#------------------------------------------------------------------------------ #$Date: 2011-03-09 10:38:09 +0200 (Wed, 09 Mar 2011) $ #$Revision: 14261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229011.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_2229011_Fobs loop_ _publ_author_name 'Zheng, Zheng' 'Geng, Wen-Qian' 'Wu, Zhi-Chao' 'Zhou, Hong-Ping' _publ_section_title ; 4-(Imidazol-1-yl)benzoic acid ; _journal_coeditor_code CV5031 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o524 _journal_volume 67 _journal_year 2011 _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 101.023 _cell_angle_gamma 90.000 _cell_length_a 4.1443 _cell_length_b 6.6561 _cell_length_c 15.7060 _exptl_crystal_F_000 196.00 _reflns_d_resolution_high 0.8265 _[local]_cod_data_source_file cv5031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zz in P1 Pc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.62 _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 1 0 0 98.12 89.94 3.66 o 2 0 0 80.95 85.06 2.39 o 3 0 0 22.26 25.42 1.79 o 4 0 0 0.68 -0.78 1.30 o 0 1 0 101.17 101.31 2.92 o 1 1 0 3909.25 3874.09 20.50 o 2 1 0 39.92 40.81 1.26 o 3 1 0 1.60 1.01 0.60 o 4 1 0 0.16 -0.10 0.93 o 0 2 0 55.87 60.58 1.67 o 1 2 0 324.86 328.67 3.02 o 2 2 0 240.45 272.01 4.46 o 3 2 0 17.85 16.77 2.47 o 4 2 0 4.31 3.91 1.11 o 0 3 0 1115.28 1220.61 11.73 o 1 3 0 80.30 85.57 1.67 o 2 3 0 23.58 24.82 1.57 o 3 3 0 4.38 3.42 0.97 o 4 3 0 0.14 0.29 0.95 o 0 4 0 191.70 198.71 4.26 o 1 4 0 198.86 204.87 3.01 o 2 4 0 7.20 6.44 1.19 o 3 4 0 14.75 15.37 1.69 o 4 4 0 5.22 4.44 1.42 o 0 5 0 47.07 46.06 2.37 o 1 5 0 22.84 23.43 2.85 o 2 5 0 4.95 7.75 1.79 o 3 5 0 4.01 5.14 1.29 o 0 6 0 82.02 73.35 3.26 o 1 6 0 4.76 2.71 0.96 o 2 6 0 18.46 17.29 1.82 o 3 6 0 5.97 5.70 1.51 o 0 7 0 3.07 1.65 1.91 o 1 7 0 29.02 31.79 2.33 o 2 7 0 3.62 2.93 1.28 o 0 8 0 0.02 2.41 2.33 o -4 1 1 0.51 0.23 1.00 o -3 1 1 11.62 11.48 1.68 o -2 1 1 28.72 27.06 0.91 o -1 1 1 589.99 593.66 5.26 o 0 1 1 1127.00 1130.10 6.44 o 1 1 1 2118.53 2085.77 10.36 o 2 1 1 169.02 161.64 2.34 o 3 1 1 1.32 0.19 0.54 o 4 1 1 1.11 0.61 1.04 o -4 2 1 0.37 1.34 0.97 o -3 2 1 4.39 3.54 0.89 o -2 2 1 43.21 46.59 1.78 o -1 2 1 3.34 3.82 0.51 o 0 2 1 73.75 71.88 1.50 o 1 2 1 71.20 70.43 1.31 o 2 2 1 80.77 87.53 1.74 o 3 2 1 29.37 28.04 4.30 o 4 2 1 0.58 -0.12 0.93 o -4 3 1 11.61 