#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/42/2214221.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_2214221_Fobs loop_ _publ_author_name 'Czapik, Agnieszka' 'Gdaniec, Maria' _publ_section_title ; Quinoxaline--dihydroxyacetic acid (1/1) ; _journal_coeditor_code HB2434 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3081 _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 88.834 _cell_angle_beta 83.981 _cell_angle_gamma 82.500 _cell_length_a 4.0384 _cell_length_b 10.4056 _cell_length_c 12.0522 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file hb2434Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aga11 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.74 _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 1634.98 1656.56 22.46 o 2 0 0 118.42 133.06 2.86 o 3 0 0 173.70 183.63 1.98 o 4 0 0 2.21 2.81 1.36 o -4 1 0 104.39 98.48 2.82 o -3 1 0 25.88 29.68 0.90 o -2 1 0 6.11 21.86 0.52 o -1 1 0 821.05 782.24 3.71 o 1 1 0 3481.30 3398.81 34.83 o 2 1 0 16.52 37.98 1.47 o 3 1 0 44.44 41.16 1.96 o 4 1 0 2.84 3.30 1.87 o -4 2 0 63.69 77.54 2.05 o -3 2 0 14.36 25.12 0.88 o -2 2 0 2.43 3.78 0.48 o -1 2 0 695.27 692.49 4.25 o 1 2 0 545.77 529.22 3.69 o 2 2 0 239.53 233.50 5.52 o 3 2 0 45.68 51.34 2.16 o 4 2 0 8.09 6.68 2.34 o -4 3 0 49.33 45.83 1.87 o -3 3 0 20.06 37.34 1.02 o -2 3 0 1.68 4.76 0.56 o -1 3 0 2641.67 2602.92 5.43 o 0 3 0 494.15 456.24 2.19 o 1 3 0 0.57 7.76 0.32 o 2 3 0 146.94 133.20 4.81 o 3 3 0 46.33 55.22 2.27 o 4 3 0 183.60 175.98 4.45 o -4 4 0 5.38 11.76 2.61 o -3 4 0 36.91 36.46 1.09 o -2 4 0 126.26 120.54 1.45 o -1 4 0 28.30 38.37 0.95 o 0 4 0 781.71 794.98 3.27 o 1 4 0 168.68 163.43 1.29 o 2 4 0 97.63 96.15 1.29 o 3 4 0 0.60 2.88 1.52 o 4 4 0 0.03 4.33 2.60 o -4 5 0 2.36 3.17 2.70 o -3 5 0 162.47 156.55 4.57 o -2 5 0 387.70 361.60 5.07 o -1 5 0 37.41 39.04 1.93 o 0 5 0 93.32 97.36 0.99 o 1 5 0 127.57 115.23 1.13 o 2 5 0 15.99 17.14 0.69 o 3 5 0 14.70 14.00 0.91 o 4 5 0 2.13 3.76 3.14 o -3 6 0 31.04 30.92 2.25 o -2 6 0 17.92 29.00 1.73 o -1 6 0 27.14 32.69 1.37 o 0 6 0 1.18 2.58 0.47 o 