#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:51:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181303 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/81/2238170.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_2238170_Fobs loop_ _publ_author_name 'Cucciolito, Maria Elena' 'Panunzi, Barbara' 'Ruffo, Francesco' 'Tuzi, Angela' _publ_section_title ; Naphthalene-1,8-diamine--2-(pyrimidin-2-yl)-1H-perimidine (2/1) ; _journal_coeditor_code GO2093 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1133 _journal_page_last o1134 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.760 _cell_angle_gamma 90.000 _cell_length_a 17.0830 _cell_length_b 12.1390 _cell_length_c 13.5970 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8285 _cod_data_source_file go2093Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 353.28 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 3 0 0 21033.66 21706.15 414.47 o 4 0 0 8553.30 8562.44 146.51 o 5 0 0 7022.82 6632.83 109.17 o 6 0 0 4.97 16.02 8.60 o 7 0 0 22.53 12.75 8.52 o 8 0 0 0.02 5.53 11.19 o 9 0 0 3730.13 3964.71 80.08 o 10 0 0 807.54 830.86 29.09 o 11 0 0 34.65 28.39 30.33 o 12 0 0 9.09 -8.73 14.10 o 13 0 0 0.09 -15.86 22.89 o 14 0 0 195.51 221.84 26.82 o 15 0 0 6.02 -21.89 21.89 o 16 0 0 567.16 619.48 45.50 o 17 0 0 1930.06 1862.40 82.13 o 18 0 0 382.59 402.84 39.22 o 19 0 0 6.05 38.45 31.54 o 20 0 0 69.03 78.94 37.91 o 3 1 0 15300.68 14783.44 173.39 o 4 1 0 3130.27 3242.98 37.96 o 5 1 0 127.35 101.96 6.25 o 6 1 0 81.08 76.50 7.15 o 7 1 0 99.89 98.26 6.46 o 8 1 0 4117.73 4346.44 52.27 o 9 1 0 753.03 918.73 16.51 o 10 1 0 1737.36 1730.37 30.87 o 11 1 0 62.88 57.34 10.79 o 12 1 0 27.85 25.77 15.31 o 13 1 0 133.11 159.19 14.87 o 14 1 0 546.76 566.71 28.27 o 15 1 0 70.25 42.00 20.29 o 16 1 0 3.12 -7.25 18.36 o 17 1 0 38.07 39.18 24.37 o 18 1 0 31.12 102.05 24.76 o 19 1 0 103.99 45.21 25.00 o 20 1 0 88.13 122.98 47.63 o 0 2 0 21623.74 22798.30 706.41 o 1 2 0 209.21 204.72 10.66 o 2 2 0 258.56 210.73 8.35 o 3 2 0 9454.71 8795.57 136.00 o 4 2 0 386.33 381.38 9.08 o 5 2 0 1338.84 1311.28 18.45 o 6 2 0 127.25 126.25 7.24 o 7 2 0 1.71 13.08 10.62 o 8 2 0 1162.05 1225.04 23.58 o 9 2 0 107.45 112.21 9.91 o 10 2 0 38.58 47.88 10.93 o 11 2 0 28.47 40.97 10.57 o 12 2 0 194.78 230.29 14.12 o 13 2 0 176.69 199.89 17.48 o 14 2 0 0.30 12.05 15.05 o 15 2 0 449.59 494.61 29.05 o 16 2 0 9.75 75.19 52.02 o 17 2 0 99.50 62.03 26.96 o 18 2 0 83.42 110.81 32.89 o 19 2 0 0.48 -18.88 23.58 o 20 2 0 25.59 32.71 31.48 o 1 3 0 1412.96 1402.32 23.19 o 2 3 0 3865.24 3826.10 56.78 o 3 3 0 494.63 474.81 13.10 o 4 3 0 1700.24 1607.51 23.56 o 5 3 0 88.09 100.20 5.94 o 6 3 0 45.40 31.94 6.60 o 7 3 0 304.47 310.29 8.71 o 8 3 0 25.47 18.97 8.67 o 9 3 0 224.93 190.43 10.25 o 10 3 0 