#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234513.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_2234513_Fobs loop_ _publ_author_name 'Menezes Filho, Luiz A.D.' 'Yang, Hexiong' 'Downs, Robert T.' 'Chaves, M\'ario L. S. C.' 'Persiano, Aba C.' _publ_section_title ; Lithiotantite, ideally LiTa~3~O~8~ ; _journal_coeditor_code BR2193 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i27 _journal_page_last i28 _journal_volume 68 _journal_year 2012 _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 107.381 _cell_angle_gamma 90.000 _cell_length_a 7.4425 _cell_length_b 5.0493 _cell_length_c 15.2452 _exptl_crystal_F_000 1042.00 _reflns_d_resolution_high 0.6602 _[local]_cod_data_source_file br2193Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lithiotantite in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 605.03 _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 1079.32 1076.56 50.55 o 2 0 0 60910.95 61681.29 998.01 o 3 0 0 246.68 243.05 51.51 o 4 0 0 318508.72 313847.06 5059.61 o 5 0 0 1138.23 1192.83 77.31 o 6 0 0 20268.27 19459.71 656.00 o 7 0 0 81.19 127.01 77.98 o 8 0 0 124833.31 119342.02 2408.29 o 9 0 0 1151.58 1063.97 129.34 o 10 0 0 7014.84 7018.49 283.81 o 1 1 0 55624.49 55420.48 503.85 o 2 1 0 195.77 97.09 49.49 o 3 1 0 16839.55 16191.98 197.98 o 4 1 0 3235.86 3243.16 161.44 o 5 1 0 41623.46 40244.84 781.92 o 6 1 0 1728.53 1673.24 115.61 o 7 1 0 3068.26 2961.29 116.70 o 8 1 0 1810.36 1628.53 101.59 o 9 1 0 24663.01 23361.76 427.55 o 10 1 0 908.43 1109.07 98.88 o 0 2 0 293626.88 300587.66 6380.93 o 1 2 0 962.27 1059.39 39.04 o 2 2 0 35454.54 34905.39 384.08 o 3 2 0 342.02 429.48 33.20 o 4 2 0 247406.53 248240.56 2525.15 o 5 2 0 1594.49 1688.29 81.83 o 6 2 0 19755.54 19095.64 416.58 o 7 2 0 913.36 801.08 77.52 o 8 2 0 100211.70 96269.88 1403.63 o 9 2 0 1722.48 1639.87 113.34 o 10 2 0 7042.33 6761.05 224.74 o 1 3 0 29085.88 29296.93 304.65 o 2 3 0 168.84 107.39 28.96 o 3 3 0 15201.11 14975.25 201.88 o 4 3 0 1125.34 1237.47 70.34 o 5 3 0 26135.46 25782.02 353.61 o 6 3 0 257.00 362.95 54.45 o 7 3 0 2878.37 2720.88 130.69 o 8 3 0 8423.87 8171.45 220.79 o 9 3 0 17085.64 17134.47 360.43 o 0 4 0 180415.34 183270.86 2456.31 o 1 4 0 136.07 177.93 36.75 o 2 4 0 25387.14 25057.96 333.16 o 3 4 0 267.29 321.20 45.10 o 4 4 0 155021.23 