10.94 1.65 o -3 3 1 21.76 21.63 1.77 o -2 3 1 82.55 82.32 2.55 o -1 3 1 5.30 5.67 0.63 o 0 3 1 95.01 95.52 2.17 o 1 3 1 159.63 169.95 2.45 o 2 3 1 3.47 6.05 0.97 o 3 3 1 1.12 -0.30 0.64 o 4 3 1 16.37 15.61 2.61 o -4 4 1 3.56 3.74 1.40 o -3 4 1 5.54 5.51 1.20 o -2 4 1 11.86 11.67 2.64 o -1 4 1 42.84 41.54 1.37 o 0 4 1 127.03 143.89 2.54 o 1 4 1 116.08 123.40 2.33 o 2 4 1 5.25 5.74 1.31 o 3 4 1 10.10 10.33 1.52 o 4 4 1 0.47 0.83 1.00 o -3 5 1 6.78 6.72 1.43 o -2 5 1 7.23 7.08 1.52 o -1 5 1 69.64 75.71 2.63 o 0 5 1 13.52 12.79 2.02 o 1 5 1 6.48 5.01 0.97 o 2 5 1 75.42 66.22 2.70 o 3 5 1 7.73 7.29 1.46 o -3 6 1 1.64 1.81 1.25 o -2 6 1 0.02 -0.03 0.85 o -1 6 1 2.66 3.18 0.98 o 0 6 1 11.41 11.47 1.20 o 1 6 1 25.38 20.73 2.56 o 2 6 1 1.12 1.09 0.93 o 3 6 1 1.16 -0.99 1.32 o -2 7 1 4.92 3.18 1.26 o -1 7 1 2.49 3.30 1.19 o 0 7 1 16.50 12.65 2.09 o 1 7 1 11.55 14.45 1.81 o 2 7 1 0.02 1.07 1.32 o 0 8 1 2.09 2.39 1.62 o -4 0 2 49.78 54.67 4.86 o -3 0 2 32.83 34.03 1.90 o -2 0 2 316.49 298.77 4.51 o -1 0 2 63.13 53.39 1.07 o 0 0 2 24.98 18.15 0.46 o 1 0 2 10736.30 9793.28 98.19 o 2 0 2 27.17 23.80 1.78 o 3 0 2 44.94 43.57 2.32 o 4 0 2 3.50 1.39 1.60 o -4 1 2 4.46 4.27 1.41 o -3 1 2 11.92 12.83 1.22 o -2 1 2 57.46 55.25 1.21 o -1 1 2 258.93 252.65 2.99 o 0 1 2 1539.96 1514.14 11.78 o 1 1 2 105.64 97.25 1.25 o 2 1 2 1066.56 1030.70 6.51 o 3 1 2 27.33 29.07 2.06 o 4 1 2 1.82 3.28 1.40 o -4 2 2 6.85 7.65 1.38 o -3 2 2 16.04 18.38 1.51 o -2 2 2 3.88 3.73 0.71 o -1 2 2 20.19 21.51 0.58 o 0 2 2 101.89 107.27 2.02 o 1 2 2 13.32 13.81 0.55 o 2 2 2 342.83 353.85 3.94 o 3 2 2 145.15 152.02 3.89 o 4 2 2 6.08 6.71 1.71 o -4 3 2 5.99 4.67 1.28 o -3 3 2 3.55 1.21 0.82 o -2 3 2 8.84 8.82 1.10 o -1 3 2 30.93 30.03 1.00 o 0 3 2 1.06 0.65 0.34 o 1 3 2 410.21 434.11 4.28 o 2 3 2 22.47 27.82 1.95 o 3 3 2 29.47 29.17 2.89 o 4 3 2 6.71 6.77 2.00 o -4 4 2 15.16 22.00 5.36 o -3 4 2 30.34 36.69 3.90 o -2 4 2 49.76 51.30 3.99 o -1 4 2 50.99 47.25 1.44 o 0 4 2 156.83 174.83 3.29 o 1 4 2 49.01 46.29 2.48 o 2 4 2 45.64 43.40 2.10 o 3 4 2 0.65 1.38 0.92 o 4 4 2 1.94 2.25 1.24 o -3 5 2 8.93 8.49 1.55 o -2 5 2 1.45 1.27 1.27 o -1 5 2 3.78 5.47 1.59 o 0 5 2 30.71 30.15 1.44 o 1 5 2 22.05 16.08 2.83 o 2 5 2 3.75 3.44 1.01 o 3 5 2 3.83 3.98 1.20 o -3 6 2 5.08 3.31 1.34 o -2 6 2 12.30 12.63 2.09 o -1 6 2 14.21 16.25 1.69 o 0 6 2 2.37 1.77 0.69 o 