#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/12/2231241.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_2231241_Fobs loop_ _publ_author_name 'Xu, Lan-Ping' 'Zhao, Wen-Na' 'Han, Lei' _publ_section_title ; Bis(dimethylammonium) 2,2'-(1,3,6,8-tetraoxo-2,7-diazapyrene-2,7-diyl)diacetate ; _journal_coeditor_code OM2439 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1971 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.361 _cell_angle_beta 91.512 _cell_angle_gamma 99.789 _cell_length_a 4.8119 _cell_length_b 8.9009 _cell_length_c 12.6404 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file om2439Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.21 _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 27.72 21.09 0.33 o 2 0 0 4.54 4.14 0.42 o 3 0 0 118.87 131.30 2.17 o 4 0 0 6.83 5.44 1.01 o 5 0 0 7.45 6.48 0.88 o 6 0 0 82.16 82.57 6.25 o -6 1 0 152.10 149.57 10.41 o -5 1 0 79.26 77.31 2.01 o -4 1 0 47.27 47.21 1.62 o -3 1 0 33.28 30.48 1.26 o -2 1 0 8.85 9.31 0.28 o -1 1 0 683.47 713.79 15.57 o 1 1 0 36.87 24.00 0.47 o 2 1 0 48.22 41.59 1.09 o 3 1 0 180.83 188.02 2.85 o 4 1 0 108.04 108.58 1.90 o 5 1 0 17.82 16.75 1.87 o 6 1 0 63.65 59.42 4.44 o -6 2 0 6.50 7.24 1.54 o -5 2 0 2.48 1.90 0.98 o -4 2 0 1.22 1.21 0.35 o -3 2 0 119.61 134.16 2.43 o -2 2 0 65.27 52.40 1.42 o -1 2 0 2.59 3.04 0.29 o 1 2 0 325.27 333.96 3.65 o 2 2 0 83.61 78.92 1.81 o 3 2 0 317.18 377.51 10.20 o 4 2 0 41.87 38.09 1.51 o 5 2 0 85.84 93.86 3.56 o -6 3 0 2.62 2.16 1.09 o -5 3 0 40.34 40.69 1.51 o -4 3 0 8.39 9.40 1.00 o -3 3 0 386.56 430.36 9.26 o -2 3 0 433.31 424.84 3.83 o -1 3 0 112.60 142.38 2.72 o 0 3 0 334.81 299.39 2.44 o 1 3 0 175.83 186.43 1.62 o 2 3 0 57.31 51.52 2.54 o 3 3 0 173.94 174.89 5.04 o 4 3 0 20.32 21.73 1.48 o 5 3 0 48.34 50.85 3.11 o -6 4 0 41.60 42.53 2.41 o -5 4 0 14.91 12.84 0.85 o -4 4 0 38.70 33.60 1.37 o -3 4 0 4.10 2.78 0.40 o -2 4 0 222.91 247.28 3.62 o -1 4 0 27.24 35.58 0.98 o 0 4 0 76.89 82.84 1.01 o 1 4 0 58.53 56.69 1.26 o 2 4 0 361.56 349.62 4.57 o 3 4 0 1.11 1.85 0.53 o 4 4 0 0.15 0.39 0.51 o -6 5 0 61.61 56.79 3.17 o -5 5 0 59.56 58.65 1.71 o -4 5 0 149.74 150.70 2.40 o -3 5 0 34.11 32.20 1.94 o -2 5 0 30.14 36.89 1.48 o -1 5 0 113.70 109.01 1.83 o 0 5 0 646.17 699.37 8.81 o 1 5 0 9.79 6.63 0.81 o 2 5 0 60.38 57.09 1.31 o 3 5 0 80.82 73.39 1.63 o -5 6 0 30.38 30.47 1.33 o -4 6 0 0.01 0.42 0.59 o -3 6 0 349.96 373.06 7.52 o -2 6 0 22.43 20.02 1.27 o -1 6 0 13.82 16.44 1.02 o 0 6 0 71.85 69.89 1.62 o 1 6 0 148.13 134.90 2.73 o 2 6 0 542.91 528.68 9.81 o -5 7 0 1.56 1.99 0.97 o -4 7 0 21.93 19.55 1.04 o -3 7 0 522.41 542.03 4.92 o -2 7 0 110.94 108.41 2.62 o -1 7 0 39.36 42.96 2.20 o 0 7 0 3.01 3.40 0.41 o 1 7 0 30.48 30.00 1.00 o 2 7 0 2.41 1.63 0.36 o -5 8 0 