#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013370.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_2013370_Fobs loop_ _publ_author_name 'Arranz Mascar\'os, Paloma' 'Cuesta Martos, Rafael' 'Glidewell, Christopher' 'Low, John N.' _publ_section_title ; Ammonium N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate monohydrate forms hydrogen-bonded bilayers ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o326 _journal_page_last o328 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.416 _cell_angle_beta 78.695 _cell_angle_gamma 70.527 _cell_length_a 7.2451 _cell_length_b 7.3772 _cell_length_c 11.1339 _exptl_crystal_F_000 276.00 _reflns_d_resolution_high 0.7710 _[local]_cod_data_source_file sk1636Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0234 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 55.81 _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 71.34 23.00 6.64 o 2 0 0 157.54 181.05 2.31 o 3 0 0 224.75 209.57 2.80 o 4 0 0 53.11 52.21 0.79 o 5 0 0 216.77 247.83 4.34 o 6 0 0 253.98 265.96 4.42 o 7 0 0 54.52 52.00 1.56 o 8 0 0 19.90 22.12 2.06 o -8 1 0 2.57 2.53 0.61 o -7 1 0 4.55 5.14 0.43 o -6 1 0 327.44 331.61 7.21 o -5 1 0 58.05 52.47 0.87 o -4 1 0 298.42 298.59 3.88 o -3 1 0 144.40 161.46 2.76 o -2 1 0 1023.93 995.83 16.68 o -1 1 0 359.41 365.29 6.87 o 0 1 0 1333.75 45.18 83.72 o 1 1 0 3115.13 469.23 73.23 o 2 1 0 1273.68 1176.20 22.88 o 3 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1.72 o -5 -5 1 23.93 21.49 0.62 o -4 -5 1 59.01 64.97 1.27 o -3 -5 1 281.76 248.12 4.18 o -2 -5 1 210.10 218.41 3.45 o -1 -5 1 66.44 68.71 1.34 o 0 -5 1 30.68 32.04 1.40 o 1 -5 1 183.27 200.86 3.29 o 2 -5 1 5.78 6.36 0.34 o 3 -5 1 117.92 113.20 4.25 o 4 -5 1 34.79 36.78 2.23 o 5 -5 1 1.80 2.43 0.59 o -9 -4 1 1.73 1.39 0.41 o -8 -4 1 0.56 0.53 0.43 o -7 -4 1 66.63 68.02 1.89 o -6 -4 1 192.21 185.80 4.81 o -5 -4 1 16.34 22.31 0.90 o -4 -4 1 47.86 48.32 0.97 o -3 -4 1 64.68 70.70 1.30 o -2 -4 1 658.18 648.78 9.81 o -1 -4 1 10.74 8.88 0.26 o 0 -4 1 68.93 71.93 1.33 o 1 -4 1 165.66 141.66 2.50 o 2 -4 1 264.58 273.30 4.88 o 3 -4 1 22.75 20.03 0.73 o 4 -4 1 25.61 25.71 1.14 o 5 -4 1 50.91 48.82 2.16 o 6 -4 1 40.12 43.56 2.36 o -9 -3 1 1.50 2.01 0.90 o -8 -3 1 23.21 21.96 1.02 o -7 -3 1 6.35 5.16 0.32 o -6 -3 1 21.55 25.69 0.66 o -5 -3 1 222.32 232.49 4.03 o -4 -3 1 393.58 431.68 6.33 o -3 -3 1 14.48 14.67 0.44 o -2 -3 1 13.69 18.84 0.41 o -1 -3 1 46.85 77.06 1.15 o 0 -3 1 753.47 760.86 11.27 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