#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212722.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_2212722_Fobs loop_ _publ_author_name 'Khlissa, Faycel' 'F\'erid, Mokhtar' _publ_section_title ; Cyclotriphosphate trihydrat\'e de lanthane ; _journal_coeditor_code WM2090 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i64 _journal_page_last i66 _journal_volume 63 _journal_year 2007 _space_group_IT_number 174 _symmetry_space_group_name_Hall 'P -6' _symmetry_space_group_name_H-M 'P -6' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 6.7373 _cell_length_b 6.7373 _cell_length_c 6.1048 _exptl_crystal_F_000 204.00 _reflns_d_resolution_high 0.7104 _[local]_cod_data_source_file wm2090Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l75 in P -6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 85.47 _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, -z' '-y, x-y, z' '-y, x-y, -z' '-x+y, -x, z' '-x+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 -1 1 0 2777.12 2840.80 39.49 o 0 1 0 2942.33 2892.28 43.43 o 1 1 0 744.72 748.19 11.51 o -3 2 0 4797.46 4502.16 58.94 o -2 2 0 2363.30 2322.27 76.06 o -1 2 0 538.11 588.48 18.38 o 0 2 0 2528.83 2540.26 48.14 o 1 2 0 1240.03 1331.35 34.89 o 2 2 0 686.35 717.99 9.62 o -5 3 0 507.56 502.46 14.37 o -4 3 0 3321.44 3375.89 23.72 o -3 3 0 3663.53 3743.45 56.74 o -2 3 0 1049.23 1104.74 16.31 o -1 3 0 4477.89 4307.66 57.14 o 0 3 0 3658.96 3740.83 134.53 o 1 3 0 1223.51 1247.42 15.39 o 2 3 0 842.11 856.48 10.90 o 3 3 0 413.67 417.32 10.77 o -7 4 0 921.89 977.26 29.10 o -6 4 0 928.82 931.87 19.74 o -5 4 0 792.74 797.56 9.13 o -4 4 0 1258.16 1293.63 23.02 o -3 4 0 1450.79 1407.02 38.10 o -2 4 0 744.19 767.68 11.86 o -1 4 0 3423.47 3426.30 76.57 o 0 4 0 1306.08 1422.03 59.63 o 1 4 0 2785.42 2674.32 52.03 o 2 4 0 1161.36 1184.52 34.23 o 3 4 0 785.13 785.79 19.96 o 4 4 0 716.56 739.47 27.43 o -9 5 0 188.54 219.79 17.16 o -8 5 0 387.42 401.85 20.84 o -7 5 0 945.23 995.52 20.67 o -6 5 0 1311.83 1285.66 21.89 o -5 5 0 718.88 734.53 13.66 o -4 5 0 2779.56 2702.76 22.70 o -3 5 0 861.18 856.76 10.01 o -2 5 0 461.50 479.45 6.79 o -1 5 0 852.56 910.85 12.73 o 0 5 0 756.49 768.49 12.73 o 1 5 0 832.90 819.95 14.20 o 2 5 0 470.08 465.46 14.91 o 3 5 0 801.59 780.10 26.54 o 4 5 0 952.03 1001.96 35.31 o -9 6 0 442.24 428.75 23.45 o -8 6 0 241.55 