#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014049.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_2014049_Fobs loop_ _publ_author_name 'Rekik, Walid' 'Na\"ili, Houcine' 'Mhiri, Tahar' _publ_section_title ; Potassium gadolinium polyphosphate, KGd(PO~3~)~4~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i50 _journal_page_last i52 _journal_volume 60 _journal_year 2004 _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 105.940 _cell_angle_gamma 90.000 _cell_length_a 10.4120 _cell_length_b 8.9960 _cell_length_c 10.8360 _exptl_crystal_F_000 956.00 _reflns_d_resolution_high 0.7839 _[local]_cod_data_source_file sk1694Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sfax52 in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.22 _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 13520.81 15080.77 68.18 o 4 0 0 44601.73 47649.43 185.94 o 6 0 0 56413.54 60461.55 257.06 o 8 0 0 11665.58 11756.80 119.18 o 10 0 0 3402.26 3613.78 75.55 o 12 0 0 13316.55 13730.31 167.65 o 1 1 0 55.40 197.55 7.20 o 2 1 0 301.68 415.85 12.57 o 3 1 0 12874.84 13080.84 77.08 o 4 1 0 6263.71 6626.30 59.75 o 5 1 0 5615.77 5591.47 61.72 o 6 1 0 1695.95 1581.41 37.04 o 7 1 0 2075.16 2059.21 46.03 o 8 1 0 22.70 66.90 9.07 o 9 1 0 2013.37 2204.08 54.95 o 10 1 0 236.95 237.38 22.22 o 11 1 0 42.48 81.31 11.93 o 12 1 0 6.14 -24.67 25.04 o 0 2 0 16221.96 17172.57 76.79 o 1 2 0 210.54 285.60 11.01 o 2 2 0 115746.91 114399.33 1114.29 o 3 2 0 113.21 78.12 7.98 o 4 2 0 50237.54 53637.39 211.34 o 5 2 0 1189.19 1267.17 31.30 o 6 2 0 20884.87 20683.91 141.22 o 7 2 0 22.45 34.30 7.78 o 8 2 0 9732.66 9817.02 109.27 o 9 2 0 4349.20 4376.05 78.60 o 10 2 0 16723.87 16921.25 168.21 o 11 2 0 255.06 242.12 22.68 o 12 2 0 6354.24 6306.01 115.68 o 1 3 0 13406.00 13672.07 82.17 o 2 3 0 7965.76 8500.60 65.93 o 3 3 0 1650.29 1229.95 27.72 o 4 3 0 693.80 704.83 23.48 o 5 3 0 5959.51 6108.39 70.22 o 6 3 0 441.93 438.09 23.71 o 7 3 0 2900.09 2934.17 57.95 o 8 3 0 66.30 81.88 9.07 o 9 3 0 2068.52 2109.72 56.38 o 10 3 0 93.74 127.54 11.70 o 11 3 0 1082.42 1079.16 48.13 o 12 3 0 1535.27 1676.11 61.64 o 0 4 0 18969.80 19671.21 112.99 o 1 4 0 2446.99 2597.77 38.60 o 2 4 0 48905.34 50436.23 209.54 o 3 4 0 402.48 429.66 19.33 o 4 4 0 41249.86 41108.58 204.41 o 5 4 0 2012.31 1966.83 43.19 o 6 4 0 1238.22 1461.57 39.86 o 7 4 0 1677.77 1766.44 47.51 o 8 4 0 23765.00 24259.55 191.39 o 9 4 0 6.97 46.45 19.15 o 10 4 0 7923.36 7970.27 119.64 o 11 4 0 2111.03 2109.45 67.82 o 1 5 0 20628.30 20061.35 129.72 o 2 5 0 717.64 748.41 25.28 o 3 5 0 3989.15 3928.54 58.05 o 4 5 0 945.97 923.89 31.48 o 5 5 0 15332.07 15436.67 131.51 o 6 5 0 3496.66 3475.61 63.91 o 7 5 0 12578.72 12931.40 133.01 o 