#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/21/42/2214284.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_2214284_Fobs loop_ _publ_author_name 'Kolev, Tsonko' 'Yancheva, Denitsa' 'Shivachev, Boris' 'Petrova, Rosica' _publ_section_title ; The pyridinium-betaine of squaric acid ; _journal_coeditor_code IS2179 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3259 _journal_volume 63 _journal_year 2007 _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.0654 _cell_length_b 18.8003 _cell_length_c 8.1609 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.7591 _[local]_cod_data_source_file is2179Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a063 in P c n b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.48 _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+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, 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 62.78 71.79 4.32 o 4 0 0 96.09 97.42 7.32 o 6 0 0 574.72 571.42 22.99 o 1 1 0 6060.84 5294.12 17.20 o 3 1 0 264.92 249.02 6.79 o 5 1 0 476.25 464.77 23.07 o 0 2 0 3667.93 3167.37 22.83 o 2 2 0 352.54 351.63 6.81 o 4 2 0 29.97 32.34 2.69 o 6 2 0 59.40 63.38 5.20 o 1 3 0 1088.32 1028.97 13.02 o 3 3 0 24.93 32.98 2.25 o 5 3 0 24.64 9.70 9.78 o 0 4 0 4375.07 3965.81 15.16 o 2 4 0 1742.48 1769.19 15.16 o 4 4 0 111.49 125.69 7.22 o 6 4 0 23.27 -4.30 19.59 o 1 5 0 1765.81 1740.70 12.72 o 3 5 0 569.74 609.88 11.14 o 5 5 0 0.07 -0.90 2.49 o 0 6 0 2630.03 2500.63 45.20 o 2 6 0 1258.34 1196.53 13.43 o 4 6 0 387.52 374.15 10.70 o 6 6 0 29.59 26.49 3.91 o 1 7 0 26.93 34.15 2.19 o 3 7 0 73.72 66.44 4.40 o 5 7 0 8.04 14.64 2.72 o 0 8 0 5218.59 4891.08 24.20 o 2 8 0 0.11 0.48 1.94 o 4 8 0 4.21 3.15 3.07 o 6 8 0 56.26 36.09 43.81 o 1 9 0 85.61 87.60 3.84 o 3 9 0 0.55 2.39 1.60 o 5 9 0 51.99 47.03 3.97 o 0 10 0 3.09 5.22 1.12 o 2 10 0 0.04 -0.16 1.98 o 4 10 0 59.40 59.54 5.46 o 6 10 0 1.00 2.10 2.63 o 1 11 0 215.15 222.32 14.70 o 3 11 0 90.71 88.26 7.57 o 5 11 0 8.17 7.22 2.50 o 0 12 0 450.21 415.91 8.99 o 2 12 0 1359.29 1369.88 23.06 o 4 12 0 337.75 340.14 38.26 