#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205291.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_2205291_Fobs loop_ _publ_author_name 'Almeida Paz, Filipe A.' 'Balula, Maria Salete S.' 'Cavaleiro, Ana M. V.' 'Klinowski, Jacek' 'Nogueira, Helena I. S.' _publ_section_title ; A lanthanum(III) complex with a lacunary polyoxotungstate: Na~2~(NH~4~)~7~[La(W~5~O~18~)~2~]·16H~2~O ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i28 _journal_page_last i31 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.257 _cell_angle_gamma 90.000 _cell_length_a 11.7840 _cell_length_b 14.8380 _cell_length_c 29.1426 _exptl_crystal_F_000 5376.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file kp6036Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1985.48 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 23937.34 27835.73 1714.22 o 6 0 0 17169.76 16992.87 1735.61 o 8 0 0 59677.27 59503.06 4777.19 o 10 0 0 81060.65 81943.48 6463.99 o 12 0 0 89495.98 90337.28 7122.06 o 14 0 0 28279.39 27801.63 4275.60 o 3 1 0 389012.81 389838.19 17151.98 o 5 1 0 59482.92 63389.24 2953.00 o 7 1 0 298199.03 301477.56 13387.34 o 9 1 0 108463.51 113660.78 6113.74 o 11 1 0 134250.33 135210.30 7252.22 o 13 1 0 108491.96 105608.96 5840.82 o 2 2 0 138095.16 138863.05 5500.20 o 4 2 0 781710.69 786562.38 34464.45 o 6 2 0 166.70 877.72 362.83 o 8 2 0 16889.46 17687.18 1367.09 o 10 2 0 16075.68 18342.93 1472.61 o 12 2 0 244100.13 238746.72 12488.77 o 14 2 0 169436.25 165573.20 8876.55 o 1 3 0 153428.11 128739.66 6272.00 o 3 3 0 121964.69 129496.01 5221.57 o 5 3 0 33473.63 36716.95 1820.56 o 7 3 0 79630.68 83480.81 3904.83 o 9 3 0 92509.88 98897.68 5394.65 o 11 3 0 9473.04 11610.44 1267.70 o 13 3 0 132032.05 131711.14 7151.18 o 0 4 0 12234.07 11010.57 874.79 o 2 4 0 1089641.13 1065385.75 41889.48 o 4 4 0 46500.01 46040.85 1974.15 o 6 4 0 10768.04 10326.83 790.09 o 8 4 0 107160.91 109956.85 5099.00 o 10 4 0 3975.15 4510.81 883.23 o 12 4 0 149620.67 149880.66 8054.65 o 14 4 0 31333.99 32899.22 2321.69 o 1 5 0 148515.84 152989.22 10943.46 o 3 5 0 183929.30 178372.47 7173.88 o 5 5 0 11986.46 14333.89 789.18 o 7 5 0 292792.16 295758.09 13198.36 o 9 5 0 69759.13 68955.57 3927.83 o 11 5 0 28384.85 29048.57 2084.97 o 13 5 0 43301.56 41532.54 2686.73 o 0 6 0 1198603.38 988375.63 110954.83 o 2 6 0 240244.95 242955.22 10543.79 o 4 6 0 47856.13 53898.33 2361.87 o 6 6 0 629800.38 644372.19 25397.17 o 8 6 0 5000.99 5567.01 1302.10 o 10 6 0 108901.61 113114.59 6190.54 o 12 6 0 3590.83 3149.09 916.84 o 1 7 0 1061617.13 975712.94 69066.30 o 3 7 0 123735.06 115402.56 5235.01 o 5 7 0 74601.05 77816.07 3312.37 o 7 7 0 80814.41 83401.88 3999.06 o 9 7 0 7929.10 9124.49 1163.13 o 11 7 0 66778.01 70377.49 4100.19 o 13 7 