#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180855 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018698.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_2018698_Fobs loop_ _publ_author_name 'Edhokkar, Fadhila' 'Hadrich, Ahmed' 'Graia, Mohsen' 'Mhiri, Tahar' _publ_section_title ; Ba~1.01~Sr~0.99~P~2~O~7~: un nouveau site Ba^2+^ r\'ev\'el\'e par diffraction des rayons X ; _journal_coeditor_code BI3047 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i86 _journal_page_last i88 _journal_volume 68 _journal_year 2012 _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2bc 2a' _symmetry_space_group_name_H-M 'P m n b' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.5810 _cell_length_b 9.2020 _cell_length_c 13.5610 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7840 _cod_data_source_file bi3047Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' graia47 in P m n b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 358.19 _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+1/2, -y, -z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, y-1/2, -z-1/2' '-x-1/2, y, z' 'x-1/2, -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 2 0 0 128296.85 116968.02 821.77 o 4 0 0 111945.55 104137.47 3705.40 o 6 0 0 34823.05 35433.50 959.39 o 0 2 0 10941.55 11146.36 58.29 o 1 2 0 71315.16 72874.48 782.41 o 2 2 0 10405.15 10445.74 60.69 o 3 2 0 43026.30 41972.67 150.20 o 4 2 0 3862.15 3997.62 75.58 o 5 2 0 22601.30 23259.37 553.88 o 6 2 0 2110.99 2209.82 56.88 o 7 2 0 10965.29 11185.32 134.69 o 0 4 0 52903.43 52731.38 184.55 o 1 4 0 4930.88 4951.92 41.83 o 2 4 0 11713.68 11607.32 306.40 o 3 4 0 6095.93 6137.94 204.84 o 4 4 0 16815.90 16027.13 282.88 o 5 4 0 1491.12 1543.26 78.70 o 6 4 0 4659.41 4578.55 80.72 o 0 6 0 11013.90 10462.26 102.11 o 1 6 0 9067.04 9033.86 110.51 o 2 6 0 12565.92 12335.03 192.08 o 3 6 0 7158.38 7160.16 198.14 o 4 6 0 7225.14 7057.77 183.13 o 5 6 0 3069.47 2981.05 62.88 o 6 6 0 4812.66 4648.85 163.21 o 0 8 0 1229.65 1169.80 44.52 o 1 8 0 25457.02 24831.95 137.62 o 2 8 0 646.24 657.36 26.80 o 3 8 0 23076.85 22717.92 281.57 o 4 8 0 396.49 386.08 22.90 o 5 8 0 10212.25 10094.00 323.49 o 0 10 0 5259.59 5344.70 106.69 o 1 10 0 559.02 583.53 30.93 o 2 10 0 4554.34 4868.22 75.24 o 3 10 0 232.30 