#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/84/2208474.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_2208474_Fobs loop_ _publ_author_name 'Frye, Brian C.' 'Mashuta, Mark S.' 'Mullins, Christopher S.' 'Grapperhaus, Craig A.' 'Buchanan, Robert M.' _publ_section_title ; Ethyl 1-methylimidazole-2-carboxylate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1548 _journal_page_last o1549 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.797 _cell_angle_gamma 90.000 _cell_length_a 7.1040 _cell_length_b 15.2244 _cell_length_c 7.4511 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7580 _[local]_cod_data_source_file ac2012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rmb274 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.78 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 0 193.44 212.57 1.64 o 3 0 0 947.29 990.68 7.39 o 4 0 0 6525.72 6852.44 62.37 o 5 0 0 523.33 528.84 6.26 o 6 0 0 1075.33 1074.61 12.17 o 7 0 0 182.69 169.37 3.62 o 8 0 0 129.42 132.27 2.43 o 1 1 0 278.90 308.43 2.19 o 2 1 0 1734.75 1694.67 22.33 o 3 1 0 170.14 177.33 1.27 o 4 1 0 1114.83 1126.59 6.97 o 5 1 0 0.28 0.39 0.14 o 6 1 0 529.43 512.50 4.42 o 7 1 0 13.08 12.64 0.55 o 8 1 0 171.12 159.95 2.02 o 1 2 0 0.99 0.84 0.05 o 2 2 0 3270.66 3230.15 23.95 o 3 2 0 4.83 5.38 0.23 o 4 2 0 1461.47 1476.02 9.05 o 5 2 0 21.05 21.09 0.40 o 6 2 0 629.21 612.54 4.49 o 7 2 0 30.82 29.28 0.65 o 8 2 0 268.50 254.64 2.71 o 1 3 0 977.17 1012.36 6.54 o 2 3 0 44.19 42.95 0.42 o 3 3 0 383.57 404.01 2.96 o 4 3 0 88.79 89.20 0.89 o 5 3 0 71.46 71.19 0.82 o 6 3 0 104.70 99.62 1.09 o 7 3 0 7.18 7.12 0.33 o 8 3 0 104.46 96.71 1.42 o 0 4 0 58.31 47.55 0.87 o 1 4 0 86.31 88.26 0.67 o 2 4 0 36.47 32.91 0.39 o 3 4 0 147.33 146.72 1.24 o 4 4 0 17.83 17.71 0.34 o 5 4 0 75.90 68.60 0.80 o 6 4 0 1.95 2.58 0.19 o 7 4 0 23.54 20.57 0.48 o 8 4 0 0.14 0.26 0.16 o 1 5 0 59.83 59.74 0.52 o 2 5 0 37.49 34.11 0.36 o 3 5 0 24.80 28.93 0.34 o 4 5 0 17.56 14.83 0.31 o 5 5 0 96.13 96.70 1.66 o 6 5 0 38.54 34.54 0.58 o 7 5 0 136.51 130.23 1.40 o 8 5 0 44.88 43.59 1.06 o 0 6 0 54.22 54.83 0.71 o 1 6 0 74.71 77.73 0.70 o 2 6 0 14.08 