#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/59/2205937.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_2205937_Fobs loop_ _publ_author_name 'Less, Gregory B.' 'Rasmussen, Paul G.' 'Kampf, Jeff W.' _publ_section_title ; 1H-Imidazole-4-carbonitrile ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1704 _journal_page_last o1706 _journal_volume 61 _journal_year 2005 _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 97.689 _cell_angle_gamma 90.000 _cell_length_a 5.7230 _cell_length_b 3.6965 _cell_length_c 10.2445 _exptl_crystal_F_000 96.00 _reflns_d_resolution_high 0.6001 _[local]_cod_data_source_file gh6011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gl107 in Pc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 38.09 _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 _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 229.74 240.85 5.58 o 3 0 0 144.05 141.22 3.36 o 4 0 0 77.84 81.81 1.50 o 5 0 0 134.41 123.30 2.34 o 6 0 0 101.33 98.31 1.91 o 7 0 0 7.83 7.86 0.41 o 8 0 0 4.18 3.52 0.35 o 9 0 0 28.35 28.73 1.35 o 0 1 0 874.23 904.31 21.05 o 1 1 0 1450.92 1515.10 26.87 o 2 1 0 43.46 46.23 0.89 o 3 1 0 77.76 85.67 1.12 o 4 1 0 83.12 84.79 0.96 o 5 1 0 48.61 42.33 0.67 o 6 1 0 29.53 27.46 0.49 o 7 1 0 13.84 12.73 0.27 o 8 1 0 17.37 17.61 0.45 o 9 1 0 9.09 9.07 0.41 o 0 2 0 79.44 87.92 1.74 o 1 2 0 278.53 311.91 3.70 o 2 2 0 203.29 221.16 2.60 o 3 2 0 53.44 56.94 0.64 o 4 2 0 40.54 36.91 0.41 o 5 2 0 0.52 0.86 0.08 o 6 2 0 19.22 19.08 0.35 o 7 2 0 22.28 22.39 0.41 o 8 2 0 6.73 6.84 0.25 o 0 3 0 16.19 17.72 0.35 o 1 3 0 32.91 35.00 0.43 o 2 3 0 165.34 174.27 1.85 o 3 3 0 86.23 86.40 0.92 o 4 3 0 7.36 6.44 0.13 o 5 3 0 2.24 2.39 0.11 o 6 3 0 6.19 6.17 0.19 o 7 3 0 27.14 28.65 0.57 o 8 3 0 15.32 15.74 0.41 o 0 4 0 0.16 0.08 0.10 o 1 4 0 14.07 14.52 0.27 o 2 4 0 28.81 29.96 0.46 o 3 4 0 45.71 46.12 0.56 o 4 4 0 2.53 2.68 0.10 o 5 4 0 1.91 1.82 0.13 o 6 4 0 7.62 7.65 0.24 o 7 4 0 5.61 5.61 0.24 o 0 5 0 5.16 5.13 0.24 o 1 5 0 4.43 4.29 0.16 o 2 5 0 11.40 11.55 0.25 o 3 5 0 5.53 5.35 0.19 o 4 5 0 16.82 17.34 0.38 o 5 5 0 3.05 3.62 0.27 o 0 6 0 4.91 4.67 0.27 o 1 6 0 9.14 8.62 0.29 o 2 6 0 1.04 1.04 0.16 o -9 1 1 1.37 1.21 0.29 o -8 1 1 1.44 1.59 0.13 o -7 1 1 23.28 23.31 0.48 o -6 1 1 27.81 28.16 0.53 o -5 1 1 30.94 28.21 0.33 o -4 1 1 23.29 21.11 0.29 o -3 1 1 3.82 4.49 0.10 o -2 1 1 65.81 72.05 1.23 o -1 