#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206808.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_2206808_Fobs loop_ _publ_author_name 'Na\"ili, Houcine' 'Mhiri, Tahar' _publ_section_title ; Caesium gadolinium polyphosphate, CsGd(PO~3~)~4~ ; _journal_coeditor_code WM6085 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i204 _journal_page_last i207 _journal_volume 61 _journal_year 2005 _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 106.371 _cell_angle_gamma 90.000 _cell_length_a 10.3229 _cell_length_b 8.9307 _cell_length_c 11.1826 _exptl_crystal_F_000 1100.00 _reflns_d_resolution_high 0.5296 _[local]_cod_data_source_file wm6085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 351.83 _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 3049.09 3320.62 148.73 o 4 0 0 25110.13 26032.21 1337.23 o 6 0 0 123781.30 113985.52 4924.97 o 8 0 0 1587.33 1576.25 100.93 o 10 0 0 3388.52 3306.07 349.63 o 12 0 0 25947.40 24714.39 4061.50 o 14 0 0 226.32 286.44 50.98 o 16 0 0 9638.94 10102.57 977.97 o 18 0 0 2710.27 3000.22 271.32 o 1 1 0 4224.93 3942.69 164.04 o 2 1 0 1119.94 1254.48 51.22 o 4 1 0 13288.71 13980.60 511.62 o 5 1 0 22520.83 23319.08 846.89 o 6 1 0 496.22 513.31 22.97 o 7 1 0 523.05 569.90 29.21 o 8 1 0 1658.63 1618.06 56.32 o 9 1 0 1001.27 986.53 52.73 o 11 1 0 4729.88 4462.23 281.41 o 12 1 0 1216.85 1193.54 96.64 o 13 1 0 1706.05 1795.12 142.89 o 14 1 0 918.69 854.66 61.51 o 15 1 0 47.31 132.00 78.49 o 16 1 0 996.21 901.75 88.15 o 17 1 0 464.15 606.64 102.76 o 18 1 0 356.57 361.97 68.39 o 1 2 0 8234.95 7394.03 296.38 o 4 2 0 70647.63 72008.52 7780.70 o 5 2 0 10022.25 10403.77 454.67 o 6 2 0 5653.08 5304.03 246.82 o 7 2 0 7492.84 6880.04 374.14 o 8 2 0 20308.15 19466.02 1174.78 o 9 2 0 7101.44 6630.26 418.31 o 10 2 0 15935.55 14805.92 1031.24 o 11 2 0 20.17 35.81 12.80 o 12 2 0 2559.87 2603.90 174.97 o 13 2 0 2115.47 2145.55 174.76 o 14 2 0 13513.14 15103.86 734.71 o 15 2 0 519.89 505.64 49.65 o 16 2 0 3575.25 3726.83 225.06 o 17 2 0 38.58 -37.20 62.34 o 18 2 0 4425.37 4656.08 385.49 o 1 3 0 9549.18 8452.24 402.55 o 2 3 0 32523.90 32657.98 2706.24 o 3 3 0 6999.15 6186.86 389.30 o 4 3 0 17036.83 16927.06 1209.69 o 5 3 0 3276.59 3344.98 137.76 o 6 3 0 1484.61 1543.94 80.55 o 7 3 0 1807.55 1883.46 100.09 o 8 3 0 2691.81 2505.40 173.67 o 9 3 0 6844.34 6471.76 414.54 o 10 3 0 4873.83 4734.67 292.26 o 11 3 0 76.47 86.18 9.64 o 12 3 0 472.52 506.16 42.15 o 13 3 0 1272.29 1339.33 87.49 o 14 3 0 241.65 