#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230377.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_2230377_Fobs loop_ _publ_author_name 'Ghalib, Raza Murad' 'Hashim, Rokiah' 'Sulaiman, Othman' 'Quah, Ching Kheng' 'Fun, Hoong-Kun' _publ_section_title ; 2-Methyl-5-nitro-1H-benzimidazole monohydrate ; _journal_coeditor_code IS2711 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1523 _journal_page_last o1524 _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 79.421 _cell_angle_beta 73.062 _cell_angle_gamma 67.517 _cell_length_a 6.9051 _cell_length_b 7.1309 _cell_length_c 10.0653 _exptl_crystal_F_000 204.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file is2711Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nahnop13 in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.40 _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 23.67 25.05 1.70 o 3 0 0 57.69 49.34 1.50 o 4 0 0 2852.06 2880.10 37.08 o 5 0 0 30.77 31.99 2.68 o 6 0 0 508.21 547.92 12.55 o 7 0 0 13.95 15.40 1.28 o -7 1 0 137.01 140.60 10.57 o -6 1 0 7.93 8.93 0.87 o -5 1 0 320.42 327.84 5.84 o -4 1 0 0.40 0.23 0.38 o -3 1 0 750.87 792.33 11.48 o -2 1 0 42.90 37.65 1.65 o -1 1 0 1948.46 2034.86 110.42 o 0 1 0 267.19 275.82 5.18 o 1 1 0 1190.07 1122.88 18.81 o 2 1 0 447.27 415.33 5.34 o 3 1 0 43.34 47.41 0.98 o 4 1 0 164.69 148.07 3.35 o 5 1 0 0.41 0.27 0.40 o 6 1 0 23.62 23.49 1.05 o 7 1 0 4.09 4.83 0.82 o 8 1 0 2.60 2.41 0.84 o -6 2 0 24.44 25.40 1.40 o -5 2 0 32.12 31.48 1.23 o -4 2 0 28.61 27.65 1.17 o -3 2 0 127.84 124.73 3.78 o -2 2 0 4.39 5.87 0.56 o -1 2 0 630.83 621.97 12.96 o 0 2 0 128.65 111.32 2.32 o 1 2 0 1163.30 1171.02 21.86 o 2 2 0 474.06 426.75 15.42 o 3 2 0 464.80 438.62 5.70 o 4 2 0 266.51 253.80 3.30 o 5 2 0 105.23 103.74 1.64 o 6 2 0 105.62 106.01 1.93 o 7 2 0 22.42 23.75 1.06 o 8 2 0 42.29 38.48 3.44 o -6 3 0 0.65 -0.10 0.80 o -5 3 0 61.02 62.87 2.21 o -4 3 0 9.82 8.57 0.91 o -3 3 0 199.24 195.71 5.18 o -2 3 0 37.66 35.20 1.20 o -1 3 0 485.33 519.81 8.37 o 1 3 0 612.12 724.21 11.68 o 2 3 0 28.65 31.75 0.78 o 3 3 0 251.39 296.33 