#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211239.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_2211239_Fobs loop_ _publ_author_name 'Yan, Guo-Bing' _publ_section_title ; 4,4'-(Ethene-1,2-diyl)dipyridinium dinitrate ; _journal_coeditor_code XU2137 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4942 _journal_page_last o4943 _journal_volume 62 _journal_year 2006 _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 93.942 _cell_angle_gamma 90.000 _cell_length_a 3.7654 _cell_length_b 13.9364 _cell_length_c 12.8879 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8258 _[local]_cod_data_source_file xu2137Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.83 _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 0 516.83 537.23 10.04 o 4 0 0 33.40 34.28 4.89 o 1 1 0 156.98 152.54 2.72 o 2 1 0 33.87 33.97 1.86 o 3 1 0 2.75 2.00 0.84 o 4 1 0 9.05 7.26 1.99 o 0 2 0 1052.99 958.14 18.73 o 1 2 0 19.58 19.47 1.10 o 2 2 0 33.33 32.36 1.85 o 3 2 0 51.54 56.57 3.15 o 4 2 0 14.32 12.60 2.66 o 1 3 0 698.36 675.01 6.67 o 2 3 0 2.22 1.70 0.76 o 3 3 0 51.40 59.68 2.62 o 4 3 0 2.32 0.80 1.20 o 0 4 0 906.60 950.82 33.25 o 1 4 0 306.12 280.04 4.18 o 2 4 0 10.00 10.13 1.01 o 3 4 0 73.45 79.50 3.91 o 4 4 0 4.27 3.03 1.37 o 1 5 0 374.21 357.21 3.58 o 2 5 0 48.25 53.26 2.08 o 3 5 0 12.39 10.60 1.79 o 4 5 0 0.82 2.32 1.34 o 0 6 0 2097.48 2109.20 62.93 o 1 6 0 44.85 46.42 1.34 o 2 6 0 1.00 1.39 0.50 o 3 6 0 18.47 15.84 2.06 o 4 6 0 5.69 4.62 1.86 o 1 7 0 0.22 1.09 0.40 o 2 7 0 76.68 77.68 2.92 o 3 7 0 7.06 11.73 2.12 o 4 7 0 1.17 1.63 1.21 o 0 8 0 302.08 280.95 6.18 o 1 8 0 102.00 101.91 3.16 o 2 8 0 98.11 110.07 3.61 o 3 8 0 0.99 0.60 1.19 o 4 8 0 0.22 0.91 1.12 o 1 9 0 429.17 446.97 6.99 o 2 9 0 42.66 48.93 2.61 o 3 9 0 0.08 -0.53 0.97 o 0 10 0 11.06 16.16 6.66 o 1 10 0 34.90 33.62 2.19 o 2 10 0 8.84 7.79 1.36 o 3 10 0 0.42 1.35 1.32 o 1 11 0 60.80 56.61 2.89 o 2 11 0 53.47 54.15 3.00 o 3 11 0 11.92 12.95 2.01 o 0 12 0 4.34 6.23 1.60 o 1 12 0 3.69 1.97 0.97 o 2 12 0 103.06 115.40 5.70 o 3 12 0 1.94 2.86 1.68 o 1 13 0 2.94 