244.89 25.42 o 15 3 0 652.88 705.26 50.94 o 16 3 0 633.73 606.23 52.24 o 17 3 0 726.84 704.64 95.73 o 18 3 0 36.56 -43.38 94.36 o 0 4 0 18390.68 15744.47 1841.54 o 1 4 0 19185.92 15735.43 1244.32 o 2 4 0 48162.75 48480.37 2705.11 o 4 4 0 42238.00 39552.20 6085.00 o 5 4 0 1751.84 1779.93 111.60 o 6 4 0 946.52 1068.26 52.76 o 7 4 0 14994.68 15030.31 920.18 o 8 4 0 21728.62 19791.62 2005.29 o 9 4 0 2092.96 2010.76 136.75 o 10 4 0 9411.40 9400.18 688.46 o 11 4 0 280.40 298.45 20.28 o 12 4 0 4941.49 5426.34 371.65 o 13 4 0 1064.25 1004.21 92.07 o 14 4 0 5275.55 5782.24 389.96 o 15 4 0 1678.56 1920.63 112.87 o 16 4 0 4855.79 5236.93 337.98 o 17 4 0 237.70 190.07 48.63 o 18 4 0 1589.02 1455.03 150.83 o 2 5 0 11482.51 9886.13 560.42 o 3 5 0 12260.03 11945.66 1021.28 o 4 5 0 13338.22 12236.93 926.76 o 5 5 0 10217.59 10135.96 754.81 o 6 5 0 7530.92 7208.13 517.69 o 7 5 0 11839.77 11798.39 856.31 o 8 5 0 5231.70 5038.54 387.46 o 9 5 0 4098.68 4111.60 289.53 o 10 5 0 623.26 599.22 43.92 o 11 5 0 1683.21 1591.47 116.70 o 12 5 0 1885.07 1960.34 133.93 o 13 5 0 3080.06 3219.51 255.63 o 14 5 0 462.60 417.68 39.33 o 15 5 0 1863.12 2117.42 101.30 o 16 5 0 350.01 413.41 56.79 o 17 5 0 952.59 794.13 82.63 o 0 6 0 39177.06 31872.71 4469.68 o 1 6 0 1450.47 1286.88 76.64 o 2 6 0 1572.46 1715.38 188.87 o 3 6 0 1902.08 1881.29 164.28 o 4 6 0 151.95 222.66 68.98 o 5 6 0 2253.61 2400.87 273.77 o 6 6 0 38095.11 39084.47 3879.96 o 7 6 0 2289.03 2321.75 210.57 o 8 6 0 714.72 807.51 62.44 o 9 6 0 1102.67 1208.80 93.05 o 10 6 0 3560.71 3693.55 288.37 o 11 6 0 832.50 832.60 80.11 o 12 6 0 9926.74 9497.58 1066.51 o 13 6 0 59.25 64.43 16.61 o 14 6 0 3224.12 3218.79 266.07 o 15 6 0 70.34 102.23 30.37 o 16 6 0 1680.34 1705.93 131.06 o 17 6 0 216.92 246.32 46.63 o 2 7 0 99.21 130.20 23.17 o 3 7 0 2249.20 1996.02 152.88 o 4 7 0 2202.05 1877.97 271.48 o 5 7 0 26271.06 24862.21 3870.43 o 6 7 0 865.35 955.92 98.20 o 7 7 0 8417.74 8937.88 917.48 o 8 7 0 347.87 386.18 37.55 o 9 7 0 3905.36 4301.44 285.08 o 10 7 0 2340.98 2419.32 207.33 o 11 7 0 14323.92 15191.66 1449.02 o 12 7 0 355.67 403.61 30.75 o 13 7 0 3337.61 3226.93 358.57 o 14 7 0 26.79 43.96 26.15 o 15 7 0 1990.10 2330.32 206.14 o 16 7 0 484.90 501.69 62.71 o 17 7 0 4777.23 4752.22 485.41 o 0 8 0 4489.92 3522.96 571.04 o 1 8 0 1489.29 1172.49 130.95 o 2 8 0 6882.32 5588.78 501.73 o 3 8 0 1292.91 998.12 136.61 o 4 8 0 2932.56 2889.40 586.74 o 5 8 0 1359.35 1109.19 150.47 o 6 8 0 207.50 281.54 43.17 o 7 8 0 441.03 