6.92 o 4 3 0 1.19 1.12 0.25 o 5 3 0 65.95 73.68 1.39 o 6 3 0 2.21 2.58 0.58 o 7 3 0 19.27 19.14 1.43 o 8 3 0 2.33 2.40 1.33 o -5 4 0 0.02 -0.24 0.72 o -4 4 0 2.32 1.58 0.67 o -3 4 0 4.29 3.66 0.69 o -2 4 0 5.38 5.52 0.67 o -1 4 0 29.03 27.43 1.34 o 0 4 0 20.54 24.69 1.18 o 1 4 0 29.09 27.14 2.92 o 2 4 0 26.72 35.69 1.14 o 3 4 0 2.07 3.59 0.85 o 4 4 0 17.40 21.16 1.36 o 5 4 0 0.17 -0.35 0.40 o 6 4 0 10.82 11.16 0.80 o 7 4 0 0.06 -0.40 0.63 o 8 4 0 4.41 3.03 1.17 o -4 5 0 79.86 78.04 2.54 o -3 5 0 16.63 17.97 1.22 o -2 5 0 179.93 184.27 4.56 o -1 5 0 20.38 20.59 1.37 o 0 5 0 262.44 279.47 5.84 o 1 5 0 6.63 8.60 0.80 o 2 5 0 167.53 176.15 4.97 o 3 5 0 1.28 1.54 0.38 o 4 5 0 29.57 31.40 3.19 o 5 5 0 23.27 23.75 1.22 o 6 5 0 0.00 0.05 0.50 o 7 5 0 36.02 36.71 1.56 o 8 5 0 5.16 6.10 2.42 o -3 6 0 0.21 -0.74 0.76 o -2 6 0 10.30 10.54 0.94 o -1 6 0 0.03 0.38 0.65 o 0 6 0 73.37 73.01 2.61 o 1 6 0 0.27 0.66 0.40 o 2 6 0 149.72 144.70 4.39 o 3 6 0 4.71 4.09 0.55 o 4 6 0 136.83 130.32 4.82 o 5 6 0 10.73 9.72 0.91 o 6 6 0 76.02 73.46 3.42 o 7 6 0 11.08 11.58 1.52 o -2 7 0 10.09 6.86 1.13 o -1 7 0 2.06 3.71 1.56 o 0 7 0 2.88 2.81 1.30 o 1 7 0 3.34 4.18 1.43 o 2 7 0 0.31 0.60 1.09 o 3 7 0 23.09 23.92 2.67 o 4 7 0 2.77 2.68 0.75 o 5 7 0 31.99 33.06 1.87 o 6 7 0 1.00 0.62 0.84 o 7 7 0 19.37 20.72 1.89 o 2 8 0 26.10 30.02 2.98 o 3 8 0 0.01 0.57 1.32 o 4 8 0 4.08 4.22 1.25 o 5 8 0 0.09 0.13 0.71 o -5 -8 1 26.38 27.56 1.78 o -4 -8 1 0.07 1.02 0.97 o -3 -8 1 16.01 18.70 1.32 o -6 -7 1 8.39 8.65 1.29 o -5 -7 1 51.26 55.83 2.87 o -4 -7 1 32.03 28.43 1.63 o -3 -7 1 53.73 51.15 2.02 o -2 -7 1 63.68 58.30 3.87 o 0 -7 1 82.81 84.87 4.34 o 1 -7 1 0.05 0.14 1.28 o 2 -7 1 83.14 81.84 2.99 o -7 -6 1 4.77 5.11 1.25 o -6 -6 1 16.53 16.38 2.47 o -5 -6 1 23.72 19.85 1.52 o -4 -6 1 83.41 85.92 2.94 o -3 -6 1 67.20 58.15 2.13 o -2 -6 1 182.70 188.81 4.93 o -1 -6 1 104.85 100.49 4.05 o 0 -6 1 200.47 213.83 7.96 o 1 -6 1 100.30 95.61 2.92 o 2 -6 1 134.18 140.81 4.12 o 3 -6 1 62.40 58.73 2.62 o -7 -5 1 5.36 8.46 2.84 o -6 -5 1 3.96 4.27 0.70 o -5 -5 1 11.65 8.71 0.88 o -4 -5 1 