#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:07:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180824 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015571.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_2015571_Fobs loop_ _publ_author_name 'Lu, Shao-Fang' 'Huang, Zi-Xiang' 'Huang, Jin-Ling' _publ_section_title ; Meta-barium borate, II-BaB~2~O~4~, at 163 and 293K ; _journal_coeditor_code IZ3008 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i73 _journal_page_last i75 _journal_volume 62 _journal_year 2006 _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 12.5300 _cell_length_b 12.5300 _cell_length_c 12.6574 _exptl_crystal_F_000 1764.00 _reflns_d_resolution_high 0.7711 _cod_data_source_file iz3008BBO_163Ksup3.hkl _cod_data_source_block BBO_163K #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in R3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 482.75 _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' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' 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 -8 9 -11 13502.10 14248.76 720.73 o -7 9 -10 34344.05 36276.79 1218.49 o -9 10 -10 46689.42 49282.05 1354.48 o -11 11 -10 130637.79 136022.08 2822.20 o -10 12 -10 26762.07 26350.52 1200.74 o -6 9 -9 4279.90 4090.19 546.32 o -8 10 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8 -6 23726.77 24464.77 875.28 o -4 8 -6 51469.77 50996.93 1034.75 o -9 9 -6 55597.61 56123.25 1734.46 o -6 9 -6 74596.48 76162.80 1816.41 o -3 9 -6 82492.88 83148.98 1772.05 o -8 10 -6 1213.11 1476.23 241.99 o -5 10 -6 4301.80 3999.60 367.25 o -10 11 -6 5306.66 5365.00 389.38 o -7 11 -6 21278.37 20988.85 977.78 o -12 12 -6 650.71 741.27 237.21 o -9 12 -6 4359.21 4711.43 372.42 o -11 13 -6 2659.15 2903.94 272.84 o -8 13 -6 7291.08 7284.73 408.16 o -10 14 -6 12770.09 12760.88 590.02 o -9 15 -6 746.16 765.09 286.94 o -4 7 -5 40216.48 40340.59 871.78 o -6 8 -5 17145.97 17713.24 774.19 o -3 8 -5 5515.94 5897.49 318.92 o -8 9 -5 18517.73 19060.46 838.80 o -5 9 -5 105089.43 103431.34 2240.63 o -2 9 -5 160287.97 154363.83 3015.75 o -7 10 -5 31339.76 31368.98 1025.17 o -4 10 -5 121751.60 124071.39 2612.55 o -9 11 -5 3628.03 4173.16 542.82 o -6 11 -5 1378.37 1721.62 321.72 o -11 12 -5 6894.48 7626.04 434.84 o -8 12 -5 44249.43 43973.83 1036.32 o -10 13 -5 13922.24 14177.53 625.97 o -7 13 -5 54814.91 54709.96 1255.11 o -12 14 -5 4206.31 4733.92 350.70 o -9 14 -5 4322.25 4267.07 329.03 o -8 15 -5 33411.76 32554.09 1408.07 o -1 3 -4 3845.60 4659.39 184.68 o 0 4 -4 25457.41 27104.10 287.75 o -1 6 -4 23127.03 24857.00 1280.59 o -6 7 -4 33567.00 34605.60 1000.66 o -3 7 -4 20297.48 20126.40 728.20 o 0 7 -4 52145.36 51892.99 889.06 o -8 8 -4 187803.00 186662.02 3030.23 o -5 8 -4 142724.52 143999.80 2264.67 o -2 8 -4 40104.81 41122.02 