8 5 0 746.15 759.40 37.15 o 9 5 0 884.35 828.48 42.58 o 10 5 0 208.52 215.60 20.46 o 11 5 0 3449.31 3604.46 87.65 o 0 6 0 18704.03 18366.13 135.18 o 1 6 0 247.93 246.19 18.50 o 2 6 0 6229.77 6084.07 77.05 o 3 6 0 2539.01 2462.84 50.79 o 4 6 0 729.28 792.17 31.90 o 5 6 0 509.67 573.38 29.62 o 6 6 0 21954.53 22705.28 181.98 o 7 6 0 57.39 58.85 9.30 o 8 6 0 4366.22 4355.39 86.43 o 9 6 0 133.58 147.05 14.83 o 10 6 0 6277.92 6450.00 117.11 o 1 7 0 6742.89 6823.42 87.50 o 2 7 0 987.69 945.33 34.47 o 3 7 0 15590.66 15608.82 141.54 o 4 7 0 322.77 360.95 25.42 o 5 7 0 10544.88 10615.53 123.45 o 6 7 0 511.00 551.65 32.61 o 7 7 0 5590.28 5510.50 96.00 o 8 7 0 264.19 251.36 23.24 o 9 7 0 13315.87 13924.23 170.54 o 10 7 0 1256.94 1336.87 56.68 o 0 8 0 800.57 837.13 34.81 o 1 8 0 804.89 776.11 34.86 o 2 8 0 2666.62 2559.36 60.44 o 3 8 0 1975.57 1862.48 51.69 o 4 8 0 2593.80 2504.24 62.18 o 5 8 0 1593.56 1612.12 51.94 o 6 8 0 2378.17 2376.69 66.27 o 7 8 0 23.37 41.30 20.30 o 8 8 0 2503.49 2570.64 72.81 o 9 8 0 74.98 106.51 13.08 o 1 9 0 5483.47 5335.02 92.28 o 2 9 0 1142.03 1089.99 42.10 o 3 9 0 17282.16 17515.94 174.89 o 4 9 0 584.09 573.33 35.34 o 5 9 0 4488.67 4561.27 92.36 o 6 9 0 547.72 564.78 36.39 o 7 9 0 10995.72 11512.49 158.89 o 0 10 0 5.26 44.47 15.42 o 1 10 0 20.21 12.84 16.80 o 2 10 0 1462.85 1470.31 53.25 o 3 10 0 1716.03 1662.70 59.32 o 4 10 0 1092.74 1089.40 48.86 o 5 10 0 42.68 80.94 11.23 o 6 10 0 5.51 45.25 23.02 o 1 11 0 10063.62 9939.52 146.38 o 2 11 0 47.01 47.24 21.78 o 3 11 0 6540.73 6361.71 120.32 o -13 0 1 52.95 49.04 25.46 o -11 0 1 2108.69 2144.14 63.31 o -9 0 1 1352.60 1533.78 48.48 o -7 0 1 4135.34 4017.86 62.80 o -5 0 1 859.11 1256.28 29.78 o -3 0 1 69906.41 73432.52 851.38 o -1 0 1 9878.89 11424.26 49.66 o 1 0 1 13290.72 12625.37 60.44 o 3 0 1 21517.54 21602.44 107.39 o 5 0 1 1825.98 1752.69 35.95 o 7 0 1 3292.14 3297.96 58.77 o 9 0 1 3659.18 3746.20 72.19 o 11 0 1 150.52 215.57 22.53 o -12 1 1 1001.17 1066.76 50.13 o -11 1 1 11422.68 11538.60 145.73 o -10 1 1 562.42 624.42 35.34 o -9 1 1 15388.40 15410.78 146.47 o -8 1 1 1236.80 1191.68 40.44 o -7 1 1 16190.09 16443.74 130.56 o -6 1 1 7389.89 7413.09 78.49 o -5 1 1 9901.99 10189.17 84.37 o -4 1 1 85.65 96.19 9.91 o -3 1 1 25043.49 26344.30 118.20 o -2 1 1 1623.05 1684.22 23.43 o -1 1 1 24109.40 25581.88 340.39 o 0 1 1 7307.59 7358.48 68.44 o 1 1 1 22064.83 22733.25 327.16 o 2 1 1 9455.23 9602.22 60.19 o 3 1 1 32377.42 32307.28 140.04 o 4 1 1 218.18 231.40 14.22 o 5 1 1 32014.09 31993.40 166.63 o 6 1 1 303.34 326.17 22.30 o 7 1 1 14301.07 14848.18 126.09 o 8 1 1 288.17 340.27 26.94 o 9 1 1 21591.84 21737.31 180.13 o 10 1 1 599.75 578.54 35.39 o 11 1 1 16729.22 17047.60 