#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216089.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_2216089_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Nagoshi, Hirokazu' 'Ishida, Hiroyuki' _publ_section_title ; Quinoxaline--chloranilic acid (1/1) ; _journal_coeditor_code PK2054 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4295 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.444 _cell_angle_beta 94.338 _cell_angle_gamma 92.322 _cell_length_a 3.7963 _cell_length_b 7.7760 _cell_length_c 22.4830 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file pk2054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06032010' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.09 _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' 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 41.68 43.88 6.14 o 2 0 0 607.83 592.43 34.88 o 3 0 0 593.74 632.32 42.27 o 4 0 0 16.32 16.97 11.13 o -4 1 0 4.00 12.48 12.16 o -3 1 0 76.37 79.01 12.88 o -2 1 0 1352.36 1280.98 72.56 o -1 1 0 1091.37 1045.49 57.07 o 1 1 0 843.51 846.74 46.44 o 2 1 0 4525.40 4486.52 266.94 o 3 1 0 54.80 70.34 18.14 o 4 1 0 8.82 14.37 12.01 o -4 2 0 67.14 71.80 18.25 o -3 2 0 136.02 151.50 14.33 o -2 2 0 1181.29 1189.83 68.53 o -1 2 0 844.15 838.26 67.71 o 0 2 0 24.96 32.53 4.13 o 1 2 0 1987.33 2081.35 118.10 o 2 2 0 170.28 184.59 20.74 o 3 2 0 19.48 28.21 11.54 o 4 2 0 111.09 123.33 19.60 o -4 3 0 426.84 450.18 48.43 o -3 3 0 247.82 242.64 16.12 o -2 3 0 234.10 252.34 30.55 o -1 3 0 118.93 138.48 10.35 o 0 3 0 375.67 351.33 21.35 o 1 3 0 10.75 14.57 4.92 o 2 3 0 3.74 4.76 7.35 o 3 3 0 1802.51 1767.44 251.82 o 4 3 0 94.64 91.89 20.70 o -4 4 0 28.06 29.19 14.99 o -3 4 0 6.24 6.31 10.26 o -2 4 0 697.51 710.33 58.70 o -1 4 0 495.39 422.90 53.66 o 0 4 0 1643.31 1579.06 88.54 o 1 4 0 1.89 1.96 4.32 o 2 4 0 317.04 358.38 25.14 o 3 4 0 25.66 29.76 10.59 o 4 4 0 25.97 27.77 20.62 o -4 5 0 16.57 18.87 15.43 o -3 5 0 5.03 4.97 9.92 o -2 5 0 57.00 65.60 10.45 o -1 5 0 95.94 115.36 12.54 o 0 5 0 130.90 150.71 14.32 o 1 5 0 264.92 316.38 31.20 o 2 5 0 139.57 139.21 16.24 o 3 5 0 35.25 31.00 16.89 o 4 5 0 0.46 1.08 9.75 o -4 6 0 0.18 0.46 8.19 o -3 6 0 5.56 5.89 14.70 o -2 6 0 78.66 93.04 15.71 o -1 6 0 678.98 679.83 50.58 o 0 6 0 277.58 318.61 24.74 o 1 6 0 206.88 239.53 27.50 o 2 6 0 180.20 186.91 20.52 o 3 6 0 113.83 105.78 14.36 o -3 7 0 436.36 437.22 32.97 o -2 7 0 435.36 458.15 34.60 o -1 7 0 59.24 65.26 16.90 o 0 7 0 1285.22 1181.95 75.95 o 1 7 0 9.49 12.05 15.43 o 2 7 0 2.84 3.80 13.65 o 3 7 0 963.50 960.59 72.30 o -3 8 0 96.12 122.05 22.40 o -2 8 0 710.60 779.77 55.47 o -1 8 0 0.19 354.68 251.13 o 0 8 0 7.36 8.12 9.86 o 1 8 0 47.06 42.58 21.99 o 2 8 0 572.61 598.05 60.21 o -2 9 0 82.77 88.09 19.95 o -1 9 0 36.04 664.49 386.01 o 0 9 0 18.35 20.25 13.80 o 1 9 0 186.40 196.07 26.97 o 2 9 0 382.29 361.53 46.66 o 0 10 0 342.99 321.07 