#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014117.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_2014117_Fobs loop_ _publ_author_name 'Hajji, Mounir' 'Zid, Mohamed Faouzi' 'Driss, Ahmed' 'Jouini, Tahar' _publ_section_title ; \b-LiMoO~2~(AsO~4~) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i76 _journal_page_last i78 _journal_volume 60 _journal_year 2004 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.630 _cell_angle_gamma 90.000 _cell_length_a 5.1173 _cell_length_b 8.5610 _cell_length_c 10.3090 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7117 _[local]_cod_data_source_file dn1050Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hj7 in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.19 _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' 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 0 239.71 261.19 10.94 o 2 0 0 1935.41 1886.80 47.02 o 3 0 0 2.70 7.80 16.08 o 4 0 0 12765.15 12787.13 188.88 o 5 0 0 872.10 829.95 59.21 o 6 0 0 1145.21 1222.43 75.58 o 7 0 0 97.36 144.05 23.22 o 1 1 0 3830.18 3816.23 37.12 o 2 1 0 12643.93 11483.90 129.72 o 3 1 0 1120.58 984.32 43.44 o 4 1 0 545.02 609.53 42.92 o 5 1 0 433.35 462.77 36.21 o 6 1 0 1059.97 1009.21 70.53 o 7 1 0 2713.56 2586.00 137.47 o 0 2 0 5986.97 4912.31 63.98 o 1 2 0 4778.02 4606.75 134.46 o 2 2 0 558.90 529.45 29.61 o 3 2 0 6129.14 5934.28 109.44 o 4 2 0 1454.66 1405.50 64.38 o 5 2 0 3842.57 3966.17 119.77 o 6 2 0 103.44 94.06 41.05 o 7 2 0 152.07 182.50 28.05 o 1 3 0 2601.81 2381.65 87.03 o 2 3 0 7365.45 6768.72 107.76 o 3 3 0 12015.97 11699.83 167.03 o 4 3 0 1931.75 1919.61 76.34 o 5 3 0 1552.26 1704.37 80.38 o 6 3 0 101.84 106.68 19.56 o 0 4 0 9619.01 8129.49 115.15 o 1 4 0 7994.03 7484.47 460.39 o 2 4 0 3103.35 2921.61 74.24 o 3 4 0 3176.64 2830.77 82.69 o 4 4 0 2082.81 2075.80 83.13 o 5 4 0 3348.93 3326.24 116.87 o 6 4 0 1963.05 2136.88 107.05 o 1 5 0 3821.43 3502.22 58.01 o 2 5 0 1779.33 1621.82 59.88 o 3 5 0 1072.16 1013.25 56.56 o 4 5 0 979.01 935.38 58.90 o 5 5 0 1115.40 1048.91 73.72 o 6 5 0 587.36 583.95 45.43 o 0 6 0 25811.21 21861.14 254.69 o 1 6 0 704.94 656.80 66.89 o 2 6 0 56.33 54.53 24.57 o 3 6 0 2975.02 2757.00 94.24 o 4 6 0 3627.82 3593.28 118.58 o 5 6 0 1534.06 1628.24 90.08 o 6 6 0 8.66 -10.01 37.74 o 1 7 0 1891.01 1704.44 49.00 o 2 7 0 13096.09 11663.71 192.74 o 3 7 0 315.74 314.91 25.52 o 4 7 0 994.48 969.81 72.56 o 5 7 0 826.71 822.00 62.15 o 0 8 0 10045.56 8995.25 178.99 o 1 8 0 541.41 520.46 28.79 o 2 8 0 577.29 517.39 41.31 o 