0 194047.56 187795.09 11714.70 o 0 8 0 9763.67 8175.38 2439.89 o 2 8 0 45966.20 48972.01 2862.96 o 4 8 0 1307545.00 1237595.63 48577.54 o 6 8 0 81441.61 84594.49 4095.02 o 8 8 0 8617.91 10444.33 2302.97 o 10 8 0 3100.45 2486.68 903.05 o 12 8 0 103091.98 108203.98 7079.37 o 1 9 0 61888.98 61126.05 2807.39 o 3 9 0 274691.28 271507.34 10814.09 o 5 9 0 236839.42 233454.91 9484.86 o 7 9 0 8895.58 9945.68 937.79 o 9 9 0 34014.28 35672.65 2280.78 o 11 9 0 709.71 558.35 935.14 o 0 10 0 509757.50 475189.94 74296.79 o 2 10 0 40507.59 38924.32 3213.33 o 4 10 0 77.81 534.61 745.33 o 6 10 0 188818.77 197831.28 10163.22 o 8 10 0 4518.64 5876.07 882.61 o 10 10 0 15938.83 17527.91 2080.50 o 12 10 0 12610.95 14660.33 2070.98 o 1 11 0 147008.16 148398.16 6935.64 o 3 11 0 129901.82 133793.89 7003.23 o 5 11 0 361096.97 367978.81 16197.37 o 7 11 0 28455.19 30661.25 2099.29 o 9 11 0 18824.34 19518.99 1581.63 o 11 11 0 6553.07 9034.47 1546.58 o 0 12 0 2658.97 -7995.26 7995.26 o 2 12 0 58088.44 57760.38 3747.96 o 4 12 0 8432.95 9386.77 1254.72 o 6 12 0 532297.44 540994.44 26911.36 o 8 12 0 12366.88 15262.18 1437.54 o 10 12 0 30990.31 33745.33 4405.54 o 1 13 0 20187.89 21133.03 3616.73 o 3 13 0 5136.87 7111.07 1589.54 o 5 13 0 154303.73 163476.31 8317.29 o 7 13 0 84852.43 90946.88 5060.98 o 9 13 0 30179.95 30199.55 2500.72 o 0 14 0 479.81 796.88 2723.00 o 2 14 0 179309.25 170012.45 8876.29 o 4 14 0 8944.40 7988.27 1878.31 o 6 14 0 6337.01 7315.24 1320.77 o 8 14 0 79054.84 87579.60 5796.28 o 1 15 0 128901.03 126545.52 6838.30 o 3 15 0 27697.13 30023.03 2237.82 o 5 15 0 61499.21 64163.75 6047.65 o 7 15 0 85191.18 83726.09 6641.90 o 0 16 0 23540.97 20972.64 2353.10 o 2 16 0 16088.59 16127.22 2506.66 o 4 16 0 3980.96 2954.59 1177.44 o 6 16 0 18865.72 17921.68 2260.33 o 1 17 0 32440.73 30584.04 2352.15 o 3 17 0 12556.47 10858.18 4053.70 o 5 17 0 6284.73 6782.97 2611.44 o 0 18 0 16648.08 16074.65 2110.37 o 2 18 0 16648.87 16036.66 1459.72 o -13 1 1 18362.10 18315.84 1662.65 o -11 1 1 36886.38 37731.63 2391.13 o -9 1 1 4299.10 4511.76 821.88 o -7 1 1 229814.67 231104.98 11901.18 o -5 1 1 109962.49 112096.71 5043.92 o -3 1 1 209004.31 215924.72 9595.13 o 3 1 1 605137.81 612085.25 26691.73 o 5 1 1 39710.28 39678.05 1921.37 o 7 1 1 38803.33 38152.32 1897.92 o 9 1 1 229699.91 232158.34 12054.20 o 11 1 1 56157.16 54655.42 3242.34 o 13 1 1 124116.08 120435.45 6590.93 o -14 2 1 4434.03 4154.62 970.39 o -12 2 1 165213.89 171900.94 9127.38 o -10 2 1 5545.53 4850.62 914.14 o -8 2 1 341747.06 363291.38 18599.61 o -6 2 1 174759.75 182318.42 8178.01 o -4 2 1 31104.68 31606.31 1572.30 o -2 2 1 28691.94 29412.90 1236.33 o 2 2 1 36795.01 43693.00 1825.42 o 4 2 1 670031.00 693561.31 30293.60 o 6 2 1 79155.32 86149.60 3972.80 o 