#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180849 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018013.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_2018013_Fobs loop_ _publ_author_name 'Jerbi, Hasna' 'Hidouri, Mourad' 'Rzeigui, Mohamed' 'Ben Amara, Mongi' _publ_section_title ; Structure and ^31^P NMR spectroscopy of a new phosphate, Na~8~Ca~1.5~Mg~12.5~(PO~4~)~12~ ; _journal_coeditor_code KU3038 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i17 _journal_page_last i20 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.870 _cell_angle_gamma 90.000 _cell_length_a 10.1850 _cell_length_b 14.8600 _cell_length_c 25.6100 _exptl_crystal_F_000 3328.00 _reflns_d_resolution_high 0.7110 _cod_data_source_file ku3038Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jerbca in P 1 21/n 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 815.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -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 206431.45 181422.36 416.24 o 4 0 0 468108.81 418397.84 908.34 o 6 0 0 26357.41 30871.83 301.36 o 8 0 0 147118.36 149344.00 785.07 o 10 0 0 557.98 780.59 81.03 o 12 0 0 2026.08 2130.51 145.99 o 14 0 0 23096.14 24704.91 425.11 o 1 1 0 61.39 143.59 10.09 o 2 1 0 992.38 1172.77 23.62 o 3 1 0 942.58 754.90 25.36 o 4 1 0 688.58 879.05 29.07 o 5 1 0 2608.41 2542.51 43.98 o 6 1 0 16984.06 17510.71 226.42 o 7 1 0 481.19 393.63 85.67 o 8 1 0 392.98 411.49 41.77 o 9 1 0 1429.19 1461.59 56.42 o 10 1 0 755.72 929.48 71.75 o 11 1 0 16.72 0.00 136.69 o 12 1 0 3254.00 3618.50 122.50 o 13 1 0 986.01 957.33 95.99 o 14 1 0 1153.90 1243.60 109.30 o 0 2 0 23870.94 27467.27 139.75 o 1 2 0 51.38 679.75 51.65 o 2 2 0 65462.27 71453.44 287.26 o 3 2 0 17003.10 16172.21 157.31 o 4 2 0 495.78 1587.25 48.87 o 5 2 0 8286.62 8473.93 104.08 o 6 2 0 5205.90 5848.75 99.67 o 7 2 0 7289.92 7719.78 122.60 o 8 2 0 108520.45 105709.51 663.70 o 9 2 0 1127.50 1313.24 75.47 o 10 2 0 127.57 22.88 96.49 o 11 2 0 1168.10 1121.46 112.58 o 12 2 0 1643.44 1678.24 135.47 o 13 2 0 56.33 0.00 163.90 o 14 2 0 5160.03 5107.27 225.85 o 1 3 0 167.23 329.41 21.42 o 2 3 0 12.05 66.80 31.54 o 3 3 0 3321.34 2697.96 54.48 o 4 3 0 50.61 79.79 31.54 o 5 3 0 1849.13 1571.54 55.68 o 6 3 0 13414.56 13469.27 152.49 o 7 3 0 71.77 107.62 45.15 o 8 3 0 90.29 157.72 54.43 o 9 3 0 838.68 859.79 72.37 o 10 3 0 3411.16 3525.48 124.98 o 11 3 0 346.97 69.27 131.13 o 12 3 0 941.38 1297.72 128.66 o 13 3 0 193.64 0.00 155.24 o 14 3 0 3202.46 3192.91 191.17 o 0 4 0 91571.54 101220.11 375.40 o 1 4 0 1184.42 1021.55 74.56 o 2 4 0 640692.44 629255.88 1090.12 o 3 4 0 1204.84 919.99 41.45 o 4 4 0 82477.72 89713.98 458.20 o 5 4 0 1717.46 1653.76 60.63 o 6 4 0 174947.84 161585.52 751.31 o 7 4 0 3131.82 3494.81 92.82 o 8 4 0 36123.68 35189.43 341.74 o 9 4 0 477.36 526.37 68.04 o 10 4 0 3532.20 3534.17 120.03 o 11 4 