#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218765.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_2218765_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Nagoshi, Hirokazu' 'Ishida, Hiroyuki' _publ_section_title ; Redetermination of pyridine-4-carbonitrile--chloranilic acid (1/1) at 180 K ; _journal_coeditor_code LH2639 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1260 _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 93.047 _cell_angle_gamma 90.000 _cell_length_a 14.9327 _cell_length_b 4.9301 _cell_length_c 17.0355 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7117 _[local]_cod_data_source_file lh2639Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06101913' _shelx_refln_list_code 4 _shelx_F_calc_maximum 208.02 _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 4 0 0 2037.34 1901.09 47.90 o 6 0 0 2641.08 2552.82 50.88 o 8 0 0 185.72 182.18 13.99 o 10 0 0 20.39 16.01 9.83 o 12 0 0 627.82 624.28 37.85 o 14 0 0 1127.64 996.02 212.02 o 16 0 0 756.95 780.25 271.17 o 18 0 0 31.80 13.49 11.59 o 20 0 0 595.59 945.85 101.85 o 1 1 0 624.36 586.30 12.25 o 2 1 0 168.04 154.90 6.57 o 3 1 0 84.10 84.14 4.65 o 4 1 0 2363.28 2078.00 44.30 o 5 1 0 503.78 541.12 12.14 o 6 1 0 4164.49 4094.58 73.28 o 7 1 0 176.65 189.63 8.10 o 8 1 0 6189.60 6300.38 119.35 o 9 1 0 191.17 208.87 9.62 o 10 1 0 2987.15 2949.49 60.04 o 11 1 0 42.07 36.25 6.58 o 12 1 0 138.88 114.23 12.02 o 13 1 0 164.83 160.58 11.79 o 14 1 0 111.37 102.42 9.30 o 15 1 0 2.54 -0.43 4.58 o 16 1 0 272.43 309.90 38.90 o 17 1 0 4.85 6.35 4.50 o 18 1 0 34.06 30.78 16.70 o 19 1 0 23.21 21.40 10.05 o 20 1 0 0.65 -10.13 12.23 o 0 2 0 2041.11 1610.92 82.20 o 1 2 0 1189.54 1181.87 34.78 o 2 2 0 3116.90 2971.03 60.21 o 3 2 0 0.02 -0.58 3.69 o 4 2 0 2096.99 1873.29 45.05 o 5 2 0 71.37 80.10 5.82 o 6 2 0 2.19 10.85 3.09 o 7 2 0 81.50 97.72 7.15 o 8 2 0 52.65 71.47 20.23 o 9 2 0 492.89 505.82 24.22 o 10 2 0 100.25 87.16 15.36 o 11 2 0 860.72 926.76 36.78 o 12 2 0 407.78 418.44 25.70 o 13 2 0 53.36 56.85 17.68 o 14 2 0 71.57 73.85 12.47 o 15 2 0 0.01 0.18 9.30 o 16 2 0 218.89 235.46 22.37 o 17 2 0 0.01 -3.25 11.53 o 18 2 0 78.56 87.64 15.81 o 19 2 0 2.40 -3.32 13.00 o 20 2 0 4.55 11.50 10.41 o 1 3 0 728.60 714.65 