o 1 13 0 181.50 178.54 6.66 o 3 13 0 525.62 492.24 17.51 o 5 13 0 5.99 4.10 4.00 o 0 14 0 554.55 516.03 19.17 o 2 14 0 267.20 277.16 9.06 o 4 14 0 36.16 22.59 34.83 o 1 15 0 7.62 6.61 2.21 o 3 15 0 0.33 2.81 2.32 o 5 15 0 0.83 -1.10 4.13 o 0 16 0 191.38 179.60 15.65 o 2 16 0 12.74 12.28 3.20 o 4 16 0 0.43 19.64 15.10 o 1 17 0 165.65 119.67 9.53 o 3 17 0 0.07 0.00 3.98 o 0 18 0 723.03 654.90 14.71 o 2 18 0 0.10 -4.05 4.05 o 4 18 0 2.46 -8.55 14.17 o 1 19 0 4.12 1.97 2.19 o 3 19 0 0.33 -0.48 3.54 o 0 20 0 2.18 -0.96 4.61 o 2 20 0 22.73 -1.52 100.23 o 1 21 0 15.17 18.44 3.01 o 3 21 0 11.53 17.20 4.33 o 0 22 0 2.55 18.37 10.67 o 2 22 0 2.58 3.02 3.83 o 1 23 0 0.00 4.75 3.02 o 0 24 0 30.42 51.76 4.64 o 1 1 1 22.19 24.45 1.13 o 2 1 1 363.86 373.53 4.81 o 3 1 1 308.36 297.22 10.19 o 4 1 1 50.60 52.51 4.47 o 5 1 1 15.10 14.16 1.82 o 6 1 1 2.54 1.75 2.61 o 0 2 1 1.35 0.12 0.74 o 1 2 1 86.37 96.32 2.88 o 2 2 1 608.62 651.04 18.81 o 3 2 1 93.13 107.05 3.33 o 4 2 1 40.25 44.99 2.29 o 5 2 1 37.96 39.17 2.49 o 6 2 1 0.57 -12.18 25.52 o 1 3 1 203.30 216.01 3.64 o 2 3 1 786.01 786.39 9.22 o 3 3 1 62.21 68.07 2.78 o 4 3 1 101.02 96.72 5.10 o 5 3 1 17.07 17.20 1.95 o 6 3 1 0.84 0.48 2.55 o 0 4 1 364.48 391.91 3.72 o 1 4 1 1455.91 1424.84 11.95 o 2 4 1 324.00 310.81 4.70 o 3 4 1 37.71 39.81 5.55 o 4 4 1 140.66 150.06 7.09 o 5 4 1 53.99 50.45 3.52 o 6 4 1 6.47 6.29 6.06 o 1 5 1 81.39 77.89 2.18 o 2 5 1 47.21 43.96 2.83 o 3 5 1 144.32 142.65 4.02 o 4 5 1 0.21 2.86 3.43 o 5 5 1 0.01 -1.24 2.28 o 6 5 1 1.24 -2.65 2.65 o 0 6 1 0.81 7.81 1.08 o 1 6 1 14.57 17.90 2.10 o 2 6 1 72.85 75.37 4.14 o 3 6 1 0.89 -8.79 19.91 o 4 6 1 12.82 29.02 6.25 o 5 6 1 0.69 -2.08 2.08 o 6 6 1 2.63 -0.07 5.49 o 1 7 1 21.02 19.97 1.66 o 2 7 1 48.74 45.13 2.09 o 3 7 1 6.82 17.83 8.55 o 4 7 1 4.00 4.88 1.42 o 5 7 1 6.14 8.42 1.54 o 6 7 1 0.05 -0.01 2.51 o 0 8 1 1463.27 1464.45 13.45 o 1 8 1 794.12 827.54 17.99 o 2 8 1 48.84 61.89 2.93 o 3 8 1 3.00 2.09 2.38 o 4 8 1 35.08 40.41 3.11 o 5 8 1 34.79 35.01 2.56 o 6 8 1 7.51 12.24 2.07 o 1 9 1 32.21 36.82 1.74 o 2 9 1 143.79 142.29 3.80 o 3 