1 1 745.95 793.80 15.57 o 0 1 1 398.31 452.13 7.46 o 1 1 1 87.20 87.12 1.45 o 2 1 1 97.73 102.04 1.53 o 3 1 1 13.23 15.97 0.27 o 4 1 1 35.59 33.43 0.45 o 5 1 1 63.61 61.45 0.84 o 6 1 1 8.27 7.84 0.18 o 7 1 1 0.02 0.00 0.08 o 8 1 1 6.80 6.49 0.24 o 9 1 1 1.71 1.61 0.19 o -8 2 1 17.86 18.87 0.41 o -7 2 1 2.97 3.16 0.14 o -6 2 1 0.20 0.32 0.08 o -5 2 1 56.03 53.83 0.64 o -4 2 1 28.63 26.53 0.32 o -3 2 1 22.33 22.98 0.27 o -2 2 1 153.27 163.12 2.06 o -1 2 1 10.82 12.06 0.21 o 0 2 1 59.85 65.16 0.92 o 1 2 1 291.27 316.09 3.89 o 2 2 1 29.53 33.53 0.43 o 3 2 1 6.51 6.50 0.11 o 4 2 1 55.13 50.39 0.67 o 5 2 1 6.25 5.96 0.16 o 6 2 1 15.94 16.61 0.32 o 7 2 1 18.84 19.55 0.41 o 8 2 1 1.38 1.34 0.16 o -8 3 1 0.66 0.51 0.16 o -7 3 1 1.56 1.55 0.14 o -6 3 1 6.59 6.50 0.19 o -5 3 1 0.29 0.19 0.06 o -4 3 1 41.39 39.22 0.46 o -3 3 1 6.66 7.28 0.13 o -2 3 1 12.77 12.70 0.18 o -1 3 1 11.66 11.79 0.18 o 0 3 1 7.62 7.63 0.14 o 1 3 1 4.28 4.51 0.10 o 2 3 1 46.59 49.77 0.56 o 3 3 1 20.37 18.92 0.25 o 4 3 1 5.28 5.59 0.14 o 5 3 1 14.44 14.07 0.29 o 6 3 1 0.74 0.75 0.11 o 7 3 1 0.27 0.13 0.13 o 8 3 1 2.50 2.63 0.19 o -7 4 1 3.99 4.45 0.21 o -6 4 1 4.26 4.27 0.19 o -5 4 1 6.54 6.53 0.16 o -4 4 1 9.15 9.61 0.18 o -3 4 1 46.73 47.11 0.59 o -2 4 1 1.40 1.40 0.10 o -1 4 1 2.30 2.41 0.11 o 0 4 1 7.51 7.47 0.18 o 1 4 1 8.19 8.06 0.19 o 2 4 1 30.74 30.95 0.49 o 3 4 1 32.14 33.15 0.45 o 4 4 1 3.74 3.82 0.13 o 5 4 1 0.10 0.06 0.11 o 6 4 1 5.26 5.58 0.22 o 7 4 1 3.07 3.31 0.21 o -5 5 1 1.60 1.55 0.16 o -4 5 1 4.10 3.94 0.18 o -3 5 1 11.43 11.36 0.29 o -2 5 1 8.83 8.86 0.22 o -1 5 1 3.58 3.47 0.14 o 0 5 1 6.60 6.82 0.19 o 1 5 1 2.72 2.73 0.14 o 2 5 1 6.38 6.26 0.19 o 3 5 1 13.51 13.29 0.32 o 4 5 1 4.16 4.13 0.22 o 5 5 1 0.21 0.45 0.19 o -2 6 1 2.64 2.60 0.18 o -1 6 1 1.28 1.27 0.14 o 0 6 1 0.42 0.56 0.14 o 1 6 1 1.01 0.86 0.14 o -7 0 2 22.05 22.50 0.83 o -6 0 2 48.51 45.53 0.94 o -5 0 2 15.37 14.41 0.25 o -4 0 2 43.80 46.28 0.86 o -3 0 2 43.46 42.56 0.88 o -2 0 2 286.05 337.15 7.87 o -1 0 2 1318.25 1279.50 29.75 o 0 0 2 219.46 237.00 7.19 o 1 0 2 442.33 449.85 13.63 o 2 0 2 109.69 114.16 3.52 o 4 0 2 74.46 70.93 1.50 o 5 0 2 66.40 58.39 1.85 o 6 0 2 1.93 2.23 0.14 o 7 0 2 20.82 22.50 1.48 o 8 0 2 2.89 2.25 0.81 o 9 0 2 1.66 2.17 0.24 o -8 1 2 0.99 0.94 0.27 o -7 1 2 9.27 9.16 0.25 o -6 1 2 22.66 20.76 0.41 o -5 1 2 14.26 13.07 0.19 o -4 1 2 7.42 7.59 0.13 o -3 1 2 77.75 