476.69 64.62 o 8 8 0 6364.91 6584.57 675.85 o 10 8 0 1044.68 1174.42 108.56 o 11 8 0 342.33 438.18 51.42 o 12 8 0 857.69 832.94 119.17 o 13 8 0 1446.36 1310.96 172.65 o 14 8 0 2674.24 2525.78 268.74 o 15 8 0 236.67 249.53 95.97 o 16 8 0 259.62 196.26 61.12 o 1 9 0 2283.97 2010.15 132.69 o 2 9 0 3353.77 3053.80 591.65 o 3 9 0 33189.12 29478.62 11225.46 o 4 9 0 2730.23 2692.32 516.62 o 5 9 0 852.55 740.95 140.99 o 6 9 0 889.91 919.36 143.39 o 7 9 0 10777.08 11578.57 1781.62 o 8 9 0 541.60 611.63 48.39 o 9 9 0 20420.01 23276.84 1913.18 o 10 9 0 875.47 914.90 74.34 o 11 9 0 2711.95 2714.35 322.49 o 12 9 0 1.40 9.25 24.82 o 13 9 0 8080.72 8467.46 1602.50 o 14 9 0 4.33 -6.64 39.52 o 15 9 0 5619.77 5814.59 724.76 o 0 10 0 564.80 508.32 59.69 o 2 10 0 30.96 46.61 21.20 o 3 10 0 2697.66 2464.25 501.98 o 4 10 0 425.94 508.32 82.82 o 5 10 0 1021.71 844.99 122.86 o 6 10 0 6.54 16.06 13.13 o 7 10 0 34.57 81.39 23.31 o 8 10 0 207.69 257.74 26.17 o 9 10 0 931.35 1035.19 177.24 o 10 10 0 961.14 954.61 249.02 o 11 10 0 739.62 644.48 212.40 o 12 10 0 3.29 -32.71 32.71 o 13 10 0 230.84 305.22 114.71 o 14 10 0 151.29 93.50 46.32 o 15 10 0 575.59 579.45 135.63 o 1 11 0 8067.04 7417.42 1058.62 o 2 11 0 1953.93 1644.21 119.49 o 3 11 0 4810.80 4568.39 979.03 o 4 11 0 3888.41 3181.80 376.54 o 5 11 0 9895.18 10402.06 1671.62 o 6 11 0 5.01 23.36 21.69 o 7 11 0 9118.01 9214.29 1725.76 o 8 11 0 229.65 258.16 36.29 o 9 11 0 4672.93 4625.73 1114.33 o 10 11 0 2373.53 2309.79 782.91 o 11 11 0 6424.05 6245.16 2053.20 o 12 11 0 412.06 349.73 177.42 o 13 11 0 4046.49 4240.82 1447.86 o 14 11 0 1.15 -25.16 66.40 o 0 12 0 2.82 116.33 48.11 o 1 12 0 2368.18 2505.48 453.96 o 2 12 0 453.43 453.71 89.49 o 3 12 0 135.54 221.17 63.28 o 4 12 0 922.60 743.96 52.93 o 5 12 0 29.34 15.08 31.81 o 6 12 0 80.14 81.18 20.80 o 7 12 0 315.62 388.42 37.53 o 8 12 0 852.32 1080.22 172.95 o 9 12 0 319.10 333.30 70.08 o 10 12 0 695.47 659.24 137.30 o 12 12 0 266.79 307.50 63.44 o 1 13 0 8915.08 9700.53 1460.47 o 2 13 0 222.53 286.91 34.47 o 3 13 0 891.07 960.22 160.52 o 4 13 0 98.15 86.43 17.80 o 5 13 0 7948.12 9820.50 1978.77 o 6 13 0 1317.91 1218.24 255.48 o 7 13 0 4877.51 4017.81 411.17 o 8 13 0 127.58 152.32 38.91 o 9 13 0 1757.08 1753.32 597.37 o 10 13 0 181.63 114.14 38.01 o 11 13 0 5883.23 5738.30 918.74 o 0 14 0 150.47 89.65 45.48 o 1 14 0 876.15 862.73 84.98 o 2 14 0 828.62 797.56 75.38 o 3 14 0 39.11 48.19 23.48 o 5 14 0 72.43 90.06 43.65 o 6 14 0 2206.98 2781.58 375.31 o 7 14 0 