9 1 29.46 41.41 8.47 o 4 9 1 8.63 10.71 2.89 o 5 9 1 6.86 6.16 3.20 o 6 9 1 0.26 3.61 1.95 o 0 10 1 98.38 121.16 3.30 o 1 10 1 166.74 155.26 3.83 o 2 10 1 101.35 121.20 10.20 o 3 10 1 17.99 16.63 1.62 o 4 10 1 116.33 110.25 4.57 o 5 10 1 18.52 24.01 5.87 o 6 10 1 2.98 0.82 2.84 o 1 11 1 301.72 298.42 5.44 o 2 11 1 117.22 109.33 3.78 o 3 11 1 9.65 46.34 26.62 o 4 11 1 36.47 35.79 2.28 o 5 11 1 36.24 30.78 2.68 o 0 12 1 61.98 70.39 3.17 o 1 12 1 13.19 16.51 1.24 o 2 12 1 81.59 82.52 4.00 o 3 12 1 9.23 12.52 3.36 o 4 12 1 0.12 0.93 1.48 o 5 12 1 0.13 1.63 1.63 o 1 13 1 57.53 54.89 2.54 o 2 13 1 2.05 -1.13 4.58 o 3 13 1 16.82 18.19 1.92 o 4 13 1 0.22 0.45 2.38 o 5 13 1 0.00 -3.32 3.71 o 0 14 1 8.17 4.19 1.30 o 1 14 1 24.17 27.33 5.79 o 2 14 1 18.09 16.13 1.68 o 3 14 1 5.90 5.18 1.64 o 4 14 1 0.07 -0.51 2.10 o 5 14 1 3.66 9.70 2.72 o 1 15 1 89.99 83.90 3.65 o 2 15 1 75.47 96.08 14.67 o 3 15 1 213.59 214.26 8.99 o 4 15 1 24.61 22.82 2.29 o 5 15 1 0.72 3.28 2.84 o 0 16 1 229.28 235.16 6.06 o 1 16 1 17.05 20.00 1.92 o 2 16 1 177.89 153.24 14.74 o 3 16 1 8.42 6.96 2.20 o 4 16 1 2.85 3.25 2.75 o 5 16 1 8.71 11.90 2.52 o 1 17 1 9.95 3.80 5.38 o 2 17 1 7.16 10.96 1.80 o 3 17 1 4.48 8.71 1.96 o 4 17 1 1.20 3.87 2.29 o 0 18 1 0.42 0.23 1.88 o 1 18 1 7.10 6.05 2.89 o 2 18 1 19.72 19.07 4.14 o 3 18 1 0.05 1.03 1.86 o 4 18 1 2.70 2.39 2.24 o 1 19 1 2.90 2.63 3.30 o 2 19 1 1.35 -1.04 2.00 o 3 19 1 4.26 6.51 3.26 o 4 19 1 0.77 1.97 2.67 o 0 20 1 0.53 2.60 1.84 o 1 20 1 6.25 12.59 2.45 o 2 20 1 4.80 8.22 2.08 o 3 20 1 0.68 4.10 4.29 o 1 21 1 1.45 -1.32 3.20 o 2 21 1 0.48 -1.98 1.98 o 3 21 1 6.07 5.36 3.94 o 0 22 1 24.64 26.89 2.65 o 1 22 1 9.21 3.70 6.69 o 2 22 1 0.09 -2.99 6.70 o 3 22 1 0.17 3.21 2.38 o 1 23 1 9.12 8.73 2.21 o 2 23 1 2.01 2.83 4.01 o 0 24 1 0.02 2.61 2.06 o 1 24 1 0.35 -0.14 3.21 o 0 0 2 14758.02 13163.73 66.96 o 1 0 2 12098.38 11201.13 229.94 o 2 0 2 2657.61 2789.82 32.94 o 3 0 2 20.65 22.84 1.97 o 4 0 2 681.41 674.00 13.62 o 5 0 2 226.40 226.80 16.64 o 6 0 2 129.69 122.95 8.08 o 1 1 2 7083.31 7004.28 38.95 o 2 1 2 70.53 74.33 2.89 o 3 1 