13.46 13.22 0.92 o -3 -5 1 14.30 11.24 1.02 o -2 -5 1 21.51 17.33 0.78 o -1 -5 1 0.23 0.89 0.30 o 0 -5 1 10.87 9.55 0.74 o 1 -5 1 9.42 9.55 0.70 o 2 -5 1 1.96 1.04 0.50 o 3 -5 1 15.78 14.65 1.20 o 4 -5 1 0.26 -0.17 0.70 o -7 -4 1 35.41 37.74 1.60 o -6 -4 1 2.88 3.29 0.54 o -5 -4 1 160.03 171.82 3.47 o -4 -4 1 13.28 13.25 1.02 o -3 -4 1 482.89 509.95 12.57 o -2 -4 1 48.56 48.50 1.31 o -1 -4 1 738.13 740.59 12.01 o 0 -4 1 78.54 78.68 2.46 o 1 -4 1 372.04 371.60 5.40 o 2 -4 1 41.21 42.54 1.83 o 3 -4 1 61.45 60.08 2.29 o 4 -4 1 10.33 11.47 1.04 o 5 -4 1 3.10 2.59 1.58 o -8 -3 1 4.32 3.82 1.09 o -7 -3 1 3.98 3.23 0.70 o -6 -3 1 10.85 10.19 0.75 o -5 -3 1 0.04 -0.45 0.47 o -4 -3 1 16.63 21.37 1.09 o -3 -3 1 55.93 44.14 1.25 o -2 -3 1 27.59 32.77 1.27 o -1 -3 1 249.86 243.15 4.08 o 0 -3 1 30.92 32.56 1.20 o 1 -3 1 193.43 183.55 3.67 o 2 -3 1 6.62 6.82 0.77 o 3 -3 1 46.47 40.53 2.23 o 4 -3 1 0.97 0.72 0.97 o 5 -3 1 3.90 4.39 0.86 o 6 -3 1 0.41 -1.51 0.75 o -8 -2 1 10.63 10.79 1.72 o -7 -2 1 13.89 15.01 0.94 o -6 -2 1 16.83 16.25 0.86 o -5 -2 1 52.82 51.11 1.06 o -4 -2 1 19.57 23.12 0.63 o -3 -2 1 116.12 105.92 2.36 o -2 -2 1 38.78 43.13 2.03 o -1 -2 1 88.35 90.20 2.41 o 0 -2 1 76.38 80.16 2.43 o 1 -2 1 0.10 0.48 0.48 o 2 -2 1 28.43 33.13 1.33 o 3 -2 1 20.08 16.97 1.14 o 4 -2 1 4.07 5.78 0.68 o 5 -2 1 6.67 7.61 0.79 o 6 -2 1 0.56 0.26 0.67 o 7 -2 1 0.85 1.25 0.80 o -7 -1 1 0.97 1.10 0.68 o -6 -1 1 94.36 94.86 1.87 o -5 -1 1 1.80 1.51 0.48 o -4 -1 1 360.84 359.06 8.89 o -3 -1 1 15.05 14.85 0.65 o -2 -1 1 896.38 826.91 12.22 o -1 -1 1 0.15 2.10 0.20 o 0 -1 1 673.18 735.23 17.95 o 1 -1 1 19.45 16.16 0.96 o 3 -1 1 22.00 20.88 1.02 o 4 -1 1 7.68 9.57 0.62 o 5 -1 1 16.30 17.30 0.92 o 6 -1 1 0.03 -0.73 0.53 o 7 -1 1 8.36 8.91 1.41 o -7 0 1 0.00 0.56 0.73 o -6 0 1 20.56 20.46 1.14 o -5 0 1 0.08 0.33 0.42 o -4 0 1 47.82 43.34 1.63 o -3 0 1 1.74 1.38 0.27 o -2 0 1 162.70 162.13 4.13 o -1 0 1 6.67 5.41 0.33 o 0 0 1 412.76 364.68 11.30 o 1 0 1 0.64 -0.38 0.19 o 2 0 1 272.94 261.84 4.38 o 3 0 1 19.30 16.51 0.65 o 4 0 1 97.72 90.94 1.73 o 5 0 1 10.91 10.36 0.76 o 