#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017773.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017773_Fobs loop_ _publ_author_name 'Chitra, R.' 'Choudhury, R. R.' _publ_section_title ; Single-crystal neutron diffraction investigation on crystals belonging to the langasite family: a comparative study ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 497 _journal_page_last 502 _journal_volume 66 _journal_year 2010 _space_group_IT_number 150 _symmetry_space_group_name_Hall 'P 3 2"' _symmetry_space_group_name_H-M 'P 3 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.1950 _cell_length_b 8.1950 _cell_length_c 5.1180 _exptl_crystal_F_000 148.39 _reflns_d_resolution_high 0.7144 _[local]_cod_data_source_file bp5031LGSTsup3.hkl _[local]_cod_data_source_block LGST #BEGIN Tags that were not found in dictionaries: _shelx_title ' LGST' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.71 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -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 0 1 0 65.97 68.35 6.55 o -1 2 0 241.59 255.11 13.39 o 0 2 0 9.02 13.13 1.65 o 1 2 0 363.21 382.95 14.43 o -1 3 0 363.21 419.67 15.89 o 0 3 0 296.68 344.23 12.51 o 1 3 0 1503.89 1270.83 36.16 o 2 3 0 237.48 266.86 8.38 o -2 4 0 669.04 713.75 21.84 o -1 4 0 1503.89 1497.45 42.15 o 0 4 0 81.19 96.25 4.49 o 1 4 0 2893.21 2249.60 53.24 o 2 4 0 108.65 122.04 4.76 o 3 4 0 76.18 96.29 4.61 o -2 5 0 237.48 281.10 8.97 o -1 5 0 2893.21 2711.29 62.82 o 0 5 0 148.26 160.28 6.04 o 1 5 0 1012.79 959.68 22.73 o 2 5 0 1372.27 1484.99 31.56 o 3 5 0 64.06 61.99 3.74 o 4 5 0 775.11 888.76 19.49 o -3 6 0 2770.39 2591.26 56.63 o -2 6 0 108.65 131.27 5.29 o -1 6 0 1012.79 1045.46 24.46 o 0 6 0 586.95 623.42 15.57 o 1 6 0 976.55 1011.79 22.47 o 2 6 0 1151.94 1264.46 26.34 o 3 6 0 217.57 247.79 7.71 o 4 6 0 459.88 494.68 13.10 o 5 6 0 239.43 256.48 8.76 o -3 7 0 76.18 45.39 3.60 o -1 7 0 976.55 808.14 19.46 o 0 7 0 493.28 543.54 13.32 o 1 7 0 960.86 1015.75 21.89 o 2 7 0 69.16 73.68 4.37 o 3 7 0 460.72 504.58 13.26 o 4 7 0 794.25 920.44 20.34 o -4 8 0 406.64 529.07 13.03 o -3 8 0 64.06 66.13 3.90 o -2 8 0 1151.94 1382.87 27.98 o -1 8 0 960.86 979.43 21.14 o 0 8 0 9.03 9.00 2.70 o 1 8 0 204.40 228.30 8.17 o 2 8 0 658.86 790.89 18.14 o 3 8 0 254.29 285.83 9.46 o -4 9 0 775.11 901.82 19.63 o -3 9 0 217.57 240.77 7.58 o -2 9 0 69.16 74.79 4.25 o -1 9 0 204.40 223.86 8.06 o 0 9 0 2803.26 2679.91 49.40 o 1 9 0 61.23 60.27 5.06 o -5 10 0 2081.20 2191.60 41.63 o -4 10 0 459.88 513.88 13.31 o -3 10 0 460.72 501.01 13.17 o -2 10 0 658.86 750.34 17.30 o -1 10 0 61.22 58.13 4.95 o -5 11 0 239.43 256.53 8.78 o -4 11 0 794.25 902.20 19.77 o -3 11 0 254.29 271.37 8.98 o 0 0 1 64.99 95.80 6.61 o -1 1 1 55.84 56.27 3.76 o 0 1 1 17.35 25.26 2.23 o 1 1 1 1090.03 1038.01 41.26 o -3 2 1 663.19 683.84 22.68 o 0 2 1 1344.84 1448.30 52.92 o -5 3 1 977.63 985.54 24.91 o -4 3 1 427.47 394.85 12.32 o -3 3 1 814.54 525.25 17.62 o -1 3 1 2013.12 1784.63 55.80 o 0 3 1 1306.30 1403.33 41.56 o -7 4 1 97.41 112.16 4.78 o -6 4 1 2506.52 2302.08 49.05 o -5 4 1 558.52 594.45 15.75 o -4 4 1 155.84 76.69 3.81 o -2 4 1 366.16 407.08 12.87 o -1 4 1 242.60 258.15 8.83 o 0 4 1 0.99 0.88 1.64 o -9 5 1 3.35 10.65 2.72 o -8 5 1 93.03 88.59 4.40 o -7 5 1 1302.49 1334.54 28.47 o -6 5 1 659.96 714.04 17.48 o -5 5 1 271.37 233.58 7.60 o -2 5 1 1429.63 1347.78 33.34 o -1 5 1 527.29 588.16 15.89 o 0 5 1 633.50 667.93 17.24 o -11 6 1 608.44 663.30 15.97 o -10 6 1 68.88 63.26 4.85 o -9 6 1 16.88 22.22 3.05 o -8 6 1 297.28 324.60 9.21 o -7 6 1 726.48 733.21 17.14 o -6 6 1 5.38 -0.68 2.56 o -5 6 1 659.96 472.69 13.20 o -3 6 1 59.06 72.49 3.87 o -2 6 1 165.03 192.68 6.74 o -1 6 1 1333.52 1343.54 30.03 o 0 6 1 528.80 596.71 48.54 o -11 7 1 598.96 607.19 15.24 o -10 7 1 543.10 604.87 14.72 o -9 7 1 730.31 802.44 17.70 o -8 7 1 520.71 548.64 13.43 o -7 7 1 503.97 543.20 13.64 o -6 7 1 726.48 606.69 15.08 o -3 7 1 783.51 835.94 19.52 o -2 7 1 314.48 363.91 10.13 o -1 7 1 304.63 365.46 9.90 o 0 7 1 924.08 949.43 20.81 o -10 8 1 14.62 12.60 3.93 o -9 8 1 711.48 810.52 18.54 o -8 8 1 48.65 39.08 3.43 o -7 8 1 520.71 468.19 12.14 o -4 8 1 1088.59 987.64 21.68 o -3 8 1 218.33 248.42 7.75 o -2 8 1 705.40 795.33 17.82 o -1 8 1 124.28 129.73 5.35 o 0 8 1 224.97 222.08 7.10 o -10 9 1 39.62 49.19 4.69 o -9 9 1 190.82 182.67 7.31 o -8 9 1 711.48 710.37 16.90 o -7 9 1 730.31 608.52 14.81 o -6 9 1 16.88 9.45 2.79 o -5 9 1 3.35 -2.61 2.61 o -4 9 1 78.10 94.92 4.53 o -3 9 1 251.00 256.31 7.84 o -2 9 1 1749.56 1742.84 33.45 o -1 9 1 34.28 26.28 4.24 o 0 9 1 13.28 14.84 3.95 o -9 10 1 39.62 40.54 4.51 o -8 10 1 14.62 8.37 3.71 o -7 10 1 543.10 366.08 11.22 o -5 10 1 101.34 98.34 5.91 o -4 10 1 453.57 552.28 13.93 o -3 10 1 1391.02 1470.27 29.58 o -2 10 1 745.75 777.78 17.90 o -1 10 1 87.77 76.90 5.28 o -5 11 1 304.01 305.31 9.81 o -4 11 1 54.78 55.58 4.76 o 0 0 2 0.01 8.80 1.44 o -1 1 2 812.90 827.05 27.24 o 0 1 2 332.58 362.35 13.13 o 1 1 2 28.79 36.69 2.45 o -3 2 2 941.17 945.92 26.45 o -2 2 2 649.61 659.56 20.41 o -1 2 2 28.79 39.18 2.49 o 0 2 2 449.59 511.95 16.37 o 2 2 2 483.04 504.76 14.10 o -5 3 2 245.96 253.38 7.91 o -4 3 2 163.74 186.37 6.42 o -3 3 2 1653.87 1532.05 39.73 o -1 3 2 3145.94 2629.81 67.88 o 0 3 2 1650.42 1698.80 43.63 o 3 3 2 925.98 925.84 21.51 o -7 4 2 11.91 18.39 2.62 o -6 4 2 106.79 125.93 5.15 o -5 4 2 132.79 148.49 5.43 o -4 4 2 160.58 149.41 5.58 o -3 4 2 163.74 118.71 4.87 o -2 4 2 483.04 249.29 8.58 o -1 4 2 76.74 93.98 4.16 o 0 4 2 2886.33 2735.58 61.27 o -9 5 2 756.61 770.23 17.26 o -8 5 2 149.55 164.93 6.04 o -7 5 2 355.12 345.80 9.61 o -6 5 2 489.59 493.53 12.95 o -4 5 2 132.79 76.70 3.93 o -2 5 2 33.12 29.07 2.66 o -1 5 2 7.72 9.94 2.26 o 0 5 2 283.55 289.81 8.60 o -11 6 2 657.41 685.73 16.44 o -10 6 2 390.22 415.98 11.45 o -9 6 2 807.72 818.19 18.09 o -8 6 2 125.99 135.45 5.43 o -7 6 2 45.30 54.07 3.76 o -6 6 2 0.43 -2.43 2.43 o -4 6 2 106.79 45.29 3.58 o -2 6 2 1453.25 1433.93 31.22 o -1 6 2 561.91 571.66 14.55 o 0 6 2 68.82 75.23 3.65 o -10 7 2 141.46 134.71 6.20 o -9 7 2 115.01 134.29 7.23 o -8 7 2 504.61 577.70 13.74 o -7 7 2 82.57 82.80 4.39 o -6 7 2 45.30 43.19 3.46 o -5 7 2 355.12 205.80 7.16 o -4 7 2 11.91 -0.60 2.24 o -3 7 2 582.58 645.93 15.19 o -2 7 2 718.21 688.66 16.34 o -1 7 2 222.44 194.87 6.74 o 0 7 2 708.82 719.58 16.55 o -10 8 2 13.50 15.89 3.93 o -9 8 2 1017.66 1094.02 23.08 o -8 8 2 367.09 393.16 10.44 o -7 8 2 504.61 481.43 12.17 o -6 8 2 125.99 99.76 4.76 o -5 8 2 149.55 76.49 4.54 o -4 8 2 1768.50 1741.79 34.11 o -3 8 2 8.25 8.04 2.67 o -2 8 2 455.00 502.29 12.36 o -1 8 2 184.69 201.81 6.70 o 0 8 2 431.19 437.57 11.14 o -10 9 2 333.49 325.96 9.81 o -9 9 2 1043.91 1033.77 22.23 o -8 9 2 1017.66 943.91 20.71 o -7 9 2 115.01 85.98 5.38 o -4 9 2 2471.08 2404.07 44.36 o -3 9 2 562.32 603.62 14.25 o -2 9 2 368.32 360.82 10.51 o -1 9 2 128.04 146.69 6.34 o 0 9 2 513.69 589.27 14.65 o -9 10 2 333.49 296.46 9.36 o -8 10 2 13.50 14.09 3.59 o -5 