#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217066.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_2217066_Fobs loop_ _publ_author_name 'Jin, Shouwen' 'Wang, Daqi' _publ_section_title ; 1,1'-(Butane-1,4-diyl)diimidazolium dinitrate ; _journal_coeditor_code GK2116 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o169 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.649 _cell_angle_gamma 90.000 _cell_length_a 7.7879 _cell_length_b 10.4820 _cell_length_c 9.3635 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file gk2116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060418b in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4911.37 4926.47 98.84 o 4 0 0 508.16 538.93 18.45 o 6 0 0 37.73 44.24 3.29 o 8 0 0 42.10 52.77 4.29 o 1 1 0 130.44 106.72 1.94 o 2 1 0 12567.09 12116.07 756.64 o 3 1 0 33.60 37.54 1.34 o 4 1 0 459.33 487.71 13.53 o 5 1 0 18.66 24.18 1.93 o 6 1 0 5.19 0.79 1.04 o 7 1 0 2.60 5.07 1.47 o 8 1 0 2.46 2.12 1.44 o 0 2 0 3304.12 3063.94 61.51 o 1 2 0 72.77 85.00 2.92 o 2 2 0 2666.65 2726.10 39.45 o 3 2 0 9.37 7.15 1.00 o 4 2 0 24.85 22.78 1.14 o 5 2 0 3.26 2.77 1.01 o 6 2 0 59.12 52.32 3.42 o 7 2 0 31.65 38.44 3.70 o 8 2 0 1.04 -0.14 1.76 o 1 3 0 729.28 714.82 14.79 o 2 3 0 365.48 370.44 6.11 o 3 3 0 180.16 196.21 4.96 o 4 3 0 1315.93 1286.38 24.13 o 5 3 0 222.34 214.25 5.62 o 6 3 0 302.80 276.74 8.80 o 7 3 0 34.34 39.14 3.76 o 8 3 0 2.21 2.84 2.10 o 0 4 0 351.51 359.39 8.31 o 1 4 0 54.55 63.85 4.17 o 2 4 0 960.16 998.87 17.35 o 3 4 0 58.97 55.17 1.67 o 4 4 0 807.27 831.72 18.00 o 5 4 0 19.85 18.23 2.80 o 6 4 0 3.47 1.52 1.21 o 7 4 0 1.40 2.55 1.72 o 8 4 0 36.93 35.35 8.81 o 1 5 0 4.58 3.22 0.54 o 2 5 0 106.00 108.40 2.94 o 3 5 0 71.45 76.27 2.53 o 4 5 0 6.21 8.76 1.33 o 5 5 0 32.90 31.74 3.65 o 6 5 0 113.93 107.66 10.00 o 7 5 0 32.98 44.37 6.36 o 0 6 0 69.59 71.94 4.08 o 1 6 0 7.76 9.10 1.55 o 2 6 0 1.00 1.02 0.62 o 3 6 0 7.18 3.10 0.84 o 4 6 0 27.62 25.49 1.80 o 5 6 0 3.08 1.71 1.29 o 6 6 0 5.38 4.73 1.89 o 7 6 0 9.97 8.40 2.47 o 1 7 0 7.92 5.70 0.78 o 2 7 0 31.28 