29.95 o 2 3 0 42.45 69.85 19.74 o 3 3 0 1243.37 1258.59 30.79 o 4 3 0 1596.99 1606.55 43.63 o 5 3 0 298.01 303.98 17.96 o 6 3 0 1380.02 1402.95 39.65 o 7 3 0 1.69 -0.32 3.14 o 8 3 0 318.41 313.56 22.97 o 9 3 0 216.55 233.88 21.50 o 10 3 0 1640.21 1839.05 117.33 o 11 3 0 167.30 194.51 20.88 o 12 3 0 357.20 422.36 47.78 o 13 3 0 104.60 71.68 23.15 o 14 3 0 93.92 91.65 60.62 o 15 3 0 173.30 147.99 68.25 o 16 3 0 148.43 115.67 40.67 o 17 3 0 13.29 19.22 23.03 o 18 3 0 24.17 4.78 12.64 o 0 4 0 102.01 126.40 34.14 o 1 4 0 1.14 5.61 7.49 o 2 4 0 431.88 476.60 22.19 o 3 4 0 302.14 336.10 18.22 o 4 4 0 15.18 7.93 6.67 o 5 4 0 66.50 52.25 12.29 o 6 4 0 404.07 446.93 33.61 o 7 4 0 0.85 1.19 6.57 o 8 4 0 78.84 78.46 9.28 o 9 4 0 329.44 312.69 21.45 o 10 4 0 45.51 27.29 14.81 o 11 4 0 253.42 255.18 34.06 o 12 4 0 3.00 9.01 13.12 o 13 4 0 39.60 3.92 13.25 o 14 4 0 171.54 196.21 31.76 o 15 4 0 52.10 40.12 21.71 o 16 4 0 59.34 21.64 18.93 o 17 4 0 1.82 1.24 10.07 o 1 5 0 97.04 108.64 17.14 o 2 5 0 21.74 19.67 9.55 o 3 5 0 476.84 459.67 21.84 o 4 5 0 101.45 97.44 18.56 o 5 5 0 24.82 15.56 8.48 o 6 5 0 76.24 81.46 14.49 o 7 5 0 0.13 -1.98 6.96 o 8 5 0 36.28 25.72 7.30 o 9 5 0 29.30 36.49 21.39 o 10 5 0 189.68 226.72 58.38 o 11 5 0 31.70 46.86 19.09 o 12 5 0 4.60 1.94 14.13 o 13 5 0 1.52 14.36 31.86 o 14 5 0 0.65 -2.27 11.37 o 1 6 0 37.21 41.46 12.64 o 2 6 0 1.81 -8.12 8.12 o 3 6 0 12.80 18.43 7.66 o 4 6 0 7.89 -0.76 6.74 o 5 6 0 11.97 16.92 12.12 o 6 6 0 68.55 63.33 18.08 o 7 6 0 0.13 -4.33 14.88 o 8 6 0 0.97 3.20 17.21 o 9 6 0 42.10 68.36 25.69 o 10 6 0 0.32 46.13 29.27 o -19 0 1 120.55 82.09 34.98 o -17 0 1 3.22 1.53 9.27 o -15 0 1 441.89 340.26 122.85 o -13 0 1 3492.50 3386.12 357.23 o -11 0 1 532.25 503.46 33.66 o -9 0 1 1861.95 1867.67 63.02 o -7 0 1 8898.42 8666.32 294.14 o -5 0 1 3746.47 3776.57 151.43 o -3 0 1 6685.45 6600.99 158.70 o 3 0 1 70.01 58.91 4.34 o 5 0 1 300.27 342.58 12.98 o 7 0 1 3940.54 3966.94 93.43 o 9 0 1 142.20 157.90 11.59 o 11 0 1 1797.79 1780.75 57.16 o 13 0 1 6036.77 5925.90 433.72 o 15 0 1 117.48 99.87 33.15 o 17 0 1 26.30 17.38 12.50 o 19 0 1 40.59 -9.79 13.61 o -20 1 1 3.32 6.07 9.38 o -19 1 1 328.71 319.43 79.75 o -18 1 1 3.76 5.97 7.59 o -17 1 1 751.46 777.83 162.55 o -16 