11.66 0.21 o 3 6 0 141.47 138.35 1.09 o 4 6 0 18.17 15.76 0.33 o 5 6 0 75.54 69.95 0.84 o 6 6 0 30.18 29.79 0.59 o 7 6 0 21.15 18.43 0.45 o 8 6 0 21.73 25.47 0.89 o 1 7 0 1693.78 1839.72 11.82 o 2 7 0 190.15 200.16 1.46 o 3 7 0 475.77 492.78 3.30 o 4 7 0 262.36 265.42 4.80 o 5 7 0 66.97 68.63 0.85 o 6 7 0 151.59 146.89 1.35 o 7 7 0 4.84 5.10 0.34 o 8 7 0 54.10 54.28 1.79 o 0 8 0 464.72 527.90 4.92 o 1 8 0 7.80 8.18 0.23 o 2 8 0 317.66 338.96 2.34 o 3 8 0 52.76 52.94 0.57 o 4 8 0 101.67 95.23 1.01 o 5 8 0 44.81 44.70 0.67 o 6 8 0 7.49 6.68 0.60 o 7 8 0 12.14 13.63 0.47 o 1 9 0 126.17 136.02 1.10 o 2 9 0 30.40 33.59 0.43 o 3 9 0 92.61 95.98 0.98 o 4 9 0 59.83 56.67 0.73 o 5 9 0 50.34 49.83 0.84 o 6 9 0 47.71 45.03 1.08 o 7 9 0 29.80 28.98 0.69 o 0 10 0 1118.86 1205.57 10.86 o 1 10 0 1.59 1.69 0.12 o 2 10 0 714.47 732.17 4.81 o 3 10 0 3.69 4.00 0.20 o 4 10 0 262.36 252.86 2.46 o 5 10 0 0.01 -0.05 0.17 o 6 10 0 83.58 79.32 1.39 o 7 10 0 1.58 2.25 0.37 o 1 11 0 63.78 58.23 0.67 o 2 11 0 0.80 0.67 0.10 o 3 11 0 69.72 67.63 0.95 o 4 11 0 3.15 3.52 0.27 o 5 11 0 65.14 62.20 1.00 o 6 11 0 5.32 6.56 0.58 o 7 11 0 46.33 46.51 2.10 o 0 12 0 326.73 306.56 3.17 o 1 12 0 11.39 10.97 0.27 o 2 12 0 241.17 220.75 2.64 o 3 12 0 41.62 39.22 0.71 o 4 12 0 142.14 143.06 1.67 o 5 12 0 33.67 31.87 1.11 o 6 12 0 71.89 71.48 1.71 o 1 13 0 112.86 109.96 1.31 o 2 13 0 2.55 1.78 0.18 o 3 13 0 35.14 34.11 0.81 o 4 13 0 4.20 4.35 0.42 o 5 13 0 8.69 8.94 0.52 o 6 13 0 8.11 10.02 1.72 o 0 14 0 41.59 33.14 1.19 o 1 14 0 0.70 1.06 0.16 o 2 14 0 27.96 25.65 0.57 o 3 14 0 1.29 1.97 0.30 o 4 14 0 19.52 20.16 0.69 o 5 14 0 0.43 0.44 0.31 o 6 14 0 13.16 14.99 0.90 o 1 15 0 111.71 113.87 2.07 o 2 15 0 0.21 0.48 0.19 o 3 15 0 66.76 68.69 1.26 o 4 15 0 0.62 0.68 0.34 o 5 15 0 26.00 29.64 0.99 o 0 16 0 10.59 11.61 0.83 o 1 16 0 3.47 3.64 0.35 o 2 16 0 12.52 15.47 1.02 o 3 16 0 23.23 24.49 1.43 o 4 16 0 20.45 23.50 0.96 o 5 16 0 35.29 37.44 1.91 o 1 17 0 0.04 0.15 0.17 o 2 17 0 3.42 4.15 0.59 o 3 17 0 1.01 1.11 0.66 o 4 17 0 2.99 4.94 0.93 o 0 18 0 3.01 1.89 0.45 o 1 18 0 2.23 2.58 0.34 o 2 18 0 4.12 4.50 0.61 o 1 19 0 2.63 1.92 0.33 