6 0 1 22.93 23.45 1.22 o 7 0 1 3.57 3.29 0.85 o -7 1 1 335.82 352.79 15.25 o -6 1 1 17.50 17.61 1.13 o -5 1 1 889.15 858.51 15.78 o -4 1 1 55.52 49.58 1.46 o -3 1 1 2422.36 2324.81 41.27 o -2 1 1 135.99 119.19 2.44 o 3 1 1 363.36 360.95 4.82 o 5 1 1 6.46 10.24 1.16 o 6 1 1 24.79 41.68 1.98 o 7 1 1 3.18 2.75 0.65 o 8 1 1 13.38 21.73 3.29 o -6 2 1 147.72 144.23 5.80 o -5 2 1 0.01 0.18 0.69 o -4 2 1 212.42 212.33 4.00 o -3 2 1 19.64 19.22 0.98 o -2 2 1 306.16 321.45 12.44 o -1 2 1 230.04 206.24 7.15 o 0 2 1 298.95 327.56 8.49 o 1 2 1 538.34 557.88 9.05 o 2 2 1 24.86 24.34 0.92 o 3 2 1 192.19 190.50 2.63 o 4 2 1 23.24 22.37 0.78 o 5 2 1 36.32 37.50 0.85 o 6 2 1 46.81 47.28 1.08 o 7 2 1 8.91 7.81 0.79 o 8 2 1 35.07 34.17 1.70 o -6 3 1 3.64 3.02 0.94 o -5 3 1 0.04 -0.90 0.74 o -4 3 1 0.61 -0.20 0.69 o -3 3 1 29.82 24.81 3.64 o -2 3 1 18.81 15.27 3.80 o -1 3 1 268.85 276.84 4.68 o 0 3 1 208.09 208.85 4.44 o 2 3 1 334.82 377.76 6.78 o 3 3 1 703.50 747.18 22.52 o 4 3 1 177.25 182.45 2.97 o 5 3 1 234.71 234.70 3.37 o 6 3 1 58.72 60.22 1.32 o 7 3 1 54.96 58.49 3.15 o 8 3 1 15.78 16.58 1.42 o -5 4 1 3.16 2.86 0.87 o -4 4 1 84.14 86.22 2.61 o -3 4 1 4.10 4.06 0.68 o -2 4 1 173.91 192.14 4.06 o -1 4 1 0.00 1.93 0.43 o 0 4 1 306.71 379.22 7.57 o 1 4 1 42.04 43.33 1.62 o 2 4 1 337.19 413.98 9.47 o 3 4 1 128.98 127.01 2.90 o 4 4 1 130.50 137.83 2.88 o 5 4 1 82.27 80.59 1.95 o 6 4 1 15.00 14.37 0.93 o 7 4 1 21.83 21.42 1.24 o 8 4 1 0.30 1.04 0.87 o -4 5 1 0.25 -0.82 1.07 o -3 5 1 32.26 30.20 1.46 o -2 5 1 3.40 2.90 0.74 o -1 5 1 30.56 33.61 1.67 o 0 5 1 10.77 11.20 1.04 o 1 5 1 4.64 4.90 0.70 o 2 5 1 10.73 11.20 0.98 o 3 5 1 6.92 10.53 0.59 o 4 5 1 4.37 6.93 1.20 o 5 5 1 25.48 27.40 1.29 o 6 5 1 1.66 1.41 0.66 o 7 5 1 16.61 17.03 1.11 o 8 5 1 0.19 0.73 0.72 o -3 6 1 0.84 0.79 0.98 o -2 6 1 34.64 36.09 1.52 o -1 6 1 25.55 26.64 1.77 o 0 6 1 81.44 76.57 3.05 o 1 6 1 89.12 80.80 2.91 o 2 6 1 138.56 128.86 3.27 o 3 6 1 103.52 99.49 3.45 o 4 6 1 146.52 131.49 3.16 o 5 6 1 59.96 58.80 1.92 o 6 6 1 100.95 99.47 2.85 o 7 6 1 23.84 25.55 1.55 o -2 7 1 3.93 3.59 0.81 