#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:34:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181176 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/55/2225539.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_2225539_Fobs loop_ _publ_author_name 'Ma, Qingshuang' 'Duan, Wenzeng' 'Ma, Yudao' 'Liu, Xiao' 'Qu, Bo' _publ_section_title ; 2-Methylbenzimidazolium nitrate ; _journal_coeditor_code GK2255 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o814 _journal_volume 66 _journal_year 2010 _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 99.398 _cell_angle_gamma 90.000 _cell_length_a 7.7112 _cell_length_b 15.1265 _cell_length_c 8.2699 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file gk2255Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.60 _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 2687.33 1982.55 60.21 o 2 0 0 1089.06 1007.69 22.09 o 3 0 0 3704.66 3564.19 63.66 o 4 0 0 123.99 128.86 3.36 o 5 0 0 3.57 5.49 0.56 o 6 0 0 7.96 11.04 0.90 o 7 0 0 16.78 20.27 1.30 o 9 0 0 11.61 10.40 1.89 o 1 1 0 1842.19 1631.81 39.98 o 2 1 0 930.83 869.52 19.11 o 3 1 0 23.23 19.07 0.73 o 4 1 0 88.01 85.95 1.98 o 5 1 0 701.21 720.45 9.35 o 6 1 0 7.20 7.13 0.50 o 7 1 0 9.86 8.23 0.83 o 8 1 0 15.88 16.71 1.97 o 9 1 0 1.50 0.80 0.98 o 0 2 0 4351.32 5142.65 156.37 o 1 2 0 363.53 390.83 12.00 o 2 2 0 2093.26 1869.62 51.38 o 3 2 0 6.39 4.98 0.54 o 4 2 0 307.72 275.33 4.71 o 5 2 0 7.17 9.52 0.73 o 6 2 0 3.50 6.50 0.73 o 7 2 0 9.80 10.33 0.91 o 8 2 0 8.26 7.94 1.21 o 9 2 0 3.26 1.55 1.01 o 1 3 0 5243.82 5551.66 98.02 o 2 3 0 2905.28 2813.29 42.01 o 3 3 0 74.82 62.76 1.95 o 4 3 0 5.50 7.22 0.41 o 5 3 0 8.10 9.92 0.57 o 6 3 0 11.38 12.27 0.87 o 7 3 0 0.46 0.39 0.64 o 8 3 0 2.31 1.34 0.77 o 0 4 0 1389.23 1523.47 33.17 o 1 4 0 470.44 483.02 7.56 o 2 4 0 163.01 162.15 2.55 o 3 4 0 557.02 540.57 11.78 o 4 4 0 372.97 359.68 5.25 o 5 4 0 52.66 55.84 1.14 o 6 4 0 16.52 14.84 0.79 o 7 4 0 59.81 55.34 2.22 o 8 4 0 1.36 -0.07 0.71 o 1 5 0 1338.44 1475.85 22.77 o 2 5 0 490.50 522.86 16.09 o 3 5 0 3.23 4.47 0.33 o 4 5 0 3.62 1.94 