27.09 1.50 o 3 7 0 0.38 -1.17 0.85 o 4 7 0 16.05 17.14 3.39 o 5 7 0 6.18 5.60 1.78 o 6 7 0 28.65 32.56 3.89 o 7 7 0 0.40 0.14 1.89 o 0 8 0 0.58 -0.18 0.83 o 1 8 0 3.82 3.78 0.81 o 2 8 0 1.16 -0.66 0.74 o 3 8 0 19.73 15.72 1.83 o 4 8 0 15.13 18.37 2.39 o 5 8 0 1.19 0.24 1.44 o 6 8 0 20.46 22.57 3.13 o 1 9 0 7.49 5.70 1.26 o 2 9 0 13.79 10.55 1.54 o 3 9 0 5.91 5.44 1.36 o 4 9 0 18.26 18.60 2.16 o 5 9 0 1.73 2.27 1.81 o 6 9 0 6.26 3.13 2.18 o 0 10 0 108.15 111.19 6.87 o 1 10 0 11.41 10.79 2.62 o 2 10 0 18.33 13.92 2.32 o 3 10 0 1.88 3.14 1.61 o 4 10 0 8.37 7.71 2.28 o 5 10 0 0.03 -1.02 1.47 o 1 11 0 48.10 50.64 3.76 o 2 11 0 47.71 56.83 3.99 o 3 11 0 9.89 9.95 2.41 o 4 11 0 0.01 0.14 1.72 o 0 12 0 11.28 11.32 3.77 o 1 12 0 0.20 3.18 1.96 o 2 12 0 1.86 2.57 2.11 o -7 0 1 0.84 -0.74 1.25 o -5 0 1 0.88 -0.03 0.72 o -3 0 1 381.80 373.66 9.11 o -1 0 1 13.78 8.40 0.36 o 1 0 1 26.54 46.43 2.29 o 3 0 1 150.22 151.45 6.73 o 5 0 1 31.78 42.99 4.19 o 7 0 1 17.62 17.00 2.47 o -8 1 1 0.45 -1.55 1.04 o -7 1 1 21.62 23.45 2.25 o -6 1 1 23.41 20.15 1.68 o -5 1 1 145.48 135.56 3.38 o -4 1 1 96.59 96.65 2.47 o -3 1 1 570.94 568.77 11.44 o -2 1 1 5684.29 5195.88 83.07 o -1 1 1 91.79 56.97 1.29 o 0 1 1 163.15 185.28 5.64 o 1 1 1 222.25 205.01 4.31 o 2 1 1 688.67 685.90 10.86 o 3 1 1 25.78 27.95 1.30 o 4 1 1 930.32 928.44 21.05 o 5 1 1 39.07 45.72 2.15 o 6 1 1 157.43 161.68 4.72 o 7 1 1 6.68 9.22 1.89 o 8 1 1 0.14 -0.67 1.29 o -8 2 1 8.16 4.38 2.14 o -7 2 1 0.76 0.12 1.53 o -6 2 1 48.22 42.09 2.54 o -5 2 1 5.42 2.63 0.99 o -4 2 1 811.79 839.03 15.40 o -3 2 1 317.76 315.78 6.43 o -2 2 1 913.95 913.43 31.08 o -1 2 1 1647.98 1524.96 61.89 o 0 2 1 4371.11 4156.57 59.48 o 1 2 1 1642.71 1667.86 28.76 o 2 2 1 4577.90 4424.38 88.94 o 3 2 1 140.63 141.50 3.72 o 4 2 1 1016.14 1011.00 14.66 o 5 2 1 4.62 4.84 1.13 o 6 2 1 23.25 23.72 6.07 o 7 2 1 4.00 1.17 1.72 o 8 2 1 15.92 16.10 3.01 o -8 3 1 36.46 39.98 4.18 o -7 3 1 1.67 2.00 1.37 o -6 3 1 64.43 66.86 3.71 o -5 3 1 16.96 19.19 2.01 o -4 3 1 512.28 509.74 17.52 o -3 3 1 0.10 -0.24 0.45 o -2 3 