3 8 0 139.86 138.56 17.36 o 4 8 0 3333.59 3035.44 126.83 o 5 8 0 1443.33 1467.11 99.25 o 1 9 0 920.84 830.07 42.28 o 2 9 0 545.41 508.26 34.88 o 3 9 0 2105.09 1928.05 95.18 o 4 9 0 111.28 124.61 20.82 o 0 10 0 518.98 487.09 41.74 o 1 10 0 1295.69 1126.31 56.46 o 2 10 0 265.42 238.85 23.36 o 3 10 0 596.78 545.27 44.17 o 1 11 0 364.30 352.18 18.84 o 2 11 0 3498.19 3084.69 131.62 o 0 12 0 2582.81 2578.78 126.20 o -7 0 1 165.29 159.68 28.54 o -6 0 1 395.65 421.89 36.55 o -5 0 1 1040.36 958.20 62.56 o -4 0 1 6224.56 5998.05 127.49 o -3 0 1 139.21 126.76 13.23 o -2 0 1 7022.80 7064.89 99.84 o -1 0 1 8892.45 9325.36 114.06 o 1 0 1 3560.40 3335.24 54.30 o 2 0 1 324.31 343.21 21.19 o 3 0 1 2424.57 2328.15 65.66 o 4 0 1 1059.85 1041.43 53.74 o 5 0 1 10.98 -12.03 23.68 o 6 0 1 3899.04 4133.88 138.94 o 7 0 1 383.42 430.99 32.28 o -7 1 1 334.62 372.16 35.93 o -6 1 1 4793.88 4856.56 154.48 o -5 1 1 714.40 626.96 45.57 o -4 1 1 4938.43 4566.95 113.02 o -3 1 1 6654.73 6410.31 114.02 o -2 1 1 3568.90 3375.24 67.06 o -1 1 1 26461.68 26776.70 959.29 o 0 1 1 3435.41 3883.43 61.15 o 1 1 1 4776.28 4543.12 151.28 o 2 1 1 635.94 636.98 29.51 o 3 1 1 5571.68 5200.11 99.55 o 4 1 1 4919.29 4741.94 112.13 o 5 1 1 1292.56 1262.82 69.21 o 6 1 1 135.91 156.18 19.67 o 7 1 1 516.14 627.90 50.61 o -7 2 1 170.44 95.65 50.43 o -6 2 1 1798.19 1985.41 97.52 o -5 2 1 2793.90 2652.15 99.63 o -4 2 1 4133.73 4180.46 106.54 o -3 2 1 17441.99 17346.48 206.77 o -2 2 1 767.72 781.83 36.35 o -1 2 1 4598.75 4576.94 128.39 o 0 2 1 4098.35 4247.31 47.23 o 1 2 1 42513.36 37368.41 2468.83 o 2 2 1 2983.97 2743.64 61.42 o 3 2 1 3067.99 3074.26 77.83 o 4 2 1 1893.11 1700.31 71.41 o 5 2 1 2658.40 2776.73 100.81 o 6 2 1 865.19 859.19 68.04 o 7 2 1 920.92 1031.28 77.14 o -6 3 1 563.37 687.24 56.28 o -5 3 1 375.13 374.69 32.21 o -4 3 1 317.02 313.17 26.50 o -3 3 1 1000.10 928.53 48.03 o -2 3 1 1014.82 1080.68 44.54 o -1 3 1 4627.53 4206.36 57.09 o 0 3 1 353.80 384.07 18.70 o 1 3 1 2909.76 2846.56 40.92 o 2 3 1 11886.40 10965.66 137.80 o 3 3 1 11149.58 10703.23 157.53 o 4 3 1 2413.91 2408.74 81.02 o 5 3 1 815.01 867.32 63.01 o 6 3 1 1980.37 2253.45 107.40 o -6 4 1 209.66 184.47 22.96 o -5 4 1 719.39 633.34 50.21 o -4 4 1 2170.10 2164.53 86.11 o -3 4 1 3291.91 3196.82 91.76 o -2 4 1 1029.35 917.05 46.58 o -1 4 1 2771.73 2892.16 52.75 o 0 4 1 6252.68 5876.29 72.70 o 1 4 1 8613.59 7958.27 80.15 o 2 4 1 1729.61 1507.15 53.57 o 3 4 1 766.44 710.20 43.28 o 4 4 1 7891.83 7680.55 156.47 o 5 4 1 835.31 822.70 62.33 o 6 4 1 