10 2 491.09 492.56 13.26 o -4 10 2 340.52 331.18 10.12 o -3 10 2 147.72 147.86 6.46 o -2 10 2 18.24 13.13 3.79 o -1 10 2 777.76 752.25 17.36 o -5 11 2 24.01 15.36 3.90 o 0 0 3 124.75 150.74 5.72 o -1 1 3 4.09 3.02 1.45 o 0 1 3 217.73 253.42 8.40 o 1 1 3 513.56 529.30 14.61 o -3 2 3 3711.88 3300.93 72.21 o -2 2 3 1881.22 1761.94 41.78 o -1 2 3 513.56 554.47 15.08 o 0 2 3 1583.64 1562.83 37.61 o 2 2 3 603.99 657.03 16.42 o -5 3 3 1482.61 1472.71 31.82 o -4 3 3 1049.54 1106.62 25.50 o -3 3 3 194.60 194.25 6.48 o -2 3 3 3711.88 3295.99 71.82 o -1 3 3 81.37 96.24 4.32 o 0 3 3 1618.26 1690.83 38.34 o 3 3 3 873.30 871.86 19.62 o -7 4 3 713.11 742.47 17.05 o -6 4 3 62.31 63.02 3.72 o -5 4 3 241.38 252.02 8.04 o -4 4 3 229.64 241.57 7.60 o -3 4 3 1049.54 1039.16 24.26 o -2 4 3 603.99 644.88 16.16 o -1 4 3 718.92 743.36 18.19 o 0 4 3 227.85 284.82 8.68 o 4 4 3 1834.09 1630.96 32.11 o -9 5 3 179.97 188.78 7.31 o -8 5 3 292.57 282.18 8.48 o -7 5 3 612.05 641.88 15.30 o -6 5 3 613.40 554.07 13.75 o -5 5 3 27.28 21.25 2.99 o -4 5 3 241.38 200.09 7.06 o -3 5 3 1482.61 1228.26 27.81 o -2 5 3 914.85 835.38 20.02 o -1 5 3 382.08 410.80 11.17 o 0 5 3 605.56 724.79 17.07 o -10 6 3 590.68 696.18 15.51 o -9 6 3 126.89 132.30 6.11 o -8 6 3 900.67 922.61 19.97 o -7 6 3 877.19 889.20 19.59 o -6 6 3 48.88 53.58 3.44 o -5 6 3 613.40 612.68 14.64 o -4 6 3 62.31 39.01 3.10 o -2 6 3 1922.66 1951.30 38.62 o -1 6 3 71.69 80.30 6.59 o 0 6 3 155.74 163.52 5.81 o -10 7 3 1076.87 1189.83 24.54 o -9 7 3 1320.77 1349.94 27.37 o -8 7 3 445.55 439.30 11.82 o -7 7 3 2879.90 2694.74 35.05 o -6 7 3 877.18 756.53 16.72 o -5 7 3 612.05 480.65 12.38 o -3 7 3 248.62 235.36 7.29 o -2 7 3 477.95 487.38 12.16 o -1 7 3 1488.81 1610.69 31.48 o 0 7 3 1271.52 1353.15 26.81 o -9 8 3 148.54 157.77 6.66 o -8 8 3 364.78 333.11 10.02 o -7 8 3 445.55 356.65 10.71 o -6 8 3 900.67 787.15 12.79 o -3 8 3 739.85 731.11 16.51 o -2 8 3 8.36 5.32 2.87 o -1 8 3 1395.57 1450.21 29.27 o 0 8 3 59.15 54.33 4.69 o -9 9 3 85.14 87.78 5.08 o -8 9 3 148.54 135.63 6.36 o -7 9 3 1320.77 995.26 22.57 o -6 9 3 126.89 72.51 5.15 o -5 9 3 179.97 100.45 5.94 o -4 9 3 61.36 52.53 4.65 o -3 9 3 229.84 225.70 8.22 o -2 9 3 1370.70 1374.99 27.97 o -1 9 3 703.35 714.82 16.69 o 0 9 3 421.27 524.75 13.35 o -7 10 3 1076.87 723.93 17.90 o -6 10 3 590.68 371.03 