14.64 8.11 8.22 o 11 3 0 88.99 96.51 12.99 o 12 3 0 10.53 33.05 12.21 o 13 3 0 21.77 47.58 13.32 o 14 3 0 261.63 263.64 18.77 o 15 3 0 34.14 16.97 22.63 o 16 3 0 108.18 72.33 20.51 o 17 3 0 103.99 155.58 36.54 o 18 3 0 262.61 299.42 33.35 o 19 3 0 170.68 188.59 35.01 o 20 3 0 0.04 37.76 33.43 o 0 4 0 46.62 49.30 13.60 o 1 4 0 1459.46 1504.24 31.25 o 2 4 0 4011.56 4023.98 60.58 o 3 4 0 138.37 148.84 10.43 o 4 4 0 1957.11 1962.91 31.06 o 5 4 0 270.68 261.62 8.78 o 6 4 0 481.89 473.88 12.99 o 7 4 0 3.94 8.19 8.14 o 8 4 0 0.65 11.66 9.67 o 9 4 0 96.21 99.07 12.66 o 10 4 0 0.91 -12.43 12.43 o 11 4 0 539.63 605.42 20.39 o 12 4 0 56.12 56.16 17.58 o 13 4 0 83.52 47.33 20.12 o 14 4 0 274.09 286.90 32.12 o 15 4 0 5.71 29.55 20.04 o 16 4 0 3.91 25.54 23.78 o 17 4 0 139.44 79.91 30.06 o 18 4 0 4.18 21.64 24.97 o 19 4 0 3.59 -7.86 31.65 o 1 5 0 523.75 558.97 14.07 o 2 5 0 2836.11 2968.13 63.98 o 3 5 0 1961.11 2146.15 35.93 o 4 5 0 10.88 -7.98 9.51 o 5 5 0 3852.94 3906.76 55.14 o 6 5 0 32.81 25.79 12.95 o 7 5 0 55.42 60.32 10.14 o 8 5 0 13.19 1.84 9.06 o 9 5 0 166.71 143.05 11.40 o 10 5 0 325.15 341.53 14.92 o 11 5 0 2551.79 2500.84 46.64 o 12 5 0 2609.81 2580.77 48.61 o 13 5 0 1425.58 1513.98 45.39 o 14 5 0 294.47 300.49 24.74 o 15 5 0 307.27 325.72 26.95 o 16 5 0 286.85 293.02 27.19 o 17 5 0 1.06 20.90 23.65 o 18 5 0 26.23 24.81 21.86 o 19 5 0 2.57 33.89 29.63 o 0 6 0 230.09 228.15 17.18 o 1 6 0 761.70 792.25 19.42 o 2 6 0 2021.58 2138.16 44.18 o 3 6 0 896.20 1004.77 28.57 o 4 6 0 3.20 0.14 9.18 o 5 6 0 902.50 890.29 24.36 o 6 6 0 495.30 536.06 17.34 o 7 6 0 43.34 15.39 9.80 o 8 6 0 48.98 52.51 14.59 o 9 6 0 80.60 65.77 16.73 o 10 6 0 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23.53 o 13 10 0 8.12 67.23 41.37 o 14 10 0 0.07 7.33 31.15 o 15 10 0 9.85 -35.45 35.45 o 1 11 0 154.84 177.42 36.05 o 2 11 0 336.71 364.19 28.35 o 3 11 0 12.93 5.38 24.24 o 4 11 0 334.72 326.37 34.00 o 5 11 0 106.82 190.15 46.96 o 6 11 0 2.16 4.11 24.12 o 7 11 0 304.82 285.27 31.99 o 8 11 0 31.74 -7.06 19.93 o 9 11 0 203.49 248.29 42.55 o 10 11 0 35.49 22.83 40.13 o 11 11 0 13.41 29.35 25.21 o 12 11 0 2.99 18.43 25.90 o 13 11 0 29.89 29.65 31.50 o 0 12 0 17.23 -3.10 39.35 o 1 12 0 395.17 467.12 34.84 o 2 12 0 3.05 11.60 28.40 o 3 12 0 21.27 23.11 27.99 o 4 12 0 136.03 155.57 25.80 o 5 12 0 56.50 69.66 27.79 o 6 12 0 433.83 365.56 30.53 o 7 12 0 16.95 -12.80 28.55 o 8 12 0 0.61 -24.85 24.85 o 9 12 0 2.83 10.36 30.47 o 10 12 0 43.76 -39.73 39.73 o 11 12 0 28.53 6.30 26.27 o 1 13 0 26.57 9.52 36.74 o 2 13 0 6.58 21.30 29.72 o 3 13 0 8.94 17.77 30.61 o 4 13 0 182.77 135.94 31.80 o 5 13 0 46.11 16.35 25.33 o 6 13 0 7.84 29.87 31.31 o 7 13 0 38.75 66.84 29.89 o 8 13 0 0.01 15.88 34.18 o 9 13 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