1 6 2 67.46 66.67 2.76 o 2 6 2 3.16 4.12 1.16 o 3 6 2 7.61 6.78 2.00 o -2 7 2 1.16 0.87 1.12 o -1 7 2 4.93 6.79 1.39 o 0 7 2 37.66 43.13 3.21 o 1 7 2 1.75 1.32 1.31 o 2 7 2 6.34 5.14 1.76 o 0 8 2 0.96 2.48 2.32 o -4 1 3 2.70 2.53 1.23 o -3 1 3 18.31 23.52 3.08 o -2 1 3 117.02 110.24 3.18 o -1 1 3 175.69 171.06 1.68 o 0 1 3 121.51 107.62 1.30 o 1 1 3 38.46 36.24 0.83 o 2 1 3 478.55 470.24 3.97 o 3 1 3 22.02 21.34 2.30 o 4 1 3 2.03 3.46 1.37 o -4 2 3 6.62 9.64 1.46 o -3 2 3 12.49 13.42 1.38 o -2 2 3 66.59 73.85 1.51 o -1 2 3 18.10 18.07 0.65 o 0 2 3 128.30 137.66 1.66 o 1 2 3 6.74 7.66 0.49 o 2 2 3 23.88 28.01 1.72 o 3 2 3 43.35 44.03 3.09 o 4 2 3 6.34 6.96 1.39 o -4 3 3 33.92 40.54 2.61 o -3 3 3 61.71 62.98 3.30 o -2 3 3 34.57 37.81 1.85 o -1 3 3 285.41 291.45 3.74 o 0 3 3 18.88 23.43 0.95 o 1 3 3 12.68 15.27 0.98 o 2 3 3 46.92 49.61 1.98 o 3 3 3 5.64 5.14 1.17 o 4 3 3 9.38 9.89 1.65 o -4 4 3 11.61 17.06 4.58 o -3 4 3 32.29 34.47 4.42 o -2 4 3 18.39 18.95 1.71 o -1 4 3 26.57 30.98 1.24 o 0 4 3 76.42 79.44 1.91 o 1 4 3 32.83 34.06 1.33 o 2 4 3 33.99 33.30 2.80 o 3 4 3 0.10 0.93 0.90 o 4 4 3 7.06 6.62 1.85 o -3 5 3 14.39 17.43 1.93 o -2 5 3 107.60 104.87 7.41 o -1 5 3 1.40 0.45 0.63 o 0 5 3 19.82 20.23 1.23 o 1 5 3 49.64 54.51 2.27 o 2 5 3 15.23 14.89 2.07 o 3 5 3 25.15 23.29 2.75 o -3 6 3 25.34 26.62 3.03 o -2 6 3 1.53 0.23 0.93 o -1 6 3 4.10 3.40 1.03 o 0 6 3 8.42 10.25 1.32 o 1 6 3 2.31 2.18 0.95 o 2 6 3 13.74 8.59 4.39 o -2 7 3 1.02 1.27 1.19 o -1 7 3 4.57 5.64 1.35 o 0 7 3 1.20 1.70 2.05 o 1 7 3 7.17 3.24 1.47 o 2 7 3 4.58 8.63 1.97 o -4 0 4 17.72 17.32 3.14 o -3 0 4 293.44 283.53 9.55 o -2 0 4 193.34 184.16 3.33 o -1 0 4 365.09 314.00 5.72 o 0 0 4 162.29 131.09 3.46 o 1 0 4 283.45 266.02 4.02 o 2 0 4 465.32 483.74 5.44 o 3 0 4 36.42 35.88 2.26 o 4 0 4 11.90 12.43 2.88 o -4 1 4 26.28 24.91 2.51 o -3 1 4 34.73 39.13 1.85 o -2 1 4 229.88 228.70 2.36 o -1 1 4 60.25 60.33 0.95 o 0 1 4 645.26 610.97 4.54 o 1 1 4 29.01 29.53 0.89 o 2 1 4 59.74 60.67 1.56 o 3 1 4 93.90 91.81 2.87 o 4 1 4 3.83 1.98 1.31 o -4 2 4 1.34 0.74 0.91 o -3 2 4 38.85 41.96 2.07 o -2 2 4 9.01 9.10 0.80 o -1 2 4 143.89 156.53 1.84 o 0 2 4 342.99 334.56 2.85 o 1 2 4 210.10 191.60 2.17 o 2 2 4 12.10 12.09 0.90 o 3 2 4 67.82 70.70 2.62 o 4 2 4 21.71 18.40 1.98 o -4 3 4 10.30 9.39 2.63 o -3 3 4 23.26 29.63 2.39 o -2 3 4 9.83 11.44 1.74 