#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016392.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_2016392_Fobs loop_ _publ_author_name 'van der Lee, A.' 'Beaurain, M.' 'Armand, P.' _publ_section_title ; LiFe(MoO~4~)~2~, LiGa(MoO~4~)~2~ and Li~3~Ga(MoO~4~)~3~ ; _journal_coeditor_code IZ3035 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i1 _journal_page_last i4 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 07-09-20 _audit_creation_method CRYSTALS _cell_angle_alpha 90.806(3) _cell_angle_beta 110.315(3) _cell_angle_gamma 105.3850(15) _cell_length_a 6.7592(2) _cell_length_b 7.1773(2) _cell_length_c 7.2398(2) _[local]_cod_data_source_file iz3035Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 1 0 0 8738.19 8503.72 49.63 o 2 0 0 19229.15 18830.83 69.56 o 3 0 0 181.94 163.68 4.97 o 4 0 0 6840.80 6836.75 27.49 o 5 0 0 1529.15 1418.29 15.72 o 6 0 0 4519.33 4431.88 30.44 o 7 0 0 253.47 255.20 11.19 o 8 0 0 3028.48 3002.17 30.64 o -9 1 0 7924.79 7936.51 54.22 o -8 1 0 252.34 225.83 12.44 o -7 1 0 176.33 154.88 9.94 o -6 1 0 97.78 85.76 6.73 o -5 1 0 23272.90 23501.28 55.43 o -4 1 0 9815.00 9710.30 29.45 o -3 1 0 15844.75 16233.41 36.74 o -2 1 0 970.03 923.93 7.44 o -1 1 0 3409.11 3391.63 8.44 o 0 1 0 6135.73 5990.41 36.09 o 1 1 0 2290.76 2338.47 9.67 o 2 1 0 3317.54 3142.64 12.97 o 3 1 0 24723.70 25315.14 118.41 o 4 1 0 892.80 826.37 10.62 o 5 1 0 10801.10 10888.95 43.69 o 6 1 0 1081.61 1073.82 16.97 o 7 1 0 3541.71 3586.76 29.20 o 8 1 0 2791.53 2815.63 30.59 o -9 2 0 370.01 364.89 15.74 o -8 2 0 1926.06 1961.12 23.95 o -7 2 0 71.22 69.35 8.66 o -6 2 0 12084.77 11907.54 44.48 o -5 2 0 905.67 908.21 12.34 o -4 2 0 4181.05 4261.72 20.77 o -3 2 0 1137.25 997.76 10.21 o -2 2 0 19147.82 20217.65 115.87 o -1 2 0 40911.07 40828.74 158.88 o 0 2 0 52668.85 54225.51 167.28 o 1 2 0 14114.54 14969.19 67.70 o 2 2 0 910.01 780.73 9.09 o 3 2 0 3158.51 3203.15 18.89 o 4 2 0 1475.08 1463.25 15.38 o 5 2 0 8604.44 8447.96 41.12 o 6 2 0 352.22 327.41 12.14 o 7 2 0 1739.78 1793.55 22.24 o 8 2 0 1226.72 1163.76 24.02 o -9 3 0 3290.73 3258.43 36.23 o -8 3 0 1981.54 1911.42 25.23 o -7 3 0 2175.45 2203.63 21.78 o -6 3 0 9144.65 9056.98 38.70 o -5 3 0 3261.03 3205.36 21.60 o -4 3 0 20059.58 19983.35 44.72 o -3 3 0 678.20 714.76 7.77 o -2 3 0 3547.22 3347.57 14.00 o -1 3 0 2157.89 2229.44 11.36 o 0 3 0 663.26 689.42 6.19 o 1 3 0 4503.24 4332.66 16.94 o 2 3 0 17103.94 17410.21 39.88 o 3 3 0 18859.65 18876.51 47.85 o 4 3 0 21729.07 21880.19 52.50 o 5 3 0 10.86 5.23 6.71 o 6 3 0 112.11 80.71 10.17 o 7 3 0 1133.25 990.31 21.17 o -9 4 0 2151.15 2244.80 