4.87 1.34 o 2 13 0 21.00 18.83 2.82 o 0 14 0 61.62 62.03 4.23 o 1 14 0 13.53 8.70 1.69 o 2 14 0 26.05 18.99 3.06 o 1 15 0 10.49 11.13 1.97 o 2 15 0 4.35 5.50 2.08 o 0 16 0 10.81 9.62 2.42 o 1 16 0 1.01 1.81 1.24 o -3 0 1 15.76 18.21 2.75 o -1 0 1 0.13 0.12 0.49 o 1 0 1 3654.71 3735.73 90.73 o 3 0 1 64.81 59.59 5.13 o -3 1 1 14.04 14.33 1.75 o -2 1 1 409.80 427.57 6.77 o -1 1 1 68.71 62.23 1.94 o 0 1 1 30.02 38.35 0.70 o 1 1 1 15.55 13.47 0.99 o 2 1 1 282.26 317.20 5.16 o 3 1 1 4.01 3.80 1.14 o 4 1 1 1.76 3.36 1.51 o -4 2 1 3.37 1.95 1.77 o -3 2 1 12.51 11.82 1.65 o -2 2 1 14.35 14.14 2.11 o -1 2 1 8542.66 8722.44 76.89 o 0 2 1 551.99 465.05 10.77 o 1 2 1 662.83 630.79 10.48 o 2 2 1 22.11 20.93 1.21 o 3 2 1 38.55 39.95 2.27 o 4 2 1 1.99 1.83 1.32 o -4 3 1 8.87 11.83 2.28 o -3 3 1 1.35 1.68 0.92 o -2 3 1 279.27 273.46 5.63 o -1 3 1 416.55 391.84 9.06 o 0 3 1 2934.39 2970.08 37.56 o 1 3 1 34.18 38.21 1.23 o 2 3 1 15.59 17.09 1.13 o 3 3 1 52.41 53.29 4.31 o 4 3 1 0.20 0.34 1.06 o -4 4 1 12.48 10.31 2.18 o -3 4 1 0.38 0.10 0.73 o -2 4 1 13.27 13.97 1.49 o -1 4 1 216.91 205.74 3.39 o 0 4 1 6.52 7.84 0.39 o 1 4 1 604.29 649.30 6.58 o 2 4 1 8.80 7.70 0.89 o 3 4 1 94.44 103.19 4.45 o 4 4 1 0.04 0.25 1.08 o -4 5 1 1.48 2.02 2.26 o -3 5 1 1.30 0.96 0.73 o -2 5 1 63.49 78.79 2.70 o -1 5 1 233.35 237.76 3.94 o 0 5 1 0.27 0.12 0.15 o 1 5 1 7.24 7.11 0.62 o 2 5 1 18.97 22.31 1.37 o 3 5 1 2.32 2.12 1.14 o 4 5 1 0.14 1.86 1.32 o -4 6 1 6.19 4.40 2.63 o -3 6 1 18.10 19.02 2.23 o -2 6 1 114.85 112.46 2.73 o -1 6 1 545.24 556.41 4.41 o 0 6 1 555.91 554.64 6.88 o 1 6 1 203.97 211.41 5.18 o 2 6 1 89.57 91.57 2.46 o 3 6 1 26.39 27.86 2.59 o 4 6 1 7.59 5.74 2.75 o -4 7 1 0.71 0.21 1.25 o -3 7 1 15.20 18.20 2.39 o -2 7 1 43.30 39.49 2.16 o -1 7 1 116.72 120.49 3.25 o 0 7 1 792.17 808.72 16.94 o 1 7 1 28.61 24.06 1.12 o 2 7 1 2.14 1.51 0.74 o 3 7 1 25.19 30.16 2.42 o 4 7 1 29.63 37.36 3.87 o -4 8 1 0.41 0.92 2.29 o -3 8 1 1.23 1.56 1.10 o -2 8 1 6.67 5.55 1.14 o -1 8 1 37.52 36.63 1.97 o 0 8 1 34.16 39.35 1.70 o 1 8 1 99.29 102.28 3.15 o 2 8 1 19.74 