0.11 100.26 43.88 o 8 14 0 238.31 343.12 84.77 o 9 14 0 19.73 66.08 42.21 o 10 14 0 2040.45 2115.63 233.44 o 1 15 0 2046.70 2306.96 221.96 o 2 15 0 410.74 413.18 53.95 o 3 15 0 9359.85 10925.84 1310.39 o 4 15 0 5.57 11.29 60.97 o 5 15 0 1520.42 1648.17 259.16 o 6 15 0 0.42 4.14 42.69 o 7 15 0 1061.09 1275.27 130.97 o 8 15 0 385.64 432.02 83.58 o 0 16 0 2785.78 3363.03 253.36 o 1 16 0 0.65 7.96 33.00 o 2 16 0 1447.05 1516.10 133.34 o 3 16 0 17.32 -26.83 38.27 o 4 16 0 1323.70 1275.88 255.84 o 5 16 0 13.98 77.45 83.21 o -17 0 1 501.29 492.59 106.72 o -15 0 1 3344.05 3386.57 288.47 o -13 0 1 305.12 283.14 77.80 o -11 0 1 1457.80 1447.85 193.29 o -9 0 1 9842.63 10004.19 654.67 o -7 0 1 2249.58 2045.59 156.21 o -5 0 1 4598.28 4015.05 243.19 o 3 0 1 83153.71 90598.45 4813.55 o 5 0 1 646.48 664.25 33.42 o 7 0 1 318.23 399.67 28.95 o 9 0 1 26451.50 26713.02 1871.50 o 11 0 1 405.06 422.80 50.21 o 13 0 1 2379.14 2430.48 149.94 o 15 0 1 1952.48 1767.70 144.11 o 17 0 1 167.62 74.27 57.02 o -18 1 1 318.05 295.55 64.86 o -17 1 1 7133.16 7993.73 627.74 o -16 1 1 908.05 847.48 106.05 o -15 1 1 8287.37 9320.11 458.23 o -14 1 1 692.59 665.80 67.47 o -13 1 1 12326.12 12248.50 1033.92 o -12 1 1 33.87 115.13 41.30 o -11 1 1 13510.12 13825.46 1086.36 o -10 1 1 1701.99 1703.09 130.42 o -9 1 1 22577.26 22780.90 1487.20 o -8 1 1 2208.91 2150.50 142.80 o -7 1 1 7715.43 7552.11 359.15 o -6 1 1 49.85 74.68 6.86 o -5 1 1 17859.19 18885.88 739.83 o -3 1 1 28690.38 29754.83 1064.61 o -2 1 1 2013.21 2069.04 93.22 o -1 1 1 11445.91 11032.14 749.18 o 0 1 1 588.67 619.90 58.35 o 1 1 1 36113.98 36012.11 2178.25 o 2 1 1 16793.39 18522.54 676.48 o 3 1 1 32553.23 34757.85 1197.34 o 5 1 1 18590.05 18293.23 613.37 o 6 1 1 7466.78 6810.40 260.16 o 7 1 1 22831.14 22068.99 816.02 o 8 1 1 7791.78 7319.96 292.12 o 9 1 1 16663.04 16078.36 792.79 o 10 1 1 457.01 439.96 36.47 o 11 1 1 11348.02 11637.47 693.28 o 12 1 1 616.13 612.42 42.95 o 13 1 1 10445.79 11320.67 375.25 o 14 1 1 448.05 385.92 66.22 o 15 1 1 2692.27 2616.90 168.72 o 16 1 1 209.67 219.04 51.47 o 17 1 1 4108.44 4396.42 331.65 o 18 1 1 311.55 161.43 67.96 o -18 2 1 36.40 45.63 55.64 o -17 2 1 2477.12 2408.81 191.97 o -16 2 1 1572.05 1567.49 126.13 o -15 2 1 98.80 95.02 24.86 o -14 2 1 4716.13 4679.94 724.84 o -13 2 1 131.13 119.53 24.06 o -12 2 1 60.14 56.24 9.62 o -11 2 1 1883.38 1891.13 159.74 o -10 2 1 7068.28 6918.34 489.19 o -9 2 1 117.14 88.71 11.52 o -8 2 1 1276.03 1181.06 83.83 o -7 2 1 110.47 169.22 55.31 