#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/25/2012503.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_2012503_Fobs loop_ _publ_author_name 'Teng, Bing' 'Yu, Wen Tao' 'Wang, Ji Yang' 'Cheng, Xiu Feng' 'Dong, Sheng Ming' 'Liu, Yao Gang' _publ_section_title ; Bismuth octaborate, Bi~2~B~8~O~15~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i25 _journal_page_last i26 _journal_volume 58 _journal_year 2002 _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 105.441 _cell_angle_gamma 90.000 _cell_length_a 4.3142 _cell_length_b 22.1414 _cell_length_c 6.4675 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.6196 _[local]_cod_data_source_file iz1016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0109 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.13 _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 -35 0 689.68 870.45 40.70 o 0 -34 0 598.21 580.32 52.99 o 1 -34 0 684.96 882.41 127.03 o 2 -34 0 297.65 262.88 50.91 o 1 -33 0 49.76 53.57 31.95 o 2 -33 0 1881.45 2561.29 99.75 o 0 -32 0 1085.47 1000.10 61.30 o 1 -32 0 1026.65 1184.51 44.91 o 2 -32 0 345.08 364.71 52.99 o 1 -31 0 1515.69 1452.19 48.82 o 2 -31 0 1223.76 1623.54 70.14 o 3 -31 0 679.10 998.02 61.82 o 0 -30 0 5623.32 5376.63 215.61 o 1 -30 0 141.67 118.08 31.04 o 2 -30 0 268.95 193.27 47.28 o 3 -30 0 432.34 510.18 54.55 o 1 -29 0 2727.69 2622.66 232.49 o 2 -29 0 84.89 60.27 43.64 o 3 -29 0 591.39 722.67 58.19 o 0 -28 0 5961.38 5278.96 218.20 o 1 -28 0 681.93 623.08 115.08 o 2 -28 0 438.63 507.06 51.43 o 3 -28 0 788.50 972.04 61.30 o 4 -28 0 943.42 1266.10 68.06 o 1 -27 0 1135.93 1013.82 76.11 o 2 -27 0 2911.77 3163.95 102.35 o 3 -27 0 981.27 1212.59 65.98 o 4 -27 0 560.60 876.45 60.79 o 0 -26 0 177.46 182.88 43.64 o 1 -26 0 2736.96 2324.85 59.96 o 2 -26 0 1021.28 1111.80 64.94 o 3 -26 0 2735.79 3537.49 136.12 o 4 -26 0 460.29 572.00 56.11 o 1 -25 0 778.27 644.42 59.49 o 2 -25 0 6041.84 6376.21 217.68 o 3 -25 0 1814.14 2067.22 78.45 o 4 -25 0 659.01 756.96 59.23 o 0 -24 0 6966.70 6326.85 250.93 o 1 -24 0 1993.49 1703.83 143.39 o 2 -24 0 902.71 879.05 60.79 o 3 -24 0 2233.20 2619.48 82.61 o 4 -24 0 1349.57 1751.34 72.73 o 1 -23 0 5351.25 4296.75 443.42 o 2 -23 0 1226.90 1191.80 63.38 o 3 -23 0 1475.20 1653.15 71.70 o 4 -23 0 2138.68 2806.51 84.68 o 5 -23 0 808.98 983.47 60.79 o 0 -22 0 18073.34 12889.57 590.19 o 1 -22 0 316.56 193.72 33.12 o 2 -22 0 776.41 752.80 55.59 o 3 -22 0 905.00 1018.80 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2230.40 139.49 o 2 -16 0 2208.22 2097.87 78.97 o 3 -16 0 2739.33 2754.56 96.11 o 4 -16 0 3807.23 3780.63 130.40 o 5 -16 0 3600.72 3959.87 160.02 o 6 -16 0 706.24 834.37 60.27 o 1 -15 0 16161.99 12484.67 1497.29 o 2 -15 0 854.46 868.66 61.82 o 3 -15 0 2848.28 2890.15 98.19 o 4 -15 0 5348.87 5764.72 201.06 o 5 -15 0 2011.25 2157.09 75.85 o 6 -15 0 1727.87 1732.12 88.84 o 0 -14 0 48622.68 36910.11 905.54 o 1 -14 0 2306.11 1757.99 138.20 o 2 -14 0 2491.00 2425.69 81.05 o 3 -14 0 2420.64 2141.51 91.44 o 4 -14 0 5157.86 5168.30 199.50 o 5 -14 0 5206.62 4910.09 195.34 o 6 -14 0 462.61 530.44 56.11 o 1 -13 0 7780.55 5955.93 732.54 o 2 -13 0 12955.51 12148.72 373.02 o 3 -13 0 4721.06 4260.68 159.50 o 4 -13 0 4348.61 3994.16 129.36 o 5 -13 0 1278.73 1459.36 67.02 o 6 -13 0 1298.24 1403.77 69.10 o 0 -12 0 8232.81 6410.50 249.89 o 1 -12 0 13547.12 10304.77 1189.47 o 2 -12 0 5211.62 4573.95 155.86 o 3 -12 0 11709.50 10538.17 349.13 o 4 -12 0 2572.34 2603.89 111.18 o 5 -12 0 968.12 901.39 58.71 o 6 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315.88 o 5 -7 0 3078.91 3347.86 123.13 o 6 -7 0 2497.29 2130.08 71.70 o 0 -6 0 95661.05 61255.35 1000.10 o 1 -6 0 7993.84 7249.69 870.99 o 2 -6 0 4790.51 5407.28 182.36 o 3 -6 0 7782.87 8003.38 272.23 o 4 -6 0 6952.42 7649.06 267.56 o 5 -6 0 5818.08 5489.89 234.83 o 1 -5 0 3670.92 3360.14 381.08 o 2 -5 0 35919.25 35982.22 863.46 o 3 -5 0 7205.29 8267.82 291.98 o 4 -5 0 4899.20 5525.74 214.57 o 5 -5 0 1042.28 1101.93 61.30 o 6 -5 0 1225.80 1307.14 67.02 o 0 -4 0 562.66 577.20 45.20 o 1 -4 0 25440.71 20741.36 2539.99 o 2 -4 0 10083.10 13727.06 556.94 o 3 -4 0 17929.68 23529.57 709.68 o 4 -4 0 2960.81 3301.62 98.71 o 5 -4 0 285.78 296.13 46.76 o 6 -4 0 4005.78 3927.66 135.60 o 1 -3 0 825.57 1097.32 165.73 o 2 -3 0 47033.38 63243.59 1109.72 o 3 -3 0 8556.26 11354.88 508.10 o 4 -3 0 3019.41 3249.67 120.01 o 5 -3 0 483.15 426.02 48.84 o 6 -3 0 686.44 709.16 56.11 o 1 -2 0 8319.44 8029.21 2615.32 o 2 -2 0 6896.53 12506.16 528.88 o 3 -2 0 11229.86 12183.53 582.39 o 4 -2 0 5736.27 5268.57 207.29 o 5 -2 0 4297.59 3723.48 139.75 o 6 -2 0 2399.46 2091.63 87.80 o 1 -1 0 50540.07 66355.02 32894.64 o 2 -1 0 8017.10 8888.66 300.81 o 3 -1 0 8208.39 7833.49 274.31 o 4 -1 0 11684.68 10235.81 495.11 o 5 -1 0 3355.96 2882.36 105.46 o 6 -1 0 2690.88 2445.43 78.97 o 1 0 0 13427.75 11702.91 563.43 o 2 0 0 5026.18 5218.69 194.82 o 3 0 0 2746.81 2386.73 89.36 o 4 0 0 13921.62 10577.66 349.64 o 5 0 0 11087.10 8701.11 300.81 o 6 0 0 425.63 442.12 49.36 o 1 1 0 50257.38 61668.86 26807.30 o 2 1 0 7147.02 6900.94 241.58 o 3 1 0 7450.94 6333.09 254.05 o 4 1 0 11654.55 9400.40 298.21 o 5 1 0 3499.78 2784.17 101.31 o 6 1 0 2672.72 2366.47 80.01 o -1 -35 1 779.56 831.62 61.82 o 0 -35 1 536.51 601.41 44.68 o 1 -35 1 7.18 -33.63 104.43 o -2 -34 1 978.18 1300.91 68.58 o -1 -34 1 294.15 225.31 55.07 o 0 -34 1 611.60 627.47 47.02 o 1 -34 1 409.85 431.61 70.66 o -2 -33 1 588.85 870.22 60.79 o -1 -33 1 2196.31 2191.43 194.04 o 0 -33 1 52.56 -5.98 84.94 o 1 -33 1 2.82 -21.96 27.37 o 2 -33 1 46.24 -44.16 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