181.35 o 12 1 1 280.73 349.27 34.07 o -12 2 1 587.24 569.95 39.76 o -11 2 1 141.81 157.38 15.39 o -10 2 1 397.34 335.79 31.75 o -9 2 1 4260.96 4245.30 76.46 o -8 2 1 5012.84 4977.14 77.36 o -7 2 1 60.01 113.39 11.15 o -6 2 1 250.12 293.26 19.89 o -5 2 1 23259.88 24371.54 141.65 o -4 2 1 1524.79 1593.58 31.21 o -3 2 1 2564.11 2828.97 36.70 o -2 2 1 1862.96 1958.80 27.94 o -1 2 1 27809.45 29064.65 420.45 o 0 2 1 1955.13 2049.69 18.03 o 1 2 1 9727.40 9805.88 61.32 o 2 2 1 11516.26 11488.33 73.09 o 3 2 1 6833.50 6550.07 58.83 o 4 2 1 1228.30 1178.42 28.04 o 5 2 1 6621.38 6767.76 72.13 o 6 2 1 12129.56 12360.07 108.70 o 7 2 1 9238.11 9315.13 100.73 o 8 2 1 8159.94 8425.12 102.90 o 9 2 1 118.21 133.78 13.91 o 10 2 1 10.37 17.26 19.66 o 11 2 1 4154.10 4313.80 90.67 o 12 2 1 1521.00 1703.42 61.73 o -12 3 1 61.04 98.77 13.40 o -11 3 1 8288.45 8287.53 125.88 o -10 3 1 271.79 255.73 23.33 o -9 3 1 9230.63 9550.63 117.28 o -8 3 1 4174.76 4166.96 72.28 o -7 3 1 12135.37 12225.34 117.07 o -6 3 1 69.60 132.47 13.17 o -5 3 1 27631.16 27928.15 160.63 o -4 3 1 152.39 197.10 14.25 o -3 3 1 11598.74 11920.35 85.61 o -2 3 1 110.89 133.50 11.25 o -1 3 1 40302.49 41417.54 163.47 o 0 3 1 12852.09 13308.54 179.79 o 1 3 1 28526.96 28274.57 130.79 o 2 3 1 6313.56 6134.45 57.40 o 3 3 1 28148.75 28397.77 145.86 o 4 3 1 3382.92 3484.77 50.53 o 5 3 1 16720.90 17349.22 125.91 o 6 3 1 5514.89 5371.30 73.77 o 7 3 1 23623.90 24297.78 174.19 o 8 3 1 766.59 798.07 35.08 o 9 3 1 10949.11 10917.11 129.94 o 10 3 1 1070.55 1027.85 44.89 o 11 3 1 2480.49 2383.52 69.46 o 12 3 1 150.50 171.56 14.65 o -12 4 1 5141.91 5363.31 110.01 o -11 4 1 5942.42 6103.84 110.00 o -10 4 1 5271.98 5236.88 96.85 o -9 4 1 81.98 109.02 10.04 o -8 4 1 4247.01 4104.73 76.33 o -7 4 1 8052.48 8092.31 98.97 o -6 4 1 847.97 856.86 32.55 o -5 4 1 4426.72 4301.69 63.23 o -4 4 1 4416.66 4490.94 59.98 o -3 4 1 10722.04 11202.96 90.56 o -2 4 1 5589.10 5559.50 59.43 o -1 4 1 4537.87 4728.51 53.00 o 0 4 1 9162.29 9491.63 53.85 o 1 4 1 9371.08 9036.21 75.88 o 2 4 1 2286.74 2389.76 39.83 o 3 4 1 18.59 96.55 9.62 o 4 4 1 53846.25 55425.27 250.42 o 5 4 1 3256.00 3214.32 55.42 o 6 4 1 764.18 712.47 30.38 o 7 4 1 37.31 287.27 24.50 o 8 4 1 9206.10 9261.96 116.02 o 9 4 1 3467.56 3459.43 73.84 o 10 4 1 6500.63 6630.62 110.44 o 11 4 1 322.96 298.77 29.33 o -11 5 1 6570.64 6801.04 120.07 o -10 5 1 897.77 970.29 44.42 o -9 5 1 12444.97 12451.72 145.97 o -8 5 1 1825.69 1744.87 53.40 o -7 5 1 8372.92 8372.41 105.92 o -6 5 1 932.32 966.01 35.15 o -5 5 1 12528.76 12333.36 116.24 o -4 5 1 893.11 810.25 28.40 o -3 5 1 24562.96 24374.52 154.07 o -2 5 1 6095.46 6110.29 70.38 o -1 5 1 9036.04 8871.36 82.87 o 0 5 1 6940.82 6883.05 51.31 