156797.63 1759.49 o 5 4 0 454.56 487.06 64.68 o 6 4 0 14351.34 14104.04 271.37 o 7 4 0 31.87 42.53 59.51 o 8 4 0 72445.49 70067.50 1189.17 o 9 4 0 1089.70 1313.54 122.94 o 1 5 0 13582.08 13284.62 218.73 o 2 5 0 134.67 196.97 62.58 o 3 5 0 8033.46 7732.95 179.45 o 4 5 0 1404.04 1562.60 121.16 o 5 5 0 20068.62 20230.44 352.01 o 6 5 0 553.21 598.72 84.54 o 7 5 0 1551.12 1500.73 132.38 o 8 5 0 1124.82 1403.25 135.04 o 0 6 0 139002.89 139595.08 2261.27 o 1 6 0 93.47 115.87 60.37 o 2 6 0 11309.78 10993.74 235.88 o 3 6 0 29.62 52.54 61.56 o 4 6 0 88415.77 88612.86 1168.42 o 5 6 0 285.07 271.00 100.27 o 6 6 0 5696.94 5981.57 220.28 o 1 7 0 10705.86 10778.05 281.34 o 2 7 0 58.05 96.28 82.11 o 3 7 0 3618.52 3652.31 189.06 o 4 7 0 487.18 455.63 124.83 o -10 1 1 5.20 -58.64 58.64 o -9 1 1 153.49 399.96 63.93 o -8 1 1 30.19 -28.79 51.67 o -7 1 1 44.23 11.43 43.29 o -6 1 1 204.37 234.13 47.37 o -5 1 1 24.91 623.03 119.65 o -4 1 1 215.93 234.68 28.18 o -3 1 1 19172.19 21075.10 261.58 o -2 1 1 380.36 378.93 19.33 o 0 1 1 96.06 92.84 13.35 o 1 1 1 54.08 40.97 19.00 o 2 1 1 166.89 139.96 25.43 o 3 1 1 24.59 462.09 75.63 o 4 1 1 165.98 167.70 35.54 o 5 1 1 488.74 507.46 48.98 o 6 1 1 5.82 40.45 46.36 o 7 1 1 2.94 112.58 65.75 o 8 1 1 79.54 31.88 56.14 o 9 1 1 233.64 224.63 82.37 o 10 1 1 9.12 -19.33 83.39 o -10 2 1 175.00 217.87 71.60 o -9 2 1 48.56 110.48 60.82 o -8 2 1 1200.33 1067.13 110.39 o -7 2 1 52.90 88.36 44.98 o -6 2 1 1147.25 1108.94 67.46 o -5 2 1 28.51 78.28 33.12 o -4 2 1 2908.34 2990.44 69.92 o -3 2 1 119.92 122.57 23.16 o -2 2 1 1132.28 1112.80 36.30 o -1 2 1 6.65 264.74 66.91 o 0 2 1 2385.62 2334.30 48.62 o 1 2 1 375.47 322.67 25.83 o 2 2 1 1240.93 1229.22 45.31 o 3 2 1 51.71 388.41 35.01 o 4 2 1 1774.11 1668.33 67.57 o 5 2 1 2613.69 2410.03 106.95 o 6 2 1 493.10 530.46 67.08 o 7 2 1 158.55 294.03 64.71 o 8 2 1 884.08 981.13 138.14 o 9 2 1 34.94 86.26 64.38 o 10 2 1 318.49 144.27 78.23 o -10 3 1 1214.59 1339.87 200.51 o -9 3 1 286.44 333.47 75.14 o -8 3 1 426.22 510.67 101.81 o -7 3 1 6.63 79.75 48.30 o -6 3 1 1358.63 1557.98 96.18 o -5 3 1 504.19 733.32 57.07 o -4 3 1 749.53 723.46 51.97 o -3 3 1 44.98 85.07 25.96 o -2 3 1 3086.06 3127.68 60.56 o -1 3 1 452.92 1148.15 172.48 o 0 3 1 236.94 211.34 25.31 o 1 3 1 256.66 298.09 31.46 o 2 3 1 2910.16 2885.45 65.96 o 3 