o -1 3 4 49.38 44.17 1.17 o 0 3 4 37.89 40.33 1.19 o 1 3 4 30.07 27.55 0.94 o 2 3 4 22.65 22.55 1.65 o 3 3 4 0.54 0.71 0.79 o 4 3 4 8.93 5.05 1.62 o -4 4 4 2.24 1.95 1.16 o -3 4 4 63.69 66.40 2.94 o -2 4 4 132.13 135.83 3.57 o -1 4 4 26.91 30.55 1.25 o 0 4 4 40.77 38.64 1.87 o 1 4 4 10.53 11.96 0.91 o 2 4 4 1.94 2.68 0.80 o 3 4 4 5.92 6.54 1.67 o -3 5 4 12.49 15.15 3.60 o -2 5 4 19.22 17.90 2.09 o -1 5 4 4.40 4.29 0.95 o 0 5 4 13.01 13.43 1.51 o 1 5 4 16.46 16.23 1.47 o 2 5 4 3.71 3.94 1.31 o 3 5 4 1.06 0.30 1.21 o -3 6 4 14.94 18.38 2.72 o -2 6 4 13.82 15.80 1.80 o -1 6 4 70.95 73.32 3.74 o 0 6 4 19.24 21.01 1.75 o 1 6 4 1.11 0.48 0.98 o 2 6 4 24.41 23.04 2.61 o -2 7 4 8.52 5.68 3.42 o -1 7 4 0.43 1.18 1.36 o 0 7 4 8.28 8.42 2.75 o 1 7 4 11.70 8.35 3.02 o 2 7 4 0.31 1.02 1.78 o -4 1 5 10.67 9.16 1.80 o -3 1 5 0.11 0.27 0.55 o -2 1 5 186.18 201.81 2.31 o -1 1 5 520.11 515.77 5.44 o 0 1 5 121.72 113.56 1.58 o 1 1 5 10.80 10.16 0.52 o 2 1 5 40.88 39.65 1.29 o 3 1 5 42.01 42.87 1.75 o 4 1 5 5.60 6.91 1.67 o -4 2 5 3.57 0.89 0.87 o -3 2 5 8.86 7.82 1.15 o -2 2 5 137.88 143.62 2.35 o -1 2 5 471.02 511.94 4.73 o 0 2 5 47.18 49.10 0.91 o 1 2 5 38.88 36.36 0.97 o 2 2 5 5.17 4.42 0.69 o 3 2 5 6.02 5.27 1.03 o 4 2 5 7.37 4.51 2.84 o -4 3 5 15.71 15.66 1.88 o -3 3 5 65.16 60.27 2.55 o -2 3 5 116.11 117.27 3.01 o -1 3 5 68.89 74.76 1.45 o 0 3 5 79.90 82.43 1.54 o 1 3 5 106.95 105.15 1.79 o 2 3 5 6.52 7.67 1.19 o 3 3 5 4.26 3.50 1.23 o 4 3 5 1.82 -0.27 1.23 o -4 4 5 0.93 2.27 1.22 o -3 4 5 50.02 53.66 3.68 o -2 4 5 73.24 75.27 2.71 o -1 4 5 32.33 32.50 1.14 o 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-3 2 6 25.14 28.57 1.81 o -2 2 6 131.38 132.65 2.74 o -1 2 6 2.49 1.78 0.41 o 0 2 6 391.81 402.77 3.72 o 1 2 6 75.50 67.16 1.26 o 2 2 6 13.47 13.28 1.01 o 3 2 6 7.96 8.04 1.76 o 4 2 6 5.88 3.76 1.92 o -4 3 6 2.74 4.10 1.24 o -3 3 6 4.81 4.03 1.00 o -2 3 6 51.49 54.87 2.11 o -1 3 6 5.35 6.18 0.56 o 0 3 6 65.88 67.49 1.30 o 1 3 6 8.97 8.73 1.26 o 2 3 6 14.63 14.49 1.31 o 3 3 6 0.10 0.88 1.08 o -4 4 6 2.89 4.82 1.53 o -3 4 6 2.04 2.54 0.99 o -2 4 6 80.31 77.54 3.22 o -1 4 6 169.20 160.13 4.05 o 0 4 6 55.73 57.33 2.10 o 1 4 6 4.34 3.13 0.82 o 2 4 6 4.93 4.23 1.21 o 3 4 6 2.56 3.63 1.40 o -3 5 6 6.59 7.64 1.52 o -2 5 6 24.35 23.75 1.93 o -1 5 6 1.93 1.98 0.81 o 0 5 6 8.57 8.77 1.19 o 1 5 6 9.04 8.54 1.52 o 2 