8 2 1 180359.83 168408.97 8822.15 o 10 2 1 81288.26 78636.38 4406.81 o 12 2 1 30000.95 30934.26 2182.38 o 14 2 1 2455.57 2170.11 901.10 o -13 3 1 66844.85 66494.35 3875.41 o -11 3 1 228509.64 231471.95 12093.75 o -9 3 1 48.85 541.81 656.02 o -7 3 1 728.41 1473.89 411.79 o -5 3 1 396005.84 419764.06 18496.58 o -3 3 1 433434.25 468525.16 18413.20 o -1 3 1 3060.45 13000.48 3196.09 o 1 3 1 77666.00 61778.42 3101.00 o 3 3 1 697561.38 719607.13 28119.63 o 5 3 1 1201.79 1968.21 352.73 o 7 3 1 7568.46 9558.04 862.33 o 9 3 1 3394.97 3462.34 787.55 o 11 3 1 770175.63 735949.13 37387.54 o 13 3 1 4665.77 3744.51 917.14 o -14 4 1 2700.29 2404.32 907.78 o -12 4 1 100971.34 102193.21 5645.82 o -10 4 1 74157.20 77189.91 4337.48 o -8 4 1 111.15 824.19 468.17 o -6 4 1 1877.31 3204.88 494.19 o -4 4 1 82313.38 85196.41 3504.34 o -2 4 1 2695.59 9304.01 2204.62 o 0 4 1 10989.20 12771.09 812.11 o 2 4 1 267635.34 262721.53 10415.23 o 4 4 1 263975.03 261111.88 10341.08 o 6 4 1 80315.55 81152.84 3789.60 o 8 4 1 160575.47 161280.45 7338.07 o 10 4 1 226115.48 226399.52 11826.95 o 12 4 1 105645.76 110409.74 6074.09 o 14 4 1 8145.92 7574.15 1172.44 o -13 5 1 12592.95 13758.02 1441.99 o -11 5 1 36466.10 35798.97 2336.72 o -9 5 1 106200.95 113987.42 6179.80 o -7 5 1 1513.75 2901.74 800.30 o -5 5 1 92675.24 102967.44 4226.53 o -3 5 1 68475.71 70558.73 2962.97 o -1 5 1 2230.63 4123.71 1202.21 o 1 5 1 1102252.88 1076597.38 50328.96 o 3 5 1 144914.64 153264.44 6181.52 o 5 5 1 8382.95 9924.52 1119.38 o 7 5 1 1425182.88 1388506.88 61030.04 o 9 5 1 478.98 660.00 703.49 o 11 5 1 18051.78 19492.65 2157.60 o 13 5 1 279.30 371.15 810.10 o -12 6 1 583.86 371.63 748.14 o -10 6 1 416402.13 441509.63 22630.92 o -8 6 1 120750.51 129493.91 6004.60 o -6 6 1 15123.71 14975.94 872.86 o -4 6 1 70181.14 73199.58 3090.70 o -2 6 1 166937.58 180987.08 7982.13 o 0 6 1 62302.00 62865.79 2759.24 o 2 6 1 1190668.88 1068180.75 93715.10 o 4 6 1 19318.28 21504.30 1100.91 o 6 6 1 330633.19 344905.75 15361.14 o 8 6 1 140516.28 139735.97 6462.51 o 10 6 1 1690.09 1060.47 768.14 o 12 6 1 1975.78 2827.34 908.39 o -13 7 1 250.61 101.05 1031.37 o -11 7 1 86513.32 85166.68 4807.82 o -9 7 1 28441.65 30955.09 2148.60 o -7 7 1 476804.78 474685.69 21059.65 o -5 7 1 148146.84 157095.91 6380.43 o -3 7 1 170651.70 160449.52 6562.39 o -1 7 1 1439479.13 1322846.50 71510.45 o 1 7 1 104208.63 99922.47 4222.03 o 3 7 1 113834.58 112535.84 4709.82 o 5 7 1 129396.06 140762.55 6506.16 o 7 7 1 99929.48 100482.88 4754.45 o 9 7 1 87503.55 86509.80 4880.44 o 11 7 1 1191.68 1460.80 828.74 o 13 7 1 70453.96 73571.26 5090.92 o -12 8 1 14237.76 16649.80 1922.49 o -10 8 1 49151.25 49032.19 3016.10 o -8 8 1 12811.47 15139.57 1114.30 o -6 8 1 460331.97 468737.84 20804.84 o -4 