0.43 o 5 5 0 20.77 22.40 0.85 o 6 5 0 82.81 77.59 1.79 o 7 5 0 0.04 1.32 0.62 o 8 5 0 13.33 12.83 1.12 o 0 6 0 2.57 4.67 0.59 o 1 6 0 730.70 844.09 13.14 o 2 6 0 160.80 182.69 3.06 o 3 6 0 423.71 442.41 8.15 o 4 6 0 88.66 81.49 1.98 o 5 6 0 0.96 0.97 0.48 o 6 6 0 24.68 27.08 1.27 o 7 6 0 93.58 90.54 2.49 o 8 6 0 0.01 -0.72 0.88 o 1 7 0 256.93 302.04 4.91 o 2 7 0 432.05 512.48 8.14 o 3 7 0 72.71 79.19 1.53 o 4 7 0 3.51 4.46 0.56 o 5 7 0 61.58 59.72 1.74 o 6 7 0 21.98 21.91 1.21 o 7 7 0 10.97 14.25 1.13 o 8 7 0 0.00 0.49 1.47 o 0 8 0 113.53 125.91 4.15 o 1 8 0 95.95 114.16 2.09 o 2 8 0 43.59 47.85 1.10 o 3 8 0 0.66 2.78 0.46 o 4 8 0 5.97 6.39 0.91 o 5 8 0 2.14 1.42 1.05 o 6 8 0 3.39 3.17 0.82 o 7 8 0 16.89 17.02 3.23 o 8 8 0 0.08 -0.46 1.40 o 1 9 0 17.84 18.55 0.91 o 2 9 0 331.86 361.52 5.92 o 3 9 0 77.10 76.51 1.92 o 4 9 0 12.63 13.30 1.12 o 5 9 0 0.31 -0.83 0.59 o 6 9 0 61.35 66.17 2.56 o 7 9 0 16.99 16.55 2.97 o 0 10 0 689.28 752.42 16.86 o 1 10 0 161.49 180.38 3.20 o 2 10 0 20.48 25.81 1.38 o 3 10 0 7.60 6.89 0.96 o 4 10 0 0.58 1.32 1.16 o 5 10 0 4.50 3.57 0.81 o 6 10 0 11.67 9.17 1.63 o 7 10 0 0.61 0.47 1.09 o 1 11 0 18.86 19.99 0.84 o 2 11 0 108.68 109.11 3.24 o 3 11 0 21.11 24.88 1.65 o 4 11 0 280.37 277.52 9.39 o 5 11 0 160.13 156.24 6.49 o 6 11 0 2.66 2.42 1.14 o 7 11 0 1.77 2.71 1.99 o 0 12 0 152.37 178.05 4.66 o 1 12 0 62.10 60.78 1.81 o 2 12 0 9.00 7.60 0.85 o 3 12 0 2.09 1.99 1.25 o 4 12 0 14.26 14.36 1.44 o 5 12 0 18.52 26.61 1.75 o 6 12 0 1.17 -1.66 1.11 o 1 13 0 19.46 19.05 1.18 o 2 13 0 23.08 21.44 1.60 o 3 13 0 101.63 97.24 6.23 o 4 13 0 15.96 16.59 1.87 o 5 13 0 2.90 2.77 1.52 o 6 13 0 1.06 1.37 1.21 o 0 14 0 5.68 4.01 1.79 o 1 14 0 0.44 -1.06 0.70 o 2 14 0 31.39 29.62 1.46 o 3 14 0 34.88 35.01 1.90 o 4 14 0 0.43 0.63 0.98 o 5 14 0 16.70 16.08 1.69 o 1 15 0 65.63 71.96 2.81 o 2 15 0 30.26 31.75 2.32 o 3 15 0 3.32 3.68 1.17 o 4 15 0 14.05 15.66 1.60 o 5 15 0 0.38 -0.93 1.12 o 0 16 0 0.21 -0.29 1.60 o 1 16 0 4.90 6.68 1.40 o 2 16 0 3.81 2.52 1.19 o 3 16 0 3.80 1.94 1.17 o 4 16 0 10.74 10.71 1.52 o 1 17 0 0.66 -0.49 1.45 o 2 17 