1 6 0 2.30 2.49 0.49 o 2 6 0 10.51 9.16 0.75 o 3 6 0 0.46 1.45 0.87 o 4 6 0 6.38 4.64 2.07 o -3 7 0 0.52 2.88 1.50 o -2 7 0 18.00 12.96 1.34 o -1 7 0 19.70 19.92 1.85 o 0 7 0 9.00 12.16 0.59 o 1 7 0 10.63 8.36 0.53 o 2 7 0 2.82 4.75 0.87 o 3 7 0 54.82 52.54 1.34 o 4 7 0 1.74 2.18 3.23 o -3 8 0 58.65 68.02 2.26 o -2 8 0 36.36 24.12 2.58 o -1 8 0 216.96 208.17 5.14 o 0 8 0 123.17 123.05 1.43 o 1 8 0 42.83 42.51 0.95 o 2 8 0 25.45 28.85 0.87 o 3 8 0 2.84 2.34 1.03 o 4 8 0 3.02 3.68 2.16 o -2 9 0 33.17 34.14 2.90 o -1 9 0 12.39 7.28 2.45 o 0 9 0 6.39 6.97 1.05 o 1 9 0 0.00 1.74 0.77 o 2 9 0 61.37 63.14 1.50 o 3 9 0 27.62 26.84 1.54 o -2 10 0 3.38 12.64 3.11 o -1 10 0 7.90 6.88 2.37 o 0 10 0 8.17 5.58 1.23 o 1 10 0 9.55 8.04 1.07 o 2 10 0 13.34 11.06 1.16 o 3 10 0 45.15 45.66 1.64 o -1 11 0 102.83 89.21 3.67 o 0 11 0 11.38 12.56 1.55 o 1 11 0 8.06 5.46 1.35 o 2 11 0 374.01 396.26 3.43 o 0 12 0 11.93 11.01 1.77 o 1 12 0 3.09 2.89 1.52 o -1 -12 1 0.07 -0.73 1.68 o 0 -12 1 73.07 74.43 2.00 o -2 -11 1 235.36 238.10 2.68 o -1 -11 1 22.56 31.13 1.53 o 0 -11 1 7.99 6.35 1.37 o 1 -11 1 0.01 0.71 2.17 o -3 -10 1 5.96 5.85 1.55 o -2 -10 1 4.87 5.78 1.16 o -1 -10 1 351.94 350.69 4.35 o 0 -10 1 5.95 5.81 1.13 o 1 -10 1 7.32 7.52 1.74 o 2 -10 1 34.07 28.87 3.20 o -3 -9 1 7.62 8.12 1.34 o -2 -9 1 128.36 128.74 2.09 o -1 -9 1 91.44 101.70 1.51 o 0 -9 1 3.37 5.20 1.09 o 1 -9 1 2.57 3.08 1.34 o 2 -9 1 66.93 69.40 3.17 o -3 -8 1 68.61 58.95 1.65 o -2 -8 1 5.18 6.98 0.91 o -1 -8 1 54.77 56.96 1.30 o 0 -8 1 3.03 4.32 0.86 o 1 -8 1 70.61 69.53 2.74 o 2 -8 1 28.65 20.31 1.49 o 3 -8 1 42.66 39.28 2.28 o -4 -7 1 0.03 3.42 2.36 o -3 -7 1 86.23 85.78 2.95 o -2 -7 1 505.17 504.71 4.45 o -1 -7 1 19.10 18.00 0.60 o 0 -7 1 124.11 117.65 1.65 o 1 -7 1 173.43 166.54 5.28 o 2 -7 1 1.81 1.94 1.68 o 3 -7 1 24.67 20.92 2.11 o -4 -6 1 2.16 0.49 3.42 o -3 -6 1 99.57 89.83 1.72 o -2 -6 1 2.04 6.05 0.76 o -1 -6 1 62.76 63.61 0.93 o 0 -6 1 9.23 10.61 0.76 o 1 -6 1 4.24 6.15 0.91 o 2 -6 1 27.29 28.22 1.73 o 3 -6 1 11.61 11.97 1.64 o -4 -5 1 17.81 15.72 3.08 o -3 -5 1 25.79 30.46 1.81 