11.33 o -5 10 3 138.20 140.09 6.28 o -4 10 3 551.75 554.39 14.07 o -3 10 3 276.79 267.78 8.92 o 0 0 4 7869.94 6462.32 126.94 o -1 1 4 1405.13 1311.20 29.52 o 0 1 4 19.24 18.56 2.83 o 1 1 4 50.13 54.84 3.34 o -3 2 4 1404.41 1382.63 29.86 o -2 2 4 321.32 327.28 9.28 o -1 2 4 50.13 55.31 3.29 o 0 2 4 25.61 32.60 2.90 o 2 2 4 134.88 153.69 5.78 o -5 3 4 231.83 253.65 7.54 o -4 3 4 1090.18 1202.07 25.66 o -3 3 4 164.69 182.78 6.25 o -2 3 4 1404.41 1439.83 30.77 o -1 3 4 194.32 206.29 6.95 o 0 3 4 124.62 149.95 5.47 o 3 3 4 1027.97 1153.91 23.58 o -7 4 4 304.34 279.50 8.31 o -6 4 4 437.29 485.71 12.00 o -4 4 4 1121.94 1120.34 24.05 o -3 4 4 1090.18 1256.10 26.34 o -2 4 4 134.88 142.41 5.55 o -1 4 4 427.20 499.01 12.55 o 4 4 4 242.31 274.47 8.64 o -9 5 4 546.82 579.08 14.30 o -8 5 4 124.83 125.49 6.05 o -7 5 4 1189.50 1263.21 25.30 o -6 5 4 77.78 78.56 4.01 o -5 5 4 37.84 37.02 3.10 o -4 5 4 509.67 469.60 11.87 o -3 5 4 231.83 247.75 7.46 o -2 5 4 402.67 454.78 11.48 o -1 5 4 884.01 882.58 19.53 o 0 5 4 3270.10 3560.67 63.98 o -9 6 4 333.29 362.30 10.27 o -8 6 4 1773.42 1792.20 34.47 o -7 6 4 723.94 721.83 17.01 o -6 6 4 168.60 160.93 5.77 o -5 6 4 77.78 72.51 3.82 o -4 6 4 437.29 434.83 11.01 o -3 6 4 1027.97 1032.93 21.90 o -2 6 4 34.20 41.26 3.68 o -1 6 4 253.21 261.43 8.06 o 0 6 4 41.13 46.16 3.82 o -9 7 4 317.23 331.68 9.86 o -8 7 4 235.83 230.60 8.15 o -7 7 4 207.25 202.37 7.32 o -6 7 4 723.94 704.68 16.41 o -5 7 4 1189.50 1168.03 23.68 o -4 7 4 304.34 234.06 7.40 o -3 7 4 353.95 358.49 10.57 o -2 7 4 828.66 879.34 19.10 o -1 7 4 692.79 726.29 17.16 o 0 7 4 451.21 550.08 13.77 o -8 8 4 597.15 569.90 14.27 o -7 8 4 235.83 238.14 8.02 o -6 8 4 1773.42 1558.52 31.00 o -5 8 4 124.83 99.58 5.51 o -4 8 4 242.31 211.91 7.89 o -3 8 4 41.76 32.33 4.06 o -2 8 4 499.02 517.90 13.47 o -1 8 4 406.54 456.93 12.11 o 0 8 4 2.27 -2.02 3.47 o -7 9 4 317.23 248.82 8.53 o -6 9 4 333.29 255.63 8.54 o -5 9 4 546.82 413.04 11.71 o -4 9 4 476.03 503.29 12.87 o -3 9 4 859.81 975.44 20.92 o -2 9 4 135.54 121.09 6.12 o 0 0 5 0.35 3.52 2.19 o -1 1 5 98.05 112.10 4.53 o 0 1 5 0.35 4.82 2.23 o 1 1 5 1280.65 1260.29 26.09 o -3 2 5 13.69 14.18 2.62 o -2 2 5 6.86 9.20 2.40 o -1 2 5 1280.65 1423.29 28.60 o 0 2 5 2523.24 2773.31 51.17 o 2 2 5 1225.51 1306.68 26.25 o -5 3 5 1636.02 1726.71 32.99 o -4 3 5 1000.98 