0 0.49 1.11 1.79 o 3 17 0 4.59 4.73 1.30 o 0 18 0 4.82 4.56 2.05 o -9 1 1 0.08 0.76 0.89 o -8 1 1 0.99 -0.11 0.68 o -7 1 1 26.99 28.51 1.05 o -6 1 1 25.91 25.18 0.78 o -5 1 1 9.04 13.82 0.56 o -4 1 1 35.76 30.63 0.72 o -3 1 1 95.76 77.12 1.27 o -2 1 1 146.97 131.51 2.49 o -1 1 1 1265.72 1205.82 25.84 o 0 1 1 2140.45 2270.15 44.92 o 1 1 1 1042.89 975.47 24.59 o 2 1 1 5812.51 5146.08 146.33 o 3 1 1 200.56 188.14 2.81 o 4 1 1 239.07 192.08 5.85 o 5 1 1 168.12 142.22 3.02 o 6 1 1 1.28 2.54 0.46 o 7 1 1 8.97 7.68 0.82 o 8 1 1 15.78 18.16 1.50 o -9 2 1 2.97 1.27 1.97 o -8 2 1 3.06 1.31 0.82 o -7 2 1 43.77 45.48 1.44 o -6 2 1 19.24 17.75 0.71 o -5 2 1 11.66 9.34 0.48 o -4 2 1 274.79 246.84 3.95 o -3 2 1 26.67 24.35 0.56 o -2 2 1 1112.64 1063.68 15.53 o -1 2 1 4434.54 4309.38 141.09 o 0 2 1 16.17 7.26 0.30 o 1 2 1 23.84 32.22 1.31 o 2 2 1 8.60 10.18 0.35 o 3 2 1 303.11 259.61 4.91 o 4 2 1 117.95 94.58 2.47 o 5 2 1 33.93 35.34 1.23 o 6 2 1 15.58 13.15 0.85 o 7 2 1 18.18 21.77 1.15 o 8 2 1 1.89 2.41 0.98 o -9 3 1 0.22 0.65 1.50 o -8 3 1 3.51 3.31 0.86 o -7 3 1 23.48 22.96 1.11 o -6 3 1 72.93 73.90 1.53 o -5 3 1 123.79 130.27 2.15 o -4 3 1 118.25 105.26 2.72 o -3 3 1 137.70 134.86 2.31 o -2 3 1 11.63 11.80 0.49 o -1 3 1 0.04 -0.38 0.25 o 0 3 1 282.82 306.19 5.55 o 1 3 1 42.99 48.54 1.09 o 2 3 1 64.88 55.76 1.29 o 3 3 1 438.70 378.74 8.79 o 4 3 1 95.13 74.26 1.41 o 5 3 1 24.26 24.04 0.88 o 6 3 1 0.15 0.37 0.50 o 7 3 1 3.50 4.86 0.76 o 8 3 1 19.27 19.18 1.24 o -8 4 1 0.01 -1.81 1.21 o -7 4 1 18.75 17.92 1.12 o -6 4 1 0.79 0.26 0.55 o -5 4 1 7.88 7.60 0.51 o -4 4 1 0.56 0.35 0.26 o -3 4 1 95.20 108.12 1.93 o -2 4 1 120.25 143.23 2.79 o -1 4 1 0.26 1.30 0.16 o 0 4 1 1281.02 1473.87 22.70 o 1 4 1 1163.27 1216.32 26.65 o 2 4 1 250.79 224.49 4.32 o 3 4 1 78.85 66.25 1.98 o 4 4 1 21.07 17.77 0.58 o 5 4 1 13.70 11.68 0.78 o 6 4 1 5.09 5.17 0.59 o 7 4 1 8.64 11.50 1.00 o 8 4 1 1.32 1.67 0.83 o -8 5 1 4.78 2.28 1.43 o -7 5 1 1.89 4.17 0.82 o -6 5 1 123.80 124.63 2.90 o -5 5 1 43.49 40.60 1.30 o -4 5 1 227.05 231.88 5.66 o -3 5 1 214.18 206.99 5.68 o -2 5 1 975.32 