#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/20/01/2200124.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_2200124_Fobs loop_ _publ_author_name 'Stumpf, Thorsten' 'Bolte, Michael' _publ_section_title ; Tetraaquatrinitratoeuropium(III) dihydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i10 _journal_page_last i11 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.710 _cell_angle_beta 88.940 _cell_angle_gamma 69.290 _cell_length_a 6.7050 _cell_length_b 9.1400 _cell_length_c 11.6470 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.6919 _[local]_cod_data_source_file cf6039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ts2 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.48 _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' 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 0 0 5483.49 6404.08 69.73 o 2 0 0 5135.96 5451.55 65.17 o 3 0 0 572.08 529.03 10.63 o 4 0 0 93.34 114.52 6.35 o 5 0 0 3317.61 3325.74 49.93 o 6 0 0 63.81 64.13 8.13 o 7 0 0 1222.96 1195.21 24.64 o 8 0 0 1861.93 1881.91 34.78 o 9 0 0 12.46 14.51 19.92 o -8 1 0 293.74 290.03 14.02 o -7 1 0 2055.27 2034.12 52.89 o -6 1 0 8.92 12.52 6.94 o -5 1 0 2505.42 2486.29 36.89 o -4 1 0 589.27 611.07 13.07 o -3 1 0 268.38 264.80 7.82 o -2 1 0 27502.74 29872.31 334.18 o -1 1 0 4654.16 4826.99 54.35 o 0 1 0 9422.99 9748.04 162.00 o 1 1 0 13385.61 14347.29 262.23 o 2 1 0 129.47 162.48 5.49 o 3 1 0 17729.92 19655.72 205.49 o 4 1 0 264.11 257.33 6.79 o 5 1 0 1997.62 2051.32 27.70 o 6 1 0 1475.19 1486.31 31.29 o 7 1 0 99.53 88.63 10.69 o 8 1 0 2432.56 2405.03 46.83 o 9 1 0 369.94 365.28 19.72 o -8 2 0 65.60 84.70 23.14 o -7 2 0 948.82 955.40 25.12 o -6 2 0 306.32 326.95 11.39 o -5 2 0 1034.15 1079.74 19.92 o -4 2 0 11310.53 11375.38 145.74 o -3 2 0 531.73 555.70 10.47 o -2 2 0 10358.97 10820.07 116.32 o -1 2 0 3712.13 3529.08 43.72 o 0 2 0 235.48 276.48 7.56 o 1 2 0 8367.40 8497.67 109.70 o 2 2 0 49.84 59.74 4.87 o 3 2 0 4789.60 4622.64 44.94 o 4 2 0 4880.77 5068.51 60.85 o 5 2 0 33.48 50.75 5.88 o 6 2 0 3820.41 3911.14 52.61 o 7 2 0 479.08 485.96 14.10 o 8 2 0 730.29 721.01 20.84 o 9 2 0 1173.59 1143.73 28.14 o -7 3 0 230.64 253.21 17.61 o -6 3 0 1928.03 1938.93 34.42 o -5 3 0 512.59 522.36 14.82 o -4 3 0 2302.65 2283.11 38.01 o -3 3 0 3055.19 3117.20 48.86 o -2 3 0 2613.78 2584.28 33.49 o -1 3 0 29404.67 29135.52 357.08 o 0 3 0 13.66 20.32 5.00 o 1 3 0 8421.94 8243.79 134.06 o 2 3 0 365.78 336.39 10.08 o 3 3 0 10.86 24.10 4.48 o 4 3 0 2566.30 2602.33 29.85 o 5 3 0 10.98 24.39 5.08 o 6 3 0 1593.48 1612.20 30.47 o 7 3 0 2527.33 2566.99 37.04 o 8 3 0 6.22 3.82 9.24 o 9 3 0 1405.48 1478.99 41.72 o -7 4 0 3.85 23.31 22.33 o -6 4 0 1150.72 1132.33 24.11 o -5 4 0 677.84 685.97 21.62 o -4 4 0 114.41 117.25 9.24 o -3 4 0 3899.77 3749.24 57.74 o -2 4 0 76.14 78.83 6.97 o -1 4 0 10220.95 10086.90 116.27 o 0 4 0 10095.49 9555.04 110.38 o 1 4 0 485.86 449.70 10.89 o 2 4 0 12081.22 12116.61 153.90 o 3 4 0 390.64 423.12 9.55 o 4 4 0 1640.75 1653.88 21.57 o 5 4 0 595.10 607.52 12.04 o 6 4 0 161.57 171.02 9.63 o 7 4 0 3917.44 4052.29 72.27 o 8 4 0 82.58 90.36 9.53 o 9 4 0 1006.91 975.20 25.41 o -6 5 0 481.14 479.33 21.04 o -5 5 0 1856.50 1842.97 37.80 o -4 5 0 120.32 116.18 9.68 o -3 5 0 5115.38 4835.51 105.48 o -2 5 0 2259.90 2241.19 38.95 o -1 5 0 21.27 