#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016259.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_2016259_Fobs loop_ _publ_author_name 'Portalone, Gustavo' 'Colapietro, Marcello' _publ_section_title ; Hydrogen-bonded supramolecular motifs in the 1:1 monohydrated molecular adduct of acetoguanaminium chloride with acetoguanamine and in 2,4,6-triaminopyrimidinediium dichloride dihydrate ; _journal_coeditor_code GZ3095 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o655 _journal_page_last o658 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.971 _cell_angle_beta 101.554 _cell_angle_gamma 104.252 _cell_length_a 7.3808 _cell_length_b 9.4538 _cell_length_c 10.3942 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gz3095Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Acetoguanaminium chloride monohydrate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.10 _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 0 475.59 481.73 3.55 o 2 0 0 1493.85 1501.20 10.96 o 3 0 0 15.24 14.58 0.23 o 4 0 0 1.42 1.47 0.17 o 5 0 0 125.75 128.89 1.15 o 6 0 0 0.49 0.31 0.28 o 7 0 0 51.27 49.70 0.71 o 8 0 0 37.60 37.34 0.62 o -8 1 0 12.85 14.50 0.38 o -7 1 0 1.74 2.51 0.26 o -6 1 0 114.29 114.20 1.08 o -5 1 0 0.22 0.26 0.19 o -4 1 0 851.49 908.40 6.70 o -3 1 0 3.55 2.95 0.14 o -2 1 0 4244.28 4446.64 21.55 o -1 1 0 173.79 194.57 1.41 o 0 1 0 641.75 663.38 4.68 o 1 1 0 854.74 831.56 5.83 o 2 1 0 580.30 586.65 4.40 o 3 1 0 3.70 3.42 0.15 o 4 1 0 3.04 2.64 0.16 o 5 1 0 0.15 0.04 0.78 o 6 1 0 11.15 10.32 0.32 o 7 1 0 2.22 2.17 0.27 o 8 1 0 0.70 0.75 0.26 o -8 2 0 41.01 38.34 0.63 o -7 2 0 9.37 10.25 0.32 o -6 2 0 52.33 56.17 0.61 o -5 2 0 37.85 33.61 0.47 o -4 2 0 987.67 932.92 6.79 o -3 2 0 51.22 40.62 0.51 o -2 2 0 929.66 835.06 6.42 o -1 2 0 1616.58 1675.85 11.58 o 0 2 0 991.86 1015.50 7.08 o 1 2 0 62.33 67.60 0.66 o 2 2 0 803.37 803.26 5.73 o 3 2 0 108.45 112.05 1.07 o 4 2 0 17.71 18.00 0.34 o 5 2 0 47.83 43.90 0.54 o 6 2 0 18.52 19.66 0.36 o 7 2 0 15.82 17.91 0.43 o -8 3 0 1.19 1.65 0.29 o -7 3 0 9.30 8.46 0.29 o -6 3 0 7.26 7.60 0.28 o -5 3 0 117.34 121.43 1.11 o -4 3 0 57.68 60.96 0.63 o -3 3 0 36.73 50.42 0.57 o -2 3 0 118.03 120.99 1.11 o -1 3 0 5738.09 5857.00 26.28 o 0 3 0 394.74 404.82 3.25 o 1 3 0 20.88 20.94 0.28 o 2 3 0 68.13 61.75 0.63 o 3 3 0 271.90 268.07 1.98 o 4 3 0 92.89 95.99 0.99 o 5 3 0 49.91 48.43 0.56 o 6 3 0 1.30 1.19 0.24 o 7 3 0 58.76 55.11 0.75 o -8 4 0 8.08 7.38 0.33 o -7 4 0 5.81 5.68 0.29 o -6 4 0 0.07 0.04 1.15 o -5 4 0 