30.24 o -8 4 0 693.18 683.54 16.05 o -7 4 0 3307.98 3277.99 27.50 o -6 4 0 2852.46 2773.11 22.23 o -5 4 0 4756.61 4701.65 25.83 o -4 4 0 66.74 52.03 6.06 o -3 4 0 8446.18 8274.84 25.66 o -2 4 0 9110.03 9139.51 27.24 o -1 4 0 98157.70 102188.23 347.22 o 0 4 0 821.73 824.08 8.56 o 1 4 0 7138.26 7009.34 22.80 o 2 4 0 32.06 15.21 5.07 o 3 4 0 4960.25 4907.64 26.61 o 4 4 0 1245.87 1196.60 15.87 o 5 4 0 4310.21 4369.92 29.16 o 6 4 0 59.54 51.32 11.52 o -9 5 0 25.47 12.35 13.29 o -8 5 0 175.95 177.87 12.57 o -7 5 0 395.27 375.99 12.30 o -6 5 0 11170.15 11308.80 48.26 o -5 5 0 1228.04 1263.44 15.97 o -4 5 0 6273.59 6134.26 31.34 o -3 5 0 29.09 18.55 4.88 o -2 5 0 2595.54 2532.59 16.74 o -1 5 0 2845.27 2828.87 17.22 o 0 5 0 1198.71 1161.25 10.96 o 1 5 0 946.03 937.52 10.00 o 2 5 0 16959.70 16911.31 45.44 o 3 5 0 20.86 6.19 6.31 o 4 5 0 7354.50 7430.60 37.53 o 5 5 0 597.52 595.39 14.47 o -8 6 0 217.29 204.38 13.79 o -7 6 0 9610.59 9552.31 50.58 o -6 6 0 358.53 360.61 11.89 o -5 6 0 1036.04 1006.10 16.00 o -4 6 0 39.37 25.40 7.19 o -3 6 0 16054.00 15867.46 45.95 o -2 6 0 8859.19 8684.58 33.55 o -1 6 0 21998.90 21631.41 51.45 o 0 6 0 8561.38 8367.07 32.70 o 1 6 0 204.62 182.09 7.46 o 2 6 0 548.78 527.85 11.11 o 3 6 0 1310.97 1330.15 16.57 o 4 6 0 3551.47 3521.77 27.43 o -8 7 0 2105.42 2106.23 28.61 o -7 7 0 3758.03 3762.60 33.38 o -6 7 0 3457.56 3417.16 30.19 o -5 7 0 8155.04 8198.03 43.71 o -4 7 0 693.81 630.77 12.12 o -3 7 0 989.67 950.01 13.61 o -2 7 0 1305.22 1287.13 15.00 o -1 7 0 222.75 181.79 7.81 o 0 7 0 2997.23 2994.46 22.81 o 1 7 0 6267.30 6364.46 33.25 o 2 7 0 12008.60 12150.59 48.65 o 3 7 0 9433.94 9682.58 45.91 o 4 7 0 38.73 19.31 9.27 o -7 8 0 3847.56 3873.88 36.64 o -6 8 0 2037.92 2088.85 25.23 o -5 8 0 20.81 14.93 9.36 o -4 8 0 1828.72 1866.36 20.43 o -3 8 0 5067.98 5037.66 31.08 o -2 8 0 22820.47 22671.64 64.47 o -1 8 0 21.68 1.91 6.93 o 0 8 0 2238.73 2180.23 22.01 o 1 8 0 28.20 2.52 8.19 o 2 8 0 2572.68 2573.20 25.56 o 3 8 0 598.37 581.52 14.49 o -6 9 0 62.53 62.12 12.39 o -5 9 0 3209.98 3291.24 31.30 o -4 9 0 127.88 106.90 9.50 o -3 9 0 1262.63 1228.14 18.03 o -2 9 0 461.71 446.57 12.64 o -1 9 0 1223.74 1201.31 18.28 o 0 9 0 17.46 3.00 9.36 o 1 9 0 9329.24 9594.67 48.10 o -4 10 0 8402.50 8566.53 48.78 o -3 10 0 1708.08 1687.79 22.97 o -2 10 0 9316.70 9280.66 50.51 o -1 10 0 3531.47 3519.66 32.41 o 0 10 0 113.69 107.06 11.35 o 1 -10 1 343.71 293.33 13.17 o 2 -10 1 1033.98 1016.94 18.69 o 3 -10 1 224.10 229.48 11.53 o 4 -10 1 5496.99 5488.93 40.10 o -2 -9 1 306.86 325.19 12.63 o -1 -9 1 538.79 514.67 14.49 o 0 -9 1 94.44 81.57 9.12 o 1 -9 1 4176.92 4114.79 31.53 o 2 -9 1 811.20 812.61 15.05 o 3 -9 1 4779.09 4723.49 33.27 o 4 -9 1 14.96 6.53 9.17 o 5 -9 1 2120.35 2113.34 27.96 o 6 -9 1 -4.43 0.45 6.46 < -3 -8 1 99.80 116.65 9.13 o -2 -8 1 8402.62 8529.41 44.38 o -1 -8 1 711.71 719.03 13.67 o 0 -8 1 15012.45 14673.62 53.20 o 1 -8 1 4456.55 4420.48 29.03 o 2 -8 1 367.42 350.14 10.28 o 3 -8 1 382.69 349.36 10.55 o 4 -8 1 7666.19 7785.30 41.13 o 5 -8 1 8604.04 8712.21 48.03 o 6 -8 1 960.23 1012.85 20.16 o 7 -8 1 671.66 669.48 18.91 o -5 -7 1 9530.90 9535.71 47.21 o -4 -7 1 5500.15 5653.34 35.06 o -3 -7 1 608.29 606.33 13.21 o -2 -7 1 56.28 36.76 7.00 o -1 -7 1 1204.57 1172.69 15.11 o 0 -7 1 6932.92 6873.90 32.16 o 1 -7 1 16.83 1.23 5.55 o 2 -7 1 2589.38 2492.85 20.58 o 3 -7 1 3268.16 3206.58 23.56 o 4 -7 1 1025.92 1026.58 14.33 o 5 -7 1 542.69 535.48 13.85 o 6 -7 1 1109.01 1134.10 19.01 o 7 -7 1 3267.35 3310.12 33.71 o -6 -6 1 898.30 946.29 22.61 o -5 -6 1 261.48 247.29 10.68 o -4 -6 1 1.76 0.93 4.91 o -3 -6 1 3280.78 3328.02 24.60 o -2 -6 1 8023.48 8028.73 34.43 o -1 -6 1 16242.37 15932.50 42.90 o 0 -6 1 1922.42 1813.75 15.41 o 1 -6 1 2870.91 2741.66 19.47 o 2 -6 1 1689.89 1619.82 15.56 o 3 -6 1 8704.01 8470.00 34.46 o 4 -6 1 198.13 178.83 10.38 o 5 -6 1 15890.27 15990.21 57.80 o 6 -6 1 872.55 852.29 16.43 o 7 -6 1 232.93 177.41 13.09 o 8 -6 1 698.40 702.39 18.96 o -6 -5 1 17641.85 18130.67 73.99 o -5 -5 1 11.05 0.66 8.91 o -4 -5 1 7781.13 7895.45 37.90 o -3 -5 1 700.35 703.40 11.83 o -2 -5 1 1019.12 1001.02 12.02 o -1 -5 1 36.83 27.27 5.13 o 0 -5 1 10460.47 10438.07 31.82 o 1 -5 1 351.64 310.46 7.39 o 2 -5 1 14420.60 14304.42 39.01 o 3 -5 1 492.63 494.59 8.83 o 4 -5 1 6392.36 6379.94 30.39 o 5 -5 1 197.71 195.61 9.01 o 6 -5 1 5957.23 5950.16 36.64 o 7 -5 1 8.67 0.92 9.01 o 8 -5 1 12385.17 12643.83 60.83 o -7 -4 1 1280.89 1281.45 26.19 o -6 -4 1 1052.93 1078.95 20.31 o -5 -4 1 117.83 104.64 8.92 o -4 -4 1 172.08 155.51 8.27 o -3 -4 1 18435.30 18577.53 49.04 o -2 -4 1 257.76 234.46 5.51 o -1 -4 1 40290.38 40654.22 220.50 o 0 -4 1 7192.35 6965.51 23.27 o 1 -4 1 1609.27 1581.41 11.79 o 2 -4 1 609.77 623.32 7.29 o 3 -4 1 12929.65 12899.13 32.90 o 4 -4 1 17575.20 17499.25 42.71 o 5 -4 1 1277.64 1215.70 14.81 o 6 -4 1 858.98 836.53 14.00 o 7 -4 1 141.62 139.55 9.41 o 8 -4 1 1843.38 1838.90 24.44 o -8 -3 1 1507.12 1524.22 27.46 o -7 -3 1 695.57 661.07 18.43 o -6 -3 1 16735.40 17561.78 74.37 o -5 -3 1 6130.33 6167.90 34.62 o -4 -3 1 1934.47 1883.42 17.83 o -3 -3 1 19.36 0.54 4.86 o -2 -3 1 1865.31 1893.24 12.40 o -1 -3 1 15465.35 15593.82 62.02 o 0 -3 1 50.29 92.11 3.11 o 1 -3 1 3452.74 