#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013856.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_2013856_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Hydrogen-bonded chains of rings in 3-iodobenzaldehyde 2,4-dinitrophenylhydrazone and 4-iodobenzaldehyde 2,4-dinitrophenylhydrazone, and a three-dimensional framework in 4-iodobenzaldehyde 4-nitrophenylhydrazone generated by the combination of N---H···O and C---H···O hydrogen bonds with iodo--nitro interactions ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o19 _journal_page_last o23 _journal_volume 60 _journal_year 2004 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.076 _cell_angle_gamma 90.000 _cell_length_a 4.9348 _cell_length_b 27.8250 _cell_length_c 10.3893 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.6618 _[local]_cod_data_source_file sk1680IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' js333' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.68 _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' 'x+1/2, y+1/2, z' 'x+1/2, -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 1 1 -15 0.79 6.52 23.44 o 3 1 -15 0.07 51.62 49.34 o 0 2 -15 0.68 7.83 38.71 o 2 2 -15 0.03 6.05 34.84 o 1 3 -15 0.94 70.53 34.22 o 3 3 -15 0.95 39.53 38.24 o 0 4 -15 0.12 28.29 37.50 o 2 4 -15 3.11 28.57 37.16 o 1 5 -15 0.27 28.34 38.24 o 3 5 -15 1.37 -39.14 39.14 o 0 6 -15 0.54 18.85 38.69 o 2 6 -15 2.62 -24.59 40.08 o 1 7 -15 0.16 -2.49 37.16 o 3 7 -15 1.28 -28.44 40.71 o 0 8 -15 0.24 -28.84 57.69 o 2 8 -15 1.20 -21.31 37.77 o 1 9 -15 0.03 -31.12 36.50 o 2 10 -15 0.72 -19.69 40.53 o 1 11 -15 0.00 12.23 40.24 o -2 0 -14 0.30 81.98 59.21 o 0 0 -14 13.27 -25.05 47.06 o 2 0 -14 0.31 34.16 48.58 o -1 1 -14 5.04 22.63 35.91 o 1 1 -14 1.64 9.92 27.68 o 3 1 -14 1.36 3.80 48.58 o 0 2 -14 8.18 0.07 37.23 o 2 2 -14 0.86 -7.22 26.20 o -1 3 -14 2.79 19.75 34.08 o 1 3 -14 1.07 -6.06 25.94 o 3 3 -14 1.22 1.50 34.05 o 0 4 -14 2.14 54.22 56.93 o 2 4 -14 3.97 8.79 34.54 o 4 4 -14 0.55 6.73 37.70 o -1 5 -14 3.94 0.89 33.52 o 1 5 -14 1.58 -7.26 30.15 o 3 5 -14 3.24 11.36 36.49 o 0 6 -14 1.02 1.40 34.88 o 2 6 -14 1.21 48.33 43.56 o 4 6 -14 1.15 -10.94 38.91 o -1 7 -14 4.49 24.29 38.11 o 1 7 -14 0.67 5.69 35.96 o 3 7 -14 0.40 -14.77 39.94 o 0 8 -14 0.17 -7.15 36.27 o 2 8 -14 0.61 8.41 38.31 o 4 8 -14 0.07 -15.62 37.35 o -1 9 -14 2.14 12.55 55.03 o 1 9 -14 0.53 3.61 39.62 o 3 9 -14 1.54 -38.01 40.55 o 0 10 -14 0.24 21.87 75.91 o 2 10 -14 2.02 78.18 43.48 o 4 10 -14 0.18 2.51 45.28 o -1 11 -14 1.62 -26.57 58.45 o 1 11 -14 0.19 17.91 61.48 o 3 11 -14 0.02 -11.85 43.08 o 0 12 -14 3.50 -16.05 39.43 o 2 12 -14 0.71 -13.22 40.75 o -1 13 -14 0.34 -24.29 53.89 o 1 13 -14 0.33 30.21 71.73 o 3 13 -14 0.14 26.02 42.55 o 0 14 -14 0.84 -1.79 41.39 o 2 14 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0.10 1.44 35.53 o 4 8 -13 0.90 -22.78 36.29 o -1 9 -13 2.01 -0.05 33.40 o 1 9 -13 3.08 -15.42 31.53 o 3 9 -13 3.00 -18.32 36.93 o -2 10 -13 1.29 