3 1 0.60 440.87 43.08 o 4 3 1 716.40 704.82 50.11 o 5 3 1 324.95 252.44 48.08 o 6 3 1 797.82 734.31 74.38 o 7 3 1 61.39 88.26 54.69 o 8 3 1 0.76 18.44 68.29 o 9 3 1 187.95 174.65 79.08 o -9 4 1 305.31 188.41 84.95 o -8 4 1 1301.96 1363.09 115.53 o -7 4 1 1574.47 1525.49 183.69 o -6 4 1 819.99 925.62 81.19 o -5 4 1 14.41 23.30 45.13 o -4 4 1 4411.32 4678.48 126.88 o -3 4 1 1459.40 1473.81 68.94 o -2 4 1 1698.53 1810.46 64.37 o -1 4 1 65.09 89.36 35.07 o 0 4 1 5976.43 5720.84 101.70 o 1 4 1 890.99 966.52 47.40 o 2 4 1 4341.24 4215.19 92.73 o 3 4 1 223.71 408.57 44.08 o 4 4 1 4959.69 5047.39 118.00 o 5 4 1 4173.27 4137.32 127.59 o 6 4 1 2546.87 2387.49 112.81 o 7 4 1 14.25 128.16 67.32 o 8 4 1 2411.39 2576.43 157.94 o 9 4 1 267.64 411.07 100.31 o -8 5 1 490.82 575.66 103.79 o -7 5 1 0.64 95.10 82.17 o -6 5 1 3312.98 3334.68 159.38 o -5 5 1 335.64 441.40 78.42 o -4 5 1 513.94 531.42 69.03 o -3 5 1 1058.28 1301.15 103.49 o -2 5 1 3944.75 3993.51 123.83 o -1 5 1 11.71 316.03 53.28 o 0 5 1 565.00 547.59 54.92 o 1 5 1 332.35 376.35 51.39 o 2 5 1 2930.98 2787.83 105.98 o 3 5 1 144.71 333.55 61.30 o 4 5 1 88.83 79.43 55.66 o 5 5 1 331.93 299.57 71.09 o 6 5 1 2170.56 2129.02 126.50 o 7 5 1 340.88 261.52 82.66 o -6 6 1 1514.83 1742.68 136.75 o -5 6 1 8.79 16.84 76.24 o -4 6 1 4811.08 4557.76 228.28 o -3 6 1 1282.95 1328.50 99.03 o -2 6 1 5682.74 5612.32 172.17 o -1 6 1 148.88 111.38 59.71 o 0 6 1 8939.77 8523.31 199.30 o 1 6 1 1074.16 1124.33 90.32 o 2 6 1 3905.27 3665.25 152.95 o 3 6 1 581.82 276.54 73.48 o 4 6 1 5947.99 6316.22 191.27 o 5 6 1 529.09 800.01 110.81 o 6 6 1 3847.23 3827.77 201.07 o -4 7 1 810.14 868.68 120.52 o -3 7 1 1439.59 1574.10 141.77 o -2 7 1 4399.79 4727.65 207.91 o -1 7 1 33.76 269.32 85.29 o 0 7 1 687.33 835.10 105.36 o 1 7 1 401.61 581.04 102.32 o 2 7 1 3565.35 3542.16 185.58 o 3 7 1 2.66 157.53 90.83 o 4 7 1 6.83 -59.39 100.17 o -10 0 2 6178.59 6152.89 308.56 o -9 0 2 110.38 61.44 104.56 o -8 0 2 146.21 176.04 177.22 o -7 0 2 29354.21 29150.49 658.73 o -6 0 2 9701.50 9929.05 326.59 o -5 0 2 3604.21 3404.66 131.41 o -4 0 2 5242.50 5048.21 148.37 o -3 0 2 42535.10 40840.24 1188.50 o -2 0 2 116856.03 119598.19 1623.58 o 0 0 2 12686.38 11864.39 211.81 o 1 0 2 37242.16 37728.66 1979.12 o 2 0 2 114910.46 121535.23 5014.93 o 3 0 2 19701.31 18640.19 