#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013804.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_2013804_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Hydrogen bonding in nitroaniline analogues: 4-nitrobenzaldehyde hydrazone forms hydrogen-bonded sheets of R_4^4(26) rings ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o33 _journal_page_last o34 _journal_volume 60 _journal_year 2004 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.064 _cell_angle_gamma 90.000 _cell_length_a 3.7070 _cell_length_b 6.3963 _cell_length_c 15.4047 _exptl_crystal_F_000 172.00 _reflns_d_resolution_high 0.7734 _[local]_cod_data_source_file gg1201Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s9214' _shelx_refln_list_code 4 _shelx_f_calc_maximum 41.86 _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+1/2' loop_ _refln_index_h 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2 275.57 274.78 4.76 o 1 2 2 20.98 24.74 0.51 o 2 2 2 200.51 219.37 5.07 o 3 2 2 269.19 266.61 9.74 o 4 2 2 24.61 21.23 2.51 o -4 3 2 111.18 116.29 7.18 o -3 3 2 4.37 5.32 0.50 o -2 3 2 35.82 36.92 1.00 o -1 3 2 139.84 133.71 3.33 o 0 3 2 54.52 50.98 1.17 o 1 3 2 127.16 126.50 2.51 o 2 3 2 35.17 35.47 0.89 o 3 3 2 3.74 3.39 0.44 o 4 3 2 35.99 35.79 2.45 o -4 4 2 18.83 17.46 1.90 o -3 4 2 63.83 68.24 2.65 o -2 4 2 12.29 11.51 0.79 o -1 4 2 34.48 35.50 1.18 o 0 4 2 54.79 58.60 1.49 o 1 4 2 30.25 31.92 1.05 o 2 4 2 31.78 32.38 1.01 o 3 4 2 12.40 13.31 1.18 o 4 4 2 7.48 3.81 1.66 o -3 5 2 29.46 30.58 1.91 o -2 5 2 36.39 35.24 1.41 o -1 5 2 68.72 71.51 2.16 o 0 5 2 5.20 4.71 0.48 o 1 5 2 2.05 2.26 0.44 o 2 5 2 55.77 56.65 2.78 o 3 5 2 62.39 63.37 4.85 o -3 6 2 9.00 8.82 1.27 o -2 6 2 14.64 17.04 1.06 o -1 6 2 34.58 32.76 1.77 o 0 6 2 7.77 7.38 0.58 o 1 6 2 83.48 81.31 2.91 o 2 6 2 6.84 6.01 0.63 o 3 6 2 0.69 0.81 0.96 o -2 7 2 7.54 8.38 1.09 o -1 7 2 4.43 4.52 1.00 o 0 7 2 24.11 20.80 1.22 o 1 7 2 4.08 4.80 0.64 o 2 7 2 33.20 31.51 2.43 o -1 8 2 9.59 7.79 1.36 o 0 8 2 5.61 4.51 1.18 o 1 8 2 11.32 9.58 1.24 o -4 1 3 8.53 8.05 1.14 o -3 1 3 60.18 60.34 2.31 o -2 1 3 45.42 50.27 1.67 o -1 1 3 446.28 420.76 7.66 o 0 1 3 565.55 527.53 9.59 o 1 1 3 25.42 24.85 0.61 o 2 1 3 262.90 293.84 7.03 o 3 1 3 199.66 189.55 5.68 o 4 1 3 14.14 15.75 0.93 o -4 2 3 15.10 14.49 1.69 o -3 2 3 14.24 13.37 0.77 o -2 2 3 116.58 113.97 3.46 o -1 2 3 14.77 17.70 0.51 o 0 2 3 245.58 248.65 4.66 o 1 2 3 58.95 52.92 0.98 o 2 2 3 58.79 61.30 1.28 o 3 2 3 31.67 31.78 1.27 o 4 2 3 72.52 67.39 3.96 o -4 3 3 14.87 15.27 1.76 o -3 3 3 22.57 29.53 1.60 o -2 3 3 5.61 5.16 0.44 o -1 3 3 72.05 78.33 1.67 o 0 3 3 28.01 28.21 0.86 o 1 3 3 35.08 41.71 1.24 o 2 3 3 143.49 146.07 4.67 o 3 3 3 19.94 26.51 1.87 o 4 3 3 16.48 12.56 1.22 o -4 4 3 9.68 6.51 1.35 o -3 4 3 97.79 108.40 4.20 o -2 4 3 74.02 73.23 2.16 o -1 4 3 47.21 51.11 1.46 o 0 4 3 10.86 12.17 0.72 o 1 4 3 106.99 108.77 2.47 o 2 4 3 41.92 46.87 1.35 o 3 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191.85 7.18 o 4 1 4 7.57 7.13 0.72 o -4 2 4 18.84 20.08 1.60 o -3 2 