13 31546.40 31621.96 803.50 o 3 25 -13 49528.08 45018.72 1409.52 o 5 25 -13 910.25 1547.46 584.47 o 1 27 -13 47273.63 44799.86 963.83 o 3 27 -13 62962.22 57206.37 1598.41 o 5 27 -13 77882.70 74278.73 1969.45 o 1 29 -13 178653.78 165739.09 1820.72 o 3 29 -13 32623.71 32776.24 1258.31 o 5 29 -13 191586.94 183812.86 3059.38 o 1 31 -13 126133.27 115997.03 1565.29 o 3 31 -13 152341.56 147521.39 2597.87 o 1 33 -13 11618.60 12211.92 622.24 o 3 33 -13 17852.78 15238.57 1009.66 o 1 35 -13 36600.03 32990.89 945.92 o 3 35 -13 730.30 1656.55 597.83 o 1 37 -13 4383.64 4485.12 290.07 o 0 0 -12 4173830.50 4177091.75 40997.23 o 4 0 -12 544711.31 546817.69 3991.74 o 2 2 -12 183071.09 173368.80 1990.55 o 4 2 -12 136386.59 144037.58 2048.02 o 6 2 -12 14362.52 14882.47 853.55 o 0 4 -12 3922.04 4888.98 366.39 o 2 4 -12 3896.22 5391.08 405.36 o 4 4 -12 6966.48 7965.06 636.00 o 6 4 -12 6444.33 7674.51 599.17 o 2 6 -12 28166.41 27738.87 876.15 o 4 6 -12 9204.92 9856.94 676.22 o 6 6 -12 16169.12 16206.95 900.45 o 0 8 -12 104250.38 100215.73 1493.27 o 2 8 -12 218819.00 210154.33 2263.50 o 4 8 -12 33963.36 34076.52 1080.45 o 6 8 -12 239028.66 246111.91 3149.87 o 2 10 -12 610449.63 595805.44 3897.53 o 4 10 -12 4185.47 5251.65 459.91 o 6 10 -12 106330.20 101188.91 2071.46 o 0 12 -12 215997.73 199452.02 2185.29 o 2 12 -12 177375.50 177952.56 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