1 1 35.75 23.32 7.41 o -15 1 1 0.24 -1.94 4.43 o -14 1 1 685.73 789.23 36.56 o -13 1 1 251.02 230.84 17.50 o -12 1 1 62.56 63.04 8.60 o -11 1 1 228.40 218.17 12.91 o -10 1 1 127.69 109.75 11.68 o -9 1 1 19.27 24.37 6.69 o -8 1 1 726.60 734.54 18.75 o -7 1 1 178.50 197.21 9.67 o -6 1 1 278.06 273.43 12.92 o -5 1 1 2442.66 2390.66 45.09 o -4 1 1 402.29 395.90 13.73 o -3 1 1 157.27 190.82 9.92 o -2 1 1 4219.47 3916.97 72.82 o -1 1 1 73.57 70.77 5.64 o 0 1 1 635.86 565.61 15.12 o 1 1 1 926.62 744.63 14.50 o 2 1 1 2090.47 1809.16 39.70 o 3 1 1 28652.42 26699.21 938.07 o 4 1 1 4566.75 4522.22 161.38 o 5 1 1 1332.82 1218.44 22.38 o 6 1 1 1351.04 1416.13 22.04 o 7 1 1 1609.90 1561.37 26.21 o 8 1 1 9.96 17.93 3.53 o 9 1 1 368.65 357.30 12.28 o 10 1 1 328.06 320.85 11.78 o 11 1 1 6.35 11.29 5.01 o 12 1 1 754.84 687.16 40.84 o 13 1 1 32.91 27.82 6.44 o 14 1 1 593.37 666.74 55.34 o 15 1 1 424.34 423.05 84.72 o 16 1 1 58.90 34.32 7.85 o 17 1 1 13.25 0.86 9.00 o 18 1 1 20.64 16.37 11.36 o 19 1 1 117.21 96.28 28.48 o 20 1 1 46.65 51.22 15.68 o -20 2 1 2.14 7.22 12.67 o -19 2 1 10.08 8.54 15.03 o -18 2 1 5.14 15.13 34.55 o -17 2 1 1.39 11.55 12.08 o -16 2 1 128.43 140.64 28.91 o -15 2 1 13.04 12.97 6.46 o -14 2 1 32.88 17.25 7.26 o -13 2 1 169.62 187.94 15.30 o -12 2 1 114.97 99.84 9.50 o -11 2 1 188.03 197.30 22.94 o -10 2 1 734.96 722.95 32.10 o -9 2 1 175.09 167.21 16.31 o -8 2 1 36.75 45.78 6.37 o -7 2 1 469.10 377.47 11.84 o -6 2 1 21.53 22.75 4.32 o -5 2 1 319.81 258.63 12.38 o -4 2 1 148.16 153.57 10.10 o -3 2 1 1590.24 1391.11 26.08 o -2 2 1 4434.77 4238.71 89.94 o -1 2 1 729.06 673.07 20.42 o 0 2 1 75.43 86.92 8.98 o 1 2 1 5.39 1.54 4.77 o 2 2 1 201.33 205.64 20.51 o 3 2 1 138.62 146.67 19.04 o 4 2 1 3461.26 3448.52 65.60 o 5 2 1 31.63 57.17 11.34 o 6 2 1 1642.26 1635.49 58.38 o 7 2 1 63.00 80.53 18.02 o 8 2 1 208.23 268.27 24.21 o 9 2 1 859.68 560.45 293.21 o 10 2 1 19.90 22.41 8.68 o 11 2 1 315.16 362.18 19.70 o 12 2 1 133.17 134.99 15.22 o 13 2 1 32.00 29.84 10.70 o 14 2 1 11.01 8.55 12.47 o 15 2 1 1.33 17.02 9.78 o 16 2 1 9.73 4.83 10.09 o 17 2 1 9.25 21.08 13.00 o 18 2 1 153.48 155.82 40.77 o 19 2 1 0.55 7.07 10.22 o -18 3 1 7.82 -7.70 21.13 o -17 3 1 87.97 129.34 40.73 o -16 3 1 50.47 40.51 