#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205742.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_2205742_Fobs loop_ _publ_author_name 'Jin, Chuan-Ming' 'Gong, Chu-Ru' _publ_section_title ; Bis(2-methylimidazol-1-yl)methane ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1494 _journal_page_last o1495 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.599 _cell_angle_gamma 90.000 _cell_length_a 12.3711 _cell_length_b 8.6873 _cell_length_c 9.9175 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file hk6004Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd25113 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.91 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 2940.06 2189.74 20.51 o 4 0 0 2275.19 1990.45 24.31 o 6 0 0 807.02 872.55 18.54 o 8 0 0 1.86 2.09 1.72 o 10 0 0 708.11 763.52 23.21 o 12 0 0 0.07 0.49 2.95 o 1 1 0 6445.73 6072.32 294.16 o 3 1 0 135.11 115.89 5.34 o 5 1 0 90.04 72.40 3.50 o 7 1 0 244.77 267.96 18.48 o 9 1 0 152.09 139.05 6.68 o 11 1 0 1.26 0.88 1.82 o 0 2 0 1007.54 1531.10 525.61 o 2 2 0 3880.54 3830.62 208.90 o 4 2 0 594.16 518.89 37.70 o 6 2 0 591.38 546.72 29.97 o 8 2 0 173.44 165.57 11.04 o 10 2 0 22.63 29.98 3.68 o 12 2 0 31.23 38.31 5.41 o 1 3 0 663.73 926.57 148.86 o 3 3 0 1208.45 1526.68 87.77 o 5 3 0 80.44 93.89 6.21 o 7 3 0 16.08 17.32 2.18 o 9 3 0 64.46 70.34 6.28 o 11 3 0 35.96 39.80 8.10 o 0 4 0 925.17 1233.69 472.01 o 2 4 0 20.41 21.15 2.53 o 4 4 0 562.35 775.65 91.29 o 6 4 0 49.13 41.27 4.31 o 8 4 0 78.36 79.63 4.21 o 10 4 0 1.46 4.40 2.21 o 1 5 0 83.84 106.32 23.08 o 3 5 0 19.87 22.01 3.17 o 5 5 0 3.16 2.65 0.91 o 7 5 0 74.78 76.05 11.30 o 9 5 0 14.05 13.75 2.62 o 11 5 0 37.68 50.16 6.33 o 0 6 0 71.03 118.57 48.01 o 2 6 0 306.83 320.27 60.06 o 4 6 0 41.93 39.76 2.92 o 6 6 0 60.98 56.00 5.27 o 8 6 0 36.50 41.58 6.75 o 10 6 0 5.96 8.17 4.24 o 1 7 0 0.21 0.56 0.82 o 3 7 0 91.59 103.33 17.95 o 5 7 0 11.61 9.15 1.98 o 7 7 0 10.53 8.66 2.69 o 9 7 0 0.89 0.00 2.00 o 0 8 0 302.05 359.65 140.53 o 2 8 0 21.38 25.42 4.16 o 4 8 0 74.71 73.51 13.13 o 6 8 0 1.82 1.76 1.45 o 8 8 0 3.07 7.17 2.91 o 1 9 0 102.71 123.45 38.79 o 3 9 0 0.96 2.94 2.15 o 5 9 0 12.63 10.30 6.14 o 0 10 0 118.60 94.79 9.82 o 2 10 0 4.26 3.19 3.44 o -13 1 1 39.46 50.37 6.03 o -11 1 1 137.84 152.62 7.86 o -9 1 1 158.91 168.45 7.29 o -7 1 1 203.80 211.07 6.90 o -5 1 1 133.67 147.68 4.82 o -3 1 1 6122.28 5703.83 448.13 o -1 1 1 4802.81 5291.34 524.57 o 1 1 1 1907.23 1887.54 71.26 