84.54 1.08 o -2 1 2 56.25 55.90 0.86 o -1 1 2 11.98 13.61 0.33 o 0 1 2 657.52 690.68 11.31 o 1 1 2 0.29 0.43 0.05 o 2 1 2 3.19 3.49 0.10 o 3 1 2 85.37 82.09 1.00 o 4 1 2 4.42 4.16 0.11 o 5 1 2 1.96 1.96 0.10 o 6 1 2 30.94 31.95 0.51 o 7 1 2 0.12 0.14 0.08 o 8 1 2 0.50 0.43 0.11 o 9 1 2 1.57 1.90 0.22 o -9 2 2 1.65 2.41 0.43 o -8 2 2 8.40 8.86 0.38 o -7 2 2 15.57 16.64 0.33 o -6 2 2 2.74 3.17 0.13 o -5 2 2 9.63 8.62 0.14 o -4 2 2 4.84 4.94 0.10 o -3 2 2 11.19 11.63 0.16 o -2 2 2 75.76 80.32 0.94 o -1 2 2 20.87 21.96 0.32 o 0 2 2 13.47 14.77 0.27 o 1 2 2 26.84 28.22 0.40 o 2 2 2 40.36 42.34 0.49 o 3 2 2 11.76 10.66 0.16 o 4 2 2 28.35 27.63 0.45 o 5 2 2 2.28 2.80 0.11 o 6 2 2 1.19 1.21 0.11 o 7 2 2 0.93 0.92 0.13 o 8 2 2 2.12 2.63 0.18 o -8 3 2 9.82 9.82 0.37 o -7 3 2 5.50 5.94 0.22 o -6 3 2 8.47 8.65 0.22 o -5 3 2 4.88 5.21 0.13 o -4 3 2 17.38 17.12 0.24 o -3 3 2 34.08 34.77 0.41 o -2 3 2 12.00 12.68 0.18 o -1 3 2 16.59 16.99 0.24 o 0 3 2 15.99 16.70 0.25 o 1 3 2 38.00 40.83 0.48 o 2 3 2 21.53 21.19 0.29 o 3 3 2 2.15 1.94 0.08 o 4 3 2 1.08 1.29 0.10 o 5 3 2 9.16 10.14 0.24 o 6 3 2 6.53 6.74 0.22 o 7 3 2 2.84 2.88 0.18 o 8 3 2 1.04 0.97 0.19 o -7 4 2 3.97 4.46 0.22 o -6 4 2 2.01 1.90 0.14 o -5 4 2 2.34 2.34 0.11 o -4 4 2 9.55 9.26 0.18 o -3 4 2 6.08 5.83 0.13 o -2 4 2 8.88 8.94 0.19 o -1 4 2 1.85 2.10 0.10 o 0 4 2 0.26 0.37 0.08 o 1 4 2 8.51 8.38 0.19 o 2 4 2 8.31 8.02 0.19 o 3 4 2 0.00 -0.05 0.08 o 4 4 2 2.17 2.22 0.14 o 5 4 2 2.02 2.04 0.14 o 6 4 2 1.02 0.88 0.13 o -5 5 2 6.05 6.63 0.22 o -4 5 2 6.89 6.87 0.22 o -3 5 2 4.93 4.73 0.19 o -2 5 2 1.02 1.10 0.11 o -1 5 2 1.21 1.31 0.11 o 0 5 2 1.18 1.07 0.11 o 1 5 2 5.98 5.51 0.18 o 2 5 2 6.21 5.75 0.18 o 3 5 2 5.06 5.00 0.19 o 4 5 2 0.44 0.67 0.19 o 5 5 2 0.92 0.75 0.19 o -1 6 2 2.69 2.71 0.18 o 0 6 2 1.81 1.83 0.16 o 1 6 2 1.55 1.48 0.14 o -8 1 3 13.68 15.41 0.64 o -7 1 3 6.63 7.19 0.32 o -6 1 3 2.62 2.25 0.10 o -5 1 3 3.93 3.92 0.10 o -4 1 3 3.54 3.89 0.10 o -3 1 3 32.61 37.90 0.54 o -2 1 3 146.76 177.17 2.31 o -1 1 3 38.05 45.31 0.96 o 0 1 3 91.70 98.39 1.66 o 1 1 3 44.95 54.85 1.02 o 2 1 3 26.93 29.15 0.46 o 3 1 3 15.29 16.05 0.25 o 4 1 3 31.36 27.55 0.43 o 5 1 3 6.46 5.21 0.14 o 6 1 3 6.25 6.15 0.18 o 7 1 3 4.01 4.06 0.16 o 8 1 3 0.96 0.96 0.13 o -9 2 3 3.71 4.25 0.45 o -8 2 3 1.50 1.45 0.16 o -7 2 3 12.32 12.96 0.33 o -6 2 3 1.82 2.18 0.10 o -5 2 3 6.97 6.63 0.13 o -4 2 3 25.07 