2 1.70 1.22 1.31 o 4 1 2 153.28 138.25 6.40 o 5 1 2 288.63 270.97 7.51 o 6 1 2 25.36 26.75 2.47 o 0 2 2 49.02 69.15 1.85 o 1 2 2 1069.76 1100.74 15.42 o 2 2 2 0.00 0.48 0.90 o 3 2 2 6.71 4.39 0.98 o 4 2 2 17.35 14.97 1.64 o 5 2 2 32.78 38.57 4.88 o 6 2 2 7.63 2.71 2.29 o 1 3 2 388.24 376.58 7.01 o 2 3 2 84.81 98.35 4.57 o 3 3 2 0.49 3.08 3.09 o 4 3 2 40.69 40.63 3.59 o 5 3 2 5.01 5.13 2.49 o 6 3 2 2.98 3.24 2.20 o 0 4 2 31.96 32.09 5.84 o 1 4 2 2094.86 2114.18 16.77 o 2 4 2 277.83 300.93 6.47 o 3 4 2 6.86 13.78 4.63 o 4 4 2 9.51 26.24 6.26 o 5 4 2 41.16 43.26 11.71 o 6 4 2 0.18 42.04 35.02 o 1 5 2 309.98 327.47 4.48 o 2 5 2 26.49 31.75 1.48 o 3 5 2 1104.58 1133.37 25.00 o 4 5 2 47.52 44.91 2.49 o 5 5 2 1.74 -2.95 6.76 o 6 5 2 10.29 8.41 2.54 o 0 6 2 799.73 786.68 8.27 o 1 6 2 1477.22 1467.01 9.78 o 2 6 2 132.88 146.44 4.63 o 3 6 2 20.25 19.13 1.61 o 4 6 2 17.21 19.28 1.77 o 5 6 2 93.36 86.29 4.12 o 6 6 2 5.17 7.97 2.41 o 1 7 2 609.36 599.03 6.50 o 2 7 2 28.89 28.63 6.15 o 3 7 2 105.39 105.11 3.75 o 4 7 2 4.96 7.96 1.96 o 5 7 2 8.71 8.65 1.95 o 6 7 2 1.66 2.00 1.87 o 0 8 2 265.10 277.43 4.53 o 1 8 2 671.88 678.98 11.36 o 2 8 2 155.26 163.16 7.17 o 3 8 2 2.05 2.54 3.13 o 4 8 2 38.26 33.09 2.07 o 5 8 2 38.21 40.37 5.10 o 6 8 2 5.93 8.82 5.53 o 1 9 2 113.05 132.69 3.45 o 2 9 2 20.02 15.33 1.29 o 3 9 2 0.29 0.33 1.45 o 4 9 2 19.16 17.49 1.81 o 5 9 2 24.40 25.44 1.99 o 6 9 2 3.76 6.28 3.27 o 0 10 2 64.03 69.70 2.70 o 1 10 2 0.01 -0.38 1.32 o 2 10 2 0.31 2.22 1.15 o 3 10 2 12.86 14.39 1.63 o 4 10 2 12.29 -6.96 41.21 o 5 10 2 7.03 10.51 2.08 o 1 11 2 17.81 27.95 4.85 o 2 11 2 0.16 1.03 1.28 o 3 11 2 287.77 269.03 6.42 o 4 11 2 4.90 7.05 1.63 o 5 11 2 6.29 6.92 2.17 o 0 12 2 390.87 389.74 11.17 o 1 12 2 812.69 809.20 13.36 o 2 12 2 399.95 392.91 7.21 o 3 12 2 0.69 -0.47 1.64 o 4 12 2 71.60 73.19 4.82 o 5 12 2 65.88 61.36 14.41 o 1 13 2 50.63 53.03 2.50 o 2 13 2 77.70 75.29 3.50 o 3 13 2 534.41 495.27 13.60 o 4 13 2 93.79 115.56 11.06 o 5 13 2 0.80 -0.89 3.01 o 0 14 2 0.13 -0.40 1.38 o 1 14 2 296.87 302.25 6.50 o 2 14 2 47.30 43.20 2.44 o 3 14 2 