o 3 1 1 182.38 177.97 3.98 o 5 1 1 129.22 102.17 5.90 o 7 1 1 454.15 427.73 8.55 o 9 1 1 0.66 -0.31 1.10 o 11 1 1 33.83 36.15 5.11 o -12 2 1 85.67 109.94 6.02 o -10 2 1 26.03 32.08 3.41 o -8 2 1 222.37 216.20 16.39 o -6 2 1 82.37 98.16 16.64 o -4 2 1 266.68 223.49 16.75 o -2 2 1 8411.21 8799.87 1211.77 o 0 2 1 454.76 632.46 88.20 o 2 2 1 0.75 10.26 6.35 o 4 2 1 1214.44 1143.97 60.10 o 6 2 1 2.86 1.83 0.84 o 8 2 1 227.19 220.93 15.49 o 10 2 1 3.13 4.34 2.30 o -11 3 1 0.69 0.20 1.35 o -9 3 1 6.03 5.00 1.53 o -7 3 1 120.48 123.73 13.91 o -5 3 1 132.65 119.39 8.33 o -3 3 1 132.87 192.96 23.59 o -1 3 1 1120.90 1358.17 365.21 o 1 3 1 87.97 73.35 17.94 o 3 3 1 136.99 155.19 8.41 o 5 3 1 5.44 7.38 1.33 o 7 3 1 46.27 48.14 3.47 o 9 3 1 126.19 116.43 7.07 o 11 3 1 9.05 8.79 3.02 o -12 4 1 19.21 27.40 4.86 o -10 4 1 13.55 19.71 2.86 o -8 4 1 77.38 72.29 4.01 o -6 4 1 514.14 509.35 33.62 o -4 4 1 268.43 337.39 25.29 o -2 4 1 32.67 44.05 8.08 o 0 4 1 62.86 78.11 19.31 o 2 4 1 93.67 126.25 13.87 o 4 4 1 650.76 793.01 67.94 o 6 4 1 12.17 9.98 2.29 o 8 4 1 26.48 33.27 4.43 o 10 4 1 14.74 18.76 5.71 o -11 5 1 0.04 -0.37 2.82 o -9 5 1 1.44 1.46 1.37 o -7 5 1 0.00 0.12 0.78 o -5 5 1 10.84 10.69 1.50 o -3 5 1 16.33 18.31 3.39 o -1 5 1 0.41 1.17 0.61 o 1 5 1 1.93 2.71 0.73 o 3 5 1 48.78 60.47 6.52 o 5 5 1 20.26 16.75 2.91 o 7 5 1 48.45 43.48 5.96 o 9 5 1 38.46 37.58 5.17 o -10 6 1 6.59 10.17 3.04 o -8 6 1 60.41 61.11 6.51 o -6 6 1 276.63 263.22 16.51 o -4 6 1 100.42 101.36 12.57 o -2 6 1 40.55 61.08 12.00 o 0 6 1 54.50 60.35 12.73 o 2 6 1 367.55 433.33 57.41 o 4 6 1 435.21 433.99 46.44 o 6 6 1 181.94 178.29 34.93 o 8 6 1 126.52 140.98 18.17 o -9 7 1 0.21 -0.50 1.62 o -7 7 1 30.76 27.92 5.25 o -5 7 1 0.14 1.69 1.01 o -3 7 1 91.65 116.72 21.18 o -1 7 1 74.92 95.54 22.67 o 1 7 1 0.16 0.91 0.83 o 3 7 1 50.38 61.92 11.44 o 5 7 1 1.68 0.97 1.18 o 7 7 1 50.45 50.25 7.43 o -8 8 1 5.83 8.72 2.32 o -6 8 1 104.64 123.66 14.56 o -4 8 1 41.05 56.76 9.18 o -2 8 1 71.50 90.80 18.40 o 0 8 1 2.19 2.95 1.37 o 2 8 1 0.28 1.47 1.62 o 4 8 1 182.91 212.56 70.73 o 6 8 1 3.74 2.27 2.18 o -7 9 1 1.96 2.42 2.20 o -5 9 1 45.63 43.52 11.42 o -3 9 1 0.04 0.75 1.35 o -1 9 1 13.03 21.34 6.13 o 1 9 1 21.03 30.41 14.31 o 3 9 1 0.00 1.07 1.91 o 5 9 1 2.52 2.91 2.18 o -4 10 1 1.83 3.19 3.44 o -2 10 1 66.75 54.44 6.10 o 0 10 1 27.47 38.71 12.71 o 2 10 1 32.85 41.97 20.57 o -12 0 2 1.49 0.86 2.58 o -10 0 2 505.08 548.14 19.40 o -8 0 2 567.82 500.99 16.21 o -6 0 2 