246.92 17.62 o -7 6 0 394.98 398.97 13.50 o -6 6 0 369.93 381.02 9.95 o -5 6 0 721.16 760.96 26.09 o -4 6 0 1198.92 1282.76 37.56 o -3 6 0 418.35 437.50 10.35 o -2 6 0 886.94 927.05 19.77 o -1 6 0 1238.26 1287.72 17.45 o 0 6 0 287.02 292.79 9.12 o 1 6 0 422.78 433.12 11.82 o 2 6 0 343.27 348.48 13.65 o 3 6 0 352.05 356.12 20.80 o -9 7 0 352.67 319.29 20.91 o -8 7 0 521.83 542.34 24.93 o -7 7 0 808.19 809.47 41.09 o -6 7 0 386.52 395.78 16.67 o -5 7 0 408.54 438.48 11.12 o -4 7 0 900.96 889.84 42.95 o -3 7 0 942.91 969.20 21.65 o -2 7 0 896.34 943.96 22.11 o -1 7 0 406.10 432.49 15.24 o 0 7 0 757.20 780.10 21.41 o 1 7 0 711.17 706.42 29.01 o 2 7 0 237.23 218.83 12.02 o -8 8 0 1014.16 1018.53 54.81 o -7 8 0 696.72 683.14 19.14 o -6 8 0 324.31 322.34 13.46 o -5 8 0 754.81 718.02 26.12 o -4 8 0 724.88 720.05 19.87 o -3 8 0 328.49 330.96 14.22 o -2 8 0 309.37 300.97 13.96 o -1 8 0 577.68 550.77 18.51 o 0 8 0 1024.04 1082.51 37.15 o -7 9 0 327.11 297.58 19.47 o -6 9 0 400.85 377.74 16.06 o -5 9 0 927.99 922.95 64.20 o -4 9 0 184.06 172.91 11.34 o -3 9 0 440.49 424.51 17.07 o -2 9 0 345.08 318.76 21.33 o 0 0 1 29.00 33.35 2.00 o -1 1 1 3255.45 3101.89 37.67 o 0 1 1 3036.83 3013.33 29.37 o 1 1 1 3837.24 4003.99 36.68 o -3 2 1 1063.52 1220.94 18.58 o -2 2 1 3443.85 3275.46 20.64 o -1 2 1 4117.60 4101.91 47.65 o 0 2 1 3267.25 3195.46 30.31 o 1 2 1 1716.35 1792.85 27.90 o 2 2 1 1479.59 1541.67 16.95 o -5 3 1 1745.40 1835.62 26.90 o -4 3 1 276.15 276.06 4.43 o -3 3 1 1783.51 1839.79 17.99 o -2 3 1 1612.71 1675.96 22.75 o -1 3 1 1180.03 1251.06 21.57 o 0 3 1 1774.91 1871.13 13.45 o 1 3 1 2477.39 2470.57 38.62 o 2 3 1 2039.68 2169.85 21.49 o 3 3 1 1289.55 1336.35 22.24 o -7 4 1 501.87 506.63 10.21 o -6 4 1 462.14 430.50 8.99 o -5 4 1 1650.38 1648.15 22.26 o -4 4 1 1733.77 1716.82 18.57 o -3 4 1 2320.99 2337.69 17.85 o -2 4 1 1396.76 1439.09 16.50 o -1 4 1 302.76 293.57 4.16 o 0 4 1 1588.29 1648.78 28.93 o 1 4 1 55.69 64.95 3.13 o 2 4 1 455.89 466.59 7.24 o 3 4 1 879.05 889.48 13.19 o 4 4 1 553.82 556.39 17.13 o -9 5 1 494.12 525.93 18.31 o -8 5 1 1062.01 1120.04 24.97 o -7 5 1 215.38 213.17 8.42 o -6 5 1 501.87 502.49 8.55 o -5 5 1 1467.68 1464.07 14.22 o -4 5 1 58.32 71.81 3.11 o -3 5 1 2102.02 2155.48 13.61 o -2 5 1 1874.22 1892.36 18.76 o -1 5 1 1605.78 1583.71 27.05 o 0 5 1 1461.23 1462.93 17.56 