850.30 o -7 9 -4 85263.96 85867.66 3106.81 o -4 9 -4 17504.88 18451.24 739.64 o -1 9 -4 4784.11 4311.05 358.38 o -9 10 -4 69777.78 69354.93 3114.98 o -6 10 -4 68404.20 68221.52 1680.53 o -3 10 -4 62597.92 63543.68 1514.06 o -11 11 -4 219354.02 214478.97 3200.43 o -8 11 -4 166928.34 166908.98 2611.12 o -5 11 -4 87747.03 88268.53 2064.12 o -10 12 -4 42385.80 41445.24 1361.95 o -7 12 -4 24944.86 25613.04 726.39 o -12 13 -4 37646.55 38741.87 971.75 o -9 13 -4 31489.82 32297.90 902.75 o -6 13 -4 17825.23 17338.52 873.42 o -11 14 -4 161769.97 156702.61 4431.87 o -8 14 -4 110888.70 112972.91 4219.76 o -10 15 -4 29710.21 31044.89 880.90 o -7 15 -4 16698.10 15831.93 939.02 o -3 6 -3 10195.53 10803.81 283.96 o -5 7 -3 125423.91 124217.77 1986.61 o -7 8 -3 72349.99 74767.56 1105.39 o -4 8 -3 69052.89 69080.34 1029.14 o -1 8 -3 90199.48 89840.19 1035.45 o -6 9 -3 6880.46 7037.61 245.87 o -3 9 -3 2115.90 2214.48 168.74 o -8 10 -3 44075.13 45786.39 981.01 o -5 10 -3 48219.30 47458.96 829.46 o -2 10 -3 42455.73 42862.08 1166.19 o -10 11 -3 11503.30 11529.70 549.32 o -7 11 -3 20408.72 19675.99 1476.12 o -4 11 -3 11745.50 11315.19 746.41 o -9 12 -3 6523.24 6838.40 548.31 o -6 12 -3 15498.13 16138.59 757.12 o -11 13 -3 3833.86 4001.81 358.08 o -8 13 -3 21085.11 21247.99 765.64 o -5 13 -3 18129.09 17932.94 914.27 o -13 14 -3 6180.28 6352.08 419.14 o -10 14 -3 4003.52 3797.56 315.08 o -7 14 -3 6284.68 6050.36 356.37 o -12 15 -3 5129.14 5097.02 373.45 o -9 15 -3 35121.82 35058.48 978.48 o -6 15 -3 29927.71 28300.94 1225.02 o -1 1 -2 13436.88 14595.93 458.30 o -2 3 -2 1982.55 2291.99 187.48 o -1 4 -2 35621.91 36528.16 708.00 o -5 6 -2 4007.29 4101.36 162.01 o -2 6 -2 19571.35 19899.89 484.19 o -7 7 -2 61094.63 62283.17 1326.12 o -4 7 -2 44902.93 44386.07 606.68 o -1 7 -2 48021.38 48091.63 1714.03 o -6 8 -2 60939.71 62167.82 733.12 o -3 8 -2 138748.41 135603.94 2112.45 o -8 9 -2 6078.36 6185.56 247.33 o -5 9 -2 10818.61 10559.58 370.43 o -2 9 -2 56072.21 55459.87 1336.39 o -10 10 -2 14531.25 15197.82 1023.54 o -7 10 -2 41897.25 40593.57 690.68 o -4 10 -2 45894.97 45874.33 718.23 o -1 10 -2 69433.97 69187.43 1196.72 o -9 11 -2 30549.15 30322.02 625.89 o -6 11 -2 98554.35 97837.04 1317.01 o -3 11 -2 196478.72 204536.59 11521.81 o -11 12 -2 1047.92 1021.91 262.03 o -8 12 -2 11226.45 10955.40 450.27 o -5 12 -2 20607.98 20327.61 904.88 o -13 13 -2 6940.97 7201.89 618.93 o -10 13 -2 2911.30 2907.60 331.01 o -7 13 -2 25877.46 26034.68 765.18 o -4 13 -2 46360.92 46504.23 1481.38 o -12 14 -2 1900.89 1828.87 223.98 o -9 14 -2 44108.82 43847.36 1124.95 o -6 14 -2 113953.63 114171.40 2094.30 o -11 15 -2 14383.78 14592.61 649.44 o -8 15 -2 31840.01 31997.94 894.55 o -5 15 -2 32704.05 30724.14 1248.84 o -7 16 -2 10624.60 10197.33 774.19 o -1 3 -1 19354.28 19466.68 429.70 o -3 4 -1 59320.87 60286.52 938.09 o -2 5 -1 16080.48 16318.25 568.27 o -1 6 -1 83370.57 85058.51 2667.76 o -6 7 -1 112030.13 112717.13 1520.83 o -3 7 -1 43731.69 43735.03 863.38 o -5 8 -1 7043.30 7453.10 254.41 o -2 8 -1 13418.10 14239.49 445.41 o -7 9 -1 197107.38 190551.66 3466.35 o -4 9 -1 106658.95 103979.52 1263.96 o -1 9 -1 20863.33 20405.76 618.40 o -9 10 -1 162524.06 160714.94 2020.43 o -6 10 -1 131780.28 129622.00 1308.12 o -3 10 -1 30999.37 29635.25 671.34 o -8 11 -1 3096.96 2937.48 233.89 o -5 11 -1 6270.33 6200.51 294.84 o -2 11 -1 23311.85 22178.02 749.50 o -10 12 -1 147102.67 145963.47 2000.57 o -7 12 -1 108650.95 110098.91 1879.80 o -4 12 -1 34763.42 35275.88 889.06 o -12 13 -1 141482.03 136955.70 5960.76 o -9 13 -1 134286.64 137167.42 2399.39 o -6 13 -1 81875.04 82529.65 2051.75 o -3 13 -1 15515.97 14784.32 612.97 o -11 14 -1 917.17 1114.03 178.92 o -8 14 -1 3373.86 3297.30 330.80 o -5 14 -1 2638.01 2537.60 364.09 o -2 14 -1 2384.01 1969.80 303.28 o -10 15 -1 83438.23 82121.73 1537.74 o -7 15 -1 46968.95 45371.23 1031.08 o -4 15 -1 5856.17 5391.32 512.24 o -9 16 -1 64228.61 62835.83 1758.27 o -6 16 -1 16714.29 16627.84 924.55 o -5 7 0 72271.19 74651.76 1110.55 o -2 7 0 74966.13 76520.62 1007.23 o -7 8 0 24541.46 25180.70 577.37 o -4 8 0 81432.24 84217.07 1209.50 o -1 8 0 23114.46 23826.28 971.85 o -9 9 0 68217.88 68384.34 1915.05 o -6 9 0 143390.45 142866.55 1396.42 o -3 9 0 142658.25 136471.94 1640.53 o 0 9 0 65964.74 64303.39 1728.39 o -8 10 0 342.36 569.97 155.12 o -5 10 0 215.73 284.43 115.60 o -2 10 0 207.97 378.71 203.68 o -10 11 0 8645.27 8579.94 345.84 o -7 11 0 21355.48 21135.75 762.68 o -4 11 0 20607.36 20379.93 719.81 o -1 11 0 8363.37 7792.21 442.29 o -12 12 0 1240.78 1594.26 284.73 o -9 12 0 4809.01 4772.95 293.19 o -6 12 0 9167.79 9245.73 421.43 o -3 12 0 5565.08 5293.02 340.95 o -11 13 0 2147.77 2139.30 255.54 o -8 13 0 5272.70 5043.04 334.60 o -5 13 0 5356.50 5483.98 397.70 o -2 13 0 2411.02 2320.70 299.04 o -13 14 0 2196.04 2568.58 279.81 o -10 14 0 15960.65 16123.97 703.95 o -7 14 0 24572.79 24330.66 861.84 o -4 14 0 16103.27 15426.15 655.90 o -1 14 0 2639.08 2497.44 332.23 o -12 15 0 6572.59 6553.98 431.43 o -9 15 0 2343.94 2367.85 248.42 o -6 15 0 2206.11 2422.33 260.42 o -3 15 0 6716.92 5911.50 520.64 o -8 16 0 22785.19 23590.48 789.09 o -2 3 1 18805.91 18674.30 288.70 o -1 4 1 62175.72 60497.34 1159.19 o -3 5 1 13973.53 14668.29 309.95 o -5 6 1 86007.23 87734.05 903.44 o -4 7 1 41178.04 41959.01 499.63 o -1 7 1 115733.83 115847.65 1468.75 o -6 8 1 13528.19 13220.19 362.63 o -3 8 1 7437.64 7559.82 267.03 o -8 9 1 22745.06 22401.13 689.07 o -5 9 1 108566.70 104898.98 1293.92 o -2 9 1 192003.72 188063.09 6496.58 o -7 10 1 27643.33 27774.92 507.42 o -4 10 1 136125.38 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