#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236530.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_2236530_Fobs loop_ _publ_author_name 'Yu, Gang' _publ_section_title ; 2,6-Diaminopyridinium dihydrogen phosphate ; _journal_coeditor_code PK2425 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2751 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 70.811 _cell_angle_beta 74.980 _cell_angle_gamma 84.883 _cell_length_a 7.4821 _cell_length_b 8.1110 _cell_length_c 8.1790 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file pk2425Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P-1 R = 0.04' _shelx_refln_list_code 4 _shelx_f_calc_maximum 36.84 _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 68.62 81.01 0.79 o 2 0 0 594.16 497.51 7.14 o 3 0 0 25.04 33.46 0.34 o 4 0 0 35.96 43.92 0.40 o 5 0 0 2.10 2.27 0.17 o 6 0 0 21.75 20.18 0.46 o 7 0 0 17.76 18.81 0.46 o 8 0 0 61.24 64.67 2.08 o 9 0 0 0.98 1.53 0.66 o -9 1 0 4.64 3.93 0.97 o -8 1 0 21.96 23.15 1.06 o -7 1 0 1.64 1.19 0.22 o -6 1 0 59.48 59.73 1.03 o -5 1 0 12.52 10.62 0.41 o -4 1 0 82.35 88.74 0.49 o -3 1 0 147.64 173.12 1.22 o -2 1 0 617.61 498.19 6.98 o 2 1 0 832.64 705.08 13.92 o 3 1 0 118.28 145.38 1.06 o 4 1 0 75.33 84.18 0.80 o 5 1 0 63.39 72.43 0.71 o 6 1 0 3.49 3.50 0.23 o 7 1 0 55.65 57.50 1.03 o 8 1 0 27.10 26.84 1.09 o 9 1 0 13.54 12.55 1.28 o -9 2 0 11.03 8.29 2.51 o -8 2 0 13.19 12.04 1.11 o -7 2 0 61.44 63.95 1.00 o -6 2 0 2.79 2.27 0.28 o -5 2 0 0.49 0.57 0.12 o -4 2 0 68.55 82.82 0.78 o -3 2 0 160.91 178.14 1.29 o -1 2 0 762.39 611.29 6.77 o 1 2 0 704.61 626.59 11.91 o 2 2 0 6.41 10.11 0.19 o 3 2 0 39.14 39.63 0.42 o 4 2 0 2.42 0.81 0.08 o 5 2 0 47.75 49.48 0.55 o 6 2 0 0.61 0.56 0.11 o 7 2 0 53.42 52.81 1.06 o 8 2 0 50.79 52.47 1.91 o -8 3 0 29.68 26.03 1.17 o -7 3 0 63.69 64.23 1.23 o -6 3 0 33.03 32.25 0.89 o -5 3 0 9.87 11.24 0.45 o -4 3 0 0.13 0.15 0.13 o -3 3 0 250.33 305.16 1.76 o -2 3 0 45.54 47.00 0.58 o -1 3 0 27.99 24.41 0.33 o 0 3 0 97.43 89.20 0.74 o 1 3 0 299.11 329.33 2.74 o 2 3 0 15.44 18.86 0.22 o 3 3 0 14.20 12.61 0.32 o 4 3 0 110.48 111.32 0.76 o 5 3 0 63.66 65.60 0.60 o 6 3 0 4.07 4.72 0.37 o 7 3 0 21.38 19.59 0.57 o 8 3 0 25.85 23.44 1.35 o -8 4 0 29.65 27.69 2.47 o -7 4 0 100.64 103.96 2.86 o -6 4 0 66.32 72.36 1.30 o -5 4 0 50.37 54.88 0.89 o -4 4 0 6.36 5.15 0.17 o -3 4 0 0.00 0.24 0.13 o -2 4 0 0.43 1.20 0.11 o -1 4 0 51.07 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3 10 24.53 26.65 0.78 o 4 3 10 14.58 14.60 0.46 o 5 3 10 18.08 19.67 0.89 o 0 4 10 9.66 9.80 0.42 o 1 4 10 19.88 20.71 0.54 o 2 4 10 14.62 14.09 0.88 o 3 4 10 0.25 0.46 0.15 o 4 4 10 11.58 12.09 0.50 o 5 4 10 15.15 14.47 0.88 o 0 5 10 9.18 8.07 0.36 o 1 5 10 18.50 18.30 0.54 o 2 5 10 0.03 0.17 0.19 o 3 5 10 3.82 3.91 0.39 o 4 5 10 2.57 2.15 0.25 o 5 5 10 26.23 26.34 1.07 o 1 6 10 8.04 7.69 0.44 o 2 6 10 4.68 4.26 0.34 o 3 6 10 0.16 0.32 0.14 o 4 6 10 6.36 5.58 0.38 o