1022.54 o 4 0 2 11164.97 11381.42 250.28 o 5 0 2 9818.96 9465.58 227.81 o 6 0 2 65810.67 64696.74 1366.30 o 7 0 2 12185.83 11443.18 361.20 o 8 0 2 3729.97 3934.27 226.94 o 9 0 2 1451.61 1338.21 203.83 o 10 0 2 42631.22 41592.68 1947.11 o -10 1 2 64451.43 64923.21 979.23 o -9 1 2 2113.46 1955.36 102.99 o -8 1 2 15846.06 15133.83 285.67 o -7 1 2 3315.04 3567.10 170.98 o -6 1 2 160794.48 156645.19 2145.36 o -5 1 2 5132.68 5002.61 115.41 o -4 1 2 36053.99 35954.45 429.00 o -3 1 2 8908.97 8719.19 105.35 o -2 1 2 327113.66 332030.16 3369.20 o -1 1 2 16478.04 16892.18 170.67 o 0 1 2 53593.40 53813.95 469.81 o 1 1 2 8452.24 8295.57 119.36 o 2 1 2 196342.31 190629.05 2103.85 o 3 1 2 17723.79 17226.94 332.73 o 4 1 2 22747.01 22093.39 351.66 o 5 1 2 1364.84 1257.01 90.55 o 6 1 2 105726.09 101895.30 1461.23 o 7 1 2 14175.08 13398.23 588.66 o 8 1 2 8861.42 8543.71 224.58 o 9 1 2 39.58 146.43 70.93 o 10 1 2 32753.03 31899.57 575.81 o -10 2 2 6252.75 6305.98 236.50 o -9 2 2 48.69 92.46 76.65 o -8 2 2 468.28 531.41 65.41 o -7 2 2 29795.23 29168.61 529.11 o -6 2 2 36617.68 36400.64 492.97 o -5 2 2 2892.51 2986.54 88.54 o -4 2 2 2331.75 2486.46 79.04 o -3 2 2 40988.86 41157.64 415.60 o -2 2 2 71051.30 73473.63 711.56 o -1 2 2 15003.11 15017.56 174.47 o 0 2 2 7328.46 7449.60 102.22 o 1 2 2 18930.32 17793.49 197.42 o 2 2 2 103622.02 103880.77 1076.59 o 3 2 2 19815.81 18826.56 237.44 o 4 2 2 8330.92 8234.49 153.98 o 5 2 2 6039.68 5581.65 158.16 o 6 2 2 64138.84 60903.63 923.88 o 7 2 2 14737.86 13736.12 363.85 o 8 2 2 6139.38 6206.53 343.51 o 9 2 2 831.68 875.57 135.07 o 10 2 2 25878.28 25411.65 494.26 o -10 3 2 60474.19 59747.72 1286.36 o -9 3 2 579.11 602.04 80.51 o -8 3 2 10995.97 10822.94 245.75 o -7 3 2 4032.53 3975.35 138.94 o -6 3 2 131400.63 130433.27 1615.73 o -5 3 2 2674.52 2690.48 86.74 o -4 3 2 22114.39 22261.35 298.21 o -3 3 2 6692.16 6801.45 103.81 o -2 3 2 218654.61 228067.66 2288.17 o -1 3 2 9089.67 9114.94 127.91 o 0 3 2 27805.98 27831.62 315.26 o 1 3 2 4941.74 5002.25 90.66 o 2 3 2 272489.38 272196.66 2582.21 o 3 3 2 13251.38 13079.30 188.01 o 4 3 2 18864.98 17879.93 245.47 o 5 3 2 1654.95 1539.39 115.21 o 6 3 2 83761.18 81936.34 1077.03 o 7 3 2 10814.20 10793.94 234.73 o 8 3 2 4467.74 4782.71 191.09 o 9 3 2 321.67 330.17 88.97 o -9 4 2 237.37 189.09 78.92 o -8 4 2 