142.39 133.23 7.12 o -4 0 2 2.80 1.11 0.74 o -2 0 2 815.54 1221.83 189.64 o 0 0 2 9686.41 7739.73 212.80 o 2 0 2 3267.24 2624.57 18.72 o 4 0 2 690.63 565.09 12.65 o 6 0 2 23.23 29.96 4.05 o 8 0 2 186.19 176.99 14.24 o 10 0 2 107.77 114.20 10.68 o -13 1 2 8.50 10.30 3.34 o -11 1 2 45.34 53.20 5.02 o -9 1 2 108.70 108.78 8.66 o -7 1 2 19.66 29.12 2.81 o -5 1 2 1182.30 1124.37 67.60 o -3 1 2 5269.43 4704.85 549.27 o -1 1 2 721.58 850.92 130.41 o 1 1 2 1138.17 972.51 49.35 o 3 1 2 11.13 15.44 1.29 o 5 1 2 73.35 79.53 3.19 o 7 1 2 183.04 156.10 5.30 o 9 1 2 63.76 61.36 5.36 o 11 1 2 8.02 13.23 3.60 o -12 2 2 34.87 43.85 5.29 o -10 2 2 92.34 102.07 8.84 o -8 2 2 198.91 213.13 17.25 o -6 2 2 1597.06 1668.92 194.38 o -4 2 2 318.73 277.71 29.33 o -2 2 2 19575.50 17698.19 1110.31 o 0 2 2 241.55 229.96 38.92 o 2 2 2 142.06 145.04 5.07 o 6 2 2 5.83 6.03 1.28 o 8 2 2 329.26 294.59 17.25 o 10 2 2 4.67 3.38 2.26 o -13 3 2 23.48 34.45 5.31 o -11 3 2 8.69 7.92 2.05 o -9 3 2 1.20 3.08 1.28 o -7 3 2 110.19 118.14 6.46 o -5 3 2 526.73 583.33 53.91 o -3 3 2 0.75 0.49 0.35 o -1 3 2 588.43 879.46 135.62 o 1 3 2 153.06 186.48 19.65 o 3 3 2 8.82 11.62 1.13 o 5 3 2 899.95 868.19 29.16 o 7 3 2 0.08 -0.49 1.03 o 9 3 2 4.86 7.21 2.62 o -12 4 2 0.04 1.12 1.86 o -10 4 2 14.69 13.53 2.50 o -8 4 2 439.75 400.05 33.54 o -6 4 2 7.71 10.09 1.49 o -4 4 2 2875.61 2906.15 366.08 o -2 4 2 393.86 611.07 122.96 o 0 4 2 0.82 2.48 0.55 o 2 4 2 633.02 654.14 73.80 o 4 4 2 21.89 21.79 3.05 o 6 4 2 813.52 762.26 79.88 o 8 4 2 136.03 165.39 10.13 o 10 4 2 18.71 18.30 4.08 o -11 5 2 7.67 8.96 2.77 o -9 5 2 199.72 175.82 10.65 o -7 5 2 65.13 57.81 3.34 o -5 5 2 0.88 2.86 0.89 o -3 5 2 180.86 218.72 51.64 o -1 5 2 2.19 3.38 0.96 o 1 5 2 1313.24 1673.04 187.07 o 3 5 2 1.21 2.84 5.53 o 5 5 2 129.36 118.07 19.16 o 7 5 2 127.50 126.35 12.28 o 9 5 2 18.24 25.74 4.56 o -10 6 2 4.45 3.95 2.09 o -8 6 2 6.88 5.90 1.49 o -6 6 2 198.45 187.56 15.63 o -4 6 2 3.40 5.22 1.14 o -2 6 2 320.63 389.52 87.18 o 0 6 2 59.31 95.28 18.01 o 2 6 2 114.11 103.71 15.41 o 4 6 2 10.71 9.57 2.58 o 6 6 2 41.05 40.85 5.08 o 8 6 2 8.20 2.45 2.09 o -9 7 2 51.17 54.75 8.82 o -7 7 2 101.24 88.85 6.94 o -5 7 2 0.42 1.43 1.02 o -3 7 2 60.93 71.35 15.14 o -1 7 2 9.41 14.10 4.62 o 1 7 2 24.82 43.68 16.76 o 3 7 2 29.88 33.17 7.18 o 5 7 2 27.97 32.20 4.59 o 7 7 2 37.74 41.35 5.55 o -8 8 2 1.24 -0.31 1.56 o -6 8 2 21.83 18.81 2.93 o -4 8 2 0.13 1.21 1.25 o -2 8 2 63.41 72.19 19.18 o 0 8 2 102.31 110.13 46.78 