1 559.40 511.29 9.35 o -1 3 1 17.79 20.73 0.91 o 0 3 1 2388.52 2393.36 37.66 o 1 3 1 499.63 487.81 7.61 o 2 3 1 544.19 558.92 8.89 o 3 3 1 184.33 170.57 4.38 o 4 3 1 232.45 235.16 5.49 o 5 3 1 11.45 8.08 1.63 o 6 3 1 138.78 123.41 5.35 o 7 3 1 0.40 0.34 1.58 o 8 3 1 2.66 1.36 2.07 o -8 4 1 2.69 0.35 1.91 o -7 4 1 17.35 14.54 2.49 o -6 4 1 300.01 286.02 10.03 o -5 4 1 1.78 0.76 1.04 o -4 4 1 152.04 151.94 4.13 o -3 4 1 1.79 2.64 0.67 o -2 4 1 53.11 40.86 1.56 o -1 4 1 118.62 122.36 5.62 o 0 4 1 1035.26 1164.04 15.57 o 1 4 1 24.19 16.99 0.71 o 2 4 1 347.14 378.14 6.38 o 3 4 1 238.15 256.72 4.86 o 4 4 1 83.89 83.68 4.20 o 5 4 1 20.99 21.68 4.80 o 6 4 1 11.31 9.11 2.46 o 7 4 1 3.11 6.42 2.69 o -8 5 1 2.99 1.91 2.23 o -7 5 1 16.12 17.33 2.89 o -6 5 1 0.22 -0.88 1.06 o -5 5 1 20.79 18.97 2.00 o -4 5 1 7.36 7.45 1.11 o -3 5 1 22.33 23.02 1.38 o -2 5 1 221.63 232.32 5.13 o -1 5 1 48.57 54.21 3.46 o 0 5 1 35.99 37.02 2.03 o 1 5 1 437.68 470.08 7.09 o 2 5 1 334.06 344.45 6.06 o 3 5 1 38.48 31.58 1.38 o 4 5 1 1.20 2.02 0.91 o 5 5 1 12.28 10.53 2.02 o 6 5 1 41.97 45.14 3.91 o 7 5 1 1.04 -1.53 1.63 o -7 6 1 4.84 2.32 1.87 o -6 6 1 66.82 65.10 3.11 o -5 6 1 0.12 0.71 0.92 o -4 6 1 22.79 25.05 1.74 o -3 6 1 0.89 1.61 0.77 o -2 6 1 299.12 331.84 6.99 o -1 6 1 61.64 63.50 1.87 o 0 6 1 255.79 284.19 5.18 o 1 6 1 103.17 96.69 2.38 o 2 6 1 0.45 -0.47 0.45 o 3 6 1 55.13 59.61 2.40 o 4 6 1 12.60 11.43 3.12 o 5 6 1 39.39 35.34 2.93 o 6 6 1 25.78 26.65 7.03 o 7 6 1 6.31 7.49 2.52 o -7 7 1 7.55 6.49 2.30 o -6 7 1 4.70 5.59 2.00 o -5 7 1 27.62 33.71 4.75 o -4 7 1 332.29 329.14 13.53 o -3 7 1 59.33 57.09 2.39 o -2 7 1 37.84 41.69 2.10 o -1 7 1 186.64 190.57 4.03 o 0 7 1 128.76 135.32 3.12 o 1 7 1 184.34 188.32 4.81 o 2 7 1 16.73 13.78 1.49 o 3 7 1 40.64 38.90 2.61 o 4 7 1 17.61 14.42 2.10 o 5 7 1 0.09 -1.34 1.22 o 6 7 1 6.95 6.78 3.28 o -6 8 1 40.91 44.47 9.22 o -5 8 1 0.60 0.55 1.60 o -4 8 1 19.47 22.54 2.63 o -3 8 1 4.38 5.06 1.67 o -2 8 1 242.74 240.62 5.06 o -1 8 1 0.14 -0.78 0.57 o 0 8 1 114.49 128.47 3.84 o 1 8 1 1.80 1.53 0.87 o 2 8 