108.04 75.15 70.59 o -7 4 2 21904.89 21491.71 409.11 o -6 4 2 23364.67 23771.14 446.38 o -5 4 2 2247.75 2474.45 99.45 o -4 4 2 748.00 752.89 63.45 o -3 4 2 22095.38 21992.31 295.67 o -2 4 2 42544.01 43577.67 575.23 o -1 4 2 7309.82 7232.92 118.79 o 0 4 2 3664.33 3562.10 79.43 o 1 4 2 17346.09 17525.31 247.51 o 2 4 2 58562.46 59660.96 654.59 o 3 4 2 14960.14 15045.77 205.45 o 4 4 2 4624.61 4732.73 117.14 o 5 4 2 3395.54 3452.86 124.01 o 6 4 2 42287.96 42218.77 571.63 o 7 4 2 10006.16 10142.46 237.81 o 8 4 2 4428.20 4275.21 192.67 o -8 5 2 6747.59 6851.10 224.41 o -7 5 2 2468.16 2586.69 169.44 o -6 5 2 76111.38 74658.93 1105.46 o -5 5 2 3830.25 4129.19 230.31 o -4 5 2 12186.52 11978.74 234.30 o -3 5 2 3082.96 3164.81 120.21 o -2 5 2 109212.27 111913.40 1381.36 o -1 5 2 4145.11 4131.95 109.14 o 0 5 2 11860.64 12160.64 207.63 o 1 5 2 3090.57 3220.34 120.51 o 2 5 2 80154.76 82332.73 973.21 o 3 5 2 7791.77 8006.59 186.75 o 4 5 2 6823.73 6919.65 191.10 o 5 5 2 1294.50 1271.88 101.23 o 6 5 2 50921.82 51908.23 767.94 o 7 5 2 7210.73 7439.05 299.83 o -6 6 2 4966.35 4918.58 254.95 o -5 6 2 1748.38 1768.21 132.00 o -4 6 2 793.13 705.42 94.99 o -3 6 2 11031.92 10876.34 237.17 o -2 6 2 23282.56 24464.65 399.07 o -1 6 2 5731.30 5768.22 168.60 o 0 6 2 2265.86 2088.98 112.84 o 1 6 2 7806.43 7587.33 254.25 o 2 6 2 29061.10 30329.05 744.97 o 3 6 2 7014.96 7355.46 199.70 o 4 6 2 2573.89 2502.77 138.87 o 5 6 2 3309.36 3356.70 182.65 o 6 6 2 24114.31 24414.40 497.97 o -4 7 2 7210.29 7292.26 246.78 o -3 7 2 3344.70 3254.01 179.22 o -2 7 2 55873.25 55775.82 876.51 o -1 7 2 2352.37 2145.00 148.44 o 0 7 2 7881.18 7519.06 233.66 o 1 7 2 2280.06 2377.27 154.46 o 2 7 2 43720.70 44522.20 743.36 o 3 7 2 2786.18 2721.52 175.66 o -10 1 3 13.30 135.36 82.87 o -9 1 3 548.30 507.90 61.43 o -8 1 3 112.47 231.62 74.18 o -7 1 3 146.80 272.27 43.11 o -6 1 3 50.49 129.09 49.65 o -5 1 3 984.70 877.28 45.40 o -4 1 3 85.84 60.29 17.49 o -3 1 3 0.07 -17.38 17.38 o -2 1 3 675.22 676.79 20.00 o -1 1 3 161.24 -18.25 18.25 o 0 1 3 920.56 898.39 26.97 o 1 1 3 5.95 -27.25 27.25 o 2 1 3 790.02 805.78 45.64 o 3 1 3 97.61 11.06 36.50 o 4 1 3 1024.34 995.57 63.83 o 5 1 3 245.49 200.09 44.93 o 6 1 3 360.59 196.18 62.32 o 7 1 3 2272.53 2373.63 131.43 o 8 1 3 388.33 441.05 81.35 o 9 1 3 59.28 57.99 69.08 o 10 1 3 84.89 