8 1 3719.97 2472.80 457.48 o -2 8 1 1292112.13 1245179.63 52892.38 o 0 8 1 29157.13 28622.39 3003.21 o 2 8 1 267445.00 258203.09 15240.26 o 4 8 1 24806.82 26910.05 1855.42 o 6 8 1 283472.81 295093.56 13247.09 o 8 8 1 1908.45 2078.44 569.96 o 10 8 1 23.58 507.82 940.51 o 12 8 1 105.03 155.83 939.58 o -11 9 1 74407.26 74984.05 5102.23 o -9 9 1 1051.36 719.37 612.48 o -7 9 1 2585.00 4584.52 733.33 o -5 9 1 28107.30 28882.46 2372.00 o -3 9 1 184.56 1288.80 788.60 o -1 9 1 4563.61 3667.18 619.92 o 1 9 1 114174.48 111075.79 6778.25 o 3 9 1 272596.47 262812.69 11171.13 o 5 9 1 515278.03 515729.78 20601.32 o 7 9 1 4556.76 6282.76 1414.28 o 9 9 1 275429.78 283858.84 14325.30 o 11 9 1 51734.10 52789.78 3856.90 o -12 10 1 989.18 861.54 1018.60 o -10 10 1 2658.69 3556.59 1144.11 o -8 10 1 70627.08 72746.35 4008.70 o -6 10 1 54613.45 55379.71 3189.66 o -4 10 1 218136.66 208349.25 10649.53 o -2 10 1 40463.15 41376.98 2027.08 o 0 10 1 300305.25 287888.09 28369.17 o 2 10 1 1841.82 2272.35 460.51 o 4 10 1 5506.82 6663.81 2054.03 o 6 10 1 27879.87 30268.06 2041.84 o 8 10 1 828.90 1051.14 637.43 o 10 10 1 119062.94 122835.73 7966.30 o 12 10 1 51415.73 51409.40 3882.99 o -11 11 1 6852.62 10406.91 2069.53 o -9 11 1 1391.10 2321.34 720.21 o -7 11 1 2246.97 2453.65 1657.65 o -5 11 1 191910.09 198758.36 8944.39 o -3 11 1 153553.39 160032.52 7325.29 o -1 11 1 385.08 2.92 425.87 o 1 11 1 11846.12 12862.52 1415.34 o 3 11 1 60590.23 59268.69 3047.22 o 5 11 1 5584.63 7099.37 962.71 o 7 11 1 151710.91 157412.95 8228.56 o 9 11 1 458.19 -34.80 669.83 o 11 11 1 7250.17 11066.75 3947.27 o -10 12 1 5281.63 6381.58 1379.91 o -8 12 1 14461.38 16571.92 1493.53 o -6 12 1 13051.76 14308.12 1338.78 o -4 12 1 416597.06 425413.69 18650.18 o -2 12 1 53188.46 54191.69 3318.86 o 0 12 1 2109.20 1266.14 918.04 o 2 12 1 75194.40 78439.77 3989.46 o 4 12 1 20379.84 21037.19 1339.46 o 6 12 1 336030.69 337912.88 17075.90 o 8 12 1 13862.96 14879.44 1854.03 o 10 12 1 732.69 1358.35 1192.78 o -9 13 1 31615.37 33757.92 2259.06 o -7 13 1 208702.28 214208.55 11043.10 o -5 13 1 312.71 249.00 806.21 o -3 13 1 77932.30 77647.16 4375.00 o -1 13 1 488860.97 439269.34 21409.22 o 1 13 1 8742.39 8025.56 1626.50 o 3 13 1 346192.97 364344.25 15983.96 o 5 13 1 386723.09 410995.84 18019.78 o 7 13 1 292.77 1733.44 943.38 o 9 13 1 4553.52 5955.04 1208.92 o -8 14 1 71928.11 73965.37 5916.86 o -6 14 1 306942.63 323661.38 19174.83 o -4 14 1 23441.38 24879.64 2405.17 o -2 14 1 689953.44 659361.25 31907.26 o 0 14 1 92612.72 94590.43 5568.07 o 2 14 1 86513.22 86042.43 4996.44 o 4 14 1 4514.73 3350.82 1111.78 o 6 14 1 215097.00 221262.86 13420.44 o 8 14 1 12828.08 15099.08 1765.77 o -7 15 1 60312.34 63296.02 5283.96 o -5 15 1 11859.81 14264.71 2567.55 o -3 