o -2 -5 1 282.72 297.16 5.70 o -1 -5 1 62.96 59.28 0.88 o 0 -5 1 329.85 322.99 2.45 o 1 -5 1 552.94 571.73 3.81 o 2 -5 1 0.91 12.27 1.95 o 3 -5 1 65.70 61.68 1.79 o 4 -5 1 21.18 27.69 3.40 o -4 -4 1 4.33 2.92 2.45 o -3 -4 1 0.00 2.08 0.85 o -2 -4 1 46.57 49.70 1.23 o -1 -4 1 198.46 188.88 1.32 o 0 -4 1 1628.72 1656.10 4.42 o 1 -4 1 94.65 100.70 2.88 o 2 -4 1 256.49 276.89 5.87 o 3 -4 1 30.70 30.32 1.01 o 4 -4 1 1.54 4.56 2.58 o -4 -3 1 2.19 2.53 2.46 o -3 -3 1 155.62 148.62 3.51 o -2 -3 1 1.11 1.14 0.47 o -1 -3 1 30.96 41.27 0.66 o 0 -3 1 170.96 155.84 1.13 o 1 -3 1 2509.27 2488.63 13.71 o 2 -3 1 19.36 24.86 0.76 o 3 -3 1 0.18 10.70 0.93 o 4 -3 1 29.17 33.33 1.88 o -4 -2 1 28.95 25.84 2.43 o -3 -2 1 19.37 24.46 1.74 o -2 -2 1 100.24 95.22 1.44 o -1 -2 1 64.80 88.77 0.86 o 0 -2 1 26.15 24.57 0.44 o 1 -2 1 112.72 136.55 1.92 o 2 -2 1 98.16 108.73 0.92 o 3 -2 1 0.02 9.26 0.84 o 4 -2 1 118.43 103.44 2.33 o -4 -1 1 0.55 3.56 1.92 o -3 -1 1 116.06 135.96 3.28 o -2 -1 1 40.37 50.33 1.69 o -1 -1 1 2350.36 2170.23 12.97 o 1 -1 1 19.03 21.10 0.40 o 2 -1 1 253.44 263.87 3.10 o 3 -1 1 0.01 4.63 0.63 o 4 -1 1 21.21 21.60 1.59 o -4 0 1 8.61 6.51 2.15 o -3 0 1 20.44 17.93 0.85 o -2 0 1 80.97 105.75 4.51 o -1 0 1 433.73 393.23 8.74 o 1 0 1 132.20 146.11 0.92 o 2 0 1 65.04 71.53 0.96 o 3 0 1 13.94 15.89 0.62 o 4 0 1 13.15 20.95 1.70 o -4 1 1 239.86 250.97 7.20 o -3 1 1 177.45 174.61 1.98 o -2 1 1 671.45 678.92 5.34 o -1 1 1 366.08 328.99 5.30 o 1 1 1 968.31 920.72 5.97 o 2 1 1 62.49 70.33 1.89 o 3 1 1 33.50 28.24 0.99 o 4 1 1 8.89 12.48 1.69 o -4 2 1 10.12 18.99 1.95 o -3 2 1 47.15 61.18 2.27 o -2 2 1 37.43 41.56 0.85 o -1 2 1 147.43 161.26 2.91 o 0 2 1 594.00 539.53 1.52 o 1 2 1 1458.65 1382.41 6.29 o 2 2 1 29.85 35.75 0.65 o 3 2 1 38.19 47.75 2.07 o 4 2 1 47.13 53.66 1.79 o -4 3 1 254.89 247.05 3.54 o -3 3 1 11.70 24.16 0.96 o -2 3 1 0.51 0.14 0.22 o -1 3 1 4.96 34.26 1.21 o 0 3 1 302.70 280.73 1.97 o 1 3 1 153.62 149.99 2.41 o 2 3 1 64.01 52.93 1.12 o 3 3 1 3.67 11.74 1.71 o 4 3 1 2.49 1.13 2.19 o -4 4 1 40.31 35.36 2.88 o -3 4 1 571.29 545.02 3.68 o -2 4 1 2.04 1.89 0.62 o -1 4 1 610.55 660.77 3.37 o 0 4 1 2792.14 2826.93 6.94 o 1 4 1 7.37 10.37 0.35 o 2 4 1 15.95 20.76 0.83 o 3 4 1 7.67 17.85 0.90 o 4 4 1 1.91 4.82 1.77 o -4 5 1 9.80 8.95 2.40 o -3 5 1 0.91 3.40 1.42 o -2 5 1 137.53 131.61 2.22 o -1 5 1 320.88 334.94 3.14 o 0 5 1 250.51 254.40 1.64 o 1 5 1 649.92 616.77 3.46 o 2 5 1 9.68 18.26 0.69 o 3 5 1 9.36 13.45 1.41 o 4 5 1 80.74 74.52 2.17 o -3 6 1 44.49 44.68 1.70 o -2 6 1 118.03 128.18 3.12 o -1 6 1 1.54 2.09 0.79 o 0 6 1 716.30 751.55 4.68 o 1 6 1 4.71 4.65 0.47 o 2 6 1 0.74 6.41 0.66 o 3 6 1 90.96 90.87 1.41 o 4 6 1 11.59 12.13 2.20 o -3 7 1 0.06 1.03 1.35 o -2 7 1 0.31 5.15 1.95 o -1 7 1 0.40 1.25 0.81 o 0 7 1 40.83 41.40 0.82 o 1 7 1 100.11 91.86 1.46 o 2 7 1 4.55 3.70 0.76 o 3 7 1 1.62 2.99 0.86 o 4 7 1 30.86 30.72 3.96 o -3 8 1 26.12 26.14 2.33 o -2 8 1 20.23 21.57 2.27 o -1 8 1 6.99 7.68 1.23 o 0 8 1 21.85 19.92 0.67 o 1 8 1 2.92 2.67 0.72 o 2 8 1 1.00 1.52 0.69 o 3 8 1 30.44 30.68 1.20 o 4 8 1 1.91 1.04 2.26 o -2 9 1 104.43 103.39 3.64 o -1 9 1 3.62 1.26 1.12 o 0 9 1 2.50 2.28 0.95 o 1 9 1 12.61 9.96 0.91 o 2 9 1 44.53 41.68 1.28 o 3 9 1 82.21 84.61 1.85 o -2 10 1 17.27 25.27 3.31 o -1 10 1 127.91 129.09 2.74 o 0 10 1 0.06 0.01 0.14 o 1 10 1 15.67 12.99 1.11 o 2 10 1 2.39 4.23 1.31 o 3 10 1 6.60 5.31 1.52 o -1 11 1 6.76 8.71 2.06 o 0 11 1 0.69 0.38 1.45 o 1 11 1 24.82 24.51 2.01 o 2 11 1 3.76 5.53 1.56 o 0 12 1 0.02 -0.21 0.71 o 1 12 1 0.48 0.68 1.37 o -1 -12 2 9.35 6.39 1.69 o 0 -12 2 0.07 1.74 2.16 o -2 -11 2 87.34 89.62 1.73 o -1 -11 2 126.80 127.43 2.69 o 0 -11 2 12.36 8.97 1.34 o 1 -11 2 14.73 14.31 2.16 o -3 -10 2 24.99 25.05 2.28 o -2 -10 2 126.91 131.01 2.24 o -1 -10 2 364.04 362.72 3.59 o 0 -10 2 1.93 1.36 0.98 o 1 -10 2 4.69 3.45 1.66 o 2 -10 2 7.59 7.23 2.98 o -3 -9 2 0.12 1.54 1.38 o -2 -9 2 47.41 46.27 1.34 o -1 -9 2 248.58 258.07 2.84 o 0 -9 2 17.82 16.56 1.10 o 1 -9 2 0.27 2.91 1.12 o 2 -9 2 71.74 65.28 3.14 o -3 -8 2 0.06 0.27 1.06 o -2 -8 2 0.60 0.56 0.54 o -1 -8 2 4.15 4.70 0.91 o 0 -8 2 84.54 78.09 1.52 o 1 -8 2 0.31 3.06 1.29 o 2 -8 2 0.09 -0.25 