#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235417.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_2235417_Fobs loop_ _publ_author_name 'Ibrahim, Halliru' 'Bala, Muhammad D.' 'Omondi, Bernard' _publ_section_title ; 1-[4-(1H-imidazol-1-yl)phenyl]ethanone monohydrate ; _journal_coeditor_code FJ2569 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2305 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.350 _cell_angle_beta 106.731 _cell_angle_gamma 99.486 _cell_length_a 6.7599 _cell_length_b 8.0885 _cell_length_c 9.7168 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file fj2569Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12zs_nb_hi1d_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.15 _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 15.79 11.02 0.70 o 2 0 0 7988.98 6810.34 214.40 o 3 0 0 140.94 147.57 9.60 o 4 0 0 492.34 532.83 22.32 o 5 0 0 0.44 0.57 0.07 o 6 0 0 1.79 2.31 0.18 o 7 0 0 1.55 1.30 0.40 o -7 1 0 11.44 11.19 0.91 o -6 1 0 42.51 43.75 2.18 o -5 1 0 75.21 76.44 3.55 o -4 1 0 55.28 56.89 2.65 o -3 1 0 1.10 0.95 0.19 o -2 1 0 513.45 481.79 15.06 o -1 1 0 91.43 88.11 1.04 o 0 1 0 117.32 111.27 1.28 o 1 1 0 48.36 51.63 0.74 o 2 1 0 374.74 376.20 6.25 o 3 1 0 20.00 17.85 0.34 o 4 1 0 34.27 29.81 0.62 o 5 1 0 5.93 6.80 0.19 o 6 1 0 16.29 15.65 0.62 o 7 1 0 14.14 13.17 0.58 o -7 2 0 2.57 2.26 0.40 o -6 2 0 10.56 12.12 0.84 o -5 2 0 61.43 59.35 2.78 o -4 2 0 15.34 14.32 0.42 o -3 2 0 95.32 89.96 1.92 o -2 2 0 147.63 130.46 1.75 o -1 2 0 152.92 157.74 2.25 o 0 2 0 686.81 708.37 8.10 o 1 2 0 629.63 615.15 6.11 o 2 2 0 0.59 0.29 0.04 o 3 2 0 20.17 19.60 0.34 o 4 2 0 7.81 8.63 0.21 o 5 2 0 11.54 10.07 0.28 o 6 2 0 9.47 9.20 0.62 o 7 2 0 0.25 0.39 0.23 o -7 3 0 10.51 13.07 0.90 o -6 3 0 4.36 4.57 0.55 o -5 3 0 6.87 6.74 0.24 o -4 3 0 97.32 90.19 4.53 o -3 3 0 8.02 6.61 0.14 o -2 3 0 37.58 39.10 0.51 o -1 3 0 1.82 1.45 0.07 o 0 3 0 2.61 1.81 0.07 o 1 3 0 599.16 665.59 7.47 o 2 3 0 164.50 167.85 2.18 o 3 3 0 762.43 837.55 13.61 o 4 3 0 51.75 52.88 0.96 o 5 3 0 104.34 107.85 2.39 o 6 3 0 51.41 51.81 1.73 o -6 4 0 101.91 103.90 11.33 o -5 4 0 1.36 1.13 0.10 o -4 4 0 18.41 18.00 0.66 o -3 4 0 4.49 3.70 0.11 o -2 4 0 103.75 98.12 1.30 o -1 4 0 54.95 60.20 0.74 o 0 4 0 92.74 99.21 1.10 o 1 4 0 38.56 31.52 0.39 o 2 4 0 1.57 1.17 0.06 o 3 4 0 47.08 46.59 0.69 o 4 4 0 9.87 9.32 