o 1 5 1 473.90 474.04 7.94 o 2 5 1 1004.28 1049.86 14.75 o 3 5 1 343.73 356.17 9.97 o 4 5 1 30.11 32.83 6.63 o -9 6 1 149.60 133.52 10.27 o -8 6 1 833.13 841.87 22.24 o -7 6 1 577.12 589.10 15.09 o -6 6 1 1234.98 1261.93 14.41 o -5 6 1 466.84 470.51 7.66 o -4 6 1 411.25 414.50 7.09 o -3 6 1 1291.91 1342.62 13.76 o -2 6 1 401.63 404.92 12.53 o -1 6 1 533.56 527.02 8.06 o 0 6 1 1300.72 1353.14 15.29 o 1 6 1 729.90 733.48 10.78 o 2 6 1 718.18 743.56 16.60 o 3 6 1 295.78 295.01 13.67 o -8 7 1 744.27 764.45 19.63 o -7 7 1 306.89 310.14 8.91 o -6 7 1 779.00 761.85 17.83 o -5 7 1 1061.69 1071.22 18.32 o -4 7 1 813.18 821.90 14.13 o -3 7 1 468.63 507.74 11.46 o -2 7 1 258.54 242.35 10.39 o -1 7 1 573.63 564.69 12.43 o 0 7 1 331.24 314.90 9.52 o 1 7 1 147.47 136.95 5.97 o -8 8 1 70.55 57.77 6.06 o -7 8 1 149.14 150.20 6.65 o -6 8 1 748.58 764.61 27.34 o -5 8 1 368.62 357.61 10.04 o -4 8 1 539.74 528.35 12.26 o -3 8 1 1135.18 1146.64 26.93 o -2 8 1 780.77 781.99 18.36 o -1 8 1 686.67 706.21 16.45 o 0 8 1 83.49 66.72 5.68 o -6 9 1 259.38 265.56 9.51 o -5 9 1 20.97 21.69 3.62 o -4 9 1 508.73 499.50 12.93 o -3 9 1 150.85 126.42 7.33 o 0 0 2 7305.60 5976.23 63.35 o -1 1 2 859.77 817.34 12.49 o 0 1 2 969.56 863.97 14.34 o 1 1 2 1457.40 1584.98 22.28 o -3 2 2 3966.72 4047.85 77.14 o -2 2 2 3047.40 3146.58 44.41 o -1 2 2 1650.73 1788.09 29.80 o 0 2 2 3118.14 3176.85 22.98 o 1 2 2 1714.90 1814.68 34.12 o 2 2 2 1288.72 1334.07 33.04 o -5 3 2 1158.70 1155.22 9.83 o -4 3 2 1199.10 1222.84 17.06 o -3 3 2 1241.01 1263.59 12.60 o -2 3 2 1808.31 1864.85 24.04 o -1 3 2 3944.49 3919.68 22.73 o 0 3 2 1211.83 1246.60 20.16 o 1 3 2 561.26 566.94 7.19 o 2 3 2 1928.38 1967.60 34.70 o 3 3 2 545.85 546.19 8.79 o -7 4 2 598.42 577.58 12.84 o -6 4 2 1309.47 1243.04 15.48 o -5 4 2 526.80 546.23 9.23 o -4 4 2 63.13 66.93 2.68 o -3 4 2 709.37 698.17 6.26 o -2 4 2 1260.97 1280.46 19.70 o -1 4 2 1270.40 1262.63 20.17 o 0 4 2 113.02 111.19 2.90 o 1 4 2 2422.36 2309.90 42.73 o 2 4 2 1224.05 1190.17 15.35 o 3 4 2 320.48 315.87 8.62 o 4 4 2 304.55 289.12 10.05 o -9 5 2 212.24 196.20 12.00 o -8 5 2 509.49 508.35 14.14 o -7 5 2 1149.08 1108.83 52.01 o -6 5 2 1523.31 1518.63 19.51 o -5 5 2 634.04 658.05 8.07 o -4 5 2 2436.58 2434.45 42.31 o -3 5 2 1776.06 1795.37 16.49 o -2 5 2 1021.70 1030.85 11.90 o -1 5 2 627.09 622.73 8.49 o 0 