o -8 1 1 93.02 81.02 1.23 o -7 1 1 0.41 0.24 0.13 o -6 1 1 230.73 226.89 1.95 o -5 1 1 50.15 53.66 0.71 o -4 1 1 640.81 664.81 3.92 o -3 1 1 568.55 582.71 3.40 o -2 1 1 1079.77 1105.10 6.98 o -1 1 1 2852.86 2712.35 30.79 o 0 1 1 564.02 578.29 3.74 o 1 1 1 3097.81 3052.90 25.01 o 2 1 1 89.73 91.38 0.72 o 3 1 1 943.40 973.99 6.19 o 4 1 1 2.61 3.31 0.64 o 5 1 1 260.50 251.04 2.39 o 6 1 1 0.06 -0.03 0.12 o 7 1 1 75.75 71.57 1.11 o 8 1 1 0.04 0.59 0.30 o -8 2 1 1.30 2.40 0.25 o -7 2 1 0.01 0.15 0.11 o -6 2 1 0.04 0.01 0.09 o -5 2 1 1.37 1.45 0.16 o -4 2 1 41.43 40.00 0.40 o -3 2 1 113.24 106.88 0.76 o -2 2 1 750.70 736.58 4.20 o -1 2 1 1666.05 1575.67 10.21 o 0 2 1 1455.57 1414.38 14.34 o 1 2 1 3301.88 3240.58 21.05 o 2 2 1 336.79 352.07 2.11 o 3 2 1 1515.02 1570.38 9.56 o 4 2 1 9.71 11.85 0.28 o 5 2 1 594.84 588.19 4.92 o 6 2 1 6.24 5.30 0.35 o 7 2 1 215.23 201.03 2.22 o 8 2 1 15.91 16.19 0.76 o -8 3 1 4.69 5.82 0.28 o -7 3 1 31.81 31.07 0.63 o -6 3 1 39.56 38.19 0.60 o -5 3 1 154.95 154.67 1.40 o -4 3 1 71.04 68.56 0.73 o -3 3 1 587.91 592.58 3.82 o -2 3 1 57.95 55.81 0.50 o -1 3 1 650.26 689.77 4.79 o 0 3 1 29.44 29.17 0.27 o 1 3 1 0.58 0.33 0.15 o 2 3 1 566.63 560.67 3.62 o 3 3 1 259.37 263.09 1.82 o 4 3 1 351.06 344.82 2.37 o 5 3 1 488.35 483.83 3.60 o 6 3 1 93.03 84.68 1.16 o 7 3 1 443.87 427.10 3.97 o 8 3 1 12.39 12.88 0.69 o -8 4 1 31.15 29.67 0.70 o -7 4 1 23.37 23.15 0.49 o -6 4 1 10.37 10.02 0.34 o -5 4 1 44.35 41.55 0.58 o -4 4 1 28.79 24.05 0.38 o -3 4 1 7.89 7.13 0.18 o -2 4 1 251.60 242.69 1.65 o -1 4 1 572.92 542.12 3.48 o 0 4 1 620.46 635.68 4.04 o 1 4 1 986.73 977.53 6.14 o 2 4 1 191.07 185.29 1.33 o 3 4 1 254.69 255.63 1.66 o 4 4 1 1.16 0.98 0.10 o 5 4 1 33.06 30.92 0.51 o 6 4 1 6.77 5.58 0.48 o 7 4 1 6.47 6.67 0.33 o 8 4 1 14.49 13.81 0.81 o -8 5 1 0.09 -0.12 0.13 o -7 5 1 50.90 52.04 0.89 o -6 5 1 9.43 8.49 0.60 o -5 5 1 43.78 42.02 0.59 o -4 5 1 31.89 34.32 0.48 o -3 5 1 12.10 12.34 0.21 o -2 5 1 46.91 50.58 0.50 o -1 5 1 38.65 34.48 0.34 o 0 5 1 63.26 61.58 0.56 o 1 5 1 5.92 5.74 0.14 o 2 5 1 3.81 4.09 0.13 o 3 5 1 2.21 2.11 0.14 o 4 5 1 0.42 1.08 0.32 o 5 5 1 4.60 3.96 