26.49 0.33 o -3 2 3 17.84 18.25 0.24 o -2 2 3 4.24 3.73 0.08 o -1 2 3 121.90 131.81 1.64 o 0 2 3 30.09 35.71 0.53 o 1 2 3 15.79 18.88 0.27 o 2 2 3 38.57 38.68 0.45 o 3 2 3 7.35 5.31 0.13 o 4 2 3 2.50 2.20 0.10 o 5 2 3 20.18 19.57 0.38 o 6 2 3 7.16 6.66 0.22 o 7 2 3 1.27 1.02 0.13 o 8 2 3 2.48 2.58 0.18 o -8 3 3 2.13 1.91 0.21 o -7 3 3 1.94 2.15 0.18 o -6 3 3 6.68 6.77 0.18 o -5 3 3 15.52 15.51 0.22 o -4 3 3 2.06 2.09 0.08 o -3 3 3 12.53 13.15 0.19 o -2 3 3 10.81 10.52 0.16 o -1 3 3 7.28 7.44 0.13 o 0 3 3 8.52 8.65 0.16 o 1 3 3 54.27 57.13 0.73 o 2 3 3 0.79 0.76 0.05 o 3 3 3 26.52 24.83 0.35 o 4 3 3 3.88 3.82 0.14 o 5 3 3 0.61 0.40 0.10 o 6 3 3 0.50 0.33 0.11 o 7 3 3 6.24 6.45 0.24 o -7 4 3 1.81 2.12 0.22 o -6 4 3 7.21 7.60 0.22 o -5 4 3 7.37 7.65 0.18 o -4 4 3 11.04 10.88 0.19 o -3 4 3 0.03 -0.03 0.08 o -2 4 3 0.96 0.89 0.08 o -1 4 3 2.76 2.93 0.11 o 0 4 3 23.90 24.75 0.40 o 1 4 3 2.44 2.47 0.11 o 2 4 3 24.31 24.37 0.40 o 3 4 3 0.43 0.38 0.10 o 4 4 3 3.71 3.95 0.18 o 5 4 3 0.89 0.73 0.13 o 6 4 3 2.63 2.74 0.18 o -5 5 3 0.51 0.45 0.16 o -4 5 3 0.13 0.10 0.13 o -3 5 3 1.35 1.43 0.13 o -2 5 3 0.00 -0.11 0.11 o -1 5 3 2.49 2.57 0.13 o 0 5 3 5.40 5.04 0.18 o 1 5 3 1.69 1.66 0.13 o 2 5 3 0.71 0.53 0.11 o 3 5 3 2.20 2.09 0.18 o 4 5 3 0.28 0.05 0.19 o 5 5 3 0.18 0.24 0.19 o -1 6 3 1.12 1.24 0.16 o 0 6 3 0.13 0.16 0.14 o 1 6 3 3.75 3.76 0.21 o -7 0 4 4.51 4.84 0.37 o -6 0 4 31.82 32.96 0.73 o -5 0 4 56.89 52.46 0.83 o -4 0 4 49.25 43.60 0.70 o -3 0 4 398.18 446.83 7.54 o -2 0 4 34.16 42.34 0.80 o -1 0 4 705.78 756.28 17.69 o 0 0 4 114.34 130.04 4.02 o 1 0 4 190.91 220.81 6.76 o 3 0 4 192.18 163.18 4.05 o 4 0 4 115.64 92.71 1.93 o 5 0 4 123.01 99.04 2.37 o 6 0 4 22.62 22.66 0.59 o 7 0 4 5.58 5.96 0.33 o 8 0 4 1.63 1.78 0.22 o -8 1 4 0.30 0.51 0.37 o -7 1 4 13.01 14.47 0.32 o -6 1 4 9.27 9.78 0.21 o -5 1 4 50.01 50.17 0.62 o -4 1 4 102.86 104.78 1.21 o -3 1 4 63.73 64.84 0.75 o -2 1 4 299.17 334.80 4.13 o -1 1 4 25.14 24.40 0.35 o 0 1 4 202.32 210.97 3.52 o 1 1 4 47.79 55.66 0.88 o 2 1 4 187.94 193.08 2.95 o 3 1 4 60.15 58.85 0.78 o 4 1 4 121.65 108.62 1.50 o 5 1 4 54.96 53.26 0.78 o 6 1 4 23.19 22.37 0.38 o 7 1 4 8.25 8.53 0.22 o 8 1 4 0.56 0.43 0.13 o -8 2 4 0.23 0.30 0.14 o -7 2 4 4.23 4.62 0.18 o -6 2 4 21.54 22.45 0.33 o -5 2 4 14.66 15.95 0.24 o -4 2 4 68.04 71.17 0.83 o -3 2 4 29.93 28.62 0.35 o -2 2 4 81.94 87.90 0.99 o -1 2 4 71.82 76.81 