241.18 15.58 o 1 0 1 1100.79 1218.92 16.90 o 3 0 1 4789.10 4795.52 93.49 o 5 0 1 422.42 478.72 21.01 o 7 0 1 1810.58 1917.20 42.88 o 0 1 1 3838.94 3886.98 44.41 o 1 1 1 71.77 60.40 1.75 o 2 1 1 197.42 229.47 41.06 o 3 1 1 769.85 771.51 13.75 o 4 1 1 1208.22 1145.75 18.79 o 5 1 1 69.20 81.18 6.92 o 6 1 1 329.67 319.74 8.79 o 7 1 1 268.44 285.05 9.87 o 0 2 1 4004.68 4073.22 55.92 o 1 2 1 14771.85 15240.00 192.31 o 2 2 1 8892.23 8978.74 83.89 o 3 2 1 6819.60 6874.12 81.66 o 4 2 1 2330.61 2336.97 68.68 o 5 2 1 4404.91 4547.64 108.19 o 6 2 1 2051.84 1996.39 39.09 o 7 2 1 1635.77 1668.00 96.61 o 0 3 1 22550.00 22501.55 104.68 o 1 3 1 9226.48 9821.32 104.42 o 2 3 1 4856.69 4593.26 47.96 o 3 3 1 6407.95 6399.55 82.54 o 4 3 1 7376.39 7235.80 112.72 o 5 3 1 2032.42 1979.03 33.85 o 6 3 1 2211.54 2335.54 48.40 o 0 4 1 37260.00 37541.60 269.94 o 1 4 1 516.52 464.13 10.60 o 2 4 1 11670.65 11766.40 234.94 o 3 4 1 1850.35 1891.00 33.07 o 4 4 1 15218.14 14956.25 249.33 o 5 4 1 367.73 363.80 24.12 o 6 4 1 5377.12 5332.12 100.27 o 0 5 1 247.75 262.67 13.70 o 1 5 1 10389.00 10306.79 54.34 o 2 5 1 158.54 145.01 5.97 o 3 5 1 8619.59 8426.95 140.92 o 4 5 1 46.65 63.73 7.37 o 5 5 1 3115.58 2999.70 46.74 o 6 5 1 14.52 20.94 19.80 o 0 6 1 78.65 89.36 23.26 o 1 6 1 13481.71 13876.55 82.95 o 2 6 1 22.37 73.62 19.89 o 3 6 1 8369.10 8443.36 147.41 o 4 6 1 28.21 52.72 12.08 o 5 6 1 6768.00 6471.68 123.40 o 6 6 1 12.94 63.65 17.57 o 0 7 1 1823.91 1790.04 35.24 o 1 7 1 782.73 824.49 18.23 o 2 7 1 136.45 134.01 8.97 o 3 7 1 681.00 662.25 28.06 o 4 7 1 845.30 855.73 32.11 o 5 7 1 351.98 347.71 12.60 o 0 8 1 7030.79 6894.31 120.70 o 1 8 1 4607.31 4609.68 42.86 o 2 8 1 1742.07 1777.42 29.35 o 3 8 1 3230.11 3236.86 41.33 o 4 8 1 3597.10 3502.67 47.13 o 5 8 1 1990.09 1929.02 57.10 o 0 9 1 1224.16 1200.98 36.32 o 1 9 1 1251.82 1334.56 26.80 o 2 9 1 1586.48 1554.83 29.51 o 3 9 1 1258.02 1308.21 32.07 o 4 9 1 746.13 744.53 41.46 o 0 10 1 6649.06 6776.31 84.62 o 1 10 1 1088.80 1094.52 39.56 o 2 10 1 8343.10 8423.52 76.84 o 3 10 1 717.70 758.05 26.16 o 0 11 1 2301.80 2399.32 104.79 o 1 11 1 12.25 19.01 16.78 o 2 11 1 1186.83 1165.07 31.72 o 0 0 2 12063.73 12597.41 55.10 o 2 0 2 3766.37 3516.41 36.53 o 4 0 2 5080.52 5079.40 62.81 o 6 0 2 2234.87 2290.45 89.39 o 0 1 2 234.03 287.72 