0 327.79 224.52 102.06 o 12 4 0 424.68 628.42 107.62 o 13 4 0 1671.85 1996.79 154.65 o 14 4 0 13185.25 13956.79 330.64 o 1 5 0 550.21 665.00 27.77 o 2 5 0 0.10 14.84 46.39 o 3 5 0 7774.39 7089.42 89.22 o 4 5 0 714.57 754.05 48.25 o 5 5 0 163.69 145.97 40.82 o 6 5 0 14670.77 13811.72 164.89 o 7 5 0 146.38 75.46 81.02 o 8 5 0 354.99 395.24 61.85 o 9 5 0 1497.25 1416.59 85.37 o 10 5 0 6980.94 6518.14 157.83 o 11 5 0 222.29 724.89 92.78 o 12 5 0 1.09 0.00 139.78 o 13 5 0 1255.81 1333.00 152.78 o 0 6 0 99268.67 103197.43 465.88 o 1 6 0 9638.49 10417.16 340.05 o 2 6 0 18499.84 19155.38 183.22 o 3 6 0 35.59 92.16 37.11 o 4 6 0 50019.82 47158.77 370.12 o 5 6 0 344.01 441.63 46.39 o 6 6 0 5165.41 5408.50 113.89 o 7 6 0 223.73 188.03 58.14 o 8 6 0 263.38 378.53 60.61 o 9 6 0 2625.28 2384.37 103.94 o 10 6 0 300.34 230.09 84.74 o 11 6 0 90.51 289.46 97.10 o 12 6 0 92.93 0.00 139.16 o 13 6 0 1205.01 804.75 149.69 o 1 7 0 412.04 651.02 86.29 o 2 7 0 1476.87 1306.03 56.92 o 3 7 0 6450.85 6116.19 95.98 o 4 7 0 1227.26 1128.99 56.91 o 5 7 0 302.70 322.25 50.72 o 6 7 0 13972.46 13614.12 175.99 o 7 7 0 217.06 129.27 56.90 o 8 7 0 1005.83 868.47 76.08 o 9 7 0 745.59 666.17 76.70 o 10 7 0 3666.83 3584.27 140.45 o 11 7 0 0.06 39.58 134.21 o 12 7 0 34.27 73.60 147.82 o 13 7 0 301.90 517.08 131.74 o 0 8 0 336148.09 366342.41 1046.75 o 1 8 0 10150.81 10687.50 241.98 o 2 8 0 4121.93 4947.92 94.08 o 3 8 0 12648.43 11984.74 139.46 o 4 8 0 300.45 207.82 50.10 o 5 8 0 5407.53 4713.50 107.70 o 6 8 0 28830.03 24791.69 243.37 o 7 8 0 9.65 8.66 81.02 o 8 8 0 21.66 9.90 89.68 o 9 8 0 92.15 68.65 97.72 o 10 8 0 218.51 201.63 83.50 o 11 8 0 733.80 784.31 120.00 o 12 8 0 10.31 0.00 142.87 o 13 8 0 396.00 227.61 136.69 o 1 9 0 1930.20 2204.27 52.49 o 2 9 0 164.60 348.22 53.81 o 3 9 0 4524.40 4567.07 97.79 o 4 9 0 2899.72 2656.32 89.10 o 5 9 0 1321.14 1304.02 76.09 o 6 9 0 391.76 359.98 69.27 o 7 9 0 2379.97 2276.08 93.42 o 8 9 0 545.11 397.10 69.28 o 9 9 0 209.42 320.39 79.79 o 10 9 0 59.05 154.62 76.08 o 11 9 0 1692.68 1515.55 133.62 o 12 9 0 324.47 318.53 115.66 o 0 10 0 162904.61 167424.91 789.21 o 1 10 0 3518.84 3765.71 67.60 o 2 10 0 2403.55 2326.37 82.29 o 3 10 0 1131.11 1241.52 66.19 o 4 10 0 30881.15 29341.85 279.48 o 5 10 0 5538.64 4931.02 120.07 o 6 10 0 324.43 379.15 66.80 o 7 10 0 482.19 565.95 69.89 o 8 10 0 1550.82 1466.07 90.32 o 9 10 0 2747.81 2529.72 123.11 o 10 10 0 1494.07 1462.33 116.91 o 11 10 0 181.57 80.41 158.96 o 12 10 0 265.34 10.51 170.09 o 1 11 0 3200.16 3254.38 122.21 o 2 11 0 1431.89 1487.77 79.80 o 3 11 0 626.95 624.73 66.18 o 4 11 0 3398.71 3306.66 107.05 o 5 11 0 2824.21 2675.90 99.61 o 6 11 0 233.48 216.48 69.89 o 7 11 0 936.25 982.89 79.79 o 8 11 0 185.46 156.48 71.13 o 9 11 0 2639.49 2307.57 134.87 o 10 11 0 3940.21 4343.40 168.29 o 11 11 0 361.65 617.90 122.47 o 12 11 0 3756.66 3920.02 202.31 o 0 