35.79 o 0 -10 1 0.59 0.90 10.44 o -2 -9 1 372.10 316.40 41.53 o -1 -9 1 649.30 661.33 53.01 o 0 -9 1 109.66 105.63 18.87 o 1 -9 1 475.12 567.38 36.38 o 2 -9 1 27.62 20.54 12.21 o -2 -8 1 1215.50 1296.24 99.67 o -1 -8 1 493.84 490.97 47.35 o 0 -8 1 132.41 136.03 18.41 o 1 -8 1 236.04 256.11 18.53 o 2 -8 1 102.77 123.95 17.19 o 3 -8 1 250.71 263.31 28.93 o -3 -7 1 1.45 26.79 19.91 o -2 -7 1 8.16 8.09 15.67 o -1 -7 1 158.74 171.74 25.85 o 0 -7 1 745.73 784.92 55.10 o 1 -7 1 145.87 172.71 13.96 o 2 -7 1 7.16 11.37 10.53 o 3 -7 1 148.32 153.17 20.04 o -3 -6 1 88.32 73.28 12.96 o -2 -6 1 694.29 726.66 48.06 o -1 -6 1 59.84 59.24 18.01 o 0 -6 1 8.49 7.86 7.67 o 1 -6 1 1486.10 1539.66 137.05 o 2 -6 1 1541.38 1512.02 97.83 o 3 -6 1 228.82 237.06 23.02 o 4 -6 1 336.17 324.79 28.37 o -4 -5 1 194.61 200.54 23.09 o -3 -5 1 13.74 9.27 15.50 o -2 -5 1 6.47 3.46 8.09 o -1 -5 1 2031.47 1975.40 122.23 o 0 -5 1 2.99 2.58 5.89 o 1 -5 1 1194.58 1055.79 74.42 o 2 -5 1 283.75 297.11 21.89 o 3 -5 1 28.35 29.18 22.52 o 4 -5 1 207.64 204.68 28.74 o -4 -4 1 29.00 31.61 20.79 o -3 -4 1 697.41 747.29 72.89 o -2 -4 1 507.21 573.72 37.22 o -1 -4 1 199.76 242.72 16.44 o 0 -4 1 307.23 342.39 22.64 o 1 -4 1 6.67 84.14 42.21 o 2 -4 1 202.04 222.01 22.98 o 3 -4 1 146.07 146.99 20.79 o 4 -4 1 32.35 29.50 14.64 o -4 -3 1 112.11 113.40 22.10 o -3 -3 1 265.18 285.80 35.08 o -2 -3 1 18.18 31.15 10.19 o -1 -3 1 142.24 167.09 11.88 o 0 -3 1 627.36 604.79 32.57 o 1 -3 1 286.61 335.80 18.71 o 2 -3 1 2.21 2.44 1.73 o 3 -3 1 80.04 85.19 8.32 o 4 -3 1 11.17 0.36 10.72 o -4 -2 1 700.87 681.48 101.61 o 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o -1 2 1 1829.13 1633.12 128.51 o 0 2 1 872.21 782.85 40.81 o 1 2 1 19.81 41.64 7.36 o 2 2 1 381.57 474.89 41.47 o 3 2 1 1107.68 1168.86 132.53 o 4 2 1 771.59 798.43 113.35 o -4 3 1 63.93 24.25 33.87 o -3 3 1 825.29 445.01 232.46 o -2 3 1 10.89 18.26 14.35 o -1 3 1 201.23 205.74 32.64 o 0 3 1 1636.67 1496.55 83.56 o 1 3 1 580.89 701.79 43.80 o 2 3 1 0.02 1.63 9.18 o 3 3 1 23.97 53.02 23.95 o 4 3 1 106.17 100.46 27.42 o -4 4 1 15.28 19.11 14.67 o -3 4 1 541.20 556.93 51.07 o -2 4 1 120.35 132.69 18.31 o -1 4 1 197.21 230.92 21.50 o 0 4 1 671.40 654.78 36.65 o 1 4 1 60.44 69.94 8.59 o 2 4 1 126.55 132.23 15.59 o 3 4 1 9.67 10.80 8.57 o 4 4 1 91.39 103.64 17.05 o -4 5 1 87.03 80.00 20.88 o -3 5 1 115.21 111.69 29.24 o -2 5 1 997.76 973.05 60.14 o -1 5 1 1936.68 1823.29 153.84 o 0 5 1 325.58 340.10 23.82 o 1 5 1 157.97 185.37 22.74 o 2 5 1 143.18 133.37 16.08 o 3 5 1 3.38 3.72 12.98 o 4 5 1 89.03 89.68 16.71 o -4 6 1 100.60 100.59 15.81 o -3 6 1 360.97 375.98 35.61 o -2 6 1 0.25 1.92 7.71 o -1 6 1 73.43 74.11 16.47 o 0 6 1 535.78 572.85 38.22 o 1 6 1 548.19 612.53 39.40 o 2 6 1 670.50 693.82 48.66 o 3 6 1 27.63 19.99 9.51 o -3 7 1 46.17 48.18 12.73 o -2 7 1 10.18 11.07 10.88 o -1 7 1 294.07 333.19 35.25 o 0 7 1 509.02 