10.14 o 1 1 2 64.98 109.23 5.86 o 2 1 2 5680.26 5941.05 33.23 o 3 1 2 54.62 48.37 5.02 o 4 1 2 212.50 220.16 21.13 o 5 1 2 197.75 178.21 10.25 o 6 1 2 406.54 442.72 17.58 o 7 1 2 37.09 73.22 18.93 o 0 2 2 662.49 696.95 18.50 o 1 2 2 16107.39 16231.64 470.21 o 2 2 2 1087.54 1200.71 30.22 o 3 2 2 5438.00 5312.24 112.23 o 4 2 2 8.90 17.39 13.80 o 5 2 2 7981.29 8111.82 164.37 o 6 2 2 195.68 224.13 35.60 o 0 3 2 172.85 174.87 12.85 o 1 3 2 4211.54 4176.75 117.70 o 2 3 2 2405.25 2485.14 96.10 o 3 3 2 1888.67 1804.25 54.11 o 4 3 2 347.69 380.83 29.19 o 5 3 2 2342.55 2294.07 51.27 o 6 3 2 470.34 478.39 26.52 o 0 4 2 3097.09 3084.75 47.28 o 1 4 2 14252.27 14222.03 73.01 o 2 4 2 1854.50 1848.62 31.36 o 3 4 2 11041.94 10973.46 335.64 o 4 4 2 1406.80 1382.46 44.90 o 5 4 2 4666.62 4714.10 72.33 o 6 4 2 685.64 743.77 36.82 o 0 5 2 3731.47 3685.79 57.11 o 1 5 2 1606.95 1691.68 45.86 o 2 5 2 8034.07 7695.05 65.35 o 3 5 2 1140.09 1137.61 68.27 o 4 5 2 2511.01 2444.29 49.05 o 5 5 2 749.32 709.21 33.56 o 6 5 2 2040.82 2140.42 87.83 o 0 6 2 10882.76 10850.24 107.20 o 1 6 2 6144.69 6252.74 59.60 o 2 6 2 23061.18 22982.89 353.67 o 3 6 2 5145.58 5048.85 102.24 o 4 6 2 7308.61 7381.80 308.89 o 5 6 2 1811.21 1916.60 151.02 o 6 6 2 6817.48 6842.76 198.55 o 0 7 2 4169.64 4110.01 73.10 o 1 7 2 1540.93 1564.13 33.81 o 2 7 2 3675.95 3697.87 161.81 o 3 7 2 648.64 654.70 28.09 o 4 7 2 2333.94 2213.09 79.77 o 5 7 2 892.49 902.62 38.64 o 0 8 2 6351.53 6261.96 99.67 o 1 8 2 4955.56 5005.01 63.76 o 2 8 2 3623.71 3606.82 57.33 o 3 8 2 4558.61 4443.54 68.69 o 4 8 2 3524.38 3623.35 67.33 o 5 8 2 2338.21 2221.32 77.03 o 0 9 2 1034.84 1163.56 49.70 o 1 9 2 1364.95 1438.96 39.15 o 2 9 2 1568.53 1580.83 66.47 o 3 9 2 1206.76 1204.32 109.38 o 4 9 2 638.15 631.23 32.39 o 0 10 2 2416.69 2526.29 78.78 o 1 10 2 3865.30 4207.08 190.90 o 2 10 2 4762.79 4878.03 76.98 o 3 10 2 2891.88 2959.19 102.28 o 0 11 2 352.68 369.86 28.34 o 1 11 2 725.81 761.04 37.07 o 2 11 2 119.28 141.26 13.79 o 1 0 3 96940.43 106027.74 3913.98 o 3 0 3 56127.48 53054.24 2041.09 o 5 0 3 28787.47 28676.56 783.57 o 7 0 3 14199.40 14608.74 153.93 o 0 1 3 3755.39 3968.25 216.43 o 1 1 3 5487.43 5777.25 84.44 o 2 1 3 287.48 262.41 8.82 o 3 1 3 2665.88 2768.37 37.06 o 4 1 3 696.37 734.87 19.59 o 5 1 3 1090.13 1186.83 