41.57 6.52 o 0 5 0 5057.82 4800.85 58.05 o 1 5 0 95.39 109.42 6.26 o 2 5 0 5870.92 5827.58 76.97 o 3 5 0 1735.75 1711.39 30.18 o 4 5 0 7.05 15.94 5.53 o 5 5 0 5416.20 5255.80 69.88 o 6 5 0 52.36 52.76 8.15 o 7 5 0 3041.66 3034.89 56.45 o 8 5 0 1417.69 1450.13 32.21 o 9 5 0 99.00 135.66 12.85 o -5 6 0 2143.07 2166.80 44.06 o -4 6 0 981.43 946.52 21.25 o -3 6 0 1467.62 1390.09 26.64 o -2 6 0 6923.31 6486.97 94.93 o -1 6 0 10.55 22.49 6.55 o 0 6 0 3731.37 3553.03 44.47 o 1 6 0 31.29 35.33 6.42 o 2 6 0 8.11 16.09 6.07 o 3 6 0 2608.45 2448.24 40.26 o 4 6 0 2.00 15.77 5.69 o 5 6 0 6057.29 5790.44 76.52 o 6 6 0 3413.39 3389.52 68.29 o 7 6 0 3.82 16.92 8.09 o 8 6 0 2205.61 2193.11 43.91 o 9 6 0 130.33 104.20 20.14 o -5 7 0 244.80 231.63 17.74 o -4 7 0 2046.53 2016.81 41.63 o -3 7 0 65.03 63.16 9.25 o -2 7 0 5008.04 4860.82 83.99 o -1 7 0 1337.89 1302.71 25.40 o 0 7 0 1133.68 1141.03 22.94 o 1 7 0 3108.07 3100.75 44.15 o 2 7 0 118.78 121.09 7.73 o 3 7 0 4127.86 4053.56 55.71 o 4 7 0 1116.43 1087.87 23.88 o 5 7 0 200.36 209.30 9.11 o 6 7 0 3982.36 3900.33 53.99 o 7 7 0 344.44 324.92 14.16 o 8 7 0 1034.50 1003.50 42.03 o 9 7 0 655.65 612.29 33.67 o -4 8 0 1707.78 1714.16 47.94 o -3 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1267.94 51.63 o 1 11 0 48.95 73.16 20.89 o 2 11 0 591.04 611.12 30.52 o 3 11 0 1874.93 1937.51 67.29 o 4 11 0 152.79 164.58 22.82 o 5 11 0 1401.50 1364.26 52.73 o 6 11 0 215.14 234.11 24.69 o -5 -11 1 386.58 376.17 28.20 o -4 -11 1 1801.94 1839.30 65.26 o -3 -11 1 30.41 43.33 19.00 o -2 -11 1 1292.05 1360.91 53.64 o -1 -11 1 514.69 494.79 31.49 o -7 -10 1 436.04 429.31 29.03 o -6 -10 1 1478.92 1490.66 55.98 o -5 -10 1 4.29 13.57 9.91 o -4 -10 1 1607.11 1592.96 29.42 o -3 -10 1 831.25 815.52 22.47 o -2 -10 1 320.57 356.19 15.61 o -1 -10 1 1710.28 1721.10 44.67 o 0 -10 1 96.73 112.93 20.85 o 1 -10 1 1217.16 1189.71 49.56 o -7 -9 1 16.89 17.46 16.86 o -6 -9 1 1940.53 1914.89 33.81 o -5 -9 1 537.28 534.32 15.27 o -4 -9 1 672.31 662.50 16.82 o -3 -9 1 1448.20 1429.14 26.93 o -2 -9 1 53.22 57.28 10.10 o -1 -9 1 2279.33 2325.63 45.55 o 0 -9 1 1395.84 1492.58 62.88 o 1 -9 1 290.12 323.20 18.78 o 2 -9 1 1402.97 1467.07 57.03 o -8 -8 1 1135.51 1095.18 32.81 o -7 -8 1 658.00 619.91 29.02 o -6 -8 1 738.60 705.52 17.27 o -5 -8 1 2523.38 2401.33 39.59 o -4 -8 1 34.14 39.64 9.41 o -3 -8 1 2697.68 2589.71 42.19 o -2 -8 1 749.99 772.36 17.76 o -1 -8 1 1237.29 1308.05 29.17 o 0 -8 1 2422.61 2473.55 47.46 o 1 -8 1 358.20 374.95 15.74 o 2 -8 1 1455.24 1456.60 33.31 o 3 -8 1 989.39 1041.83 34.36 o 4 -8 1 235.12 235.38 20.59 o -8 -7 1 525.93 498.20 29.29 o -7 -7 1 1089.27 1048.91 25.28 o -6 -7 1 1.62 13.17 7.62 o -5 -7 1 2110.40 2088.40 35.12 o -4 -7 1 1533.76 1521.62 31.65 o -3 -7 1 1863.96 1846.21 31.88 o -2 -7 1 3836.78 3691.69 51.40 o -1 -7 1 38.85 48.94 7.03 o 0 -7 1 2427.87 2446.44 41.08 o 1 -7 1 1612.97 1605.38 34.70 o 2 -7 1 582.17 628.04 19.65 o 3 -7 1 2083.23 2105.69 36.83 o 4 -7 1 23.60 34.59 11.53 o 5 -7 1 1023.95 966.19 44.40 o -9 -6 1 1250.03 1219.74 48.63 o -8 -6 1 71.95 81.92 13.47 o -7 -6 1 1572.88 1541.52 32.58 o -6 -6 1 368.55 368.65 17.57 o -5 -6 1 1477.06 1426.63 23.65 o -4 -6 1 2576.61 2801.59 194.13 o -3 -6 1 107.66 103.10 8.27 o -2 -6 1 4759.59 4498.01 61.01 o -1 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