4 36.42 37.29 1.72 o -2 2 4 136.76 147.59 3.94 o -1 2 4 132.05 140.52 2.48 o 0 2 4 50.27 48.36 1.07 o 1 2 4 237.29 241.88 5.12 o 2 2 4 7.97 8.72 0.44 o 3 2 4 65.10 64.90 2.42 o 4 2 4 107.53 101.63 5.01 o -4 3 4 62.69 70.00 4.32 o -3 3 4 248.85 252.28 7.59 o -2 3 4 15.69 14.31 0.67 o -1 3 4 29.48 29.73 0.69 o 0 3 4 13.33 12.81 0.46 o 1 3 4 53.49 46.70 1.17 o 2 3 4 21.39 24.73 0.80 o 3 3 4 11.42 9.68 2.17 o 4 3 4 11.23 9.16 1.00 o -4 4 4 20.48 18.61 2.51 o -3 4 4 73.16 80.41 2.92 o -2 4 4 216.10 223.01 4.77 o -1 4 4 105.23 103.76 2.18 o 0 4 4 25.68 25.58 0.83 o 1 4 4 33.74 34.87 1.59 o 2 4 4 23.63 28.15 1.25 o 3 4 4 6.14 6.21 1.91 o -3 5 4 3.75 5.06 0.77 o -2 5 4 256.90 281.33 7.04 o -1 5 4 261.51 271.87 6.21 o 0 5 4 20.88 17.60 0.90 o 1 5 4 33.81 35.36 2.02 o 2 5 4 0.82 1.31 0.38 o 3 5 4 31.96 29.12 2.41 o -3 6 4 47.18 44.88 2.95 o -2 6 4 17.29 19.60 1.13 o -1 6 4 6.72 6.42 0.79 o 0 6 4 90.43 94.22 3.74 o 1 6 4 2.41 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6 4.11 4.04 0.72 o -2 7 6 5.97 4.26 1.01 o -1 7 6 5.33 5.66 0.90 o 0 7 6 1.34 1.50 0.60 o 1 7 6 6.68 8.59 0.93 o -4 1 7 3.79 4.33 1.23 o -3 1 7 4.43 3.85 0.55 o -2 1 7 7.58 6.94 0.30 o -1 1 7 376.54 372.77 6.14 o 0 1 7 108.19 112.02 2.71 o 1 1 7 192.49 178.37 3.34 o 2 1 7 23.26 21.35 0.73 o 3 1 7 17.35 14.94 0.86 o 4 1 7 3.11 3.02 0.89 o -4 2 7 1.38 1.90 0.88 o -3 2 7 3.11 2.35 0.68 o -2 2 7 54.47 52.75 1.31 o -1 2 7 90.18 96.19 1.88 o 0 2 7 339.29 364.69 12.26 o 1 2 7 109.55 107.36 3.31 o 2 2 7 22.77 19.25 1.20 o 3 2 7 24.01 25.52 1.72 o 4 2 7 0.59 0.37 0.75 o -4 3 7 6.92 8.23 1.19 o -3 3 7 9.42 10.51 1.02 o -2 3 7 1.73 1.49 0.26 o -1 3 7 16.06 19.29 0.60 o 0 3 7 18.11 21.25 0.87 o 1 3 7 23.81 27.81 1.00 o 2 3 7 21.09 20.27 1.46 o 3 3 7 11.61 11.78 1.55 o -3 4 7 0.42 1.15 0.47 o -2 4 7 4.96 6.99 0.58 o -1 4 7 70.07 63.77 1.77 o 0 4 7 134.10 128.02 3.96 o 1 4 7 98.23 97.55 2.62 o 2 4 7 31.91 32.96 2.14 o 3 4 7 3.40 2.50 0.85 o -3 5 7 4.39 4.75 0.93 o -2 5 7 4.20 5.76 0.98 o -1 5 7 147.08 147.01 5.05 o 0 5 7 20.53 20.02 0.73 o 1 5 7 104.91 105.91 3.00 o 2 5 7 3.67 3.67 0.56 o 3 5 7 2.43 3.03 1.79 o -2 6 7 68.73 68.37 3.72 o -1 6 7 55.45 60.86 2.47 o 0 6 7 51.89 52.90 2.01 o 1 6 7 141.21 149.02 4.76 o 2 6 7 50.14 49.60 2.34 o -2 7 7 3.84 2.06 1.47 o -1 7 7 17.58 16.90 1.39 o 0 7 7 3.40 5.09 0.80 o 1 7 7 18.45 20.33 1.31 o -4 0 8 6.08 7.23 1.63 o -3 0 8 116.18 118.70 5.93 o -2 0 8 79.10 77.68 2.24 o -1 0 8 30.77 30.10 0.92 o 0 0 8 84.27 75.48 2.99 o 1 0 8 109.72 118.97 4.21 o 2 0 8 167.19 180.94 5.40 o 3 0 8 66.48 73.95 3.28 o 4 0 8 1.35 2.06 0.95 o -4 1 8 39.74 39.53 5.57 o -3 1 8 27.10 27.82 1.29 o -2 1 8 2.72 2.08 0.20 o -1 1 8 59.64 54.34 1.49 o 0 1 8 328.48 362.82 6.91 o 1 1 8 77.54 79.50 2.24 o 2 1 8 4.63 3.79 0.32 o 3 1 8 9.60 6.82 0.64 o 4 1 8 9.87 12.78 1.42 o -4 2 8 3.95 2.82 1.21 o -3 2 8 4.86 3.93 0.68 o -2 2 8 85.51 83.00 2.39 o -1 2 8 44.70 49.07 1.37 o 0 2 8 105.38 105.73 2.74 o 1 2 8 269.33 250.04 6.36 o 2 2 8 23.89 26.21 0.87 o 3 2 8 7.91 9.00 1.13 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