18.74 o -15 3 1 201.99 238.36 145.87 o -14 3 1 4.08 -0.74 9.85 o -13 3 1 594.67 646.90 34.37 o -12 3 1 611.80 668.33 40.68 o -11 3 1 384.59 417.05 44.67 o -10 3 1 934.98 998.12 93.78 o -9 3 1 602.96 599.10 16.17 o -8 3 1 95.76 97.72 10.18 o -7 3 1 94.67 96.29 8.65 o -6 3 1 1424.45 1436.97 40.47 o -5 3 1 11.66 19.06 10.97 o -4 3 1 829.99 873.13 40.58 o -3 3 1 1813.50 1709.10 42.06 o -2 3 1 87.84 76.79 11.32 o -1 3 1 162.86 155.04 15.97 o 0 3 1 644.96 630.14 27.34 o 1 3 1 2737.29 2818.41 67.18 o 2 3 1 47.63 148.12 71.66 o 3 3 1 1701.85 1656.62 70.77 o 4 3 1 148.60 143.51 11.23 o 5 3 1 332.08 347.08 19.88 o 6 3 1 30.75 29.13 7.59 o 7 3 1 53.05 71.12 18.50 o 8 3 1 405.30 393.75 29.52 o 9 3 1 126.68 112.57 22.61 o 10 3 1 159.15 218.00 20.68 o 11 3 1 71.07 55.65 17.66 o 12 3 1 9.68 3.94 8.57 o 13 3 1 30.79 40.23 14.39 o 14 3 1 755.35 945.89 117.68 o 15 3 1 10.08 6.80 11.78 o 16 3 1 276.20 310.53 83.72 o 17 3 1 136.83 168.95 32.88 o 18 3 1 0.32 5.81 12.84 o -17 4 1 34.43 22.39 19.51 o -16 4 1 200.54 249.89 96.77 o -15 4 1 9.05 16.64 14.41 o -14 4 1 163.69 135.70 99.33 o -13 4 1 22.08 22.06 20.33 o -12 4 1 13.36 -0.20 12.33 o -11 4 1 17.19 33.64 18.62 o -10 4 1 123.58 114.93 28.43 o -9 4 1 31.89 32.19 5.86 o -8 4 1 8.04 9.79 6.43 o -7 4 1 282.04 290.33 16.75 o -6 4 1 3.62 5.72 5.64 o -5 4 1 612.08 655.85 24.72 o -4 4 1 1278.93 1341.09 34.54 o -3 4 1 794.78 834.00 26.65 o -2 4 1 1383.58 1440.10 71.29 o -1 4 1 298.04 340.31 17.77 o 0 4 1 21.81 23.01 12.75 o 1 4 1 146.33 183.45 22.97 o 2 4 1 557.09 577.16 30.64 o 3 4 1 172.38 197.65 16.82 o 4 4 1 516.22 545.52 27.00 o 5 4 1 0.40 -1.72 3.60 o 6 4 1 631.50 686.93 30.19 o 7 4 1 75.02 54.02 8.95 o 8 4 1 468.57 574.43 35.14 o 9 4 1 59.55 141.22 86.84 o 10 4 1 172.17 161.47 60.14 o 11 4 1 8.09 121.64 66.47 o 12 4 1 0.13 6.96 12.05 o 13 4 1 15.40 8.26 11.44 o 14 4 1 0.64 0.70 10.64 o 15 4 1 2.29 5.63 11.06 o 16 4 1 22.86 24.15 16.43 o 17 4 1 4.33 18.42 28.41 o -14 5 1 0.30 -2.76 11.67 o -13 5 1 57.29 36.02 27.85 o -12 5 1 304.53 407.09 36.13 o -11 5 1 69.00 99.50 30.20 o -10 5 1 142.97 207.42 32.10 o -9 5 1 120.08 150.74 27.66 o -8 5 1 522.69 501.55 55.35 o -7 5 1 40.34 51.79 10.62 o -6 5 1 174.52 190.37 16.42 o -5 5 1 61.42 47.05 13.02 o -4 5 1 28.94 19.95 