o 1 5 1 32710.98 33262.67 176.77 o 2 5 1 2052.12 2112.46 41.59 o 3 5 1 10725.35 10454.49 97.93 o 4 5 1 9172.29 9264.31 96.47 o 5 5 1 8031.83 8115.52 95.11 o 6 5 1 2640.80 2617.11 57.60 o 7 5 1 7683.74 7437.95 101.84 o 8 5 1 240.92 264.86 26.33 o 9 5 1 2438.40 2491.93 67.78 o 10 5 1 166.22 217.34 19.54 o 11 5 1 5359.47 5352.90 109.80 o -11 6 1 220.46 256.38 25.30 o -10 6 1 5597.88 5795.10 108.99 o -9 6 1 4930.04 5071.95 96.22 o -8 6 1 6352.49 6420.44 102.57 o -7 6 1 3062.75 3139.15 68.26 o -6 6 1 16214.38 16616.67 152.61 o -5 6 1 15.29 16.99 15.10 o -4 6 1 5213.38 4976.88 74.34 o -3 6 1 7433.13 7597.92 88.38 o -2 6 1 14395.82 14200.35 120.66 o -1 6 1 1735.85 1704.37 39.56 o 0 6 1 6611.20 6534.83 55.20 o 1 6 1 781.16 740.92 28.37 o 2 6 1 11079.96 10892.38 105.78 o 3 6 1 7540.53 7487.22 89.93 o 4 6 1 14681.06 14511.16 132.95 o 5 6 1 474.01 481.71 27.35 o 6 6 1 15443.28 15751.68 151.35 o 7 6 1 733.78 820.25 37.37 o 8 6 1 2670.00 2747.08 69.80 o 9 6 1 391.04 434.56 33.73 o 10 6 1 10517.74 10623.79 153.52 o -10 7 1 216.31 223.88 22.86 o -9 7 1 879.82 928.11 46.35 o -8 7 1 1140.74 1189.52 49.22 o -7 7 1 7417.61 7436.20 111.03 o -6 7 1 2333.33 2458.34 60.53 o -5 7 1 8315.85 8146.49 106.40 o -4 7 1 324.14 351.87 25.79 o -3 7 1 8135.67 8246.44 101.06 o -2 7 1 4119.71 4241.69 70.31 o -1 7 1 16471.06 16302.53 139.55 o 0 7 1 776.82 774.63 22.14 o 1 7 1 5815.24 5572.14 80.18 o 2 7 1 6868.18 6699.44 89.36 o 3 7 1 11114.47 10927.63 118.46 o 4 7 1 1451.54 1530.45 45.35 o 5 7 1 10565.17 10295.59 122.93 o 6 7 1 156.03 197.58 17.74 o 7 7 1 944.69 897.45 41.44 o 8 7 1 2862.04 2937.60 75.86 o 9 7 1 1361.83 1379.86 57.51 o -9 8 1 761.45 870.77 47.47 o -8 8 1 14078.48 14574.50 175.44 o -7 8 1 1005.00 1058.21 46.44 o -6 8 1 6762.76 6697.15 109.11 o -5 8 1 25.77 44.84 8.19 o -4 8 1 20868.68 20878.89 183.64 o -3 8 1 1683.77 1647.18 48.85 o -2 8 1 6589.71 6512.38 94.18 o -1 8 1 109.49 108.53 12.53 o 0 8 1 36722.98 36614.11 173.80 o 1 8 1 1954.92 1951.22 51.71 o 2 8 1 20851.29 20706.68 176.39 o 3 8 1 104.95 136.67 14.00 o 4 8 1 7639.67 7501.81 107.68 o 5 8 1 1117.14 1055.46 44.08 o 6 8 1 10775.83 10620.58 141.10 o 7 8 1 60.34 57.65 21.83 o 8 8 1 11857.92 12237.14 163.31 o -8 9 1 875.92 987.02 50.97 o -7 9 1 2075.55 2088.50 67.56 o -6 9 1 3391.57 3427.54 82.73 o -5 9 1 644.80 746.08 40.76 o -4 9 1 3073.77 3085.07 73.86 o -3 9 1 1008.95 963.00 41.88 o -2 9 1 522.27 480.74 30.99 o -1 9 1 1659.62 1674.98 52.15 o 0 9 1 2672.32 2547.50 45.06 o 1 9 1 2117.79 2033.62 57.76 o 2 9 1 1264.56 1244.02 46.40 o 3 9 1 1864.89 1805.40 56.34 o 4 9 1 657.17 772.61 38.68 o 5 9 1 718.83 722.22 39.57 o 6 9 1 286.62 315.92 30.61 o 7 9 1 1518.87 1462.04 60.94 o -6 10 1 16848.91 17252.73 