19.58 1.70 o 3 8 1 2.77 2.43 1.05 o -3 9 1 3.61 4.79 1.68 o -2 9 1 35.66 37.98 2.35 o -1 9 1 2.93 3.12 0.87 o 0 9 1 131.76 130.49 3.22 o 1 9 1 3.00 1.91 0.62 o 2 9 1 1.61 1.94 0.91 o 3 9 1 3.45 4.05 1.32 o -3 10 1 50.61 68.98 6.29 o -2 10 1 1.06 2.05 0.93 o -1 10 1 0.17 -0.19 0.59 o 0 10 1 3.97 1.86 0.67 o 1 10 1 312.38 328.88 6.84 o 2 10 1 6.12 7.08 1.36 o 3 10 1 21.74 27.39 2.58 o -3 11 1 15.33 17.97 2.88 o -2 11 1 15.37 20.04 2.04 o -1 11 1 25.02 20.86 1.95 o 0 11 1 32.17 32.34 1.91 o 1 11 1 11.12 12.76 1.64 o 2 11 1 67.12 84.77 4.82 o 3 11 1 0.09 -0.25 0.91 o -3 12 1 4.45 2.25 1.76 o -2 12 1 32.15 34.79 2.66 o -1 12 1 0.00 -0.11 0.75 o 0 12 1 29.74 26.84 1.94 o 1 12 1 14.98 13.80 1.76 o 2 12 1 11.89 15.49 2.57 o 3 12 1 8.06 9.17 2.46 o -2 13 1 4.58 4.29 1.37 o -1 13 1 1.85 1.91 1.02 o 0 13 1 21.34 16.26 1.68 o 1 13 1 16.10 18.19 2.09 o 2 13 1 17.17 16.67 2.74 o -2 14 1 1.37 0.73 1.04 o -1 14 1 18.35 16.12 2.08 o 0 14 1 1.18 2.21 0.97 o 1 14 1 0.11 0.84 0.97 o 2 14 1 12.66 11.43 2.55 o -2 15 1 9.15 8.44 2.48 o -1 15 1 6.91 7.82 1.71 o 0 15 1 2.97 1.21 0.91 o 1 15 1 0.28 -0.44 0.90 o 2 15 1 1.67 2.42 1.83 o -1 16 1 2.83 1.85 1.27 o 0 16 1 1.69 0.81 0.87 o 1 16 1 18.58 18.90 2.51 o -4 0 2 6.82 6.23 2.63 o 0 0 2 401.46 418.25 5.60 o 2 0 2 4.51 4.48 0.81 o 4 0 2 10.04 7.21 2.81 o -4 1 2 3.39 5.93 2.57 o -3 1 2 24.77 27.04 2.35 o -2 1 2 43.26 41.65 2.29 o -1 1 2 14599.25 14944.30 157.58 o 0 1 2 0.01 0.09 0.10 o 1 1 2 999.89 1006.27 22.66 o 2 1 2 270.10 290.40 6.87 o 3 1 2 60.95 66.05 3.82 o 4 1 2 0.72 0.83 1.18 o -4 2 2 15.79 15.40 3.54 o -3 2 2 4.49 3.38 1.22 o -2 2 2 302.40 301.45 6.05 o -1 2 2 480.43 489.46 6.22 o 0 2 2 4510.00 4294.83 184.23 o 1 2 2 4.81 5.28 0.41 o 2 2 2 170.64 177.38 5.05 o 3 2 2 37.31 34.07 2.80 o 4 2 2 0.16 0.66 1.12 o -4 3 2 4.20 1.59 2.08 o -3 3 2 1.10 0.35 0.81 o -2 3 2 42.25 41.54 3.45 o -1 3 2 0.74 0.45 0.30 o 0 3 2 37.86 28.37 0.98 o 1 3 2 358.98 353.17 7.12 o 2 3 2 171.78 183.67 6.59 o 3 3 2 0.57 2.02 0.81 o 4 3 2 2.11 2.10 1.35 o -4 4 2 13.32 13.50 3.60 o -3 4 2 0.43 0.22 0.84 o -2 4 2 59.36 68.93 