1015.30 15.78 o -1 5 1 11.81 6.40 0.64 o 0 5 1 384.10 462.69 7.29 o 1 5 1 7.50 2.76 0.29 o 2 5 1 257.94 243.32 4.71 o 3 5 1 1.01 2.02 0.50 o 4 5 1 218.43 216.21 3.80 o 5 5 1 235.82 225.05 4.02 o 6 5 1 0.00 0.11 0.47 o 7 5 1 35.00 38.70 1.55 o 8 5 1 1.83 2.84 0.88 o -8 6 1 3.91 4.24 1.12 o -7 6 1 3.63 5.83 2.64 o -6 6 1 60.65 62.56 1.87 o -5 6 1 11.80 12.07 0.79 o -4 6 1 383.16 357.57 7.27 o -3 6 1 346.49 380.70 4.85 o -2 6 1 63.54 71.27 1.41 o -1 6 1 490.95 593.91 9.35 o 0 6 1 591.31 676.07 10.58 o 1 6 1 1346.82 1462.28 26.31 o 2 6 1 10.68 12.35 0.62 o 3 6 1 812.26 816.84 23.14 o 4 6 1 0.19 -0.36 0.34 o 5 6 1 11.58 12.03 0.73 o 6 6 1 53.14 45.03 1.48 o 7 6 1 32.32 34.72 1.52 o 8 6 1 0.01 0.28 0.99 o -8 7 1 0.67 -0.03 1.19 o -7 7 1 1.42 2.00 1.00 o -6 7 1 132.01 132.77 7.33 o -5 7 1 24.18 19.68 1.63 o -4 7 1 0.09 0.16 0.30 o -3 7 1 83.01 95.52 2.05 o -2 7 1 2.08 8.44 0.47 o -1 7 1 334.63 313.93 5.12 o 0 7 1 0.33 0.86 0.25 o 1 7 1 170.84 168.45 3.52 o 2 7 1 120.67 135.34 2.82 o 3 7 1 0.19 0.45 0.93 o 4 7 1 6.07 8.93 0.75 o 5 7 1 0.94 1.08 0.59 o 6 7 1 40.76 42.24 1.60 o 7 7 1 3.24 5.35 0.92 o 8 7 1 8.70 11.12 1.38 o -8 8 1 1.62 3.31 1.14 o -7 8 1 24.77 21.54 2.23 o -6 8 1 4.29 6.14 1.19 o -5 8 1 78.30 78.17 6.71 o -4 8 1 44.48 45.28 1.18 o -3 8 1 19.10 23.80 0.77 o -2 8 1 39.86 41.60 1.03 o -1 8 1 951.93 1087.67 16.98 o 0 8 1 7.60 6.18 0.53 o 1 8 1 125.86 126.35 2.27 o 2 8 1 2.49 3.90 0.48 o 3 8 1 46.71 45.93 1.75 o 4 8 1 15.59 14.21 0.89 o 5 8 1 38.39 35.14 1.38 o 6 8 1 40.60 38.41 1.55 o 7 8 1 40.42 46.73 2.17 o -7 9 1 3.44 3.11 2.62 o -6 9 1 40.23 41.98 2.01 o -5 9 1 0.18 -1.40 1.12 o -4 9 1 36.08 30.32 1.51 o -3 9 1 52.25 53.62 1.27 o -2 9 1 177.87 182.20 3.21 o -1 9 1 261.00 267.27 4.49 o 0 9 1 245.65 240.40 4.07 o 1 9 1 37.50 41.55 1.04 o 2 9 1 249.31 265.79 5.25 o 3 9 1 189.90 170.08 4.48 o 4 9 1 25.50 23.41 1.45 o 5 9 1 0.75 -0.52 0.71 o 6 9 1 1.09 0.97 0.75 o 7 9 1 0.99 2.04 0.89 o -7 10 1 0.33 0.56 1.06 o -6 10 1 2.68 2.82 1.12 o -5 10 1 14.42 13.96 1.37 o -4 10 1 7.16 6.60 1.00 o -3 10 1 218.05 223.42 5.94 o -2 10 1 229.53 218.83 3.81 o -1 10 1 92.59 95.92 1.93 o 0 10 1 19.73 19.70 0.78 o 1 10 1 184.49 174.89 3.69 o 2 10 1 85.67 78.25 1.99 o 3 10 1 33.32 34.05 2.87 o 4 10 1 207.92 195.49 5.22 o 5 10 1 5.78 5.50 1.13 o 6 10 1 40.26 46.47 1.81 o 7 10 1 11.20 12.21 1.68 o -7 11 1 4.77 4.68 1.68 o -6 11 1 0.66 -0.33 0.96 o -5 11 1 68.34 64.85 3.03 o -4 11 1 10.70 10.38 1.24 o -3 11 1 56.12 54.08 1.69 o -2 11 1 33.28 38.41 1.36 o -1 11 1 25.44 23.47 0.91 o 0 11 1 46.75 43.32 1.18 o 1 11 1 139.11 137.14 3.09 o 2 11 1 31.22 33.62 1.50 o 3 11 1 6.24 4.94 0.97 o 4 11 1 17.78 17.10 1.48 o 5 11 1 5.79 5.37 0.97 o 6 11 1 0.23 0.07 0.82 o -6 12 1 4.79 2.56 1.19 o -5 12 1 1.49 3.18 1.06 o -4 12 1 4.67 4.54 1.12 o -3 12 1 230.63 225.63 5.06 o -2 12 1 213.17 202.90 4.31 o -1 12 1 35.20 34.56 1.52 o 0 12 1 487.56 484.59 9.30 o 1 12 1 8.48 11.36 0.94 o 2 12 1 1.51 2.84 0.91 o 3 12 1 2.98 2.75 1.04 o 4 12 1 27.34 26.22 1.73 o 5 12 1 15.28 15.23 1.63 o 6 12 1 4.25 1.36 1.12 o -6 13 1 26.61 30.78 1.98 o -5 13 1 4.30 5.16 1.26 o -4 13 1 1.83 1.51 0.98 o -3 13 1 12.18 15.67 1.42 o -2 13 1 0.03 -1.01 0.68 o -1 13 1 3.87 3.26 0.74 o 0 13 1 16.18 20.27 2.06 o 1 13 1 229.29 216.80 4.64 o 2 13 1 169.84 164.13 4.64 o 3 13 1 206.85 197.04 8.73 o 4 13 1 48.81 42.56 2.15 o 5 13 1 16.16 16.98 1.68 o 6 13 1 2.18 1.99 1.21 o -5 14 1 1.12 -0.15 1.10 o -4 14 1 15.97 15.87 1.52 o -3 14 1 20.90 19.25 1.60 o -2 14 1 156.26 138.85 3.31 o -1 14 1 225.54 210.52 5.73 o 0 14 1 109.56 104.10 3.61 o 1 14 1 34.38 32.03 1.52 o 2 14 1 28.40 31.00 1.83 o 3 14 1 68.20 69.35 4.81 o 4 14 1 0.59 0.83 1.10 o 5 14 1 3.23 2.80 1.23 o -5 15 1 5.17 6.91 2.74 o -4 15 1 17.75 18.75 1.71 o -3 15 1 9.82 8.72 1.52 o -2 15 1 63.37 63.74 2.03 o -1 15 1 66.01 70.29 2.88 o 0 15 1 2.18 1.58 1.12 o 1 15 1 38.91 40.01 1.71 o 2 15 1 0.24 1.28 1.05 o 3 15 1 1.58 -0.20 1.02 o 4 15 1 25.90 21.79 1.86 o -4 16 1 0.40 0.63 1.08 o -3 16 1 8.13 7.00 2.17 o -2 16 1 1.80 1.62 1.16 o -1 16 1 4.78 8.36 1.45 o 0 16 1 10.32 11.45 1.52 o 1 16 1 52.11 54.04 3.65 o 2 16 1 9.87 7.62 1.35 o 3 16 1 0.00 -1.91 1.27 o -3 17 1 7.56 6.03 2.18 o -2 17 1 5.86 5.67 2.02 o -1 