0.30 o 6 5 1 2.11 1.44 0.16 o 7 5 1 0.78 0.92 0.18 o -8 6 1 4.44 4.12 0.30 o -7 6 1 151.38 145.45 1.71 o -6 6 1 9.05 10.11 0.35 o -5 6 1 228.45 234.38 1.99 o -4 6 1 8.21 8.10 0.23 o -3 6 1 478.13 483.17 3.20 o -2 6 1 48.13 39.75 0.41 o -1 6 1 906.54 930.93 5.88 o 0 6 1 98.97 85.14 0.70 o 1 6 1 445.63 441.92 3.14 o 2 6 1 1.06 -0.06 0.06 o 3 6 1 144.86 137.78 1.25 o 4 6 1 3.65 5.38 0.22 o 5 6 1 55.19 53.32 0.80 o 6 6 1 4.60 5.34 0.34 o 7 6 1 19.10 18.14 0.55 o -8 7 1 0.96 0.59 0.19 o -7 7 1 87.28 87.61 1.48 o -6 7 1 1.06 1.03 0.22 o -5 7 1 246.80 248.06 2.40 o -4 7 1 0.17 0.29 0.09 o -3 7 1 492.40 508.36 3.38 o -2 7 1 2.50 1.96 0.10 o -1 7 1 813.81 879.56 5.60 o 0 7 1 1.53 3.09 0.12 o 1 7 1 316.66 349.79 2.38 o 2 7 1 26.54 30.25 0.43 o 3 7 1 52.05 49.64 0.62 o 4 7 1 7.03 6.97 0.25 o 5 7 1 28.76 23.76 0.46 o 6 7 1 0.67 0.53 0.12 o 7 7 1 20.23 18.97 0.57 o -8 8 1 0.61 0.45 0.20 o -7 8 1 1.76 1.50 0.28 o -6 8 1 0.20 0.23 0.20 o -5 8 1 128.10 133.53 1.53 o -4 8 1 14.75 14.28 0.39 o -3 8 1 610.41 620.17 4.09 o -2 8 1 148.59 171.31 1.30 o -1 8 1 1231.94 1241.93 7.84 o 0 8 1 176.63 213.70 1.55 o 1 8 1 804.17 787.26 5.08 o 2 8 1 29.39 33.74 0.47 o 3 8 1 179.62 173.28 1.69 o 4 8 1 0.96 0.94 0.16 o 5 8 1 23.41 21.17 0.48 o 6 8 1 2.40 3.05 0.35 o 7 8 1 0.03 -0.06 0.36 o -7 9 1 29.14 29.63 0.86 o -6 9 1 24.06 23.61 0.69 o -5 9 1 11.06 9.90 0.38 o -4 9 1 47.86 48.99 1.02 o -3 9 1 10.68 16.88 0.73 o -2 9 1 5.11 6.42 0.18 o -1 9 1 242.73 294.26 2.28 o 0 9 1 60.56 61.67 0.66 o 1 9 1 633.60 692.90 4.54 o 2 9 1 69.90 72.30 0.87 o 3 9 1 369.87 380.77 2.97 o 4 9 1 68.73 67.10 0.84 o 5 9 1 157.45 156.34 1.75 o 6 9 1 34.99 30.91 1.06 o -7 10 1 7.68 7.47 0.52 o -6 10 1 0.04 0.10 0.22 o -5 10 1 10.80 10.01 0.40 o -4 10 1 27.01 26.21 0.56 o -3 10 1 2.90 2.04 0.16 o -2 10 1 111.57 109.73 1.09 o -1 10 1 0.14 0.40 0.16 o 0 10 1 87.15 91.84 0.90 o 1 10 1 48.39 56.87 0.81 o 2 10 1 18.87 19.43 0.34 o 3 10 1 144.93 148.54 1.60 o 4 10 1 0.36 0.47 0.14 o 5 10 1 90.39 85.89 1.42 o 6 10 1 20.10 18.74 0.87 o -7 11 1 1.81 1.71 0.40 o -6 11 1 106.84 100.23 1.40 o -5 11 1 1.66 1.66 0.24 o -4 11 1 89.07 84.30 1.14 o -3 11 1 28.89 25.26 