3570.40 13.39 o 2 -3 1 11827.15 12086.67 25.34 o 3 -3 1 1035.71 1003.85 9.85 o 4 -3 1 1212.08 1194.47 12.93 o 5 -3 1 500.72 480.60 10.42 o 6 -3 1 8040.98 8014.81 37.89 o 7 -3 1 9771.86 9849.53 46.00 o 8 -3 1 3193.89 3231.00 30.75 o 9 -3 1 4444.66 4471.95 34.79 o -8 -2 1 1086.45 1032.27 23.45 o -7 -2 1 1882.97 1844.42 25.19 o -6 -2 1 651.44 631.21 14.94 o -5 -2 1 510.17 504.36 12.30 o -4 -2 1 9065.11 9017.47 31.18 o -3 -2 1 32573.16 32840.38 206.24 o -2 -2 1 38376.90 39214.65 178.04 o -1 -2 1 5676.97 5770.21 16.00 o 0 -2 1 12741.22 12436.36 86.47 o 1 -2 1 9675.15 9827.01 52.41 o 2 -2 1 5576.30 6523.81 17.77 o 3 -2 1 3074.84 3051.68 15.13 o 4 -2 1 28539.43 28671.28 53.25 o 5 -2 1 171.05 168.15 8.04 o 6 -2 1 595.40 605.53 12.25 o 7 -2 1 1303.22 1341.78 19.14 o 8 -2 1 1532.11 1518.67 22.64 o -8 -1 1 3073.20 3028.00 34.28 o -7 -1 1 21957.85 21832.04 76.40 o -6 -1 1 312.02 211.57 11.39 o -5 -1 1 11419.07 11286.65 39.85 o -4 -1 1 228.63 224.02 6.52 o -3 -1 1 1380.43 1456.23 10.60 o -2 -1 1 35.88 5.99 2.41 o -1 -1 1 24627.64 25680.23 106.98 o 0 -1 1 366.26 311.46 3.94 o 1 -1 1 24808.85 26171.80 110.21 o 2 -1 1 5429.98 5567.38 16.89 o 3 -1 1 8919.17 8907.65 27.59 o 4 -1 1 1103.47 1117.53 12.51 o 5 -1 1 9284.64 9124.34 36.55 o 6 -1 1 39.57 15.83 8.65 o 7 -1 1 14998.40 15268.25 57.62 o 8 -1 1 1082.05 1079.16 19.73 o -9 0 1 85.53 94.65 13.87 o -8 0 1 2232.33 2251.71 26.97 o -7 0 1 3007.85 3014.95 28.32 o -6 0 1 52.86 51.38 7.65 o -5 0 1 56.24 49.61 6.45 o -4 0 1 24430.33 24631.29 114.07 o -3 0 1 9116.28 8469.06 24.49 o -2 0 1 68598.03 71555.95 185.40 o -1 0 1 8219.56 8509.87 60.84 o 0 0 1 4270.31 4052.73 10.78 o 1 0 1 1107.29 1033.00 7.24 o 2 0 1 14408.88 15821.55 30.34 o 3 0 1 23656.90 23161.55 119.07 o 4 0 1 2151.25 2112.66 16.98 o 5 0 1 457.97 445.56 11.24 o 6 0 1 151.02 139.55 9.55 o 7 0 1 2074.08 2131.61 23.27 o 8 0 1 1989.63 1941.32 25.98 o -9 1 1 2114.38 2102.33 29.48 o -8 1 1 216.12 195.61 11.90 o -7 1 1 20442.95 20751.17 68.67 o -6 1 1 6969.87 6945.01 33.19 o -5 1 1 3205.19 3184.09 20.86 o -4 1 1 22.37 3.84 4.43 o -3 1 1 4328.53 4289.87 16.76 o -2 1 1 19349.25 19335.99 129.54 o -1 1 1 14867.20 15363.57 83.20 o 0 1 1 3209.23 3307.87 10.02 o 1 1 1 28390.10 29402.82 136.35 o 2 1 1 1509.87 1416.58 10.47 o 3 1 1 1452.94 1367.76 12.67 o 4 1 1 450.06 432.85 10.88 o 5 1 1 11415.30 11125.94 47.94 o 6 1 1 6436.61 6618.61 36.82 o 7 1 1 5439.65 5581.25 37.50 o -9 2 1 533.36 539.12 17.11 o -8 2 1 2300.22 2336.54 26.24 o -7 2 1 684.26 695.94 13.43 o -6 2 1 2042.02 2071.82 19.43 o -5 2 1 7947.03 7884.74 31.42 o -4 2 1 41880.25 44398.70 228.30 o -3 2 1 33870.50 