8.50 o -3 5 1 95.00 90.45 15.92 o -2 5 1 76.33 75.81 10.61 o -1 5 1 0.08 5.40 11.14 o 0 5 1 98.42 105.70 17.83 o 1 5 1 0.14 12.46 11.11 o 2 5 1 65.56 51.91 20.77 o 3 5 1 325.01 318.19 25.99 o 4 5 1 449.65 446.86 30.39 o 5 5 1 22.93 36.75 11.54 o 6 5 1 77.04 72.11 13.97 o 7 5 1 36.29 24.04 17.85 o 8 5 1 204.30 252.72 24.88 o 9 5 1 4.34 12.96 14.98 o 10 5 1 3.43 5.33 22.09 o 11 5 1 29.47 43.13 18.10 o 12 5 1 275.74 464.38 45.42 o 13 5 1 14.93 2.15 10.71 o 14 5 1 178.56 272.36 38.84 o -10 6 1 19.20 34.41 16.38 o -9 6 1 0.18 -1.40 13.54 o -8 6 1 0.88 5.17 12.58 o -7 6 1 32.77 16.25 17.22 o -6 6 1 69.02 66.52 16.54 o -5 6 1 13.00 1.53 11.13 o -4 6 1 122.77 116.79 18.87 o -3 6 1 64.78 61.34 12.63 o -2 6 1 295.39 249.02 21.58 o -1 6 1 31.70 25.11 8.55 o 0 6 1 7.35 -6.30 18.98 o 1 6 1 25.90 25.69 10.72 o 2 6 1 9.04 7.63 9.11 o 3 6 1 0.14 -8.39 8.39 o 4 6 1 55.96 57.56 11.16 o 5 6 1 132.89 129.22 28.55 o 6 6 1 211.74 238.33 26.20 o 7 6 1 102.89 101.74 26.80 o 8 6 1 14.26 43.93 18.83 o 9 6 1 0.09 9.26 16.04 o 10 6 1 8.97 5.74 21.25 o -20 0 2 9.04 7.06 8.14 o -18 0 2 0.32 11.74 8.29 o -16 0 2 9.51 -0.77 7.49 o -14 0 2 2050.84 1881.40 185.75 o -12 0 2 506.68 465.68 30.15 o -10 0 2 320.88 341.70 23.09 o -8 0 2 324.12 373.54 38.20 o -6 0 2 687.38 623.53 29.82 o -4 0 2 9.27 10.26 7.01 o -2 0 2 8726.17 8260.40 332.59 o 2 0 2 1507.44 1406.03 21.95 o 4 0 2 8230.39 7855.47 167.13 o 6 0 2 310.54 335.00 15.23 o 8 0 2 21.18 22.52 12.20 o 10 0 2 120.39 141.05 14.87 o 12 0 2 312.94 299.98 20.41 o 14 0 2 1.93 3.23 11.81 o 16 0 2 325.90 235.21 107.96 o 18 0 2 116.00 61.49 16.52 o 20 0 2 83.04 94.35 39.75 o -20 1 2 0.94 13.61 11.74 o -19 1 2 20.84 29.58 16.18 o -18 1 2 0.57 -11.86 12.29 o -17 1 2 87.17 66.79 15.36 o -16 1 2 81.06 75.33 18.39 o -15 1 2 432.97 375.90 61.37 o -14 1 2 57.61 50.44 11.95 o -13 1 2 228.08 211.68 13.62 o -12 1 2 16.40 8.83 6.69 o -11 1 2 0.71 8.88 6.65 o -10 1 2 75.20 78.22 7.74 o -9 1 2 27.71 35.52 8.60 o -8 1 2 405.82 362.77 15.18 o -7 1 2 30.57 58.14 15.66 o -6 1 2 1286.23 1322.03 24.71 o -5 1 2 692.56 714.64 19.36 o -4 1 2 1217.27 1107.93 24.37 o -3 1 2 1522.20 1341.14 29.37 o -2 1 2 3458.23 3069.65 85.28 o -1 1 2 8473.42 8182.72 245.55 o 0 1 2 55.64 59.56 6.10 o 1 1 2 230.91 252.73 