#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:59 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017941.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_2017941_Fobs loop_ _publ_author_name 'Atria, Ana Mar\'ia' 'Morel, Mauricio' 'Garland, Maria Teresa' 'Baggio, Ricardo' _publ_section_title ; Bis(2,6-diamino-1H-purin-3-ium) di-\m-croconato-\k^3^O,O':O'';\k^3^O:O',O''-bis[tetraaqua(croconato-\k^2^O,O')neodymium(III)] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m17 _journal_page_last m21 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.133 _cell_angle_beta 69.418 _cell_angle_gamma 82.740 _cell_length_a 9.0999 _cell_length_b 9.5912 _cell_length_c 12.3272 _exptl_crystal_F_000 638.00 _reflns_d_resolution_high 0.7621 _cod_data_source_file mx3042Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AIMMNdCrocab1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.59 _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 16692.85 18345.55 205.92 o 2 0 0 7060.02 7266.34 94.72 o 3 0 0 10349.16 10465.89 112.47 o 4 0 0 6765.87 6364.08 74.66 o 5 0 0 8207.36 8129.80 107.15 o 6 0 0 1153.49 1052.07 28.64 o 7 0 0 2490.33 2500.23 50.29 o 8 0 0 1934.28 1825.14 52.24 o 9 0 0 1797.20 1881.16 56.02 o 10 0 0 569.79 592.37 36.81 o -10 1 0 903.10 1034.22 58.98 o -9 1 0 329.66 330.37 28.08 o -8 1 0 941.80 920.24 37.09 o -7 1 0 1313.85 1313.43 35.62 o -6 1 0 310.09 267.30 17.26 o -5 1 0 763.19 692.86 18.06 o -4 1 0 4452.39 4177.07 53.44 o -3 1 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