o -1 7 1 53.12 55.22 2.61 o 0 7 1 8.00 7.21 1.11 o 1 7 1 53.91 54.83 1.99 o 2 7 1 11.34 13.69 1.13 o 3 7 1 37.17 33.00 2.36 o 4 7 1 13.88 16.57 1.05 o 5 7 1 19.61 17.02 1.43 o 6 7 1 13.70 14.49 1.46 o 7 7 1 7.82 6.47 1.46 o 2 8 1 92.99 92.25 5.56 o 3 8 1 18.10 19.68 2.88 o 4 8 1 59.10 58.03 2.28 o 5 8 1 20.02 19.97 2.30 o 6 8 1 15.46 15.15 2.17 o -4 -8 2 1.81 2.62 0.87 o -3 -8 2 52.86 56.25 2.96 o -2 -8 2 0.02 1.33 0.82 o -6 -7 2 5.49 8.21 2.62 o -5 -7 2 6.02 6.68 1.86 o -4 -7 2 0.23 1.55 0.80 o -3 -7 2 12.67 9.02 1.05 o -2 -7 2 19.12 17.28 1.22 o -1 -7 2 16.11 12.88 1.32 o 0 -7 2 47.07 52.85 2.65 o 1 -7 2 14.41 13.63 1.74 o 2 -7 2 47.85 51.63 2.40 o -6 -6 2 2.44 2.19 1.37 o -5 -6 2 184.61 184.19 5.59 o -4 -6 2 2.55 2.31 0.78 o -3 -6 2 415.50 386.13 13.02 o -2 -6 2 43.81 42.18 4.02 o -1 -6 2 563.50 527.09 12.48 o 0 -6 2 106.35 112.73 4.90 o 1 -6 2 456.21 474.94 10.82 o 2 -6 2 111.96 109.97 3.50 o 3 -6 2 256.23 262.13 6.88 o -7 -5 2 34.67 40.00 2.01 o -6 -5 2 203.78 208.17 5.02 o -5 -5 2 118.40 120.36 4.86 o -4 -5 2 346.97 340.03 8.69 o -3 -5 2 246.18 237.40 6.18 o -2 -5 2 315.03 285.96 11.74 o -1 -5 2 242.32 247.31 4.94 o 0 -5 2 115.96 114.48 2.78 o 1 -5 2 124.27 134.21 2.97 o 2 -5 2 17.38 19.07 1.14 o 3 -5 2 45.66 45.75 1.73 o 4 -5 2 0.17 -0.92 0.69 o -7 -4 2 8.40 8.64 0.93 o -6 -4 2 38.04 44.08 1.36 o -5 -4 2 1.29 1.06 0.52 o -4 -4 2 94.00 96.80 2.76 o -3 -4 2 4.93 8.38 0.65 o -2 -4 2 130.21 135.55 3.71 o -1 -4 2 38.01 44.21 1.21 o 0 -4 2 58.95 66.05 1.22 o 1 -4 2 43.86 44.76 1.13 o 2 -4 2 4.13 6.35 1.25 o 3 -4 2 22.25 22.19 1.19 o 4 -4 2 1.35 1.54 0.68 o 5 -4 2 16.15 16.78 1.34 o -7 -3 2 6.48 7.56 0.90 o -6 -3 2 1.65 1.68 0.54 o -5 -3 2 4.16 4.22 0.53 o -4 -3 2 4.44 4.53 0.45 o -3 -3 2 1.43 0.31 0.44 o -2 -3 2 97.27 102.42 2.26 o -1 -3 2 29.28 21.61 0.91 o 0 -3 2 319.49 320.90 6.94 o 1 -3 2 33.82 28.49 0.93 o 2 -3 2 250.35 257.39 6.29 o 3 -3 2 17.05 16.09 1.19 o 4 -3 2 103.27 104.18 2.77 o 5 -3 2 6.48 5.58 0.90 o 6 -3 2 33.79 30.86 2.59 o -7 -2 2 1.91 1.65 0.60 o -6 -2 2 0.40 0.17 0.48 o -5 -2 2 12.53 13.36 0.68 o -4 -2 2 0.30 0.11 0.25 