5 2 627.78 650.05 10.69 o 1 5 2 987.54 991.16 15.58 o 2 5 2 370.43 360.72 9.19 o 3 5 2 516.76 512.76 31.18 o 4 5 2 860.49 893.84 24.55 o -8 6 2 241.02 233.59 10.07 o -7 6 2 302.27 280.22 10.07 o -6 6 2 579.46 566.89 10.07 o -5 6 2 1003.86 1010.70 20.76 o -4 6 2 1255.12 1241.03 15.18 o -3 6 2 487.85 500.60 8.68 o -2 6 2 1343.33 1274.52 37.82 o -1 6 2 1546.55 1532.39 19.35 o 0 6 2 470.94 461.66 8.49 o 1 6 2 517.39 525.63 16.18 o 2 6 2 558.87 580.08 13.32 o 3 6 2 420.63 438.11 13.72 o -8 7 2 242.01 236.67 10.54 o -7 7 2 441.01 442.86 11.19 o -6 7 2 517.16 525.58 15.44 o -5 7 2 347.81 342.07 7.19 o -4 7 2 433.89 414.17 11.31 o -3 7 2 633.76 628.68 13.20 o -2 7 2 1172.64 1167.03 26.33 o -1 7 2 347.78 358.36 10.11 o 0 7 2 392.78 396.36 10.93 o 1 7 2 694.40 683.17 12.82 o -7 8 2 656.07 631.51 13.77 o -6 8 2 504.70 501.68 22.45 o -5 8 2 471.79 481.83 13.81 o -4 8 2 307.35 297.92 9.61 o -3 8 2 424.38 412.67 13.34 o -2 8 2 284.29 280.15 9.58 o -1 8 2 296.39 295.52 11.49 o -6 9 2 446.79 440.27 17.16 o -5 9 2 868.09 865.42 17.06 o -4 9 2 197.21 180.61 8.21 o -3 9 2 597.04 608.11 28.49 o 0 0 3 1077.92 1155.65 18.28 o -1 1 3 2555.89 2537.25 15.19 o 0 1 3 2435.84 2454.25 31.85 o 1 1 3 1403.36 1319.12 27.07 o -3 2 3 381.37 386.32 5.13 o -2 2 3 1543.66 1394.27 13.92 o -1 2 3 1454.79 1351.46 15.93 o 0 2 3 1427.94 1391.52 19.75 o 1 2 3 1316.22 1282.54 16.91 o 2 2 3 757.85 749.64 18.11 o -5 3 3 1433.80 1396.78 27.89 o -4 3 3 547.87 566.90 7.25 o -3 3 3 1763.55 1731.45 15.09 o -2 3 3 1145.44 1120.35 27.29 o -1 3 3 367.13 377.61 5.64 o 0 3 3 1779.99 1757.20 26.21 o 1 3 3 2079.92 2031.89 21.22 o 2 3 3 1321.30 1290.31 13.92 o 3 3 3 915.54 902.40 19.52 o -7 4 3 518.02 503.66 11.46 o -6 4 3 294.43 290.04 8.84 o -5 4 3 1565.62 1562.06 18.37 o -4 4 3 2233.15 2187.49 14.43 o -3 4 3 1963.04 1899.38 22.76 o -2 4 3 714.55 683.18 7.68 o -1 4 3 561.21 574.87 8.86 o 0 4 3 2124.78 2103.38 21.22 o 1 4 3 99.62 100.42 4.00 o 2 4 3 286.17 288.95 10.02 o 3 4 3 966.06 968.38 15.90 o 4 4 3 695.03 711.45 30.25 o -8 5 3 909.49 909.20 19.86 o -7 5 3 109.67 112.27 5.92 o -6 5 3 329.91 337.17 9.13 o -5 5 3 1264.12 1291.75 30.55 o -4 5 3 105.92 107.84 4.08 o -3 5 3 1443.55 1415.94 11.90 o -2 5 3 1604.17 1558.30 24.39 o -1 5 3 1513.18 1507.83 25.58 o 0 5 3 1268.59 1293.19 23.83 o 1 5 3 342.91 359.89 9.22 o 2 5 3 746.63 752.87 13.83 o 3 