3.11 o -1 4 2 31.48 33.65 1.43 o 0 4 2 901.94 866.23 24.61 o 1 4 2 0.72 0.80 0.27 o 2 4 2 387.44 403.86 9.82 o 3 4 2 0.21 0.22 0.66 o 4 4 2 1.32 1.56 1.33 o -4 5 2 9.20 11.79 3.60 o -3 5 2 18.96 22.93 2.39 o -2 5 2 17.46 21.05 1.49 o -1 5 2 12.09 10.36 0.95 o 0 5 2 240.03 218.24 5.35 o 1 5 2 91.32 105.61 1.99 o 2 5 2 306.75 310.01 6.41 o 3 5 2 13.75 15.99 1.74 o 4 5 2 1.44 1.67 1.26 o -4 6 2 0.27 1.59 2.32 o -3 6 2 21.02 20.29 1.92 o -2 6 2 0.10 0.16 0.48 o -1 6 2 171.98 173.23 3.65 o 0 6 2 33.50 29.91 1.12 o 1 6 2 238.10 251.26 6.28 o 2 6 2 6.34 5.69 0.88 o 3 6 2 0.13 0.26 0.77 o 4 6 2 2.05 1.71 1.77 o -4 7 2 0.02 0.79 2.32 o -3 7 2 11.12 11.11 1.59 o -2 7 2 35.69 39.92 2.22 o -1 7 2 300.75 294.55 5.08 o 0 7 2 60.01 56.85 1.34 o 1 7 2 33.07 31.64 1.17 o 2 7 2 8.34 8.11 1.00 o 3 7 2 9.92 9.13 1.61 o 4 7 2 1.84 1.95 2.14 o -4 8 2 3.61 2.08 2.93 o -3 8 2 0.61 1.56 0.92 o -2 8 2 101.41 104.84 4.51 o -1 8 2 18.93 19.37 1.55 o 0 8 2 231.06 249.55 3.31 o 1 8 2 8.70 8.47 0.89 o 2 8 2 126.43 138.91 4.22 o 3 8 2 1.41 0.91 0.93 o -3 9 2 23.91 29.09 3.11 o -2 9 2 0.01 -0.04 0.63 o -1 9 2 257.09 249.21 5.87 o 0 9 2 24.20 24.37 1.49 o 1 9 2 13.85 15.29 1.19 o 2 9 2 0.45 0.77 0.74 o 3 9 2 33.10 37.50 2.83 o -3 10 2 9.84 11.53 3.27 o -2 10 2 104.31 107.07 3.99 o -1 10 2 2.00 1.90 0.84 o 0 10 2 79.20 80.37 2.73 o 1 10 2 68.88 70.58 3.02 o 2 10 2 130.71 143.27 4.59 o 3 10 2 48.32 47.61 3.17 o -3 11 2 11.23 9.92 2.36 o -2 11 2 6.30 6.39 1.37 o -1 11 2 3.43 4.38 1.15 o 0 11 2 45.93 46.72 2.24 o 1 11 2 12.61 14.06 1.68 o 2 11 2 1.27 1.96 1.35 o 3 11 2 25.18 24.67 2.62 o -3 12 2 5.88 2.14 1.64 o -2 12 2 9.61 6.06 1.47 o -1 12 2 18.19 18.13 1.97 o 0 12 2 2.26 0.61 0.72 o 1 12 2 141.45 142.07 4.67 o 2 12 2 2.25 6.85 2.01 o 3 12 2 4.18 2.27 1.64 o -2 13 2 0.60 1.10 0.96 o -1 13 2 14.19 14.65 1.90 o 0 13 2 6.97 4.52 1.07 o 1 13 2 216.97 221.97 7.19 o 2 13 2 8.29 9.17 2.27 o -2 14 2 5.25 8.94 1.85 o -1 14 2 2.66 2.01 1.11 o 0 14 2 46.60 48.97 2.68 o 1 14 2 3.78 3.72 1.31 o 2 14 2 0.00 0.37 1.22 o -2 15 2 0.43 -0.42 1.06 o -1 15 2 3.13 2.47 1.20 o 0 15 