10.73 10.98 0.27 o -4 4 0 1.78 1.44 0.17 o -3 4 0 427.36 415.04 3.29 o -2 4 0 70.24 60.17 0.63 o -1 4 0 1040.58 1130.60 8.83 o 0 4 0 152.46 153.09 1.25 o 1 4 0 563.14 622.41 4.54 o 2 4 0 372.20 375.69 2.74 o 3 4 0 285.23 274.39 2.01 o 4 4 0 14.60 14.81 0.31 o 5 4 0 88.42 90.34 0.96 o 6 4 0 136.59 139.89 1.19 o -8 5 0 7.21 7.72 0.34 o -7 5 0 29.72 31.99 0.57 o -6 5 0 24.66 25.91 0.41 o -5 5 0 87.53 82.82 0.92 o -4 5 0 568.70 549.58 4.26 o -3 5 0 622.47 609.37 4.49 o -2 5 0 31.21 29.20 0.44 o -1 5 0 589.53 619.89 4.53 o 0 5 0 90.24 137.51 1.18 o 1 5 0 112.86 112.69 1.07 o 2 5 0 53.14 52.01 0.58 o 3 5 0 14.45 13.67 0.30 o 4 5 0 253.62 246.37 1.90 o 5 5 0 8.02 8.40 0.29 o 6 5 0 240.08 238.19 1.87 o -8 6 0 0.25 0.54 0.27 o -7 6 0 1.04 1.15 0.28 o -6 6 0 0.56 0.49 0.24 o -5 6 0 36.58 42.97 0.53 o -4 6 0 105.36 118.33 1.10 o -3 6 0 391.29 380.40 3.15 o -2 6 0 1040.18 1051.21 7.86 o -1 6 0 19.99 28.33 0.43 o 0 6 0 43.58 45.25 0.54 o 1 6 0 5.29 5.93 0.20 o 2 6 0 13.45 10.58 0.26 o 3 6 0 34.98 33.73 0.47 o 4 6 0 146.92 143.50 1.45 o 5 6 0 0.57 0.50 0.27 o -7 7 0 31.84 33.03 0.58 o -6 7 0 0.34 0.33 0.30 o -5 7 0 9.61 10.12 0.32 o -4 7 0 94.15 102.02 1.02 o -3 7 0 57.30 50.99 0.58 o -2 7 0 232.20 233.23 1.85 o -1 7 0 49.60 44.17 0.54 o 0 7 0 96.38 96.78 0.99 o 1 7 0 85.31 83.00 0.74 o 2 7 0 282.92 271.72 2.00 o 3 7 0 128.79 136.80 1.18 o 4 7 0 2.39 2.06 0.26 o 5 7 0 0.92 1.02 0.24 o -7 8 0 2.82 2.36 0.31 o -6 8 0 84.17 82.82 0.92 o -5 8 0 65.59 66.60 0.82 o -4 8 0 13.31 12.07 0.35 o -3 8 0 15.00 16.08 0.32 o -2 8 0 16.07 18.17 0.34 o -1 8 0 43.54 40.11 0.51 o 0 8 0 67.35 79.54 0.90 o 1 8 0 4.70 4.37 0.25 o 2 8 0 4.10 5.30 0.28 o 3 8 0 20.06 16.49 0.41 o -6 9 0 17.95 17.91 0.43 o -5 9 0 8.90 9.74 0.32 o -4 9 0 4.18 4.16 0.25 o -3 9 0 58.00 59.24 0.78 o -2 9 0 299.54 283.84 2.38 o -1 9 0 5.71 6.84 0.26 o 0 9 0 33.44 29.97 0.44 o 1 9 0 1.46 1.86 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9.30 0.31 o 7 -5 1 0.69 1.44 0.27 o -7 -4 1 192.04 178.57 1.62 o -6 -4 1 36.29 37.59 0.62 o -5 -4 1 141.61 140.37 1.20 o -4 -4 1 3.64 3.20 0.22 o -3 -4 1 19.12 22.44 0.38 o -2 -4 1 106.31 101.41 1.02 o -1 -4 1 341.45 317.09 2.52 o 0 -4 1 142.53 132.82 1.16 o 1 -4 1 17.89 21.12 0.28 o 2 -4 1 2.78 2.81 0.17 o 3 -4 1 851.32 772.64 5.62 o 4 -4 1 35.28 39.22 0.51 o 5 -4 1 28.62 32.34 0.46 o 6 -4 1 21.42 22.54 0.38 o 7 -4 1 18.48 18.17 0.43 o 8 -4 1 4.35 2.58 0.29 o -7 -3 1 11.08 11.59 0.34 o -6 -3 1 14.07 13.67 0.37 o -5 -3 1 84.89 88.43 0.95 o -4 -3 1 110.67 111.41 1.07 o -3 -3 1 334.08 310.29 