1 18.18 15.42 1.64 o 3 8 1 36.79 34.09 2.62 o 4 8 1 0.14 1.38 1.45 o 5 8 1 11.20 13.31 2.54 o 6 8 1 1.97 0.94 1.94 o -6 9 1 0.08 -0.59 1.90 o -5 9 1 0.96 -1.32 1.60 o -4 9 1 54.04 53.67 7.05 o -3 9 1 9.55 10.60 1.60 o -2 9 1 278.97 286.87 13.08 o -1 9 1 8.09 8.44 1.62 o 0 9 1 32.56 31.63 2.74 o 1 9 1 36.48 33.21 3.16 o 2 9 1 10.37 10.06 1.60 o 3 9 1 33.19 33.12 2.69 o 4 9 1 0.17 0.05 1.23 o 5 9 1 0.06 -0.22 1.46 o -5 10 1 0.01 0.17 1.81 o -4 10 1 36.43 41.42 3.91 o -3 10 1 0.38 0.42 1.43 o -2 10 1 26.27 29.05 4.91 o -1 10 1 9.40 10.87 2.11 o 0 10 1 94.50 104.47 4.72 o 1 10 1 17.91 19.08 2.00 o 2 10 1 21.55 22.07 2.31 o 3 10 1 17.85 16.79 2.15 o 4 10 1 3.26 2.98 1.58 o -4 11 1 3.41 4.62 2.06 o -3 11 1 6.17 6.83 2.11 o -2 11 1 13.27 12.98 3.02 o -1 11 1 25.51 36.86 3.57 o 0 11 1 27.57 36.64 6.26 o 1 11 1 1.14 1.14 1.96 o 2 11 1 6.30 10.45 2.73 o 3 11 1 0.11 -1.23 1.43 o -2 12 1 4.80 6.34 2.25 o -1 12 1 2.94 4.11 2.17 o 0 12 1 3.65 4.08 1.96 o 1 12 1 0.12 1.32 1.88 o -8 0 2 0.05 -1.16 1.79 o -6 0 2 0.16 -0.71 0.84 o -4 0 2 185.75 172.87 3.99 o -2 0 2 2019.27 2024.20 27.09 o 0 0 2 438.54 482.63 10.27 o 2 0 2 1961.90 2033.79 58.11 o 4 0 2 174.74 186.03 8.64 o -9 1 2 0.00 -2.42 1.61 o -8 1 2 2.72 1.89 1.33 o -7 1 2 0.21 -0.97 0.85 o -6 1 2 20.79 18.26 1.64 o -5 1 2 0.04 -0.35 0.54 o -4 1 2 288.18 279.05 5.77 o -3 1 2 8.88 8.72 0.76 o -2 1 2 167.69 167.75 3.46 o -1 1 2 830.97 794.13 10.60 o 0 1 2 3815.03 3560.20 51.68 o 1 1 2 0.23 -0.20 0.24 o 2 1 2 830.54 849.81 29.95 o 3 1 2 58.06 55.72 3.84 o 4 1 2 1.29 -0.09 0.71 o 5 1 2 88.07 83.26 2.95 o 6 1 2 4.38 3.74 1.25 o 7 1 2 0.18 -1.41 1.39 o -9 2 2 0.37 0.87 1.71 o -8 2 2 4.47 6.16 2.11 o -7 2 2 7.50 7.41 1.63 o -6 2 2 2.84 1.86 1.09 o -5 2 2 38.25 35.66 1.95 o -4 2 2 386.82 391.97 7.01 o -3 2 2 84.48 93.49 2.28 o -2 2 2 2464.97 2453.45 44.11 o -1 2 2 1008.68 1011.73 12.15 o 0 2 2 142.03 157.34 3.20 o 1 2 2 446.73 418.81 9.35 o 2 2 2 205.36 216.84 5.81 o 3 2 2 16.10 14.84 1.52 o 4 2 2 40.75 46.26 1.68 o 5 2 2 37.44 41.91 2.17 o 6 2 2 7.25 8.32 1.42 o 7 2 2 18.05 18.01 2.79 