2520.13 2650.20 118.42 o -6 5 1 2197.48 2050.38 112.96 o -5 5 1 1170.46 1272.97 79.04 o -4 5 1 630.77 756.78 53.68 o -3 5 1 4294.86 4174.85 111.10 o -2 5 1 4845.53 4566.33 105.69 o -1 5 1 13441.00 12973.43 270.50 o 0 5 1 1785.52 1791.60 110.14 o 1 5 1 385.96 376.03 18.62 o 2 5 1 6870.45 6043.32 116.11 o 3 5 1 6564.36 6377.27 131.80 o 4 5 1 2300.00 2228.07 89.15 o 5 5 1 813.95 805.08 57.82 o 6 5 1 1561.14 1691.60 95.78 o -6 6 1 371.55 350.27 30.05 o -5 6 1 3676.60 3905.40 141.27 o -4 6 1 4047.42 3791.58 122.49 o -3 6 1 3088.94 2876.97 99.20 o -2 6 1 871.72 852.64 51.33 o -1 6 1 2824.27 2913.52 64.43 o 0 6 1 4639.01 4559.98 253.41 o 1 6 1 10282.10 9132.23 105.28 o 2 6 1 94.17 121.08 12.34 o 3 6 1 1221.30 1160.44 62.36 o 4 6 1 317.58 313.02 24.45 o 5 6 1 267.25 282.21 23.75 o 6 6 1 1369.53 1216.10 92.82 o -5 7 1 5.43 17.91 35.91 o -4 7 1 1555.98 1643.27 88.71 o -3 7 1 2385.93 2258.79 93.67 o -2 7 1 1280.30 1224.52 64.20 o -1 7 1 765.68 854.43 97.18 o 0 7 1 685.42 675.39 61.78 o 1 7 1 3668.77 3427.70 68.87 o 2 7 1 489.47 440.82 36.35 o 3 7 1 135.64 128.35 15.62 o 4 7 1 2814.06 2640.58 109.84 o 5 7 1 729.65 773.87 56.95 o -5 8 1 364.35 365.33 30.63 o -4 8 1 1535.36 1590.92 89.97 o -3 8 1 2880.93 2744.75 110.22 o -2 8 1 2762.36 2781.61 102.85 o -1 8 1 1156.07 1165.09 60.71 o 0 8 1 2.89 48.17 17.35 o 1 8 1 5566.12 5073.19 91.83 o 2 8 1 691.62 631.75 47.00 o 3 8 1 315.99 288.71 25.70 o 4 8 1 520.27 537.23 41.92 o 5 8 1 790.74 694.14 52.89 o -4 9 1 1078.61 1070.13 78.57 o -3 9 1 890.39 801.42 60.67 o -2 9 1 563.93 509.34 41.77 o -1 9 1 6843.55 6502.60 128.12 o 0 9 1 823.47 755.73 42.84 o 1 9 1 825.32 935.49 108.66 o 2 9 1 174.66 141.41 18.71 o 3 9 1 6856.09 6470.29 173.44 o 4 9 1 668.55 644.43 56.03 o -3 10 1 2358.01 2453.78 119.26 o -2 10 1 65.72 87.08 40.36 o -1 10 1 14.06 31.84 31.66 o 0 10 1 505.28 525.09 28.76 o 1 10 1 5236.47 5074.00 110.47 o 2 10 1 452.55 416.37 27.67 o 3 10 1 1783.55 1609.19 98.65 o -2 11 1 544.82 587.80 49.27 o -1 11 1 971.15 1047.89 77.95 o 0 11 1 441.27 472.27 49.03 o 1 11 1 414.56 357.72 22.58 o 2 11 1 2950.96 2825.48 119.90 o 0 12 1 2315.61 2220.70 219.29 o -7 0 2 951.24 1014.35 79.70 o -6 0 2 4.36 12.61 28.11 o -5 0 2 6856.21 6862.43 162.30 o -4 0 2 2103.13 2007.51 76.90 o -3 0 2 3832.52 3766.80 90.40 o -2 0 2 19714.40 19919.60 200.78 o -1 0 2 12288.57 13243.58 614.68 o 0 0 2 20.47 20.51 10.36 o 1 0 2 114.19 118.46 7.32 o 2 0 2 1904.74 1537.95 44.83 o 3 0 2 4416.70 4076.45 87.69 o 4 0 2 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