0.28 o 5 4 0 0.01 0.02 0.22 o 6 4 0 7.14 6.09 0.48 o -7 5 0 26.40 22.86 1.08 o -6 5 0 46.52 42.83 1.88 o -5 5 0 22.41 21.71 1.22 o -4 5 0 54.49 56.35 1.23 o -3 5 0 95.67 96.56 1.28 o -2 5 0 89.84 91.43 1.27 o -1 5 0 0.35 1.09 0.06 o 0 5 0 67.91 63.32 0.78 o 1 5 0 9.90 11.55 0.19 o 2 5 0 3.94 3.04 0.11 o 3 5 0 8.94 9.22 0.28 o 4 5 0 0.87 0.60 0.15 o 5 5 0 17.08 18.58 0.81 o -6 6 0 0.20 0.12 0.26 o -5 6 0 6.79 6.69 0.58 o -4 6 0 9.39 9.34 0.35 o -3 6 0 2.53 2.16 0.13 o -2 6 0 102.69 108.58 1.46 o -1 6 0 66.12 65.07 0.81 o 0 6 0 13.67 17.40 0.28 o 1 6 0 2.82 3.92 0.14 o 2 6 0 89.44 85.62 1.32 o 3 6 0 1.99 1.31 0.18 o 4 6 0 10.24 9.19 0.58 o 5 6 0 43.85 43.08 1.55 o -6 7 0 0.16 0.22 0.31 o -5 7 0 436.10 456.09 18.68 o -4 7 0 40.33 41.86 1.96 o -3 7 0 656.15 691.76 28.24 o -2 7 0 17.26 18.16 0.50 o -1 7 0 61.83 66.32 0.87 o 0 7 0 8.24 9.55 0.23 o 1 7 0 6.16 6.37 0.20 o 2 7 0 2.94 2.42 0.16 o 3 7 0 31.05 32.05 0.86 o 4 7 0 2.99 2.57 0.36 o -5 8 0 130.02 130.18 5.55 o -4 8 0 16.46 17.86 1.11 o -3 8 0 323.01 335.42 8.93 o -2 8 0 1.48 1.76 0.24 o -1 8 0 234.50 237.33 6.35 o 0 8 0 38.86 45.83 0.95 o 1 8 0 0.22 -0.15 0.17 o 2 8 0 30.84 32.66 0.72 o 3 8 0 0.30 0.22 0.36 o -3 9 0 49.38 51.70 1.55 o -2 9 0 66.50 71.83 2.07 o -1 9 0 9.37 9.59 0.86 o 0 9 0 32.73 36.32 1.49 o 1 9 0 7.93 8.38 0.50 o -1 -9 1 31.64 31.68 1.31 o 0 -9 1 33.92 40.09 1.60 o 1 -9 1 15.02 13.41 0.61 o 2 -9 1 0.23 -0.24 0.24 o 3 -9 1 1.62 1.58 0.46 o -3 -8 1 2.67 2.05 0.33 o -2 -8 1 0.60 0.08 0.14 o -1 -8 1 14.40 14.43 0.50 o 0 -8 1 36.07 36.36 0.79 o 1 -8 1 5.83 6.31 0.45 o 2 -8 1 0.01 -0.09 0.29 o 3 -8 1 1.35 0.20 0.23 o 4 -8 1 2.78 3.04 0.48 o 5 -8 1 1.06 -0.09 0.39 o -4 -7 1 6.46 5.94 0.53 o -3 -7 1 15.21 12.56 0.47 o -2 -7 1 17.45 17.40 0.44 o -1 -7 1 700.59 722.32 9.62 o 0 -7 1 0.05 0.43 0.09 o 1 -7 1 1353.88 1398.82 18.52 o 2 -7 1 16.07 15.45 0.45 o 3 -7 1 644.70 690.26 18.15 o 4 -7 1 69.61 73.48 3.23 o 5 -7 1 120.36 130.44 5.52 o -5 -6 1 24.16 24.12 1.00 o -4 -6 1 7.78 7.29 0.77 o -3 -6 1 33.67 33.55 0.86 o -2 -6 1 2.46 2.19 0.12 o -1 -6 1 23.18 20.25 0.34 o 0 -6 1 3.66 4.80 0.16 o 1 -6 1 253.35 269.43 3.43 o 2 -6 1 58.87 55.55 0.79 o 3 -6 1 171.16 170.23 2.92 o 4 -6 1 0.13 0.37 0.28 o 5 -6 1 34.50 34.43 1.61 o 6 -6 1 1.70 1.90 0.33 o -5 -5 1 3.48 3.56 0.38 o -4 -5 1 23.02 22.63 0.63 o -3 -5 1 50.96 48.94 0.95 o -2 -5 1 2.12 1.15 0.08 o -1 -5 1 