o -3 -2 2 81.65 78.12 1.54 o -2 -2 2 2.41 2.61 0.26 o -1 -2 2 217.68 213.37 8.42 o 0 -2 2 24.41 29.87 1.08 o 1 -2 2 254.86 246.16 8.01 o 2 -2 2 52.42 54.00 1.43 o 3 -2 2 113.34 98.29 2.42 o 4 -2 2 32.99 29.50 1.39 o 5 -2 2 24.33 21.67 1.18 o 6 -2 2 10.73 11.06 1.25 o 7 -2 2 4.83 4.24 0.91 o -7 -1 2 0.07 -0.40 0.60 o -6 -1 2 2.41 3.32 0.62 o -5 -1 2 2.53 2.87 0.44 o -4 -1 2 2.80 2.01 0.66 o -3 -1 2 60.47 61.94 1.62 o -2 -1 2 3.75 5.60 0.30 o -1 -1 2 505.33 521.30 8.45 o 0 -1 2 63.12 69.04 2.29 o 1 -1 2 711.12 741.03 18.13 o 2 -1 2 63.86 52.74 2.08 o 3 -1 2 198.08 187.05 3.89 o 4 -1 2 16.95 15.60 0.96 o 5 -1 2 29.74 31.39 1.27 o 6 -1 2 2.20 2.54 0.73 o 7 -1 2 2.39 2.97 0.89 o -7 0 2 2.51 1.61 0.82 o -6 0 2 0.01 -0.42 0.81 o -5 0 2 3.93 5.68 1.71 o -4 0 2 11.41 9.85 0.57 o -3 0 2 10.59 11.99 0.54 o -2 0 2 183.94 152.17 5.08 o -1 0 2 8.71 9.19 0.46 o 0 0 2 830.56 812.12 16.08 o 1 0 2 28.40 27.69 0.99 o 2 0 2 1150.63 1055.64 26.94 o 3 0 2 78.40 68.31 2.44 o 4 0 2 493.37 453.97 5.72 o 5 0 2 22.86 20.31 0.88 o 6 0 2 126.64 125.33 2.81 o 7 0 2 3.36 4.10 0.89 o -7 1 2 10.55 12.39 1.33 o -6 1 2 0.52 0.96 0.64 o -5 1 2 14.42 14.93 0.91 o -4 1 2 0.14 0.46 0.38 o -3 1 2 16.33 17.68 0.86 o -2 1 2 0.39 0.45 0.23 o -1 1 2 7.48 8.31 0.79 o 0 1 2 131.37 123.36 4.31 o 1 1 2 4.65 2.91 0.39 o 2 1 2 252.68 246.42 4.15 o 3 1 2 4.63 5.53 0.40 o 4 1 2 122.96 116.96 2.33 o 5 1 2 1.20 0.99 0.38 o 6 1 2 46.06 47.41 1.35 o 7 1 2 0.85 -0.09 0.57 o 8 1 2 12.15 16.47 1.90 o -6 2 2 18.90 19.44 1.60 o -5 2 2 0.11 0.43 0.53 o -4 2 2 0.58 0.99 0.63 o -3 2 2 13.69 13.97 0.76 o -2 2 2 172.42 155.64 3.35 o -1 2 2 64.47 45.94 2.44 o 0 2 2 1043.96 1154.35 41.67 o 1 2 2 118.67 127.54 3.23 o 2 2 2 1092.53 1202.07 22.34 o 3 2 2 64.59 58.31 1.25 o 4 2 2 241.54 247.53 3.44 o 5 2 2 10.98 11.09 0.59 o 6 2 2 34.73 35.34 1.28 o 7 2 2 1.37 1.16 0.50 o 8 2 2 4.67 3.82 1.21 o -5 3 2 0.00 -0.40 1.14 o -4 3 2 4.16 3.15 0.71 o -3 3 2 9.84 8.22 0.68 o -2 3 2 3.11 2.88 0.63 o -1 3 2 64.49 59.73 1.27 o 0 3 2 78.95 80.86 2.35 o 1 3 2 154.52 159.32 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