199.95 o -5 10 1 736.14 738.50 43.77 o -4 10 1 10269.32 10312.94 143.96 o -3 10 1 119.89 187.39 19.81 o -2 10 1 19509.79 19418.91 196.63 o -1 10 1 205.93 246.52 21.15 o 0 10 1 6646.28 6406.73 101.68 o 1 10 1 2056.59 1992.62 62.06 o 2 10 1 17023.71 16979.21 184.04 o 3 10 1 101.75 119.24 14.28 o 4 10 1 7075.36 7100.16 122.11 o 5 10 1 114.84 137.44 12.44 o -3 11 1 2.12 -13.58 21.13 o -2 11 1 3093.69 3158.14 82.56 o -1 11 1 498.02 577.01 38.08 o 0 11 1 1701.38 1758.59 44.87 o 1 11 1 482.55 471.82 35.58 o 2 11 1 303.97 271.39 27.34 o 3 11 1 255.81 273.29 22.82 o -12 0 2 9155.74 9454.55 137.74 o -10 0 2 197.73 198.43 19.45 o -8 0 2 52449.75 55968.81 289.63 o -6 0 2 32348.68 34419.46 188.03 o -4 0 2 14604.87 15260.88 98.96 o -2 0 2 56451.24 59315.60 694.34 o 0 0 2 54257.32 50812.03 1128.32 o 2 0 2 10174.88 9968.55 70.44 o 4 0 2 36192.26 35648.26 174.85 o 6 0 2 130.63 179.42 16.78 o 8 0 2 29906.13 29458.34 205.34 o 10 0 2 1090.08 1143.66 46.34 o 12 0 2 4209.31 4352.39 98.41 o -13 1 2 43.42 129.84 15.24 o -12 1 2 10134.46 10633.89 146.20 o -11 1 2 1570.96 1661.15 57.26 o -10 1 2 16077.66 16133.19 161.35 o -9 1 2 113.79 184.05 17.92 o -8 1 2 7721.43 7917.70 96.32 o -7 1 2 8.93 43.00 15.05 o -6 1 2 25897.76 27690.82 163.73 o -5 1 2 1452.48 1457.05 32.71 o -4 1 2 7128.90 6615.80 62.91 o -3 1 2 1804.75 1833.06 30.11 o -2 1 2 2269.12 2222.79 29.10 o -1 1 2 1845.86 1861.85 24.84 o 0 1 2 11922.36 12307.82 373.35 o 1 1 2 249.62 282.13 13.06 o 2 1 2 22918.96 21347.15 110.16 o 3 1 2 3523.32 3482.90 44.13 o 4 1 2 21720.33 21900.15 130.16 o 5 1 2 122.68 106.79 8.71 o 6 1 2 11806.31 11827.48 108.12 o 7 1 2 1456.78 1396.45 40.75 o 8 1 2 24730.67 24286.18 185.74 o 9 1 2 201.54 226.64 21.66 o 10 1 2 7834.60 7829.66 115.95 o 11 1 2 44.49 53.59 26.38 o 12 1 2 4674.20 4886.13 103.26 o -12 2 2 1666.92 1729.80 61.10 o -11 2 2 894.25 915.99 42.53 o -10 2 2 17593.30 18246.78 173.77 o -9 2 2 2631.18 2633.52 61.24 o -8 2 2 8253.63 8342.81 100.84 o -7 2 2 3306.26 3355.15 59.02 o -6 2 2 27120.97 28225.93 169.16 o -5 2 2 57.01 51.77 5.39 o -4 2 2 50064.32 51748.79 213.52 o -3 2 2 6.44 40.14 4.74 o -2 2 2 33874.55 34543.37 146.13 o -1 2 2 20853.60 20940.67 103.48 o 0 2 2 9728.67 9579.56 161.40 o 1 2 2 34924.48 33897.45 144.56 o 2 2 2 6742.96 6013.41 56.65 o 3 2 2 10247.78 10993.61 83.92 o 4 2 2 5609.10 5514.66 63.60 o 5 2 2 2974.36 2831.16 49.14 o 6 2 2 18609.18 18992.27 142.35 o 7 2 2 1937.35 1931.10 47.85 o 8 2 2 2716.15 2701.48 61.55 o 9 2 2 2107.24 2006.18 57.72 o 10 2 2 9754.44 9838.53 131.28 o 11 2 2 2505.93 2605.18 72.45 o -12 3 2 3159.75 3362.28 83.84 o -11 3 2 2270.03 2383.70 66.80 o -10 3 2 4116.95 3935.98 81.80 o 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