0.62 o -2 11 1 19.73 17.91 0.72 o -1 11 1 47.91 42.28 0.59 o 0 11 1 11.54 10.19 0.25 o 1 11 1 32.21 30.12 0.43 o 2 11 1 19.10 19.19 0.72 o 3 11 1 10.65 10.07 0.35 o 4 11 1 3.91 4.72 0.28 o 5 11 1 3.82 4.73 0.46 o 6 11 1 0.00 -0.07 0.47 o -7 12 1 44.85 44.59 2.03 o -6 12 1 26.46 28.28 0.73 o -5 12 1 105.72 102.50 1.38 o -4 12 1 35.55 34.00 0.69 o -3 12 1 192.78 185.38 2.68 o -2 12 1 12.69 11.50 0.32 o -1 12 1 312.51 315.17 2.57 o 0 12 1 0.76 0.91 0.15 o 1 12 1 411.63 409.69 3.18 o 2 12 1 44.37 42.40 0.62 o 3 12 1 302.87 302.24 2.86 o 4 12 1 68.46 70.61 2.09 o 5 12 1 176.72 183.99 2.46 o 6 12 1 35.69 36.30 1.25 o -6 13 1 168.94 169.89 2.06 o -5 13 1 31.69 33.32 0.75 o -4 13 1 468.11 453.74 4.34 o -3 13 1 101.24 102.19 1.39 o -2 13 1 749.08 710.24 5.92 o -1 13 1 216.45 212.90 2.14 o 0 13 1 722.79 687.44 5.74 o 1 13 1 184.83 176.71 1.86 o 2 13 1 357.90 344.88 3.70 o 3 13 1 70.47 67.61 1.21 o 4 13 1 76.24 75.22 1.35 o 5 13 1 16.28 18.06 0.71 o 6 13 1 1.90 1.39 0.67 o -6 14 1 110.55 119.95 3.34 o -5 14 1 140.57 145.83 2.59 o -4 14 1 99.07 109.14 1.66 o -3 14 1 248.71 250.71 2.91 o -2 14 1 40.32 45.36 0.78 o -1 14 1 279.48 269.72 2.62 o 0 14 1 0.66 0.27 0.17 o 1 14 1 194.77 189.05 2.00 o 2 14 1 47.82 42.62 1.19 o 3 14 1 90.89 90.16 1.48 o 4 14 1 67.77 65.78 1.29 o 5 14 1 35.00 37.71 1.02 o -6 15 1 97.09 106.64 3.30 o -5 15 1 124.06 125.95 2.41 o -4 15 1 74.11 70.70 1.61 o -3 15 1 114.31 112.33 1.67 o -2 15 1 34.24 27.43 0.61 o -1 15 1 57.71 53.88 0.88 o 0 15 1 12.55 9.80 0.37 o 1 15 1 17.05 16.25 0.56 o 2 15 1 8.14 7.14 0.55 o 3 15 1 0.45 0.89 0.35 o 4 15 1 5.17 5.20 0.62 o 5 15 1 1.11 1.23 0.40 o -5 16 1 0.07 0.22 0.40 o -4 16 1 0.54 0.77 0.38 o -3 16 1 2.00 3.39 0.45 o -2 16 1 8.67 7.73 0.39 o -1 16 1 9.35 10.68 0.47 o 0 16 1 14.44 11.06 0.66 o 1 16 1 17.28 15.71 0.69 o 2 16 1 13.23 12.35 0.72 o 3 16 1 16.38 15.38 0.85 o 4 16 1 11.07 10.18 1.33 o -4 17 1 9.00 9.20 1.11 o -3 17 1 45.06 49.78 1.37 o -2 17 1 11.25 10.20 0.90 o -1 17 1 18.72 24.99 0.91 o 0 17 1 10.26 12.71 0.65 o 1 17 1 2.04 3.31 0.36 o 2 17 1 7.51 10.55 0.70 o 3 17 1 0.57 0.43 0.41 o 4 17 1 5.98 7.05 1.10 o -3 18 1 71.12 78.36 