2.49 o -2 -3 1 109.87 99.99 0.81 o -1 -3 1 95.35 95.99 0.79 o 0 -3 1 1011.88 1032.95 7.14 o 1 -3 1 328.53 367.90 2.71 o 2 -3 1 588.26 587.14 4.41 o 3 -3 1 589.39 565.80 4.32 o 4 -3 1 270.51 265.76 2.31 o 5 -3 1 62.22 58.77 0.62 o 6 -3 1 209.10 223.76 1.81 o 7 -3 1 6.95 7.16 0.32 o 8 -3 1 16.16 14.89 0.47 o -7 -2 1 10.61 11.79 0.35 o -6 -2 1 15.61 16.49 0.41 o -5 -2 1 2.99 5.26 0.23 o -4 -2 1 67.20 57.54 0.61 o -3 -2 1 4.61 4.72 0.18 o -2 -2 1 205.00 182.37 1.36 o -1 -2 1 325.88 252.43 1.93 o 0 -2 1 117.86 116.58 0.87 o 1 -2 1 304.58 277.07 2.02 o 2 -2 1 111.35 112.48 1.07 o 3 -2 1 81.40 64.48 0.65 o 4 -2 1 2268.31 2163.42 15.97 o 5 -2 1 1.29 1.86 0.19 o 6 -2 1 243.86 283.50 2.38 o 7 -2 1 0.19 0.38 0.24 o 8 -2 1 6.69 6.63 0.31 o -6 -1 1 185.49 193.16 1.68 o -5 -1 1 203.06 208.91 1.75 o -4 -1 1 26.02 35.75 0.48 o -3 -1 1 589.42 528.01 4.18 o -2 -1 1 5.60 1.89 0.14 o -1 -1 1 293.08 317.81 2.52 o 0 -1 1 2220.56 2283.43 11.58 o 1 -1 1 301.45 319.98 2.53 o 3 -1 1 218.13 181.00 1.63 o 4 -1 1 260.71 261.17 1.96 o 5 -1 1 0.86 1.10 0.19 o 6 -1 1 0.02 0.10 0.22 o 7 -1 1 13.12 14.42 0.38 o -8 0 1 43.15 39.09 0.63 o -7 0 1 0.81 0.67 0.23 o -6 0 1 128.02 124.34 1.13 o -5 0 1 94.15 94.02 0.98 o -4 0 1 1105.83 1010.36 7.71 o -3 0 1 21.10 24.20 0.30 o -2 0 1 1959.28 2118.55 14.88 o -1 0 1 0.25 0.53 0.09 o 0 0 1 1017.67 1023.89 6.46 o 1 0 1 195.31 203.98 1.73 o 2 0 1 464.25 467.64 3.49 o 3 0 1 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268.73 1.99 o 2 5 1 117.94 119.44 1.10 o 3 5 1 0.19 0.32 0.18 o 4 5 1 15.49 13.00 0.36 o 5 5 1 8.25 7.94 0.34 o 6 5 1 26.42 24.70 0.50 o -8 6 1 2.07 1.52 0.27 o -7 6 1 0.89 1.23 0.25 o -6 6 1 21.48 21.68 0.38 o -5 6 1 77.26 75.10 0.88 o -4 6 1 0.17 0.01 1.18 o -3 6 1 45.29 41.92 0.52 o -2 6 1 45.84 49.70 0.57 o -1 6 1 57.85 52.74 0.59 o 0 6 1 236.58 248.91 1.91 o 1 6 1 59.21 53.62 0.59 o 2 6 1 44.54 44.98 0.54 o 3 6 1 17.83 18.43 0.35 o 4 6 1 99.44 98.98 1.00 o 5 6 1 27.97 29.09 0.54 o -7 7 1 26.07 24.90 0.50 o -6 7 1 0.51 0.09 0.31 o -5 7 1 0.06 0.11 0.22 o -4 7 1 323.89 331.28 2.57 o -3 7 1 333.90 335.70 2.59 o -2 7 1 141.24 117.68 1.10 o -1 7 1 37.18 40.36 0.51 o 0 7 1 27.42 37.34 0.49 o 1 7 1 42.27 37.59 0.50 o 2 7 1 132.51 137.28 1.18 o 3 7 1 14.02 14.65 0.39 o 4 7 1 1.31 1.17 0.26 o -7 8 1 0.93 1.28 0.27 o -6 8 1 32.02 29.20 0.55 o -5 8 1 0.19 0.37 0.24 o -4 8 1 29.22 29.20 0.44 o -3 8 1 7.44 7.88 0.28 o -2 8 1 1.73 1.21 0.22 o -1 8 1 44.68 39.22 0.51 o 0 8 1 171.05 149.37 1.23 o 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