37.76 o 6 1 3 110.45 117.88 25.84 o 0 2 3 40546.76 40642.32 144.94 o 1 2 3 10476.06 10353.16 398.22 o 2 2 3 96359.06 94627.63 2732.41 o 3 2 3 5386.83 5315.68 68.41 o 4 2 3 22350.62 22596.15 397.26 o 5 2 3 4925.92 5072.12 177.30 o 6 2 3 18246.49 19022.62 255.42 o 0 3 3 527.00 522.61 20.42 o 1 3 3 1355.78 1322.36 59.27 o 2 3 3 1122.87 1153.78 30.10 o 3 3 3 817.69 842.86 25.34 o 4 3 3 459.63 486.44 24.39 o 5 3 3 780.94 818.75 82.91 o 6 3 3 421.48 466.69 25.73 o 0 4 3 18899.88 18729.53 118.55 o 1 4 3 37985.66 38079.29 429.69 o 2 4 3 11258.29 11032.80 504.65 o 3 4 3 22240.02 21906.95 494.32 o 4 4 3 8424.78 8173.35 108.75 o 5 4 3 12240.96 12026.72 115.71 o 6 4 3 4021.78 4089.70 78.77 o 0 5 3 153.97 169.60 13.74 o 1 5 3 2402.74 2450.04 35.02 o 2 5 3 670.80 696.36 31.11 o 3 5 3 1399.60 1414.64 80.58 o 4 5 3 176.44 176.26 11.02 o 5 5 3 948.80 868.59 37.38 o 6 5 3 209.52 207.47 15.85 o 0 6 3 9146.82 9244.87 100.84 o 1 6 3 19041.72 18669.44 206.78 o 2 6 3 14778.01 14561.12 237.05 o 3 6 3 10451.17 9990.43 372.82 o 4 6 3 5948.87 5884.54 77.57 o 5 6 3 9789.57 9315.45 108.53 o 0 7 3 1011.76 1095.92 40.90 o 1 7 3 636.53 656.81 24.42 o 2 7 3 745.95 741.55 33.04 o 3 7 3 486.11 521.94 26.67 o 4 7 3 640.90 625.56 31.32 o 5 7 3 189.70 199.78 14.74 o 0 8 3 11429.08 10750.30 129.92 o 1 8 3 1325.70 1390.28 35.72 o 2 8 3 9315.79 9266.05 91.02 o 3 8 3 606.23 601.33 36.98 o 4 8 3 7133.86 6725.34 134.21 o 5 8 3 661.19 663.38 35.97 o 0 9 3 369.45 343.82 27.38 o 1 9 3 99.69 140.84 33.69 o 2 9 3 324.04 330.34 31.51 o 3 9 3 137.32 168.15 12.42 o 4 9 3 190.92 238.64 14.55 o 0 10 3 225.24 245.07 21.63 o 1 10 3 3347.37 3535.86 136.80 o 2 10 3 477.69 494.48 50.12 o 3 10 3 1919.64 1973.41 54.77 o 0 11 3 971.94 958.12 58.27 o 1 11 3 4.53 13.65 44.52 o 2 11 3 1031.58 1124.76 43.68 o 0 0 4 17475.06 18185.49 94.45 o 2 0 4 4753.37 4488.20 59.47 o 4 0 4 7516.01 7238.34 160.22 o 6 0 4 2916.78 2930.65 66.34 o 0 1 4 1952.36 1943.39 61.13 o 1 1 4 18120.57 18375.59 401.50 o 2 1 4 6678.07 6495.77 97.52 o 3 1 4 7714.29 7683.21 48.19 o 4 1 4 1457.09 1417.73 25.62 o 5 1 4 6674.24 6803.70 64.38 o 6 1 4 1325.53 1326.47 32.54 o 0 2 4 5753.84 5720.89 59.95 o 1 2 4 6634.05 6490.68 205.75 o 2 2 4 10020.71 10405.10 193.17 o 3 2 4 1878.73 1796.29 35.32 o 4 2 4 3431.40 3599.30 108.25 o 5 2 4 