#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207731.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_2207731_Fobs loop_ _publ_author_name 'Premkumar, Thattan' 'Govindarajan, Subbiah' 'Starosta, Wojciech' 'Leciejewicz, Janusz' _publ_section_title ; Diaquatetrakis(pyrazine-2-carboxylato-\k^2^O,N)thorium(IV) trihydrate ; _journal_coeditor_code BV6020 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m98 _journal_page_last m100 _journal_volume 62 _journal_year 2006 _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 95.700 _cell_angle_gamma 90.000 _cell_length_a 7.9080 _cell_length_b 18.0140 _cell_length_c 19.3910 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.7090 _[local]_cod_data_source_file bv6020Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Topyr in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 428.08 _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 18824.43 15562.35 805.06 o 4 0 0 23574.55 20996.26 1391.45 o 6 0 0 8782.60 8330.81 300.69 o 8 0 0 505.28 523.13 320.01 o 10 0 0 490.85 575.47 122.64 o 1 1 0 151670.25 153753.09 7564.68 o 2 1 0 214.73 179.96 98.93 o 3 1 0 32540.94 30231.41 2289.18 o 4 1 0 6577.63 6546.16 215.37 o 5 1 0 12403.30 12210.06 595.46 o 6 1 0 3766.54 3746.69 151.73 o 7 1 0 1502.06 1427.16 77.80 o 8 1 0 2699.98 3185.74 129.53 o 10 1 0 842.70 868.72 126.57 o 11 1 0 1233.61 1055.67 129.20 o 0 2 0 108319.52 98047.01 2946.61 o 2 2 0 13911.37 14528.08 869.92 o 3 2 0 10776.06 11575.74 721.65 o 4 2 0 5569.67 4735.39 138.02 o 5 2 0 7765.11 6829.45 576.03 o 6 2 0 3385.62 3969.27 142.48 o 7 2 0 7692.75 9045.86 354.85 o 9 2 0 3474.09 3498.69 157.72 o 10 2 0 439.92 490.39 126.34 o 11 2 0 1776.32 1375.74 133.42 o 1 3 0 41323.43 38618.88 2093.99 o 2 3 0 5708.97 5023.16 251.92 o 3 3 0 4518.37 4184.87 291.24 o 4 3 0 27472.54 26381.45 1060.06 o 5 3 0 890.09 653.26 38.39 o 6 3 0 16726.22 17540.79 384.77 o 8 3 0 12932.28 13145.05 459.91 o 9 3 0 368.91 387.46 379.23 o 10 3 0 6626.24 5583.09 217.69 o 0 4 0 2987.44 3055.46 222.83 o 1 4 0 2605.30 2470.70 99.99 o 2 4 0 1983.41 1933.14 65.69 o 3 4 0 23460.94 21856.80 1321.09 o 4 4 0 338.68 562.48 33.02 o 5 4 0 27426.75 28310.76 2850.48 o 6 4 0 244.03 364.43 68.02 o 7 4 0 28621.05 28093.01 518.46 o 9 4 0 10764.34 11256.09 476.55 o 1 5 0 14395.00 13879.11 713.12 o 2 5 0 10952.33 11502.63 676.71 o 3 5 0 3989.29 4246.93 422.55 o 4 5 0 26527.54 26521.59 1780.62 o 5 5 0 193.97 239.62 142.49 o 6 5 0 14552.77 15793.29 383.69 o 8 5 0 12654.97 12154.57 463.35 o 9 5 0 146.14 469.85 401.80 o 10 5 0 7103.96 5787.15 251.94 o 0 6 0 39247.02 33743.61 2060.87 o 1 6 0 2687.21 2400.81 334.29 o 2 6 0 1414.72 1440.62 119.79 o 3 6 0 12931.68 12735.00 400.53 o 4 6 0 10330.09 12741.71 227.27 o 5 6 0 16573.58 18518.24 371.01 o 6 6 0 71.59 108.25 71.68 o 7 6 0 7114.58 6689.72 316.30 o 9 6 0 7392.25 7648.91 294.61 o 1 7 0 64228.90 60074.47 4963.72 o 2 7 0 6575.07 5513.69 505.93 o 3 7 0 16863.19 18313.18 1397.99 o 4 7 0 4163.41 4345.92 350.17 o 5 7 0 4550.70 4750.00 179.05 o 6 7 0 10350.79 15441.06 414.58 o 8 7 0 7054.63 7265.90 260.88 o 10 7 0 1856.44 1897.83 129.01 o 0 8 0 93248.84 84904.27 5234.60 o 1 8 0 1258.91 1244.28 110.83 o 2 8 0 32195.85 30091.89 2375.24 o 3 8 0 3480.79 2725.70 199.31 o 4 8 0 20748.45 19884.42 1715.82 o 5 8 0 2240.53 2379.33 135.76 o 6 8 0 4406.23 5184.21 203.10 o 7 8 0 1353.85 1505.32 96.93 o 9 8 0 1006.16 1277.47 128.15 o 10 8 0 799.93 815.78 128.55 o 1 9 0 41187.26 44630.40 8550.99 o 2 9 0 560.80 647.84 53.71 o 3 9 0 26537.32 28853.40 4750.66 o 5 9 0 8391.57 12153.59 387.92 o 7 9 0 665.65 372.26 352.35 o 9 9 0 43.16 585.38 441.59 o 0 10 0 30089.09 27068.22 1627.77 o 2 10 0 45951.73 49950.24 13235.53 o 3 10 0 817.80 838.81 57.07 o 4 10 0 5666.89 6136.89 271.48 o 5 10 0 624.53 782.57 89.76 o 6 10 0 766.96 636.04 348.42 o 7 10 0 2112.97 2061.51 108.53 o 8 10 0 35.52 602.97 393.74 o 9 10 0 1255.89 1283.35 136.97 o 1 11 0 23227.37 24095.74 2750.38 o 2 11 0 4779.71 4635.35 367.00 o 3 11 0 14189.68 13149.84 387.21 o 4 11 0 1810.00 1905.38 91.92 o 5 11 0 886.44 704.21 380.95 o 6 11 0 6341.62 7021.94 292.22 o 8 11 0 5557.68 5710.96 315.21 o 9 11 0 84.61 500.99 441.16 o 0 12 0 2954.24 2568.57 205.23 o 1 12 0 2902.96 2349.13 333.37 o 2 12 0 6269.41 8091.98 282.37 o 3 12 0 6858.24 8317.67 343.39 o 4 12 0 1981.01 1981.25 98.33 o 5 12 0 8837.60 10247.27 426.32 o 7 12 0 12073.85 12645.66 496.16 o 9 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