#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180839 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017099.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_2017099_Fobs loop_ _publ_author_name 'Orozco, Fabi\'an' 'Insuasty, Braulio' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; The 2:1 salt-type adduct formed between 6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dione and piperidine: sheets containing 20 independent hydrogen bonds ; _journal_coeditor_code GG3200 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o257 _journal_page_last o260 _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 87.815 _cell_angle_beta 74.095 _cell_angle_gamma 89.987 _cell_length_a 9.3287 _cell_length_b 13.1352 _cell_length_c 16.2814 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file gg3200Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FOL-E51 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.42 _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 2 0 0 62.20 48.84 3.84 o 3 0 0 268.76 241.06 7.87 o 4 0 0 999.06 959.82 18.50 o 5 0 0 996.80 1076.86 21.45 o 6 0 0 554.02 596.62 19.97 o 7 0 0 493.14 471.96 19.98 o 8 0 0 333.93 374.33 24.77 o 9 0 0 44.55 3.06 29.63 o 10 0 0 1.68 19.27 31.75 o 11 0 0 5.16 13.93 97.10 o -11 1 0 47.69 -18.69 58.97 o -10 1 0 88.93 47.94 32.80 o -9 1 0 59.79 51.68 26.03 o -8 1 0 115.66 173.51 31.82 o -7 1 0 0.45 5.36 14.84 o -6 1 0 405.27 397.36 16.83 o -5 1 0 198.27 176.21 9.98 o 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368.24 317.25 9.32 o 3 4 0 48.28 65.54 8.04 o 4 4 0 54.81 56.36 9.34 o 5 4 0 171.22 157.84 13.65 o 6 4 0 20.24 -14.31 21.42 o 7 4 0 40.76 19.12 16.63 o 8 4 0 30.77 63.66 23.75 o 9 4 0 1.73 9.25 35.09 o 10 4 0 6.06 36.63 37.10 o 11 4 0 2.25 8.99 104.89 o -11 5 0 184.37 88.97 74.36 o -10 5 0 350.53 303.74 52.37 o -9 5 0 9.90 7.16 42.99 o -8 5 0 1637.71 1814.22 60.26 o -7 5 0 108.85 64.17 20.99 o -6 5 0 58.15 49.86 14.25 o -5 5 0 0.12 16.44 9.96 o -4 5 0 962.84 957.59 22.96 o -3 5 0 676.36 676.58 16.45 o -2 5 0 829.81 832.65 16.84 o -1 5 0 66.17 54.64 9.17 o 0 5 0 125.12 126.57 6.99 o 1 5 0 1076.39 1103.46 18.17 o 2 5 0 27.15 15.10 7.87 o 3 5 0 47.26 15.20 6.56 o 4 5 0 9.36 29.03 9.95 o 5 5 0 237.81 221.54 16.74 o 6 5 0 135.87 88.98 20.22 o 7 5 0 145.92 78.12 27.88 o 8 5 0 10.95 -5.28 25.53 o 9 5 0 22.83 62.42 36.48 o 10 5 0 5.86 50.47 35.26 o 11 5 0 15.69 131.49 139.92 o -10 6 0 34.51 8.05 38.86 o -9 6 0 573.38 552.48 43.26 o -8 6 0 217.62 224.58 35.51 o -7 6 0 15.87 -5.83 20.53 o -6 6 0 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9 0 11.37 -25.15 22.61 o 6 9 0 5.03 -29.76 27.49 o 7 9 0 2.43 39.90 36.94 o 8 9 0 16.80 -16.86 38.59 o 9 9 0 1.84 53.13 45.36 o -9 10 0 7.97 -11.13 52.66 o -8 10 0 4.28 -9.77 38.33 o -7 10 0 175.46 235.18 47.34 o -6 10 0 25.39 -3.99 28.10 o -5 10 0 118.95 99.48 24.80 o -4 10 0 398.29 414.75 25.38 o -3 10 0 0.40 8.63 25.91 o -2 10 0 12.60 -22.51 15.01 o -1 10 0 355.02 393.10 22.99 o 0 10 0 3.06 9.98 10.84 o 1 10 0 140.91 173.39 15.21 o 2 10 0 222.05 221.19 15.21 o 3 10 0 518.64 491.05 30.98 o 4 10 0 31.24 -8.72 21.51 o 5 10 0 90.67 97.49 31.67 o 6 10 0 10.61 58.68 30.21 o 7 10 0 6.38 -31.19 43.17 o 8 10 0 9.34 -15.81 53.24 o 9 10 0 43.28 32.48 57.28 o -8 11 0 141.51 217.92 51.22 o -7 11 0 15.43 6.37 54.17 o -6 11 0 0.13 -50.95 33.97 o -5 11 0 0.78 -6.68 37.55 o -4 11 0 45.89 57.84 38.85 o -3 11 0 185.04 133.83 24.57 o -2 11 0 576.95 648.73 27.07 o -1 11 0 41.83 38.58 15.17 o 0 11 0 95.38 79.81 18.97 o 1 11 0 98.64 126.49 17.19 o 2 11 0 102.40 98.50 17.29 o 3 11 0 93.50 80.09 21.64 o 4 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