2.79 o -2 18 1 3.19 4.24 0.40 o -1 18 1 127.97 135.31 2.53 o 0 18 1 1.37 1.82 0.56 o 1 18 1 118.25 126.21 2.42 o 2 18 1 1.02 2.33 0.63 o -1 19 1 0.04 0.61 0.40 o 0 19 1 8.41 13.62 0.73 o -9 0 2 3.28 4.75 0.65 o -8 0 2 98.24 97.51 1.92 o -7 0 2 38.64 38.56 0.82 o -6 0 2 229.78 240.38 2.58 o -5 0 2 123.88 122.15 1.46 o -4 0 2 748.82 774.02 7.05 o -3 0 2 73.40 71.43 1.34 o -2 0 2 3125.92 3042.66 29.00 o -1 0 2 236.09 240.07 3.10 o 0 0 2 5021.72 4594.75 153.77 o 1 0 2 821.87 832.24 7.43 o 2 0 2 2023.02 2054.84 18.39 o 3 0 2 382.68 389.61 3.74 o 4 0 2 703.13 719.19 8.26 o 5 0 2 194.71 188.36 3.30 o 6 0 2 238.05 238.84 3.47 o 7 0 2 61.45 64.52 1.54 o -9 1 2 2.87 3.12 0.55 o -8 1 2 13.31 15.62 0.44 o -7 1 2 0.34 0.58 0.13 o -6 1 2 57.52 57.35 0.81 o -5 1 2 73.70 75.89 0.74 o -4 1 2 212.43 212.17 1.55 o -3 1 2 630.00 633.67 4.07 o -2 1 2 588.19 599.06 5.01 o -1 1 2 1871.89 1816.09 12.25 o 0 1 2 503.27 500.80 3.21 o 1 1 2 826.02 831.23 5.25 o 2 1 2 137.12 140.40 1.06 o 3 1 2 51.45 51.68 0.60 o 4 1 2 12.89 12.79 0.36 o 5 1 2 0.12 0.05 0.12 o 6 1 2 4.68 3.73 0.25 o 7 1 2 10.88 9.75 0.41 o -9 2 2 2.13 2.50 0.52 o -8 2 2 54.71 51.97 0.97 o -7 2 2 26.97 27.13 0.73 o -6 2 2 115.53 114.32 1.16 o -5 2 2 107.48 105.01 1.00 o -4 2 2 267.39 266.05 1.71 o -3 2 2 207.61 205.28 1.45 o -2 2 2 794.74 744.02 4.71 o -1 2 2 303.62 322.05 1.96 o 0 2 2 366.03 331.64 2.18 o 1 2 2 6.04 7.05 0.20 o 2 2 2 115.01 110.94 0.88 o 3 2 2 11.03 11.18 0.33 o 4 2 2 31.18 28.56 0.54 o 5 2 2 2.29 2.18 0.21 o 6 2 2 1.93 2.27 0.23 o 7 2 2 0.21 0.22 0.14 o -8 3 2 99.77 100.68 1.57 o -7 3 2 26.36 27.20 0.53 o -6 3 2 144.50 137.37 1.64 o -5 3 2 8.51 7.98 0.21 o -4 3 2 278.60 270.10 1.74 o -3 3 2 22.12 19.48 0.24 o -2 3 2 119.04 125.58 0.90 o -1 3 2 70.18 63.30 0.45 o 0 3 2 112.60 122.21 1.00 o 1 3 2 18.35 17.38 0.25 o 2 3 2 525.97 529.37 3.47 o 3 3 2 18.82 17.99 0.34 o 4 3 2 237.19 222.19 2.14 o 5 3 2 1.97 1.99 0.21 o 6 3 2 74.31 72.73 1.10 o 7 3 2 0.07 0.21 0.16 o -8 4 2 43.51 45.05 0.87 o -7 4 2 1.19 0.75 0.21 o -6 4 2 52.82 47.01 1.32 o -5 4 2 14.85 15.13 0.33 o -4 4 2 10.13 9.06 0.20 o 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