0.94 o 0 2 4 8.60 8.03 0.16 o 1 2 4 124.26 127.68 1.40 o 2 2 4 17.21 18.71 0.25 o 3 2 4 103.30 93.26 1.24 o 4 2 4 38.72 36.56 0.62 o 5 2 4 17.27 17.23 0.33 o 6 2 4 24.75 25.50 0.48 o 7 2 4 2.14 1.91 0.16 o 8 2 4 7.72 8.33 0.30 o -8 3 4 2.46 2.71 0.22 o -7 3 4 0.98 1.00 0.18 o -6 3 4 6.51 6.82 0.18 o -5 3 4 17.68 18.33 0.29 o -4 3 4 3.71 4.16 0.11 o -3 3 4 41.10 41.39 0.49 o -2 3 4 13.14 12.10 0.18 o -1 3 4 29.26 30.80 0.37 o 0 3 4 28.51 28.41 0.40 o 1 3 4 10.49 10.12 0.18 o 2 3 4 49.23 49.00 0.54 o 3 3 4 27.98 26.53 0.45 o 4 3 4 15.39 15.90 0.30 o 5 3 4 12.10 12.13 0.30 o 6 3 4 5.26 5.58 0.22 o 7 3 4 12.70 12.88 0.38 o -7 4 4 1.82 2.20 0.24 o -6 4 4 2.82 2.58 0.16 o -5 4 4 4.65 4.62 0.16 o -4 4 4 4.26 4.54 0.13 o -3 4 4 9.56 9.94 0.19 o -2 4 4 10.82 10.93 0.22 o -1 4 4 5.32 5.00 0.14 o 0 4 4 24.35 24.67 0.38 o 1 4 4 4.84 4.64 0.14 o 2 4 4 26.69 25.55 0.46 o 3 4 4 3.77 3.84 0.21 o 4 4 4 6.16 6.47 0.25 o 5 4 4 3.48 3.23 0.19 o 6 4 4 2.58 1.91 0.18 o -5 5 4 3.48 3.35 0.22 o -4 5 4 6.04 6.01 0.24 o -3 5 4 0.75 0.75 0.13 o -2 5 4 4.22 4.29 0.18 o -1 5 4 10.35 10.23 0.27 o 0 5 4 2.54 2.77 0.14 o 1 5 4 26.71 27.51 0.54 o 2 5 4 0.04 0.05 0.11 o 3 5 4 6.71 6.98 0.37 o 4 5 4 0.37 0.56 0.19 o -8 1 5 4.98 5.55 0.59 o -7 1 5 4.86 4.61 0.14 o -6 1 5 6.81 5.96 0.14 o -5 1 5 2.28 2.02 0.08 o -4 1 5 3.98 5.51 0.11 o -3 1 5 41.68 42.37 0.51 o -2 1 5 75.91 79.70 0.96 o -1 1 5 90.55 102.07 1.24 o 0 1 5 33.34 35.36 0.54 o 1 1 5 7.65 8.11 0.16 o 2 1 5 0.15 0.11 0.03 o 3 1 5 43.40 35.23 0.48 o 4 1 5 37.66 30.61 0.43 o 5 1 5 12.91 12.06 0.24 o 6 1 5 2.32 1.94 0.11 o 7 1 5 3.51 3.27 0.14 o 8 1 5 0.74 0.73 0.14 o -8 2 5 1.71 2.06 0.19 o -7 2 5 0.30 0.27 0.10 o -6 2 5 9.03 8.41 0.18 o -5 2 5 2.74 2.82 0.10 o -4 2 5 18.05 16.02 0.24 o -3 2 5 35.28 36.52 0.46 o -2 2 5 21.86 24.32 0.32 o -1 2 5 8.47 8.24 0.14 o 0 2 5 99.27 107.15 1.20 o 1 2 5 14.98 14.66 0.19 o 2 2 5 18.10 15.92 0.24 o 3 2 5 28.39 23.08 0.37 o 4 2 5 5.47 6.21 0.16 o 5 2 5 13.26 12.92 0.25 o 6 2 5 18.77 18.17 0.38 o 7 2 5 1.79 1.88 0.16 o 8 2 5 1.51 1.58 0.19 o -8 3 5 0.43 0.40 0.30 o -7 3 5 9.35 9.43 0.24 o -6 3 5 1.42 1.43 0.11 o -5 3 5 7.40 6.66 0.16 o -4 3 5 10.54 10.95 0.21 o -3 3 5 1.59 1.43 0.08 o -2 3 5 1.59 1.78 0.06 o -1 3 5 31.36 32.62 0.41 o 0 3 5 23.84 25.02 0.37 o 1 3 5 16.61 17.16 0.25 o 2 3 5 24.71 22.84 0.38 o 3 3 5 0.16 0.30 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