15 1 2367.13 949.93 2052.00 o -1 15 1 65163.50 67149.95 5428.00 o 1 15 1 95551.09 101890.24 8530.54 o 3 15 1 115993.52 111655.16 6115.46 o 5 15 1 165700.80 164241.98 11976.81 o 7 15 1 140582.52 143221.45 9046.44 o -6 16 1 32145.48 32661.34 3518.50 o -4 16 1 1912.87 310.40 1208.75 o -2 16 1 42378.90 42237.26 2974.64 o 0 16 1 2282.55 1729.81 707.12 o 2 16 1 397794.34 384418.16 19081.17 o 4 16 1 4474.21 3384.49 994.21 o 6 16 1 82863.85 80164.77 7699.01 o -5 17 1 52263.89 53842.98 5486.23 o -3 17 1 25473.03 23106.05 2772.90 o -1 17 1 4677.43 3478.48 1019.79 o 1 17 1 107838.18 106978.92 6387.90 o 3 17 1 207.49 182.96 848.54 o 5 17 1 22099.98 20277.10 2439.54 o -2 18 1 2725.34 2588.96 780.56 o 0 18 1 2280.07 3460.45 1629.41 o 2 18 1 34.01 -416.23 773.56 o -14 0 2 34865.27 34021.49 3269.24 o -12 0 2 3699.81 4000.47 1224.89 o -10 0 2 59646.77 60581.07 4946.70 o -8 0 2 3425668.50 3307801.00 235489.30 o -6 0 2 118835.45 114756.73 5200.99 o -4 0 2 51445.38 55941.78 2570.39 o -2 0 2 488735.19 454202.03 20123.02 o 2 0 2 251322.42 240541.64 13472.09 o 4 0 2 672871.19 670666.38 37314.90 o 6 0 2 1622.53 2265.16 522.70 o 8 0 2 1182904.38 1158297.63 82722.90 o 10 0 2 821.00 704.12 1371.56 o 12 0 2 3148.58 2728.63 1067.19 o 14 0 2 110102.36 108425.98 8533.38 o -13 1 2 78911.66 81756.70 4640.05 o -11 1 2 26343.96 28043.90 1903.36 o -9 1 2 691422.06 696569.81 35359.85 o -7 1 2 256580.14 258556.23 9775.26 o -5 1 2 374954.25 395543.81 20086.88 o -3 1 2 49313.21 49909.89 2299.66 o 3 1 2 842374.88 813685.44 31800.13 o 5 1 2 173088.97 175820.53 7796.65 o 7 1 2 11189.19 11123.05 1496.10 o 9 1 2 332392.78 342901.81 17604.82 o 11 1 2 62184.86 64126.57 3730.00 o 13 1 2 10760.19 8864.38 1170.95 o -14 2 2 6039.75 5631.25 1009.30 o -12 2 2 128890.85 131854.38 7114.12 o -10 2 2 7904.19 9073.51 1070.91 o -8 2 2 149502.09 156267.48 8211.95 o -6 2 2 663678.13 698155.81 30698.17 o -4 2 2 1299079.75 1322699.13 51901.99 o -2 2 2 5763.94 8824.38 462.38 o 2 2 2 38645.50 35063.27 1278.43 o 4 2 2 522824.06 509571.22 32426.30 o 6 2 2 287288.03 284926.63 12670.09 o 8 2 2 3272.04 2870.77 715.04 o 10 2 2 6104.22 6056.02 944.16 o 12 2 2 79887.06 78801.26 4457.09 o 14 2 2 16055.73 17209.17 1830.27 o -13 3 2 3958.74 4411.29 1230.99 o -11 3 2 16856.11 15630.60 1417.23 o -9 3 2 39673.84 43261.28 2619.40 o -7 3 2 90702.91 90273.89 4197.37 o -5 3 2 473223.13 486126.34 21388.98 o -3 3 2 20714.07 24175.69 1086.13 o -1 3 2 195386.64 174916.61 7886.26 o 1 3 2 297632.66 286728.66 24040.27 o 3 3 2 68723.13 84010.65 2974.57 o 5 3 2 224833.55 205981.22 8154.40 o 7 3 2 81722.56 88329.09 4129.82 o 9 3 2 28597.91 30335.84 2052.41 o 11 3 2 28512.81 28335.22 1999.90 o 13 3 2 111657.16 109289.42 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