102.26 79.99 o -10 2 3 9.75 6.14 75.79 o -9 2 3 231.55 154.59 56.12 o -8 2 3 287.95 297.60 55.93 o -7 2 3 19.53 369.99 244.56 o -6 2 3 8.82 25.48 84.53 o -5 2 3 318.92 503.88 122.75 o -4 2 3 468.88 486.82 29.11 o -2 2 3 310.48 357.49 23.63 o -1 2 3 19362.39 22113.67 248.27 o 0 2 3 165.28 149.22 22.70 o 1 2 3 0.07 643.77 66.52 o 2 2 3 65.40 18.95 24.70 o 3 2 3 0.71 -35.40 35.40 o 4 2 3 72.73 -4.81 37.14 o 5 2 3 418.09 684.23 138.13 o 6 2 3 51.59 86.88 57.98 o 7 2 3 46.56 87.89 65.00 o 8 2 3 98.03 97.90 72.24 o 9 2 3 203.19 282.41 82.96 o -10 3 3 970.34 1129.32 126.47 o -9 3 3 386.93 398.70 70.48 o -8 3 3 1566.58 1804.04 150.33 o -7 3 3 0.29 56.09 52.18 o -6 3 3 2921.25 2823.59 175.45 o -5 3 3 512.21 564.04 56.41 o -4 3 3 3153.94 3253.30 97.12 o -3 3 3 124.67 25.01 26.31 o -2 3 3 2784.43 2603.38 61.96 o -1 3 3 931.91 887.00 42.42 o 0 3 3 7530.49 7752.38 117.57 o 1 3 3 91.29 -26.68 26.68 o 2 3 3 4961.26 4909.81 103.24 o 3 3 3 795.03 874.29 53.96 o 4 3 3 3130.51 3002.32 90.37 o 5 3 3 90.14 87.06 47.62 o 6 3 3 1557.04 1710.32 103.13 o 7 3 3 399.10 434.61 105.49 o 8 3 3 1872.22 1695.80 131.97 o 9 3 3 20.71 -21.86 76.32 o -9 4 3 86.64 100.80 87.25 o -8 4 3 162.12 167.45 80.58 o -7 4 3 448.69 628.63 91.07 o -6 4 3 99.44 86.79 94.35 o -5 4 3 23.55 49.78 45.95 o -4 4 3 811.48 890.93 58.40 o -3 4 3 7.84 533.59 57.59 o -2 4 3 189.81 175.48 31.92 o -1 4 3 3944.94 3961.18 84.59 o 0 4 3 353.18 431.60 39.49 o 1 4 3 231.92 745.65 60.64 o 2 4 3 478.07 479.87 45.37 o 3 4 3 14.64 -2.41 34.23 o 4 4 3 98.71 59.26 43.44 o 5 4 3 81.45 250.20 57.46 o 6 4 3 1275.88 1201.04 91.47 o 7 4 3 241.93 260.55 74.68 o 8 4 3 5.08 -17.82 78.82 o -8 5 3 2659.59 2996.16 162.26 o -7 5 3 149.35 74.61 86.01 o -6 5 3 5019.53 4654.45 265.73 o -5 5 3 824.47 782.63 85.95 o -4 5 3 6829.92 6827.28 166.37 o -3 5 3 121.00 27.91 39.33 o -2 5 3 7856.60 7581.05 195.31 o -1 5 3 1372.63 1493.21 84.83 o 0 5 3 6249.20 5980.51 170.30 o 1 5 3 121.28 -18.05 41.89 o 2 5 3 4913.35 4581.66 180.74 o 3 5 3 1047.22 1129.31 104.78 o 4 5 3 5520.20 5507.92 167.49 o 5 5 3 0.56 54.51 62.86 o 6 5 3 3304.76 3719.68 185.34 o 7 5 3 26.58 76.70 82.00 o -6 6 3 2.57 26.50 95.64 o -5 6 3 243.15 165.88 76.91 o -4 6 3 701.64 683.82 93.11 o -3 6 3 515.49 730.34 83.70 o -2 6 3 186.88 165.20 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