18.18 22.99 0.35 o 0 -5 1 91.49 106.37 1.45 o 1 -5 1 12.83 16.11 0.27 o 2 -5 1 80.75 87.12 1.31 o 3 -5 1 0.21 0.17 0.06 o 4 -5 1 11.83 10.93 0.28 o 5 -5 1 0.00 0.02 0.23 o 6 -5 1 9.86 9.02 0.59 o -6 -4 1 0.00 0.02 0.23 o -5 -4 1 42.49 42.86 1.47 o -4 -4 1 7.58 8.51 0.26 o -3 -4 1 83.78 82.27 1.16 o -2 -4 1 43.91 46.89 0.59 o -1 -4 1 10.21 10.98 0.20 o 0 -4 1 304.02 334.24 3.90 o 1 -4 1 286.97 301.66 3.99 o 2 -4 1 267.64 265.19 3.80 o 3 -4 1 91.06 90.37 1.32 o 4 -4 1 184.01 196.52 6.43 o 5 -4 1 155.22 155.56 6.94 o 6 -4 1 117.13 108.74 4.52 o 7 -4 1 44.31 38.18 1.67 o -6 -3 1 1.13 0.89 0.23 o -5 -3 1 263.60 269.88 5.85 o -4 -3 1 11.69 10.51 0.25 o -3 -3 1 47.07 54.37 0.78 o -2 -3 1 73.38 80.60 1.13 o -1 -3 1 399.19 439.63 5.01 o 0 -3 1 174.54 162.67 1.90 o 1 -3 1 201.74 208.33 2.75 o 2 -3 1 5.80 5.41 0.13 o 3 -3 1 97.52 97.63 1.28 o 4 -3 1 56.11 51.25 1.27 o 5 -3 1 37.05 39.94 1.48 o 6 -3 1 4.08 3.18 0.37 o -7 -2 1 26.70 21.71 0.84 o -6 -2 1 1.92 1.43 0.22 o -5 -2 1 153.93 162.63 4.20 o -4 -2 1 6.00 6.53 0.20 o -3 -2 1 48.86 50.80 0.80 o -2 -2 1 19.02 15.81 0.24 o -1 -2 1 581.51 635.79 6.78 o 0 -2 1 662.18 662.56 7.28 o 1 -2 1 573.25 535.04 9.69 o 2 -2 1 114.18 99.78 1.30 o 3 -2 1 454.78 437.65 7.71 o 4 -2 1 10.58 11.51 0.35 o 5 -2 1 0.64 0.69 0.08 o 6 -2 1 1.80 1.27 0.12 o 7 -2 1 6.35 6.21 0.71 o -7 -1 1 1.89 2.12 0.37 o -6 -1 1 23.11 22.87 0.70 o -5 -1 1 3.91 3.96 0.16 o -4 -1 1 24.66 25.87 0.57 o -3 -1 1 472.96 484.64 9.67 o -2 -1 1 1324.33 1317.34 18.63 o -1 -1 1 25.70 23.10 0.32 o 0 -1 1 281.57 259.49 3.20 o 1 -1 1 167.40 151.92 2.63 o 2 -1 1 70.29 68.88 1.15 o 3 -1 1 42.37 41.83 1.00 o 4 -1 1 2.24 1.63 0.13 o 5 -1 1 22.03 23.06 0.88 o 6 -1 1 45.10 45.32 1.97 o 7 -1 1 109.11 103.28 6.97 o -7 0 1 2.26 1.88 0.43 o -6 0 1 146.66 151.59 6.92 o -5 0 1 8.60 8.69 0.71 o -4 0 1 2021.86 2088.65 92.56 o -3 0 1 27.53 33.54 1.62 o -2 0 1 6979.87 5783.65 182.52 o -1 0 1 97.51 92.88 2.53 o 0 0 1 1081.91 857.81 11.85 o 1 0 1 295.41 283.89 4.04 o 2 0 1 146.12 141.03 2.74 o 3 0 1 105.93 99.04 2.22 o 4 0 1 64.97 67.33 2.25 o 5 0 1 0.24 0.08 0.08 o 6 0 1 0.66 0.54 0.14 o 7 0 1 0.86 0.18 0.19 o -7 1 1 0.35 0.44 0.34 o -6 1 1 47.86 45.42 2.27 o -5 1 1 32.97 35.33 1.76 o -4 1 1 882.13 897.83 39.76 o -3 1 1 31.48 25.96 1.27 o -2 1 1 11056.65 8553.40 268.60 o -1 1 1 39.42 41.89 0.48 o 0 1 1 4716.82 3702.23 43.19 o 1 1 1 137.55 