2 8.37 6.65 1.40 o 1 15 2 0.06 0.00 1.20 o -1 16 2 1.66 1.23 1.15 o 0 16 2 2.20 3.06 1.15 o 1 16 2 0.43 0.76 1.49 o -3 0 3 196.67 195.31 8.62 o -1 0 3 8454.79 8356.68 200.21 o 1 0 3 556.80 545.10 10.18 o 3 0 3 36.53 40.02 4.40 o -4 1 3 0.21 0.22 1.14 o -3 1 3 2.34 1.77 1.03 o -2 1 3 1446.66 1479.71 13.93 o -1 1 3 105.64 98.76 2.00 o 0 1 3 172.72 182.47 5.19 o 1 1 3 53.70 54.93 2.60 o 2 1 3 116.43 132.64 2.80 o 3 1 3 42.26 45.37 3.24 o 4 1 3 0.82 1.17 1.39 o -4 2 3 1.28 0.80 1.21 o -3 2 3 0.26 0.40 0.77 o -2 2 3 16.86 17.17 2.26 o -1 2 3 944.95 942.02 5.43 o 0 2 3 147.28 136.49 3.01 o 1 2 3 978.58 1017.97 22.24 o 2 2 3 15.70 15.63 0.91 o 3 2 3 12.30 10.89 1.90 o 4 2 3 3.24 2.58 1.53 o -4 3 3 0.46 0.16 1.19 o -3 3 3 11.04 9.14 1.71 o -2 3 3 682.14 699.39 16.36 o -1 3 3 60.95 61.71 1.38 o 0 3 3 1811.41 1720.52 55.29 o 1 3 3 200.39 200.92 7.07 o 2 3 3 429.24 454.34 14.24 o 3 3 3 4.42 5.73 1.50 o 4 3 3 13.88 16.20 2.71 o -4 4 3 2.48 4.89 2.75 o -3 4 3 8.36 8.85 1.72 o -2 4 3 5.96 5.21 1.14 o -1 4 3 10.92 10.85 0.65 o 0 4 3 194.84 188.58 5.76 o 1 4 3 201.47 191.42 5.89 o 2 4 3 16.73 15.90 1.58 o 3 4 3 1.53 0.08 0.86 o 4 4 3 2.27 2.19 1.53 o -4 5 3 2.93 3.85 2.63 o -3 5 3 16.61 18.43 2.28 o -2 5 3 47.88 39.55 2.00 o -1 5 3 57.53 56.97 2.00 o 0 5 3 156.61 180.00 3.77 o 1 5 3 226.70 231.19 4.04 o 2 5 3 54.37 55.68 2.36 o 3 5 3 5.07 4.33 1.15 o 4 5 3 0.74 0.50 1.29 o -4 6 3 0.05 0.12 2.14 o -3 6 3 18.13 18.14 1.83 o -2 6 3 64.23 64.11 2.64 o -1 6 3 938.89 978.04 10.52 o 0 6 3 22.35 25.63 0.88 o 1 6 3 322.07 332.02 7.12 o 2 6 3 1.21 0.98 0.52 o 3 6 3 4.18 6.38 1.32 o 4 6 3 0.40 -0.31 1.59 o -4 7 3 0.66 0.61 2.02 o -3 7 3 25.82 24.52 2.15 o -2 7 3 44.75 39.98 2.23 o -1 7 3 168.23 175.23 3.43 o 0 7 3 0.41 0.33 0.22 o 1 7 3 247.73 225.33 5.40 o 2 7 3 3.84 4.80 0.88 o 3 7 3 111.60 119.11 4.91 o -3 8 3 13.47 11.33 1.70 o -2 8 3 0.26 -0.12 0.60 o -1 8 3 2.32 1.47 0.55 o 0 8 3 29.33 33.53 1.30 o 1 8 3 75.55 71.82 1.85 o 2 8 3 29.47 29.81 2.12 o 3 8 3 115.25 121.32 4.60 o -3 9 3 0.19 -0.01 0.80 o -2 9 3 17.24 16.25 1.75 o -1 9 3 4.45 3.85 0.85 