33311.46 204.18 o -2 2 1 7422.93 7661.79 20.83 o -1 2 1 13748.56 13722.64 86.80 o 0 2 1 9012.09 9336.67 19.72 o 1 2 1 5047.40 5791.47 17.78 o 2 2 1 5020.28 4978.37 21.29 o 3 2 1 24309.83 24164.38 56.09 o 4 2 1 84.53 67.62 7.91 o 5 2 1 241.17 247.11 10.27 o 6 2 1 916.28 910.08 16.97 o 7 2 1 1537.12 1539.98 21.38 o -9 3 1 3785.23 3931.37 35.73 o -8 3 1 13770.00 13842.97 51.82 o -7 3 1 1128.54 1111.07 16.55 o -6 3 1 8743.79 8643.58 38.23 o -5 3 1 488.50 433.80 10.07 o -4 3 1 2047.64 2019.94 15.95 o -3 3 1 1281.63 1193.48 11.53 o -2 3 1 15996.60 16338.88 32.91 o -1 3 1 2698.53 2703.94 12.44 o 0 3 1 7429.11 7759.95 20.21 o 1 3 1 7902.35 7974.36 22.51 o 2 3 1 4089.57 4113.77 20.86 o 3 3 1 1718.21 1718.21 16.03 o 4 3 1 7437.54 7334.15 35.77 o 5 3 1 52.67 51.06 7.97 o 6 3 1 12810.30 13108.56 55.08 o 7 3 1 750.40 775.03 16.59 o -9 4 1 1768.30 1744.66 25.55 o -8 4 1 2738.33 2719.08 27.13 o -7 4 1 127.71 123.15 8.87 o -6 4 1 256.70 168.63 7.86 o -5 4 1 15850.62 15553.92 46.28 o -4 4 1 7342.03 7454.36 28.77 o -3 4 1 41956.92 42129.99 244.71 o -2 4 1 4528.14 4443.12 18.49 o -1 4 1 1126.04 1117.17 9.57 o 0 4 1 23.59 2.39 3.83 o 1 4 1 17491.65 17643.98 53.22 o 2 4 1 6572.16 6593.10 28.71 o 3 4 1 4726.27 4643.21 27.53 o 4 4 1 32.75 15.55 7.80 o 5 4 1 252.32 195.00 10.79 o 6 4 1 912.18 928.36 18.84 o -9 5 1 29.22 23.54 12.54 o -8 5 1 15515.93 15671.14 64.01 o -7 5 1 4480.29 4548.07 30.25 o -6 5 1 2820.65 2743.17 24.19 o -5 5 1 19.50 1.54 6.86 o -4 5 1 3451.06 3423.69 23.13 o -3 5 1 4958.39 4851.47 24.40 o -2 5 1 16635.93 16439.80 42.22 o -1 5 1 302.10 284.87 7.22 o 0 5 1 16178.15 16187.08 38.00 o 1 5 1 642.02 621.74 9.98 o 2 5 1 784.23 773.68 11.78 o 3 5 1 1078.69 1084.42 15.03 o 4 5 1 8256.90 8434.24 42.51 o 5 5 1 3288.75 3323.29 28.29 o 6 5 1 5290.46 5362.58 37.51 o -9 6 1 2294.42 2298.11 27.66 o -8 6 1 216.50 208.96 12.67 o -7 6 1 1502.32 1521.40 19.36 o -6 6 1 1549.77 1542.02 19.41 o -5 6 1 20969.70 20771.54 62.09 o -4 6 1 8810.16 8722.66 38.53 o -3 6 1 5273.34 5250.63 27.22 o -2 6 1 2480.94 2434.16 18.54 o -1 6 1 2589.72 2484.68 18.99 o 0 6 1 6058.59 5936.98 28.53 o 1 6 1 3246.60 3272.38 23.72 o 2 6 1 9107.77 9124.71 41.69 o 3 6 1 304.48 312.11 11.50 o 4 6 1 8.16 2.84 9.51 o -8 7 1 1831.61 1784.29 26.19 o -7 7 1 4165.55 4217.37 34.10 o -6 7 1 737.50 709.62 15.30 o -5 7 1 1450.86 1443.10 18.93 o -4 7 1 191.71 180.63 9.42 o -3 7 1 5489.21 5528.86 30.04 o -2 7 1 3107.12 3101.68 22.60 o -1 7 1 2915.38 2844.81 21.98 o 0 7 1 4170.78 4209.59 27.96 o 1 7 1 2341.03 2377.97 22.40 o 2 7 1 1366.16 1383.36 18.74 o 3 7 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