12 0 14206.34 14405.46 185.89 o 1 12 0 54.65 89.63 55.66 o 2 12 0 3832.99 4045.08 113.86 o 3 12 0 3713.17 3969.47 110.76 o 4 12 0 1362.71 1350.39 87.22 o 5 12 0 1603.88 1459.30 89.08 o 6 12 0 1171.18 767.65 82.89 o 7 12 0 3259.45 3243.86 129.93 o 8 12 0 441.06 422.45 87.21 o 9 12 0 174.87 184.31 94.63 o 10 12 0 12.24 127.41 98.34 o 11 12 0 2830.86 2974.44 184.97 o 1 13 0 881.72 1003.79 56.19 o 2 13 0 1383.79 1381.95 92.17 o 3 13 0 3567.21 3431.59 110.14 o 4 13 0 13405.99 13565.40 206.27 o 5 13 0 124.71 54.43 71.75 o 6 13 0 9265.52 7766.46 190.06 o 7 13 0 2258.96 2507.94 118.16 o 8 13 0 8091.17 8372.17 203.64 o 9 13 0 4961.39 4506.53 170.16 o 10 13 0 7014.06 6791.51 215.37 o 11 13 0 283.57 160.81 182.46 o 0 14 0 512.35 402.05 71.75 o 1 14 0 11310.21 11642.22 184.86 o 2 14 0 23258.13 24211.27 265.40 o 3 14 0 2460.76 2314.41 104.55 o 4 14 0 8659.59 8890.39 178.29 o 5 14 0 4265.88 3979.29 144.17 o 6 14 0 8452.18 7131.65 191.89 o 7 14 0 1597.76 1638.02 114.44 o 8 14 0 1535.18 1837.19 129.28 o 9 14 0 1091.88 1076.90 126.19 o 10 14 0 289.15 234.42 113.81 o 1 15 0 18654.01 19627.44 674.57 o 2 15 0 702.78 899.98 87.83 o 3 15 0 14806.54 14939.14 242.20 o 4 15 0 23.62 55.66 111.33 o 5 15 0 4959.11 5533.28 172.03 o 6 15 0 171.00 214.00 92.78 o 7 15 0 1366.81 1143.74 113.20 o 8 15 0 44.51 53.81 91.54 o 9 15 0 704.53 635.85 129.89 o 0 16 0 33142.34 35424.35 369.24 o 1 16 0 43.18 0.00 75.72 o 2 16 0 1723.52 1516.19 111.97 o 3 16 0 1311.36 1097.35 98.97 o 4 16 0 5365.97 5426.40 170.17 o 5 16 0 55.89 95.87 109.47 o 6 16 0 20.71 186.79 83.50 o 7 16 0 1446.52 1361.48 116.29 o 8 16 0 1612.78 1336.14 128.05 o 9 16 0 492.39 577.70 113.19 o 1 17 0 9568.90 9478.03 206.15 o 2 17 0 648.60 687.19 97.11 o 3 17 0 284.73 271.53 93.40 o 4 17 0 20.89 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998.32 113.19 o 5 8 28 499.15 799.13 104.53 o 6 8 28 30.32 0.00 127.41 o -6 9 28 18876.45 18447.46 363.01 o -5 9 28 1466.83 1294.05 143.51 o -4 9 28 12035.28 11223.26 269.95 o -3 9 28 13.56 7.42 137.31 o -2 9 28 9147.10 9213.85 235.84 o -1 9 28 4.54 99.20 74.93 o 0 9 28 12442.08 13255.04 894.73 o 1 9 28 36.37 26.27 69.89 o 2 9 28 14961.97 15903.56 283.65 o 3 9 28 835.57 742.25 95.26 o 4 9 28 5060.78 4953.85 186.87 o 5 9 28 779.23 854.82 111.34 o 6 9 28 392.16 523.26 115.04 o -6 10 28 2831.59 2760.37 188.07 o -5 10 28 1839.43 1655.35 149.70 o -4 10 28 1678.38 1714.72 146.60 o -3 10 28 2455.63 2278.41 149.71 o -2 10 28 1810.30 1954.76 142.90 o -1 10 28 3689.94 3841.89 124.98 o 0 10 28 475.07 624.39 75.80 o 1 10 28 2397.72 2421.74 201.36 o 2 10 28 2230.27 2712.01 141.66 o 3 10 28 1368.99 1610.13 120.00 o 4 10 28 1813.86 2078.47 137.95 o 5 10 28 1763.63 1686.89 126.19 o -5 11 28 214.11 206.58 118.75 o -4 11 28 6557.53 6200.13 221.54 o -3 11 28 449.20 462.65 115.04 o -2 11 28 5507.85 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