3156.83 3112.70 60.21 o 6 2 4 2707.21 2775.76 65.81 o 0 3 4 2867.40 2833.43 45.81 o 1 3 4 7144.50 7244.33 189.13 o 2 3 4 2518.88 2403.93 43.12 o 3 3 4 3120.73 3049.97 92.60 o 4 3 4 2391.36 2383.72 47.50 o 5 3 4 3162.99 3124.11 89.20 o 6 3 4 1340.72 1474.07 86.72 o 0 4 4 285.33 245.70 19.43 o 1 4 4 9755.60 9721.57 65.80 o 2 4 4 4.86 47.68 13.49 o 3 4 4 8178.99 8197.42 151.09 o 4 4 4 203.33 204.08 20.05 o 5 4 4 3452.76 3477.77 64.93 o 6 4 4 59.12 95.92 22.66 o 0 5 4 500.42 480.83 25.21 o 1 5 4 105.14 104.86 7.48 o 2 5 4 4842.46 4724.90 65.52 o 3 5 4 22.60 63.73 54.82 o 4 5 4 767.35 917.94 108.47 o 5 5 4 34.21 18.42 21.18 o 6 5 4 1309.00 1362.10 50.74 o 0 6 4 5981.01 6020.88 84.88 o 1 6 4 36.56 53.84 14.23 o 2 6 4 12585.57 12665.92 122.19 o 3 6 4 85.07 75.27 10.53 o 4 6 4 4212.51 4115.97 66.15 o 5 6 4 19.32 52.38 22.41 o 0 7 4 689.98 653.93 35.85 o 1 7 4 1877.39 1844.85 38.32 o 2 7 4 1228.75 1184.53 32.79 o 3 7 4 943.12 880.67 32.67 o 4 7 4 392.81 405.39 21.62 o 5 7 4 862.29 846.68 39.46 o 0 8 4 6232.44 6285.05 102.60 o 1 8 4 7104.82 7206.77 98.86 o 2 8 4 4023.72 3982.16 61.65 o 3 8 4 6410.77 6441.38 83.09 o 4 8 4 3381.39 3377.66 66.65 o 0 9 4 2259.86 2226.71 68.71 o 1 9 4 13.32 39.68 12.45 o 2 9 4 4731.75 4710.64 116.11 o 3 9 4 11.51 30.77 23.33 o 4 9 4 1583.76 1673.21 116.94 o 0 10 4 649.19 628.01 46.48 o 1 10 4 7958.01 8210.51 97.27 o 2 10 4 1640.40 1741.26 50.03 o 3 10 4 6111.55 6015.35 91.64 o 0 11 4 18.37 59.99 35.06 o 1 11 4 2231.66 2355.54 111.07 o 1 0 5 13175.18 13664.92 188.21 o 3 0 5 13465.97 13500.34 91.71 o 5 0 5 2871.57 2913.71 57.95 o 0 1 5 11668.01 12201.64 178.21 o 1 1 5 838.24 797.89 23.12 o 2 1 5 1293.96 1241.21 26.48 o 3 1 5 1085.34 1101.19 20.31 o 4 1 5 3465.31 3411.91 38.86 o 5 1 5 425.02 434.83 16.71 o 6 1 5 740.82 794.41 27.39 o 0 2 5 4317.20 4255.24 58.74 o 1 2 5 663.54 690.18 22.06 o 2 2 5 4879.49 4835.34 49.18 o 3 2 5 223.50 213.94 18.05 o 4 2 5 3575.62 3574.64 80.61 o 5 2 5 200.82 214.37 13.35 o 6 2 5 2530.17 2534.73 63.02 o 0 3 5 739.34 804.55 28.16 o 1 3 5 3486.34 3490.64 46.89 o 2 3 5 278.15 357.49 38.49 o 3 3 5 2198.38 2127.57 45.05 o 4 3 5 74.22 72.65 14.59 o 5 3 5 1290.33 1248.20 50.73 o 6 3 5 65.33 20.77 28.02 o 0 4 5 20591.18 21147.29 141.21 o 1 4 5 1543.25 1552.78 29.21 o 2 4 5 6154.79 6067.06 71.91 o 3 