5 6 5.98 5.24 1.42 o 3 5 6 0.21 -0.33 1.29 o -3 6 6 4.89 5.27 1.88 o -2 6 6 50.39 52.92 3.68 o -1 6 6 15.58 10.80 1.97 o 0 6 6 111.04 112.21 3.48 o 1 6 6 8.25 5.67 2.39 o 2 6 6 0.67 0.16 1.08 o -2 7 6 2.52 1.20 1.64 o -1 7 6 11.01 9.95 3.64 o 0 7 6 1.48 1.79 2.08 o 1 7 6 14.55 13.01 3.22 o -4 1 7 2.40 1.91 1.22 o -3 1 7 22.65 21.88 1.52 o -2 1 7 20.74 24.21 1.10 o -1 1 7 302.59 316.29 3.37 o 0 1 7 425.39 443.77 4.29 o 1 1 7 2.75 2.80 0.38 o 2 1 7 13.48 14.32 0.82 o 3 1 7 10.33 8.20 1.19 o 4 1 7 3.86 5.51 2.44 o -4 2 7 5.97 6.46 3.90 o -3 2 7 9.83 10.88 1.27 o -2 2 7 15.56 16.41 0.90 o -1 2 7 246.89 274.74 2.86 o 0 2 7 408.95 427.03 4.01 o 1 2 7 31.67 33.13 1.26 o 2 2 7 4.87 3.39 0.74 o 3 2 7 6.08 7.31 1.21 o 4 2 7 1.38 2.99 1.62 o -4 3 7 5.03 5.68 2.48 o -3 3 7 31.65 31.51 2.05 o -2 3 7 11.25 11.96 0.97 o -1 3 7 68.32 76.00 1.61 o 0 3 7 101.36 105.98 2.06 o 1 3 7 122.03 118.27 2.23 o 2 3 7 79.25 80.55 2.68 o 3 3 7 0.58 0.16 0.82 o -4 4 7 2.42 0.53 1.14 o -3 4 7 4.96 4.34 1.21 o -2 4 7 49.36 48.20 2.98 o -1 4 7 30.34 28.61 2.13 o 0 4 7 76.58 71.43 1.83 o 1 4 7 155.44 148.90 4.69 o 2 4 7 2.73 1.76 1.02 o 3 4 7 1.84 0.36 1.10 o -3 5 7 4.46 4.25 1.60 o -2 5 7 9.50 8.40 3.04 o -1 5 7 247.98 235.55 4.77 o 0 5 7 359.25 366.16 7.64 o 1 5 7 0.42 0.72 0.71 o 2 5 7 6.12 8.33 1.71 o 3 5 7 0.39 -0.25 1.41 o -3 6 7 1.17 1.80 1.66 o -2 6 7 17.09 14.70 2.39 o -1 6 7 76.91 84.06 4.14 o 0 6 7 37.48 36.94 2.26 o 1 6 7 47.20 43.74 3.25 o 2 6 7 0.30 -0.24 1.13 o -1 7 7 0.25 -0.23 1.29 o 0 7 7 1.41 2.82 2.34 o 1 7 7 27.09 31.76 4.83 o -4 0 8 6.85 11.29 2.82 o -3 0 8 15.79 16.40 1.26 o -2 0 8 65.86 72.03 2.04 o -1 0 8 34.28 33.48 1.76 o 0 0 8 47.88 42.07 1.40 o 1 0 8 331.12 330.56 4.41 o 2 0 8 60.98 67.10 3.29 o 3 0 8 12.43 16.35 2.88 o -4 1 8 5.54 8.50 3.81 o -3 1 8 17.99 16.65 2.12 o -2 1 8 6.92 7.03 0.58 o -1 1 8 83.70 83.73 1.41 o 0 1 8 296.81 313.99 3.32 o 1 1 8 27.39 30.48 1.00 o 2 1 8 2.17 2.02 0.54 o 3 1 8 9.08 9.73 2.06 o -4 2 8 6.79 10.66 2.99 o -3 2 8 0.36 -0.05 0.64 o -2 2 8 147.99 143.23 2.41 o -1 2 8 127.27 138.41 1.88 o 0 2 8 2.77 3.77 0.54 o 1 2 8 99.77 97.04 2.00 o 2 2 8 1.80 1.49 0.76 o 3 2 8 6.87 8.50 1.36 o -4 3 8 3.69 2.76 1.17 o -3 3 8 6.73 6.36 2.01 o -2 3 8 3.16 3.82 0.84 o -1 3 8 55.52 56.02 1.81 o 0 3 8 1.67 2.14 0.51 o 1 3 8 25.89 22.61 1.14 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