o 2 8 2 0.24 -1.47 1.47 o 4 8 2 9.58 5.96 3.44 o 6 8 2 10.90 12.73 4.05 o -7 9 2 2.43 1.74 2.12 o -5 9 2 27.06 29.87 3.77 o -3 9 2 69.86 67.73 10.29 o -1 9 2 25.34 38.94 19.46 o 1 9 2 4.40 5.48 3.19 o 3 9 2 0.40 0.07 2.06 o -4 10 2 9.89 9.11 3.94 o -2 10 2 0.29 0.80 2.12 o 0 10 2 23.64 33.44 14.67 o -13 1 3 47.90 63.06 6.55 o -11 1 3 1.45 -0.12 1.47 o -9 1 3 74.75 77.23 7.74 o -7 1 3 218.75 180.65 6.42 o -5 1 3 138.87 112.63 7.66 o -3 1 3 2829.30 4074.12 533.99 o -1 1 3 5.02 6.64 0.47 o 1 1 3 66.69 73.11 3.30 o 3 1 3 678.93 623.93 19.24 o 5 1 3 1.17 0.08 0.64 o 7 1 3 9.02 7.18 2.17 o 9 1 3 9.51 11.84 3.17 o -14 2 3 3.84 8.18 3.27 o -12 2 3 138.78 168.39 9.21 o -10 2 3 55.51 54.90 6.88 o -8 2 3 71.86 65.98 5.34 o -6 2 3 951.95 1053.83 80.89 o -4 2 3 230.54 333.79 51.95 o -2 2 3 2572.10 2979.88 593.10 o 0 2 3 478.56 574.76 58.61 o 2 2 3 1110.58 1253.20 76.87 o 4 2 3 859.68 755.69 45.99 o 6 2 3 1.63 4.66 1.62 o 8 2 3 17.01 11.34 2.80 o 10 2 3 0.11 -0.37 2.58 o -13 3 3 0.24 0.42 1.69 o -11 3 3 227.16 222.86 13.43 o -9 3 3 108.93 107.44 5.24 o -7 3 3 157.49 124.70 9.07 o -5 3 3 1619.93 1808.44 241.47 o -3 3 3 182.93 206.09 22.19 o -1 3 3 1101.85 1455.52 321.11 o 1 3 3 0.27 2.28 0.79 o 3 3 3 37.77 44.03 3.49 o 5 3 3 350.96 318.92 15.66 o 7 3 3 26.03 22.36 3.99 o 9 3 3 24.81 20.44 4.04 o -12 4 3 1.00 3.56 1.83 o -10 4 3 16.39 18.18 2.68 o -8 4 3 57.62 65.07 4.15 o -6 4 3 14.12 11.79 1.52 o -4 4 3 1000.95 1224.42 170.33 o -2 4 3 1.53 1.27 0.52 o 0 4 3 96.82 120.32 18.71 o 2 4 3 893.15 1036.16 152.71 o 4 4 3 20.73 31.45 3.85 o 6 4 3 12.33 14.52 3.01 o 8 4 3 34.34 33.47 4.88 o -11 5 3 15.08 15.65 2.78 o -9 5 3 23.47 14.88 2.10 o -7 5 3 14.54 16.62 1.98 o -5 5 3 136.66 161.40 32.43 o -3 5 3 4.00 6.36 1.84 o -1 5 3 77.72 75.33 16.16 o 1 5 3 26.84 54.44 7.08 o 3 5 3 81.38 76.10 11.42 o 5 5 3 50.67 50.09 8.53 o 7 5 3 0.16 1.38 1.64 o -10 6 3 5.81 3.59 1.65 o -8 6 3 62.30 64.65 5.09 o -6 6 3 13.37 12.49 1.81 o -4 6 3 152.27 151.52 35.77 o -2 6 3 58.48 69.18 16.22 o 0 6 3 26.14 37.73 3.42 o 2 6 3 199.20 224.06 60.04 o 4 6 3 83.07 85.54 16.15 o 6 6 3 24.47 21.27 3.85 o 8 6 3 9.54 12.23 3.56 o -9 7 3 1.05 1.52 1.46 o -7 7 3 11.13 8.56 2.07 o -5 7 3 35.93 38.55 7.67 o -3 7 3 111.61 118.94 30.64 o -1 7 3 243.16 289.48 105.11 o 1 7 3 7.40 7.32 5.65 o 3 7 3 70.59 79.28 21.80 o 5 7 3 110.54 114.71 26.34 o 7 7 3 0.06 0.48 1.95 o -8 8 3 3.59 3.99 1.88 o -6 8 3 13.16 11.59 2.44 o -4 8 3 96.93 100.62 22.93 o -2 8 3 141.20 186.88 72.94 