o -8 3 2 0.00 0.54 1.50 o -7 3 2 0.36 0.19 1.22 o -6 3 2 3.67 4.10 1.28 o -5 3 2 5.42 4.10 0.99 o -4 3 2 0.21 -0.09 0.58 o -3 3 2 98.36 85.43 2.55 o -2 3 2 599.61 604.84 9.57 o -1 3 2 21.34 27.11 0.96 o 0 3 2 66.70 72.46 1.71 o 1 3 2 107.39 107.13 2.38 o 2 3 2 3.46 1.43 0.56 o 3 3 2 3.78 5.34 1.23 o 4 3 2 194.62 178.73 4.69 o 5 3 2 6.78 5.34 1.56 o 6 3 2 14.36 15.90 2.38 o 7 3 2 8.22 9.31 2.41 o -8 4 2 11.78 11.61 2.07 o -7 4 2 8.93 7.59 1.69 o -6 4 2 136.24 143.04 4.63 o -5 4 2 52.04 53.33 3.17 o -4 4 2 35.82 32.42 1.77 o -3 4 2 2.65 3.94 1.08 o -2 4 2 41.67 35.04 1.46 o -1 4 2 65.69 53.11 1.64 o 0 4 2 137.80 157.03 3.18 o 1 4 2 126.30 131.20 3.27 o 2 4 2 330.35 326.48 6.77 o 3 4 2 165.41 153.54 4.04 o 4 4 2 0.93 1.25 0.81 o 5 4 2 50.76 55.12 3.97 o 6 4 2 20.05 17.32 2.58 o 7 4 2 10.97 14.02 3.93 o -8 5 2 160.31 185.00 6.29 o -7 5 2 0.15 -0.60 1.34 o -6 5 2 39.33 40.06 3.85 o -5 5 2 3.60 3.17 1.09 o -4 5 2 220.24 222.36 5.45 o -3 5 2 123.72 125.33 3.52 o -2 5 2 437.55 400.65 9.75 o -1 5 2 1.58 2.90 1.01 o 0 5 2 700.18 742.08 10.41 o 1 5 2 157.24 163.84 3.56 o 2 5 2 18.25 18.32 1.77 o 3 5 2 61.21 63.02 2.38 o 4 5 2 26.19 21.39 5.67 o 5 5 2 3.45 3.41 1.43 o 6 5 2 4.68 3.90 1.90 o 7 5 2 0.06 0.02 1.90 o -8 6 2 0.06 1.23 2.05 o -7 6 2 3.79 3.24 1.51 o -6 6 2 235.32 245.77 11.86 o -5 6 2 1.00 0.32 0.86 o -4 6 2 9.45 7.64 1.23 o -3 6 2 0.23 0.21 0.86 o -2 6 2 256.98 251.87 5.69 o -1 6 2 7.24 8.35 1.12 o 0 6 2 189.01 189.70 3.42 o 1 6 2 169.44 173.36 3.87 o 2 6 2 82.27 81.07 4.24 o 3 6 2 52.98 51.03 2.05 o 4 6 2 11.60 8.73 2.45 o 5 6 2 22.49 23.52 3.11 o 6 6 2 0.69 2.57 1.79 o -7 7 2 2.13 -0.03 1.81 o -6 7 2 18.82 19.03 2.12 o -5 7 2 0.03 -1.43 0.95 o -4 7 2 35.95 38.82 2.16 o -3 7 2 1.75 1.33 0.90 o -2 7 2 40.10 35.65 1.84 o -1 7 2 313.27 325.11 6.00 o 0 7 2 6.17 4.24 0.93 o 1 7 2 70.34 75.34 3.11 o 2 7 2 15.77 13.35 1.33 o 3 7 2 0.19 -0.36 0.76 o 4 7 2 0.76 0.73 1.22 o 5 7 2 18.44 20.53 6.03 o 6 7 2 5.81 3.81 2.04 o -7 8 2 8.89 6.97 2.49 o -6 8 2 5.97 2.94 1.87 o -5 8 2 26.67 24.89 2.85 o -4 8 2 118.37 105.28 3.76 