5 3 378.06 379.38 14.61 o -8 6 3 625.01 590.34 16.22 o -7 6 3 487.56 484.06 17.10 o -6 6 3 920.42 923.36 34.49 o -5 6 3 287.57 289.44 6.14 o -4 6 3 252.82 248.61 5.75 o -3 6 3 953.97 924.21 11.74 o -2 6 3 232.35 237.33 7.35 o 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628.14 9.87 o -1 3 4 2411.07 2374.44 18.55 o 0 3 4 1624.23 1615.07 13.65 o 1 3 4 591.62 587.33 11.23 o 2 3 4 688.79 685.70 12.37 o 3 3 4 365.37 361.56 9.95 o -7 4 4 549.76 555.02 12.94 o -6 4 4 776.38 774.39 17.67 o -5 4 4 420.33 401.46 10.20 o -4 4 4 437.78 433.37 9.14 o -3 4 4 733.34 670.02 8.48 o -2 4 4 601.75 600.66 8.18 o -1 4 4 1585.57 1532.22 14.51 o 0 4 4 477.00 468.74 9.97 o 1 4 4 1552.24 1581.19 19.33 o 2 4 4 892.40 876.86 17.87 o 3 4 4 458.01 454.22 11.83 o 4 4 4 399.89 406.12 11.75 o -8 5 4 273.16 275.92 9.76 o -7 5 4 719.18 714.75 14.73 o -6 5 4 893.28 894.25 39.38 o -5 5 4 428.84 415.95 9.56 o -4 5 4 1553.47 1544.65 14.20 o -3 5 4 664.34 648.92 9.27 o -2 5 4 402.33 394.78 6.84 o -1 5 4 474.80 475.72 8.15 o 0 5 4 458.11 440.80 9.02 o 1 5 4 576.19 574.21 12.31 o 2 5 4 328.74 332.04 11.68 o 3 5 4 514.35 531.59 15.59 o -8 6 4 196.74 184.29 12.15 o -7 6 4 295.59 295.46 11.84 o -6 6 4 317.62 288.51 8.44 o -5 6 4 525.32 536.20 10.07 o -4 6 4 909.48 885.54 13.73 o -3 6 4 347.95 341.84 7.89 o -2 6 4 744.09 724.27 13.26 o -1 6 4 859.52 853.82 20.88 o 0 6 4 250.82 250.01 8.74 o 1 6 4 313.58 325.98 10.20 o 2 6 4 278.23 281.38 11.46 o -7 7 4 539.06 536.60 21.89 o -6 7 4 303.07 323.58 10.47 o -5 7 4 295.12 296.88 9.52 o -4 7 4 545.03 552.48 12.72 o -3 7 4 568.33 558.87 13.50 o -2 7 4 707.77 710.83 13.99 o -1 7 4 317.02 333.80 10.20 o 0 7 4 504.26 515.90 15.48 o -6 8 4 261.84 299.89 21.67 o -5 8 4 484.14 494.97 15.35 o -4 8 4 402.79 390.68 13.06 o -3 8 4 229.09 218.91 9.02 o -2 8 4 246.71 242.10 22.79 o 0 0 5 4.26 4.95 2.80 o -1 1 5 915.20 928.52 20.72 o 0 1 5 839.81 841.29 16.49 o 1 1 5 1788.90 1738.89 26.06 o -3 2 5 369.07 358.91 7.77 o -2 2 5 1473.82 1421.92 17.25 o -1 2 5 1959.34 1930.54 30.03 o 0 2 5 1381.25 1384.01 16.61 o 1 2 5 1004.07 1009.64 28.20 o 2 2 5 773.35 750.65 16.54 o -5 3 5 1022.70 1063.50 30.36 o -4 3 5 149.27 154.55 6.89 o -3 3 5 574.82 572.72 14.86 o -2 3 5 1003.51 975.98 11.90 o -1 3 5 432.35 425.24 7.72 o 0 3 5 591.47 572.99 11.92 o 1 3 5 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