13.80 o 2 1 2 1422.12 1299.82 23.34 o 3 1 2 39.85 42.97 3.53 o 4 1 2 1.74 -0.01 3.65 o 5 1 2 6346.77 6466.25 128.25 o 6 1 2 2.14 7.12 5.57 o 7 1 2 1212.85 1188.46 19.20 o 8 1 2 2.99 2.11 3.08 o 9 1 2 39.40 43.49 5.11 o 10 1 2 239.16 188.11 11.13 o 11 1 2 370.44 348.86 12.06 o 12 1 2 1304.92 1237.94 54.20 o 13 1 2 145.03 138.68 12.53 o 14 1 2 393.33 407.22 33.70 o 15 1 2 7.42 6.82 4.48 o 16 1 2 20.29 10.54 7.61 o 17 1 2 0.02 -2.56 8.58 o 18 1 2 46.81 50.67 16.01 o 19 1 2 98.56 89.74 21.73 o 20 1 2 37.49 23.25 15.04 o -20 2 2 13.19 -0.84 10.48 o -19 2 2 9.48 -9.59 11.56 o -18 2 2 15.71 -15.71 17.49 o -17 2 2 38.05 29.57 32.48 o -16 2 2 136.05 97.74 19.21 o -15 2 2 29.72 28.85 8.89 o -14 2 2 2.64 -5.63 5.63 o -13 2 2 349.61 410.52 44.47 o -12 2 2 519.33 504.07 30.69 o -11 2 2 736.60 860.11 35.07 o -10 2 2 503.95 520.47 20.17 o -9 2 2 1577.94 1756.42 49.18 o -8 2 2 11.58 9.80 3.80 o -7 2 2 1468.87 1466.96 35.29 o -6 2 2 57.45 67.61 6.92 o -5 2 2 329.10 274.88 9.60 o -4 2 2 7.86 4.75 9.42 o -3 2 2 2172.26 1959.71 56.44 o -2 2 2 37.31 43.21 7.49 o -1 2 2 268.57 231.23 11.74 o 0 2 2 1076.87 1049.39 25.85 o 1 2 2 1946.64 1953.16 44.21 o 2 2 2 3478.04 3471.04 71.01 o 3 2 2 1102.77 1028.76 23.62 o 4 2 2 24.36 32.30 4.54 o 5 2 2 3149.40 3134.36 85.36 o 6 2 2 1.54 6.98 8.92 o 7 2 2 328.26 337.98 28.10 o 8 2 2 1650.85 1710.20 53.45 o 9 2 2 107.00 118.72 11.42 o 10 2 2 8.11 2.65 7.49 o 11 2 2 166.74 186.24 17.72 o 12 2 2 81.16 100.01 13.29 o 13 2 2 107.49 145.01 19.48 o 14 2 2 9.74 5.53 12.72 o 15 2 2 32.61 29.62 17.29 o 16 2 2 52.27 57.68 13.37 o 17 2 2 241.01 252.63 72.68 o 18 2 2 31.64 30.40 20.02 o 19 2 2 72.61 62.42 24.72 o -18 3 2 62.24 64.25 33.56 o -17 3 2 14.53 13.87 12.38 o -16 3 2 19.18 18.14 13.14 o -15 3 2 71.63 83.92 22.76 o -14 3 2 7.80 -0.29 12.03 o -13 3 2 638.09 719.95 64.43 o -12 3 2 14.32 8.62 5.58 o -11 3 2 427.50 405.52 31.77 o -10 3 2 438.52 431.35 18.10 o -9 3 2 1.71 3.17 7.48 o -8 3 2 26.73 18.13 12.56 o -7 3 2 283.68 308.91 12.25 o -6 3 2 275.56 293.08 12.77 o -5 3 2 166.28 164.30 16.77 o -4 3 2 65.16 58.27 12.54 o -3 3 2 10.25 13.49 5.33 o -2 3 2 239.04 272.53 14.81 o -1 3 2 166.05 156.73 16.81 o 0 3 2 6.39 18.26 7.32 o 1 3 2 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