0.66 o 3 -8 2 58.03 53.50 2.06 o -4 -7 2 4.77 2.60 2.89 o -3 -7 2 0.42 0.01 0.79 o -2 -7 2 6.57 10.99 0.96 o -1 -7 2 112.56 107.77 1.37 o 0 -7 2 1.84 1.72 0.63 o 1 -7 2 19.47 18.34 0.86 o 2 -7 2 130.03 104.62 3.30 o 3 -7 2 14.99 9.17 1.55 o -4 -6 2 4.77 5.66 2.74 o -3 -6 2 38.88 33.94 2.09 o -2 -6 2 16.60 27.06 0.87 o -1 -6 2 257.02 248.30 2.09 o 0 -6 2 39.83 36.03 0.68 o 1 -6 2 45.36 37.29 1.16 o 2 -6 2 0.11 2.36 1.47 o 3 -6 2 13.57 8.78 1.62 o -4 -5 2 30.83 28.98 3.34 o -3 -5 2 23.45 20.20 2.21 o -2 -5 2 156.60 153.64 2.73 o -1 -5 2 68.43 68.63 0.91 o 0 -5 2 52.27 46.50 0.67 o 1 -5 2 32.92 26.73 1.06 o 2 -5 2 8.50 15.08 1.52 o 3 -5 2 3.97 5.57 1.27 o 4 -5 2 0.10 1.57 2.38 o -4 -4 2 8.40 9.09 2.67 o -3 -4 2 0.00 1.14 1.41 o -2 -4 2 31.91 34.14 1.63 o -1 -4 2 133.49 125.91 1.24 o 0 -4 2 531.47 516.31 2.33 o 1 -4 2 400.93 410.74 9.78 o 2 -4 2 168.06 175.97 3.48 o 3 -4 2 13.23 14.73 1.03 o 4 -4 2 6.77 12.42 2.47 o -4 -3 2 0.60 1.03 1.61 o -3 -3 2 6.28 6.96 1.79 o -2 -3 2 120.80 114.94 2.73 o -1 -3 2 0.05 4.34 0.37 o 0 -3 2 240.49 242.75 2.33 o 1 -3 2 176.51 171.54 1.41 o 2 -3 2 0.44 4.63 0.38 o 3 -3 2 8.36 12.13 0.84 o 4 -3 2 54.73 58.13 3.75 o -4 -2 2 0.19 -0.12 6.78 o -3 -2 2 50.56 70.11 2.54 o -2 -2 2 18.55 15.97 0.49 o -1 -2 2 974.94 971.06 2.97 o 0 -2 2 176.53 161.09 1.79 o 1 -2 2 338.08 325.43 2.55 o 2 -2 2 711.76 703.18 5.29 o 3 -2 2 10.93 15.48 0.75 o 4 -2 2 2.31 2.63 1.75 o -4 -1 2 6.32 5.97 2.53 o -3 -1 2 179.22 187.61 3.91 o -2 -1 2 251.47 264.14 4.08 o -1 -1 2 392.27 387.62 4.07 o 1 -1 2 596.60 590.39 2.18 o 2 -1 2 81.90 81.09 0.67 o 3 -1 2 4.94 9.44 0.63 o 4 -1 2 58.98 53.96 1.77 o -4 0 2 4.50 8.98 2.29 o -3 0 2 139.38 139.54 4.42 o -2 0 2 69.44 81.49 2.14 o -1 0 2 119.63 110.28 1.87 o 1 0 2 1523.63 1436.47 3.63 o 2 0 2 0.33 6.36 0.34 o 3 0 2 0.21 4.65 0.68 o 4 0 2 0.51 5.85 1.59 o -4 1 2 0.22 2.95 1.64 o -3 1 2 2.04 2.12 0.80 o -2 1 2 1070.33 1108.53 4.69 o -1 1 2 478.32 474.42 3.02 o 1 1 2 9165.76 9276.56 31.10 o 2 1 2 9.64 17.45 0.66 o 3 1 2 17.85 17.32 0.73 o 4 1 2 1.39 10.36 1.77 o -4 2 2 172.23 166.99 3.98 o -3 2 2 0.01 