132.04 1.78 o 2 1 1 71.99 84.36 1.29 o 3 1 1 18.25 16.40 0.28 o 4 1 1 25.74 25.13 0.57 o 5 1 1 44.36 45.28 0.90 o 6 1 1 30.57 29.56 1.04 o 7 1 1 11.18 9.63 0.51 o -7 2 1 5.53 7.12 0.72 o -6 2 1 9.43 9.39 0.72 o -5 2 1 0.02 0.03 0.21 o -4 2 1 200.00 202.07 9.01 o -3 2 1 97.63 96.17 4.05 o -2 2 1 366.22 350.38 6.03 o -1 2 1 258.02 245.25 3.48 o 0 2 1 11.62 11.23 0.17 o 1 2 1 0.84 0.22 0.04 o 2 2 1 159.83 153.51 2.06 o 3 2 1 82.53 78.13 1.01 o 4 2 1 3.63 3.40 0.18 o 5 2 1 18.13 18.21 0.59 o 6 2 1 1.09 0.93 0.23 o -7 3 1 51.64 50.33 2.45 o -6 3 1 4.53 4.27 0.53 o -5 3 1 52.89 51.76 2.43 o -4 3 1 72.40 70.74 1.88 o -3 3 1 65.40 62.41 1.02 o -2 3 1 125.66 120.81 1.52 o -1 3 1 734.81 693.56 8.23 o 0 3 1 30.53 37.33 0.47 o 1 3 1 137.21 158.84 1.77 o 2 3 1 69.21 80.43 1.25 o 3 3 1 56.46 61.39 0.85 o 4 3 1 1.47 0.87 0.09 o 5 3 1 23.30 22.32 0.60 o 6 3 1 42.41 42.07 1.46 o -6 4 1 10.82 10.90 0.54 o -5 4 1 49.63 49.11 1.19 o -4 4 1 1.89 2.22 0.12 o -3 4 1 84.52 88.54 1.12 o -2 4 1 16.65 16.51 0.27 o -1 4 1 505.79 587.04 7.29 o 0 4 1 109.29 117.18 1.42 o 1 4 1 979.03 1115.52 12.31 o 2 4 1 33.24 38.11 0.46 o 3 4 1 68.89 81.24 1.10 o 4 4 1 140.62 141.45 3.13 o 5 4 1 40.54 40.58 1.42 o 6 4 1 3.25 3.05 0.35 o -7 5 1 5.17 4.93 0.40 o -6 5 1 2.91 2.68 0.38 o -5 5 1 18.39 18.87 0.50 o -4 5 1 92.25 98.06 1.44 o -3 5 1 11.88 12.36 0.21 o -2 5 1 2.34 2.52 0.11 o -1 5 1 265.22 279.31 3.49 o 0 5 1 10.47 9.97 0.18 o 1 5 1 21.00 27.80 0.37 o 2 5 1 24.25 23.75 0.32 o 3 5 1 60.59 60.18 1.16 o 4 5 1 1.44 1.94 0.19 o 5 5 1 77.39 71.15 2.34 o -6 6 1 39.80 36.93 1.68 o -5 6 1 11.17 10.89 0.70 o -4 6 1 8.69 7.56 0.25 o -3 6 1 5.91 5.66 0.18 o -2 6 1 3.89 4.97 0.14 o -1 6 1 34.03 37.52 0.55 o 0 6 1 35.93 36.19 0.50 o 1 6 1 42.46 40.68 0.53 o 2 6 1 27.41 22.31 0.40 o 3 6 1 251.30 246.01 5.39 o 4 6 1 152.30 142.82 4.48 o -6 7 1 12.49 11.77 0.79 o -5 7 1 14.46 13.47 0.88 o -4 7 1 0.06 0.07 0.17 o -3 7 1 43.21 43.53 1.04 o -2 7 1 0.30 0.32 0.10 o -1 7 1 32.16 31.81 0.44 o 0 7 1 19.18 16.44 0.27 o 1 7 1 97.13 99.68 1.45 o 2 7 1 0.96 1.20 0.15 o 3 7 1 2.04 2.24 0.23 o -5 8 1 490.30 535.38 21.94 o -4 8 1 0.01 0.33 0.35 o -3 8 1 152.85 154.70 3.95 o -2 8 1 16.17 17.45 0.51 o -1 8 1 3.81 2.68 0.16 o 0 8 1 62.67 69.81 1.39 o 1 8 1 1.20 0.98 0.19 o 2 8 1 46.18 46.07 1.18 o -4 9 1 9.92 9.22 0.89 o -3 9 1 4.00 3.21 0.30 o -2 9 1 0.26 -0.17 0.17 o -1 9 1 18.43 