17 1 0.16 -0.44 1.15 o 0 17 1 25.27 19.61 1.89 o 1 17 1 11.96 11.96 2.54 o 2 17 1 4.48 5.47 1.47 o -9 0 2 3.33 5.64 1.56 o -8 0 2 1.97 0.00 0.88 o -7 0 2 23.59 19.55 1.39 o -6 0 2 49.16 46.61 1.42 o -5 0 2 5.61 4.27 0.49 o -4 0 2 681.91 702.75 12.88 o -3 0 2 10.06 12.38 0.69 o -2 0 2 1.69 1.04 0.33 o -1 0 2 1413.56 1331.58 37.94 o 0 0 2 6413.89 5892.43 178.01 o 1 0 2 8069.45 7887.40 173.89 o 2 0 2 16.81 16.49 0.90 o 3 0 2 0.87 0.68 0.43 o 4 0 2 369.01 321.95 6.10 o 5 0 2 12.65 11.87 0.92 o 6 0 2 139.42 138.43 3.82 o 7 0 2 0.57 0.00 1.04 o 8 0 2 2.29 2.74 1.47 o -9 1 2 1.75 0.85 1.60 o -8 1 2 23.06 26.54 1.11 o -7 1 2 109.68 111.69 3.56 o -6 1 2 9.72 11.33 0.60 o -5 1 2 10.00 11.17 0.50 o -4 1 2 12.59 17.08 0.67 o -3 1 2 361.78 381.87 6.10 o -2 1 2 1300.73 1223.71 17.92 o -1 1 2 37.47 31.52 0.63 o 0 1 2 3.36 1.22 0.23 o 1 1 2 28090.15 31748.53 491.21 o 2 1 2 130.70 123.51 1.93 o 3 1 2 0.00 0.22 0.23 o 4 1 2 213.89 192.69 3.68 o 5 1 2 130.75 129.43 3.89 o 6 1 2 24.74 25.19 1.15 o 7 1 2 1.30 1.12 0.78 o 8 1 2 3.76 5.59 1.42 o -9 2 2 0.13 -1.11 1.50 o -8 2 2 15.55 19.23 2.12 o -7 2 2 0.00 -0.98 0.65 o -6 2 2 3.61 3.11 0.50 o -5 2 2 0.00 0.21 0.71 o -4 2 2 1193.67 1285.83 19.98 o -3 2 2 742.59 751.10 11.75 o -2 2 2 60.28 53.44 0.99 o -1 2 2 278.15 254.37 4.70 o 0 2 2 2698.44 2678.87 39.05 o 1 2 2 140.98 125.77 3.02 o 2 2 2 1942.01 1828.32 30.96 o 3 2 2 108.55 108.61 1.78 o 4 2 2 107.31 97.96 1.81 o 5 2 2 0.60 0.58 0.42 o 6 2 2 103.98 95.01 2.41 o 7 2 2 13.69 15.20 1.04 o 8 2 2 2.64 3.57 1.04 o -9 3 2 0.31 -1.66 1.43 o -8 3 2 0.06 0.85 1.40 o -7 3 2 4.11 4.28 0.66 o -6 3 2 30.18 34.74 1.07 o -5 3 2 0.74 1.95 0.41 o -4 3 2 13.38 16.32 0.65 o -3 3 2 173.25 169.19 2.46 o -2 3 2 1.24 0.19 0.27 o -1 3 2 56.42 35.14 0.85 o 0 3 2 2136.35 2163.68 33.27 o 1 3 2 2.23 5.81 0.65 o 2 3 2 354.05 349.68 5.61 o 3 3 2 1097.22 1031.70 14.45 o 4 3 2 53.13 44.02 0.96 o 5 3 2 41.49 37.99 1.11 o 6 3 2 4.37 4.76 0.72 o 7 3 2 1.44 2.47 0.73 o 8 3 2 6.34 4.70 1.14 o -8 4 2 10.41 11.28 1.34 o -7 4 2 29.73 29.69 1.66 o -6 4 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