o -6 2 1 54.37 68.81 6.45 o -5 2 1 43449.29 45684.26 2458.37 o -4 2 1 17021.83 17738.80 913.25 o -2 2 1 9426.78 9858.73 734.74 o -1 2 1 36280.06 33765.53 1361.78 o 0 2 1 442.70 455.81 24.70 o 1 2 1 31508.50 30012.81 1361.89 o 2 2 1 39582.66 41578.84 2380.83 o 4 2 1 8764.45 8430.03 355.80 o 5 2 1 17065.03 16863.09 587.05 o 6 2 1 10145.46 9752.66 412.28 o 7 2 1 19305.38 18523.85 764.67 o 8 2 1 23530.01 22836.40 1085.83 o 9 2 1 552.02 565.53 30.37 o 10 2 1 2560.06 2352.80 159.20 o 11 2 1 13586.32 13733.82 883.31 o 12 2 1 2847.98 2931.88 176.98 o 13 2 1 638.05 621.48 46.11 o 14 2 1 4607.00 5090.66 164.91 o 15 2 1 1384.47 1366.17 107.10 o 16 2 1 497.42 450.91 74.90 o 17 2 1 1769.96 1608.83 141.07 o 18 2 1 466.13 503.51 89.00 o -18 3 1 65.43 -11.86 117.60 o -17 3 1 4173.84 4845.67 433.89 o -16 3 1 440.90 518.46 48.57 o -15 3 1 4211.98 4900.69 260.86 o -14 3 1 95.01 91.93 21.73 o -13 3 1 13183.04 14151.34 1032.15 o -12 3 1 92.32 111.94 19.70 o -11 3 1 7624.75 7889.55 564.62 o -10 3 1 294.93 304.62 15.76 o -9 3 1 1925.33 1937.87 150.90 o -7 3 1 42259.08 41436.64 3036.40 o -6 3 1 345.24 360.61 31.37 o -5 3 1 9746.92 9785.58 608.27 o -4 3 1 167.29 185.78 10.58 o -3 3 1 5568.60 6377.71 567.27 o -2 3 1 1302.22 1244.77 60.74 o -1 3 1 92111.43 78935.73 8853.97 o 0 3 1 23240.20 20452.70 1289.30 o 1 3 1 5476.32 4739.24 252.00 o 2 3 1 3621.27 3286.46 203.67 o 3 3 1 23760.47 22755.31 1028.15 o 4 3 1 2195.51 2182.04 151.23 o 5 3 1 41862.91 41749.75 2217.41 o 6 3 1 15875.10 14770.33 731.06 o 7 3 1 4886.68 4898.78 253.89 o 9 3 1 14800.02 14438.99 880.27 o 10 3 1 2544.85 2420.10 145.48 o 11 3 1 6582.35 6400.48 407.64 o 12 3 1 921.39 868.77 76.08 o 13 3 1 1698.55 1695.89 132.32 o 14 3 1 186.00 189.96 33.19 o 15 3 1 8090.61 9231.54 450.29 o 16 3 1 615.58 570.39 67.59 o 17 3 1 1094.75 1034.81 114.40 o 18 3 1 322.77 209.25 60.68 o -18 4 1 4078.60 4305.02 471.50 o -17 4 1 83.31 86.14 42.37 o -15 4 1 3.71 3.73 20.69 o -14 4 1 214.87 203.12 27.62 o -13 4 1 709.04 798.20 59.96 o -12 4 1 17117.93 18538.92 1490.61 o -11 4 1 4363.49 4461.49 296.00 o -9 4 1 409.75 429.16 41.62 o -8 4 1 10951.08 11023.12 733.93 o -7 4 1 8101.43 8507.70 433.58 o -6 4 1 5525.18 5459.26 239.10 o -5 4 1 3647.14 3316.79 380.41 o -4 4 1 507.10 425.55 30.01 o -3 4 1 7800.03 8276.78 828.46 o -2 4 1 23680.43 23731.90 1756.49 o -1 4 1 4849.71 4504.61 253.45 o 0 4 1 16325.19 14396.54 945.69 o 1 4 1 11179.90 9478.49 632.53 o 2 4 1 2300.22 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