#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223013.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_2223013_Fobs loop_ _publ_author_name 'Raime, Nurul-Nadia' 'Adnan, Rohana' 'Rosli, Mohd Mustaqim' 'Fun, Hoong-Kun' _publ_section_title ; Poly[[diaqua(3-carboxy-5-nitrobenzoato)(\m-5-nitrobenzene-1,3-dicarboxylato)neodymium(III)] 2.5-hydrate] ; _journal_coeditor_code CI2868 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1108 _journal_page_last m1109 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.279 _cell_angle_beta 71.753 _cell_angle_gamma 66.046 _cell_length_a 9.5748 _cell_length_b 10.4634 _cell_length_c 13.3285 _exptl_crystal_F_000 636.00 _reflns_d_resolution_high 0.7330 _[local]_cod_data_source_file ci2868Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp73_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.33 _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 3 0 0 1466.59 1587.12 24.86 o 4 0 0 2117.75 2370.16 23.99 o 5 0 0 1730.68 1745.98 17.60 o 6 0 0 358.53 338.54 8.52 o 7 0 0 638.92 631.30 10.15 o 8 0 0 593.27 581.92 10.34 o 9 0 0 3815.58 3857.46 46.58 o 10 0 0 1664.81 1715.13 26.16 o 11 0 0 695.89 677.18 24.07 o -11 1 0 367.12 378.35 15.64 o -10 1 0 1226.73 1261.54 21.98 o -9 1 0 1045.89 1065.74 18.86 o -8 1 0 5.85 9.11 2.43 o -7 1 0 2516.60 2584.93 29.67 o -6 1 0 511.94 525.17 9.06 o -5 1 0 2079.23 2212.05 27.52 o -4 1 0 552.69 597.41 8.63 o -3 1 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3428.16 3490.11 55.44 o 2 9 0 3.46 6.35 1.93 o 3 9 0 3785.17 3711.92 41.73 o 4 9 0 922.92 946.70 15.73 o 5 9 0 1637.71 1639.80 22.83 o 6 9 0 3705.43 3720.52 54.70 o 7 9 0 11.49 10.50 3.64 o 8 9 0 3154.85 3019.33 48.33 o 9 9 0 1010.29 1011.44 23.97 o 10 9 0 1469.01 1386.69 29.93 o 11 9 0 789.48 769.13 31.77 o -4 10 0 2422.90 2454.78 70.89 o -3 10 0 1129.31 1108.31 27.82 o -2 10 0 558.11 553.84 15.24 o -1 10 0 1577.48 1508.05 27.38 o 0 10 0 1123.55 1119.07 26.40 o 1 10 0 1242.67 1280.86 28.22 o 2 10 0 1076.69 1019.84 16.94 o 3 10 0 1675.87 1648.46 29.32 o 4 10 0 209.99 224.64 7.85 o 5 10 0 2007.58 2017.15 28.98 o 6 10 0 1968.24 1944.84 28.49 o 7 10 0 59.96 66.48 6.52 o 8 10 0 3196.24 3040.82 50.79 o 9 10 0 27.73 34.49 5.76 o 10 10 0 1332.10 1316.98 29.55 o -3 11 0 315.03 305.45 19.93 o -2 11 0 1471.23 1442.56 33.79 o -1 11 0 855.25 801.57 22.70 o 0 11 0 1452.11 1506.41 33.23 o 1 11 0 1196.73 1193.04 48.64 o 2 11 0 2.00 5.50 3.40 o 3 11 0 2502.93 2477.40 40.13 o 4 11 0 611.77 596.52 23.04 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