4 5 2501.16 2815.46 331.45 o 4 4 5 9079.43 8939.62 91.52 o 5 4 5 432.31 482.65 25.11 o 6 4 5 2935.95 2885.68 68.64 o 0 5 5 4695.29 4702.97 72.31 o 1 5 5 44.53 73.29 23.85 o 2 5 5 1632.55 1603.81 56.76 o 3 5 5 67.39 79.15 10.09 o 4 5 5 2257.61 2315.11 50.53 o 5 5 5 111.83 126.00 12.52 o 6 5 5 824.05 862.12 93.22 o 0 6 5 3879.57 3924.63 71.52 o 1 6 5 10914.57 10792.71 83.93 o 2 6 5 4425.36 4444.24 57.83 o 3 6 5 7520.29 7320.45 80.04 o 4 6 5 2080.63 2097.76 50.26 o 5 6 5 5806.54 5667.13 136.73 o 0 7 5 1826.99 1861.27 54.58 o 1 7 5 842.11 826.57 28.33 o 2 7 5 1048.11 1070.07 32.78 o 3 7 5 604.85 617.65 29.44 o 4 7 5 955.66 943.26 38.40 o 5 7 5 507.73 475.28 49.83 o 0 8 5 9979.95 9801.29 131.38 o 1 8 5 3378.30 3398.30 56.43 o 2 8 5 3476.59 3515.45 113.17 o 3 8 5 2469.68 2496.63 64.78 o 4 8 5 5341.80 5263.86 185.39 o 0 9 5 764.78 762.92 44.46 o 1 9 5 2322.13 2421.87 109.55 o 2 9 5 780.23 799.55 37.26 o 3 9 5 2380.53 2433.63 103.37 o 4 9 5 433.11 435.73 24.11 o 0 10 5 2782.02 2850.51 82.71 o 1 10 5 2869.44 2977.84 120.77 o 2 10 5 3719.81 3744.38 70.84 o 3 10 5 2189.14 2179.13 58.61 o 0 11 5 2692.22 2656.64 90.51 o 1 11 5 1231.30 1233.70 110.11 o 0 0 6 89114.19 99339.77 280.60 o 2 0 6 23279.80 22575.80 336.77 o 4 0 6 30852.38 29887.74 888.25 o 6 0 6 9521.93 9574.54 161.90 o 0 1 6 14359.46 15013.85 187.02 o 1 1 6 1526.19 1556.99 19.68 o 2 1 6 5134.02 4993.35 64.12 o 3 1 6 757.00 790.51 18.05 o 4 1 6 5741.42 5643.07 75.88 o 5 1 6 678.03 715.35 23.73 o 6 1 6 1951.85 1986.18 40.31 o 0 2 6 10495.83 10642.30 101.41 o 1 2 6 52335.55 52111.09 198.72 o 2 2 6 9298.13 9332.29 70.56 o 3 2 6 34112.34 34507.49 1179.27 o 4 2 6 4794.04 4915.60 69.17 o 5 2 6 17447.73 17752.78 149.21 o 6 2 6 2588.87 2726.32 65.85 o 0 3 6 1119.84 1306.44 38.31 o 1 3 6 632.62 668.06 38.88 o 2 3 6 45.37 97.92 13.49 o 3 3 6 505.83 553.90 23.07 o 4 3 6 190.56 161.71 11.32 o 5 3 6 204.11 251.34 14.20 o 6 3 6 8.86 23.37 24.96 o 0 4 6 40109.87 40325.16 208.40 o 1 4 6 15502.23 15427.57 189.64 o 2 4 6 15537.32 15125.20 161.68 o 3 4 6 14442.94 14205.17 104.48 o 4 4 6 18861.79 19174.63 596.87 o 5 4 6 6286.48 6378.32 206.70 o 6 4 6 7382.82 7733.56 205.76 o 0 5 6 328.42 374.52 26.58 o 1 5 6 14.77 26.54 12.45 o 2 5 6 163.59 168.67 9.88 o 3 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