1054.10 21.96 o -3 3 5 17.74 23.60 2.77 o -2 3 5 13.69 15.56 2.58 o -1 3 5 108.45 110.42 4.80 o 0 3 5 847.62 867.92 19.02 o 3 3 5 645.13 687.01 16.65 o -7 4 5 710.96 781.04 17.82 o -6 4 5 825.25 885.95 19.61 o -5 4 5 711.22 727.62 16.26 o -4 4 5 187.59 170.24 6.07 o -3 4 5 1000.98 1083.53 22.36 o -2 4 5 1225.51 1294.81 25.91 o -1 4 5 723.73 782.93 17.44 o 0 4 5 134.54 131.91 5.21 o 4 4 5 459.43 457.51 12.29 o -8 5 5 762.66 857.42 18.73 o -7 5 5 1117.77 1207.29 24.66 o -6 5 5 514.61 566.45 14.24 o -5 5 5 366.69 352.49 10.42 o -4 5 5 711.22 746.12 16.57 o -3 5 5 1636.02 1780.82 33.74 o -2 5 5 216.36 230.66 7.55 o -1 5 5 209.16 207.28 7.05 o 0 5 5 163.53 187.43 7.33 o -7 6 5 6.35 6.32 3.39 o -6 6 5 6.60 -1.01 3.53 o -5 6 5 514.61 546.10 13.89 o -4 6 5 825.25 867.97 19.28 o -3 6 5 645.13 676.71 16.15 o -2 6 5 265.12 273.93 8.98 o -1 6 5 1196.56 1356.29 27.01 o 0 6 5 454.85 458.17 12.33 o -7 7 5 583.71 571.89 14.08 o -6 7 5 6.35 4.82 3.55 o -5 7 5 1117.77 1144.41 23.86 o -4 7 5 710.96 717.77 16.82 o -3 7 5 387.25 381.94 10.87 o -2 7 5 938.50 993.46 15.14 o -1 7 5 246.34 244.73 8.50 o 0 7 5 4.99 -0.51 3.63 o -5 8 5 762.66 738.80 17.29 o -4 8 5 459.43 411.16 11.46 o -3 8 5 161.06 153.08 6.39 o 0 0 6 2546.50 2312.44 43.04 o -1 1 6 1457.84 1488.02 29.14 o 0 1 6 110.73 112.57 5.07 o 1 1 6 87.49 75.00 3.98 o -3 2 6 366.72 338.81 10.17 o -2 2 6 276.96 251.47 8.77 o -1 2 6 87.49 74.00 4.30 o 0 2 6 204.49 182.81 7.28 o 2 2 6 1029.33 1053.40 22.42 o -5 3 6 161.87 182.61 7.04 o -4 3 6 103.34 105.31 5.70 o -3 3 6 605.36 642.25 15.29 o -2 3 6 366.72 340.44 10.43 o -1 3 6 1635.59 1668.58 32.52 o 0 3 6 1227.64 1257.81 26.15 o 3 3 6 1713.48 1831.97 34.87 o -6 4 6 26.68 28.08 4.16 o -5 4 6 811.87 881.27 19.53 o -4 4 6 3.94 -1.45 3.76 o -3 4 6 103.34 102.27 5.67 o -2 4 6 1029.33 1022.95 22.14 o -1 4 6 377.27 361.42 10.58 o 0 4 6 1997.29 2079.90 39.32 o -5 5 6 2652.08 2906.03 51.44 o -4 5 6 811.87 905.96 19.74 o -3 5 6 161.87 162.14 6.83 o -2 5 6 144.96 138.41 6.59 o -1 5 6 518.75 555.74 14.17 o 0 5 6 63.49 54.61 5.10 o -4 6 6 26.68 27.18 4.16 o -3 6 6 1713.48 1775.40 34.35 o -2 6 6 1206.97 1421.87 28.29 o 0 0 7 7.49 7.48 3.68 o -1 1 7 6.68 0.66 3.55 o 0 1 7 680.67 604.43 15.02 o 1 1 7 327.81 279.70 9.33 o -2 2 7 1618.15 1613.13 31.40 o -1 2 7 327.81 284.75 9.27 o 0 2 7 430.15 414.77 11.43 o