29.07 31.36 2.03 o -4 8 0 57.19 57.82 1.71 o -3 8 0 87.50 91.22 3.64 o -2 8 0 231.93 221.11 4.54 o -1 8 0 147.80 129.59 1.88 o 0 8 0 34.04 25.71 1.68 o -4 9 0 11.39 12.91 1.78 o -3 9 0 1.16 1.00 0.51 o -2 9 0 17.17 20.97 4.32 o -1 9 0 3.77 6.73 0.56 o 0 9 0 233.54 220.24 3.74 o 1 9 0 0.46 0.45 0.39 o -4 10 0 2.00 2.70 1.22 o -3 10 0 0.73 0.51 0.44 o -2 10 0 63.73 57.51 1.56 o -1 10 0 38.09 34.40 1.84 o 0 10 0 37.95 39.96 1.81 o -2 11 0 4.58 5.58 1.27 o -1 11 0 16.21 17.68 2.81 o 0 11 0 0.68 0.69 0.60 o 0 -11 1 8.15 8.81 1.63 o 1 -11 1 4.20 2.99 1.75 o 2 -11 1 27.76 22.85 3.56 o -1 -10 1 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38.96 1.40 o 1 -5 1 1329.98 1470.21 18.20 o 2 -5 1 3.64 5.57 0.49 o 3 -5 1 18.78 19.75 1.37 o 4 -5 1 73.37 64.66 1.59 o 5 -5 1 1.30 1.41 0.49 o -4 -4 1 2.59 3.17 0.94 o -3 -4 1 1.86 1.51 0.78 o -2 -4 1 51.74 46.84 1.66 o -1 -4 1 3.00 2.43 0.22 o 0 -4 1 12.54 15.33 0.49 o 1 -4 1 138.20 160.07 1.79 o 2 -4 1 84.04 69.88 1.87 o 3 -4 1 15.65 15.05 1.24 o 4 -4 1 74.93 70.52 2.11 o 5 -4 1 63.12 67.45 1.89 o 6 -4 1 6.22 5.47 1.14 o -4 -3 1 19.27 17.90 1.33 o -3 -3 1 267.58 251.60 6.94 o -2 -3 1 133.33 141.48 3.02 o -1 -3 1 594.04 615.25 5.54 o 0 -3 1 518.78 486.54 2.71 o 1 -3 1 49.53 41.86 1.07 o 2 -3 1 453.93 467.00 3.10 o 4 -3 1 74.06 67.85 2.13 o 5 -3 1 26.69 28.66 1.78 o 6 -3 1 0.43 0.21 0.63 o -5 -2 1 3.44 2.11 1.57 o -4 -2 1 7.97 8.84 1.24 o -3 -2 1 88.16 96.87 3.65 o -2 -2 1 39.60 55.19 1.33 o -1 -2 1 1176.07 1042.10 10.20 o 0 -2 1 27.97 27.24 0.47 o 1 -2 1 0.52 0.54 0.12 o 2 -2 1 310.32 318.10 2.99 o 3 -2 1 490.62 524.82 9.64 o 4 -2 1 3.94 3.77 2.41 o 5 -2 1 1.54 1.50 0.59 o 6 -2 1 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19.93 19.25 3.08 o -6 -1 2 13.76 12.74 2.08 o -5 -1 2 2.14 2.28 0.53 o -4 -1 2 8.72 9.31 0.77 o -3 -1 2 109.32 114.64 2.00 o -2 -1 2 34.68 48.18 0.98 o -1 -1 2 1675.31 1770.29 17.71 o 0 -1 2 0.25 0.44 0.06 o 2 -1 2 121.30 117.84 1.56 o 3 -1 2 57.23 53.49 2.29 o 4 -1 2 58.30 61.14 1.70 o 5 -1 2 1.99 1.54 1.03 o 6 -1 2 251.63 258.57 17.47 o -6 0 2 8.54 6.61 1.24 o -5 0 2 409.56 422.53 16.63 o -4 0 2 18.50 20.66 1.43 o -3 0 2 0.54 0.10 0.15 o -2 0 2 29.84 27.53 0.71 o -1 0 2 1029.38 972.73 7.11 o 0 0 2 254.66 253.21 1.61 o 2 0 2 0.42 1.64 0.20 o 3 0 2 140.89 136.89 2.31 o 4 0 2 70.18 70.13 1.89 o 5 0 2 1.19 1.03 0.94 o 6 0 2 22.73 21.88 3.59 o -6 1 2 64.59 68.26 5.04 o -5 1 2 252.62 267.38 4.26 o -4 1 2 0.25 0.27 0.26 o -3 1 2 37.50 34.55 1.10 o -2 1 2 155.79 151.11 1.34 o -1 1 2 397.60 413.15 3.27 o 0 1 2 501.66 508.86 3.73 o 1 1 2 474.50 408.29 4.62 o 2 1 2 723.81 715.41 112.99 o 3 1 2 201.90 200.26 4.59 o 4 1 2 2.00 1.48 0.58 o 5 1 2 48.02 51.12 2.23 o -6 2 2 18.11 17.90 2.00 o -5 2 2 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