18.77 0.73 o 0 9 1 0.26 0.21 0.30 o 1 9 1 0.03 0.07 0.22 o -1 -9 2 15.96 19.21 0.91 o 0 -9 2 7.21 6.54 0.58 o 1 -9 2 3.46 3.35 0.39 o 2 -9 2 103.34 105.69 2.96 o 3 -9 2 1.55 2.19 0.50 o -3 -8 2 41.27 42.29 1.53 o -2 -8 2 80.46 81.82 1.61 o -1 -8 2 65.45 69.01 1.69 o 0 -8 2 17.92 16.12 0.49 o 1 -8 2 3.00 2.26 0.27 o 2 -8 2 11.04 12.01 0.56 o 3 -8 2 2.26 2.06 0.27 o 4 -8 2 0.53 0.35 0.37 o -4 -7 2 24.89 26.30 1.05 o -3 -7 2 372.00 363.80 7.94 o -2 -7 2 1.80 1.58 0.15 o -1 -7 2 239.02 249.09 3.37 o 0 -7 2 112.46 118.92 1.64 o 1 -7 2 153.26 158.63 2.54 o 2 -7 2 38.82 39.65 1.20 o 3 -7 2 16.46 14.68 0.68 o 4 -7 2 11.69 12.31 0.87 o 5 -7 2 5.79 5.15 0.65 o -5 -6 2 0.05 -0.08 0.37 o -4 -6 2 1.60 1.28 0.28 o -3 -6 2 351.61 352.48 7.68 o -2 -6 2 26.65 27.86 0.49 o -1 -6 2 1231.15 1285.93 17.05 o 0 -6 2 22.05 23.58 0.38 o 1 -6 2 652.02 664.64 9.24 o 2 -6 2 25.92 24.92 0.42 o 3 -6 2 87.84 87.97 1.55 o 4 -6 2 2.99 2.60 0.37 o 5 -6 2 34.96 36.57 1.73 o 6 -6 2 0.06 -0.23 0.27 o -6 -5 2 19.40 19.02 0.84 o -5 -5 2 1.41 1.38 0.28 o -4 -5 2 7.46 6.55 0.31 o -3 -5 2 60.17 59.98 1.14 o -2 -5 2 140.03 145.43 1.88 o -1 -5 2 64.55 64.70 0.91 o 0 -5 2 0.18 0.80 0.07 o 1 -5 2 27.23 26.48 0.41 o 2 -5 2 35.16 33.29 0.54 o 3 -5 2 22.26 23.92 0.39 o 4 -5 2 0.27 0.16 0.09 o 5 -5 2 2.24 1.96 0.31 o 6 -5 2 10.32 10.41 0.66 o -6 -4 2 1.08 1.00 0.25 o -5 -4 2 1.83 1.39 0.16 o -4 -4 2 55.50 56.93 1.08 o -3 -4 2 51.19 52.66 0.77 o -2 -4 2 0.79 0.73 0.06 o -1 -4 2 172.43 189.44 2.32 o 0 -4 2 155.29 169.98 2.09 o 1 -4 2 126.20 136.69 1.83 o 2 -4 2 44.74 57.11 0.79 o 3 -4 2 131.20 136.59 1.92 o 4 -4 2 105.52 113.49 2.44 o 5 -4 2 0.16 0.53 0.23 o 6 -4 2 4.69 4.67 0.43 o -7 -3 2 0.77 0.38 0.24 o -6 -3 2 0.82 0.66 0.22 o -5 -3 2 0.37 -0.05 0.10 o -4 -3 2 0.01 0.03 0.08 o -3 -3 2 109.23 110.35 1.83 o -2 -3 2 83.64 83.42 1.11 o -1 -3 2 2.61 3.67 0.11 o 0 -3 2 930.36 958.90 11.78 o 1 -3 2 9.78 7.27 0.16 o 2 -3 2 602.10 620.32 8.66 o 3 -3 2 184.73 183.02 2.33 o 4 -3 2 203.65 212.36 4.09 o 5 -3 2 84.37 84.78 2.83 o 6 -3 2 33.52 32.41 2.91 o 7 -3 2 9.82 9.25 0.58 o -7 -2 2 140.35 134.67 4.18 o -6 -2 2 1.45 1.48 0.27 o -5 -2 2 4.62 4.79 0.17 o -4 -2 2 23.60 26.65 0.50 o -3 -2 2 1.65 1.44 0.07 o -2 -2 2 105.26 101.10 1.67 o -1 -2 2 24.53 18.69 0.25 o 0 -2 2 413.06 399.23 4.71 o 1 -2 2 7.95 9.77 0.22 o 2 -2 2 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