o -3 8 2 107.38 91.09 3.33 o -2 8 2 111.02 105.14 3.49 o -1 8 2 94.52 98.29 3.33 o 0 8 2 52.14 55.14 3.37 o 1 8 2 16.86 18.25 1.72 o 2 8 2 4.77 2.93 1.03 o 3 8 2 1.37 1.82 1.11 o 4 8 2 77.76 73.04 3.45 o 5 8 2 5.20 6.71 1.73 o -6 9 2 16.17 21.40 8.16 o -5 9 2 0.05 -1.59 1.40 o -4 9 2 175.56 175.02 6.63 o -3 9 2 0.46 0.24 1.31 o -2 9 2 17.34 19.86 2.18 o -1 9 2 12.57 12.56 2.67 o 0 9 2 17.44 19.38 2.99 o 1 9 2 51.17 49.54 2.49 o 2 9 2 52.88 53.97 3.19 o 3 9 2 1.81 0.36 1.18 o 4 9 2 3.85 2.12 1.51 o 5 9 2 10.68 13.09 2.33 o -5 10 2 3.70 1.63 1.92 o -4 10 2 0.61 1.30 1.62 o -3 10 2 9.26 12.02 2.25 o -2 10 2 52.92 53.90 3.42 o -1 10 2 30.20 31.76 2.50 o 0 10 2 0.03 0.19 1.04 o 1 10 2 8.77 8.34 1.58 o 2 10 2 22.56 27.21 2.43 o 3 10 2 28.85 30.59 2.76 o 4 10 2 11.44 11.46 2.09 o -4 11 2 1.29 0.51 1.85 o -3 11 2 3.44 2.64 1.91 o -2 11 2 23.00 31.25 8.20 o -1 11 2 18.05 17.46 2.61 o 0 11 2 18.48 26.77 3.12 o 1 11 2 62.74 57.00 3.06 o 2 11 2 49.80 57.80 3.27 o 3 11 2 20.05 25.10 2.76 o -2 12 2 0.56 -0.96 1.91 o -1 12 2 4.87 2.85 1.95 o 0 12 2 59.17 60.30 4.08 o 1 12 2 0.18 0.88 1.87 o -9 0 3 1.76 3.40 3.26 o -7 0 3 6.66 4.54 1.32 o -5 0 3 0.02 -0.57 0.70 o -3 0 3 0.15 -0.17 0.31 o -1 0 3 321.52 296.47 6.59 o 1 0 3 337.95 318.95 17.51 o 3 0 3 307.86 312.29 11.73 o 5 0 3 67.02 65.14 5.17 o 7 0 3 1.00 0.61 1.65 o -9 1 3 0.33 0.40 1.55 o -8 1 3 2.83 3.48 1.26 o -7 1 3 15.37 14.80 1.47 o -6 1 3 47.06 42.36 1.71 o -5 1 3 290.26 303.22 7.01 o -4 1 3 81.54 89.85 1.98 o -3 1 3 758.16 751.39 9.59 o -2 1 3 14.14 15.14 0.52 o -1 1 3 790.64 798.96 12.19 o 0 1 3 25.59 30.31 0.82 o 1 1 3 11.02 8.18 0.61 o 2 1 3 170.88 186.56 5.25 o 3 1 3 40.66 38.13 2.77 o 4 1 3 0.11 0.12 0.74 o 5 1 3 8.84 7.35 1.51 o 6 1 3 0.19 -1.13 1.15 o 7 1 3 1.36 1.48 1.50 o -9 2 3 4.85 5.88 1.60 o -8 2 3 36.82 48.11 4.02 o -7 2 3 57.58 57.89 3.16 o -6 2 3 2.36 1.71 0.89 o -5 2 3 127.62 115.30 3.15 o -4 2 3 15.17 15.38 1.15 o -3 2 3 307.28 296.91 4.74 o -2 2 3 209.41 227.70 3.62 o -1 2 3 511.19 501.89 12.10 o 0 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