9.07 35.87 o 0 10 -13 1.79 7.38 35.12 o 2 10 -13 0.14 -16.51 38.48 o 4 10 -13 0.72 6.98 38.63 o -1 11 -13 0.59 27.21 36.41 o 1 11 -13 0.78 -29.14 34.05 o 3 11 -13 0.31 33.38 37.56 o -2 12 -13 0.54 127.28 42.79 o 0 12 -13 2.43 -5.10 35.20 o 2 12 -13 0.37 29.32 38.79 o 4 12 -13 0.37 -35.38 35.38 o -1 13 -13 1.20 30.36 58.45 o 1 13 -13 1.02 -2.33 38.91 o 3 13 -13 2.44 -6.12 37.47 o -2 14 -13 1.82 15.94 60.72 o 0 14 -13 1.88 72.77 39.67 o 2 14 -13 1.57 53.18 39.43 o 4 14 -13 1.87 19.54 41.01 o -1 15 -13 0.36 3.04 62.24 o 1 15 -13 1.98 55.28 38.10 o 3 15 -13 2.12 90.20 41.16 o 0 16 -13 1.48 19.90 44.78 o 2 16 -13 2.85 -27.82 38.63 o 4 16 -13 0.65 -33.93 41.82 o -1 17 -13 0.06 33.40 56.93 o 1 17 -13 0.32 -8.58 39.45 o 3 17 -13 4.47 -26.60 42.11 o 0 18 -13 5.76 -33.15 36.76 o 2 18 -13 3.81 -42.13 42.13 o -1 19 -13 0.15 19.74 58.45 o 1 19 -13 0.34 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17.13 19.00 25.03 o 2 6 -12 6.66 22.48 23.69 o 4 6 -12 6.60 22.66 26.73 o -3 7 -12 0.81 20.30 34.84 o -1 7 -12 5.98 -11.30 30.82 o 1 7 -12 6.81 28.65 26.88 o 3 7 -12 2.71 -11.79 29.51 o 5 7 -12 0.43 -2.24 30.94 o -2 8 -12 0.81 3.18 34.37 o 0 8 -12 18.28 39.52 25.20 o 2 8 -12 10.28 -36.31 52.75 o 4 8 -12 3.67 17.41 30.43 o -3 9 -12 0.53 24.24 41.28 o -1 9 -12 1.05 40.89 33.07 o 1 9 -12 5.00 4.17 32.20 o 3 9 -12 3.33 0.04 34.71 o 5 9 -12 0.07 3.59 32.10 o -2 10 -12 2.07 -18.55 31.85 o 0 10 -12 15.39 10.49 25.34 o 2 10 -12 0.51 -0.35 33.83 o 4 10 -12 3.22 -6.80 30.37 o -3 11 -12 0.16 65.42 40.24 o -1 11 -12 5.70 19.00 32.27 o 1 11 -12 7.14 42.52 36.29 o 3 11 -12 2.71 -34.65 34.65 o 5 11 -12 0.49 31.05 34.88 o -2 12 -12 0.06 21.11 38.71 o 0 12 -12 12.92 43.24 35.87 o 2 12 -12 6.12 -23.63 31.85 o 4 12 -12 0.16 44.21 32.85 o -3 13 -12 0.18 17.90 40.78 o -1 13 -12 0.33 -13.03 32.81 o 1 13 -12 6.28 11.10 32.41 o 3 13 -12 0.92 2.09 33.74 o 5 13 -12 0.16 -5.45 31.86 o -2 14 -12 0.15 40.67 38.99 o 0 14 -12 2.22 -13.93 33.07 o 2 14 -12 3.35 31.68 55.79 o 4 14 -12 0.85 8.64 31.03 o -1 15 -12 0.00 79.70 57.69 o 1 15 -12 12.51 39.21 35.69 o 3 15 -12 1.31 -16.89 37.02 o 5 15 -12 2.82 -9.88 32.12 o -2 16 -12 0.77 95.64 59.97 o 0 16 -12 1.53 -35.73 35.73 o 2 16 -12 8.50 -1.26 36.49 o 4 16 -12 1.08 -9.36 33.16 o -1 17 -12 0.40 0.00 56.17 o 1 17 -12 2.19 29.77 37.83 o 3 17 -12 3.85 -17.39 37.61 o -2 18 -12 0.41 -43.27 48.58 o 0 18 -12 0.72 -36.51 36.62 o 2 18 -12 4.24 -6.34 38.64 o 4 18 -12 0.14 2.62 33.69 o -1 19 -12 2.20 -46.30 59.21 o 1 19 -12 0.92 -3.56 48.20 o 3 19 -12 18.53 -23.12 41.47 o -2 20 -12 2.10 40.23 56.93 o 0 20 -12 0.02 3.38 40.99 o 2 20 -12 2.01 -30.76 45.16 o 4 20 -12 9.54 9.03 35.08 o -1 21 -12 3.05 6.07 60.72 o 1 21 -12 0.29 35.50 41.53 o 3 21 -12 5.12 -8.78 44.31 o 0 22 -12 1.67 18.99 40.75 o 2 22 -12 0.91 -11.54 45.16 o -1 23 -12 0.56 -54.65 54.65 o 1 23 -12 1.90 35.87 45.78 o 3 23 -12 3.33 -20.78 43.64 o 0 24 -12 2.50 36.52 44.40 o 2 24 -12 1.50 -17.65 44.31 o 1 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