2.37 0.84 o -2 2 2 59.92 66.59 1.51 o -1 2 2 0.53 1.16 0.23 o 0 2 2 105.26 89.09 0.79 o 1 2 2 8813.36 9147.54 16.16 o 2 2 2 1772.62 1746.27 4.59 o 3 2 2 46.27 42.19 1.33 o 4 2 2 99.15 96.02 2.50 o -4 3 2 5.33 8.49 1.95 o -3 3 2 526.75 524.31 7.20 o -2 3 2 3.79 5.19 0.52 o -1 3 2 8.98 24.03 0.46 o 0 3 2 89.52 85.24 1.12 o 1 3 2 1146.18 1107.01 3.37 o 2 3 2 531.91 506.70 2.71 o 3 3 2 26.01 38.80 1.33 o 4 3 2 7.09 7.04 1.69 o -4 4 2 22.53 21.15 3.40 o -3 4 2 38.03 62.36 2.04 o -2 4 2 62.05 59.85 1.08 o -1 4 2 0.73 12.33 0.34 o 0 4 2 259.45 249.82 1.49 o 1 4 2 430.08 415.10 2.23 o 2 4 2 623.41 617.35 3.21 o 3 4 2 77.25 77.96 1.88 o 4 4 2 15.38 10.65 1.93 o -3 5 2 0.13 11.56 1.48 o -2 5 2 14.31 18.73 0.85 o -1 5 2 300.10 279.61 2.22 o 0 5 2 484.39 477.74 2.26 o 1 5 2 91.87 81.18 0.88 o 2 5 2 13.08 15.40 0.66 o 3 5 2 94.56 94.76 1.59 o 4 5 2 5.31 6.78 1.88 o -3 6 2 1.22 0.61 0.78 o -2 6 2 163.64 168.07 2.69 o -1 6 2 195.14 180.53 2.05 o 0 6 2 6.44 4.65 0.51 o 1 6 2 294.50 290.14 3.13 o 2 6 2 51.64 53.29 1.82 o 3 6 2 20.57 21.04 1.09 o 4 6 2 30.80 31.52 2.33 o -3 7 2 4.70 5.71 1.61 o -2 7 2 0.58 5.99 1.39 o -1 7 2 43.78 42.42 1.52 o 0 7 2 35.97 41.26 1.04 o 1 7 2 78.83 75.31 1.16 o 2 7 2 21.71 22.08 0.79 o 3 7 2 3.57 4.42 0.92 o 4 7 2 7.66 6.43 2.35 o -3 8 2 72.73 82.94 2.43 o -2 8 2 3.61 3.95 1.37 o -1 8 2 0.01 8.86 1.27 o 0 8 2 2.47 5.17 0.71 o 1 8 2 1.05 1.34 0.80 o 2 8 2 7.10 7.83 0.92 o 3 8 2 24.97 22.79 1.18 o 4 8 2 25.89 18.69 2.43 o -2 9 2 71.24 80.14 3.25 o -1 9 2 9.54 6.93 1.41 o 0 9 2 0.40 1.08 0.98 o 1 9 2 1.62 2.68 0.84 o 2 9 2 27.58 28.50 1.20 o 3 9 2 51.19 54.23 1.54 o -2 10 2 0.19 1.53 2.82 o -1 10 2 3.73 1.43 1.61 o 0 10 2 186.74 170.37 2.50 o 1 10 2 9.41 9.24 0.90 o 2 10 2 3.60 3.67 1.30 o 3 10 2 13.10 14.16 1.81 o -1 11 2 21.05 19.40 1.97 o 0 11 2 2.31 2.21 1.40 o 1 11 2 4.77 4.33 1.43 o 2 11 2 6.37 6.78 1.65 o 0 12 2 55.39 50.51 2.22 o 1 12 2 5.79 7.49 1.58 o -2 -11 3 73.53 76.18 3.83 o -1 -11 3 27.91 26.97 1.55 o 0 -11 3 0.13 0.34 2.39 o 1 -11 3 44.92 46.67 2.42 o -2 -10 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