o 0 8 3 143.53 180.90 68.46 o 2 8 3 176.86 189.64 65.94 o 4 8 3 151.79 170.30 47.89 o -7 9 3 1.43 1.03 1.75 o -5 9 3 6.44 5.40 1.97 o -3 9 3 16.40 26.69 10.87 o -1 9 3 2.75 2.60 2.21 o 1 9 3 3.09 4.72 4.54 o 3 9 3 5.85 11.85 4.97 o -2 10 3 48.80 59.30 18.48 o -14 0 4 33.95 39.91 8.10 o -12 0 4 140.02 148.09 11.42 o -10 0 4 134.96 139.61 9.82 o -8 0 4 1641.21 1715.15 31.07 o -6 0 4 10.84 13.51 2.82 o -4 0 4 509.96 630.73 120.65 o 0 0 4 1202.73 1031.67 42.77 o 2 0 4 1016.90 940.99 56.91 o 4 0 4 78.59 62.97 6.32 o 6 0 4 97.34 92.09 8.10 o 8 0 4 14.74 24.44 6.14 o -13 1 4 88.56 111.55 7.55 o -11 1 4 0.18 -0.24 1.27 o -9 1 4 148.54 152.27 6.85 o -7 1 4 3.65 1.50 0.77 o -5 1 4 15.04 18.33 2.91 o -3 1 4 1325.17 1712.11 185.47 o -1 1 4 442.49 490.16 31.72 o 1 1 4 489.99 414.47 20.38 o 3 1 4 25.83 8.20 6.61 o 5 1 4 0.64 0.47 0.84 o 7 1 4 105.96 97.33 6.33 o 9 1 4 0.55 -0.06 1.74 o -14 2 4 3.23 4.13 2.73 o -12 2 4 25.58 38.57 5.08 o -10 2 4 316.77 305.88 22.10 o -8 2 4 19.14 19.76 2.39 o -6 2 4 124.62 117.52 9.06 o -4 2 4 442.13 566.57 94.00 o -2 2 4 108.62 125.30 16.88 o 0 2 4 2236.16 2394.41 278.27 o 2 2 4 81.29 66.58 5.32 o 4 2 4 188.55 174.87 14.49 o 6 2 4 500.55 468.57 10.91 o 8 2 4 51.21 50.96 5.75 o -13 3 4 4.83 6.91 2.27 o -11 3 4 25.33 22.47 3.77 o -9 3 4 8.97 5.73 1.86 o -7 3 4 0.70 0.54 0.75 o -5 3 4 1179.54 1314.76 205.31 o -3 3 4 21.40 32.76 5.17 o -1 3 4 1808.85 2113.34 406.17 o 1 3 4 295.82 331.85 41.23 o 3 3 4 131.88 133.41 11.39 o 5 3 4 13.12 12.44 2.12 o 7 3 4 29.28 35.67 4.73 o -12 4 4 0.39 1.75 1.50 o -10 4 4 39.76 43.33 4.78 o -8 4 4 121.93 105.48 6.27 o -6 4 4 26.65 26.51 2.04 o -4 4 4 3259.31 3835.64 644.40 o -2 4 4 513.75 695.46 156.66 o 0 4 4 20.86 37.65 4.10 o 2 4 4 169.69 214.33 27.33 o 4 4 4 0.01 0.44 1.02 o 6 4 4 289.48 263.43 34.63 o 8 4 4 25.23 27.00 4.64 o -11 5 4 6.14 7.22 2.12 o -9 5 4 132.01 112.17 8.03 o -7 5 4 287.25 268.85 41.17 o -5 5 4 134.42 157.55 33.11 o -3 5 4 471.19 504.86 142.84 o -1 5 4 0.25 1.26 0.92 o 1 5 4 17.72 20.61 3.48 o 3 5 4 611.40 606.16 148.39 o 5 5 4 93.53 83.81 16.52 o 7 5 4 14.13 11.74 3.21 o -12 6 4 0.45 1.07 2.21 o -10 6 4 9.31 11.23 2.47 o -8 6 4 1.57 1.99 1.37 o -6 6 4 115.97 88.15 10.58 o -4 6 4 70.03 64.08 13.57 o -2 6 4 1.44 2.05 1.41 o 0 6 4 33.67 34.22 5.51 o 2 6 4 87.05 94.49 28.30 o 4 6 4 75.00 76.60 17.19 o 6 6 4 3.27 6.43 2.55 o -9 7 4 0.48 1.73 1.46 o -7 7 4 12.75 11.96 3.11 o -5 7 4 57.50 55.39 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