545.98 39.92 o 1 7 1 86.08 95.68 16.83 o 2 7 1 1.54 1.86 12.49 o 3 7 1 52.20 89.56 34.70 o -3 8 1 314.07 339.91 29.00 o -2 8 1 82.98 91.67 18.51 o -1 8 1 388.75 387.54 27.94 o 0 8 1 58.78 56.40 13.46 o 1 8 1 1.75 0.42 14.02 o 2 8 1 46.65 49.96 18.23 o -2 9 1 374.26 449.43 40.19 o -1 9 1 632.23 664.97 62.09 o 0 9 1 115.71 115.04 15.68 o 1 9 1 11.95 12.65 13.73 o 0 10 1 226.15 243.34 59.10 o 0 -10 2 519.28 534.05 45.19 o -2 -9 2 10.55 10.43 20.59 o -1 -9 2 250.70 244.33 27.24 o 0 -9 2 110.62 98.52 18.44 o 1 -9 2 64.60 427.37 238.81 o 2 -9 2 126.15 148.58 18.99 o -2 -8 2 120.19 141.32 31.92 o -1 -8 2 734.47 761.88 61.07 o 0 -8 2 437.42 453.94 48.80 o 1 -8 2 71.99 398.35 232.65 o 2 -8 2 183.42 200.63 20.29 o 3 -8 2 21.89 18.26 19.67 o -3 -7 2 350.17 325.64 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o 0 5 2 48.44 46.71 9.00 o 1 5 2 55.16 57.49 11.19 o 2 5 2 58.74 59.23 13.13 o 3 5 2 34.52 35.48 12.52 o 4 5 2 51.76 36.87 16.02 o -4 6 2 56.74 56.79 13.50 o -3 6 2 0.73 0.74 12.10 o -2 6 2 34.50 36.59 10.78 o -1 6 2 1430.48 1339.40 120.11 o 0 6 2 50.48 51.68 12.45 o 1 6 2 474.24 494.62 32.66 o 2 6 2 1.57 2.37 9.15 o 3 6 2 2.41 1.09 7.08 o -3 7 2 3.09 4.65 8.50 o -2 7 2 347.70 364.93 29.67 o -1 7 2 154.61 173.68 24.19 o 0 7 2 100.95 83.34 12.81 o 1 7 2 1098.48 1134.14 70.85 o 2 7 2 4.27 5.54 9.54 o 3 7 2 1021.19 993.48 80.25 o -3 8 2 10.11 13.25 11.43 o -2 8 2 269.27 272.34 27.20 o -1 8 2 78.37 99.70 32.99 o 0 8 2 382.36 376.28 34.81 o 1 8 2 1131.04 1157.11 90.62 o 2 8 2 4.70 5.49 14.27 o -2 9 2 156.31 188.28 25.94 o -1 9 2 65.77 75.81 8.31 o 0 9 2 71.84 67.02 13.86 o 1 9 2 21.30 21.45 13.80 o 0 -10 3 131.52 121.36 20.93 o -2 -9 3 1.34 1.59 15.88 o -1 -9 3 554.66 543.83 40.95 o 0 -9 3 6.47 6.73 15.91 o 1 -9 3 237.23 274.87 20.62 o 2 -9 3 107.99 100.36 16.45 o -2 -8 3 31.95 23.85 20.75 o -1 -8 3 141.21 131.54 17.45 o 0 -8 3 16.58 18.56 9.61 o 1 -8 3 502.76 504.32 44.52 o 2 -8 3 297.16 308.72 25.31 o 3 -8 3 29.36 38.47 20.62 o -3 -7 3 51.00 57.34 18.36 o -2 -7 3 0.02 0.08 6.11 o -1 -7 3 22.40 22.07 16.13 o 0 -7 3 1250.92 1146.72 72.51 o 1 -7 3 114.22 463.94 322.34 o 2 -7 3 0.13 0.63 5.88 o 3 -7 3 28.31 28.14 12.70 o -3 -6 3 209.21 183.95 22.62 o -2 -6 3 147.00 140.15 16.79 o -1 -6 3 6.48 7.08 9.96 o 0 -6 3 93.21 105.32 14.69 o 1 -6 3 115.67 396.36 279.76 o 2 -6 3 71.33 82.89 19.46 o 3 -6 3 287.45 283.99 25.33 o 4 -6 3 342.94 337.02 32.03 o -4 -5 3 135.73 133.25 19.89 o -3 -5 3 835.17 880.30 74.68 o -2 -5 3 1334.04 1377.52 92.61 o -1 -5 3 3062.04 2809.41 164.00 o 0 -5 3 38.88 35.98 8.19 o 1 -5 3 39.77 40.07 4.38 o 2 -5 3 78.83 84.61 11.46 o 3 -5 3 0.66 0.63 16.68 o 4 -5 3 21.73 23.38 15.24 o -4 -4 3 0.04 1.44 10.72 o -3 -4 3 778.13 846.14 86.75 o -2 -4 3 225.73 268.17 26.82 o -1 -4 3 297.25 391.25 29.77 o 0 -4 3 2803.15 2730.19 155.52 o 1 -4 3 393.97 417.76 23.14 o 2 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