o 0 9 3 499.71 537.55 7.23 o 1 9 3 3.22 4.00 0.77 o 2 9 3 0.30 0.04 0.70 o 3 9 3 17.81 18.02 2.21 o -3 10 3 0.01 0.72 1.00 o -2 10 3 0.19 0.56 0.77 o -1 10 3 2.92 2.46 0.79 o 0 10 3 129.83 126.69 3.41 o 1 10 3 172.90 177.98 4.98 o 2 10 3 0.98 1.17 0.84 o 3 10 3 0.62 0.12 0.87 o -3 11 3 8.29 8.05 2.93 o -2 11 3 0.17 0.70 0.90 o -1 11 3 1.01 0.72 0.66 o 0 11 3 288.85 270.29 5.23 o 1 11 3 8.99 11.35 1.54 o 2 11 3 17.61 16.68 2.55 o 3 11 3 0.29 0.55 1.48 o -3 12 3 3.34 1.10 2.44 o -2 12 3 8.62 7.78 1.60 o -1 12 3 15.54 14.19 1.55 o 0 12 3 9.16 9.78 1.36 o 1 12 3 40.97 37.10 2.51 o 2 12 3 1.86 2.99 2.08 o 3 12 3 16.98 23.03 3.39 o -2 13 3 0.20 0.27 0.93 o -1 13 3 13.47 11.85 1.80 o 0 13 3 0.86 0.34 0.65 o 1 13 3 8.36 6.19 1.94 o 2 13 3 29.58 28.11 3.40 o -2 14 3 2.79 2.04 1.19 o -1 14 3 23.43 20.65 2.95 o 0 14 3 1.56 3.48 1.20 o 1 14 3 9.85 4.96 1.93 o 2 14 3 0.00 -0.38 1.36 o -1 15 3 0.59 0.96 1.03 o 0 15 3 10.04 9.43 1.82 o 1 15 3 12.89 9.83 2.47 o -1 16 3 11.22 13.79 2.26 o 0 16 3 2.24 1.27 1.16 o 1 16 3 0.16 0.48 1.45 o -4 0 4 0.83 1.89 2.08 o -2 0 4 2860.97 2783.48 28.39 o 0 0 4 1064.35 960.71 80.63 o 2 0 4 16.83 18.63 2.69 o 4 0 4 15.55 9.23 3.24 o -4 1 4 0.07 -0.20 1.20 o -3 1 4 88.45 86.75 4.33 o -2 1 4 28.10 29.50 2.20 o -1 1 4 17.20 19.12 1.16 o 0 1 4 6.95 7.79 0.55 o 1 1 4 1171.39 1239.32 35.74 o 2 1 4 115.33 113.12 6.55 o 3 1 4 28.69 24.93 2.66 o 4 1 4 7.16 6.05 2.02 o -4 2 4 0.01 -0.04 1.21 o -3 2 4 0.25 0.49 0.85 o -2 2 4 3.35 5.71 1.17 o -1 2 4 2.70 1.84 0.31 o 0 2 4 17.56 13.30 0.60 o 1 2 4 545.66 562.31 15.51 o 2 2 4 39.87 41.87 2.20 o 3 2 4 3.81 3.78 1.36 o -4 3 4 0.01 -0.09 1.14 o -3 3 4 0.69 -0.34 0.78 o -2 3 4 236.01 255.42 6.25 o -1 3 4 161.65 151.13 2.18 o 0 3 4 2.18 2.38 0.35 o 1 3 4 4.04 8.08 0.83 o 2 3 4 1.50 2.02 0.66 o 3 3 4 0.37 -0.31 0.73 o 4 3 4 53.06 52.12 6.11 o -4 4 4 4.79 3.24 1.73 o -3 4 4 9.16 8.98 1.84 o -2 4 4 155.93 174.93 4.43 o -1 4 4 33.43 30.55 1.07 o 0 4 4 1188.10 1230.39 33.62 o 1 4 4 377.12 366.37 10.10 o 2 4 4 256.92 259.99 4.95 o 3 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