6.80 6.55 2.03 o 4 14 2 3.31 1.72 1.93 o 5 14 2 16.21 18.57 2.83 o 1 15 2 13.40 12.57 1.68 o 2 15 2 0.03 1.23 1.66 o 3 15 2 0.64 -0.01 1.82 o 4 15 2 2.29 3.33 2.16 o 5 15 2 0.01 12.42 9.28 o 0 16 2 30.35 22.78 2.80 o 1 16 2 60.72 57.50 6.52 o 2 16 2 0.01 2.32 1.82 o 3 16 2 0.50 0.89 1.68 o 4 16 2 0.91 -1.86 2.64 o 1 17 2 159.71 139.40 5.09 o 2 17 2 20.16 19.55 1.93 o 3 17 2 0.02 -1.27 1.99 o 4 17 2 28.28 37.76 4.14 o 0 18 2 112.16 102.47 6.57 o 1 18 2 124.18 114.98 5.90 o 2 18 2 34.06 29.43 4.84 o 3 18 2 0.67 1.40 2.87 o 4 18 2 22.13 26.08 2.68 o 1 19 2 22.39 17.29 2.02 o 2 19 2 1.10 3.56 1.61 o 3 19 2 3.74 15.68 6.38 o 4 19 2 2.83 -2.25 3.04 o 0 20 2 18.78 17.37 2.40 o 1 20 2 11.11 14.02 2.94 o 2 20 2 6.75 3.99 2.23 o 3 20 2 0.93 2.71 1.96 o 1 21 2 8.91 4.77 13.81 o 2 21 2 0.11 -2.31 2.31 o 3 21 2 14.25 18.25 3.30 o 0 22 2 0.92 2.16 1.74 o 1 22 2 0.06 3.83 2.91 o 2 22 2 3.46 4.25 3.61 o 1 23 2 0.99 -1.92 2.20 o 2 23 2 0.02 -0.21 6.05 o 0 24 2 1.54 7.45 5.38 o 1 24 2 7.89 -4.93 29.33 o 1 1 3 374.18 412.77 5.56 o 2 1 3 36.92 58.39 9.92 o 3 1 3 11.84 27.45 10.02 o 4 1 3 14.63 14.81 1.74 o 5 1 3 1.88 3.56 1.79 o 6 1 3 15.29 17.38 2.25 o 0 2 3 234.22 235.94 3.69 o 1 2 3 902.11 936.20 18.46 o 2 2 3 100.36 99.55 6.12 o 3 2 3 98.65 102.57 3.93 o 4 2 3 74.04 84.56 3.75 o 5 2 3 0.68 1.98 1.96 o 6 2 3 2.12 -1.19 2.49 o 1 3 3 263.80 293.19 4.48 o 2 3 3 41.72 39.12 1.96 o 3 3 3 300.41 291.00 9.39 o 4 3 3 0.59 0.50 1.52 o 5 3 3 0.50 1.66 1.83 o 6 3 3 13.77 16.68 2.26 o 0 4 3 1885.60 1887.70 13.64 o 1 4 3 11.16 13.02 1.27 o 2 4 3 3.85 5.08 1.83 o 3 4 3 29.17 35.62 1.93 o 4 4 3 17.48 15.23 3.88 o 5 4 3 4.56 5.00 2.83 o 6 4 3 8.13 6.18 7.70 o 1 5 3 0.28 -0.61 1.04 o 2 5 3 190.94 188.31 4.33 o 3 5 3 160.21 156.22 4.52 o 4 5 3 51.72 57.31 3.26 o 5 5 3 6.47 6.23 1.79 o 6 5 3 0.29 -3.26 3.26 o 0 6 3 30.23 36.19 1.61 o 1 6 3 10.96 13.97 1.16 o 2 6 3 23.17 33.25 1.62 o 3 6 3 7.79 4.87 2.42 o 4 6 3 8.29 -5.09 6.47 o 5 6 3 0.27 0.00 3.12 o 6 6 3 4.37 4.81 2.33 o 1 7 3 130.95 128.30 3.42 o 2 7 3 37.51 37.65 1.79 o 3 7 3 13.21 13.24 1.46 o 4 7 3 7.09 5.75 2.10 o 5 7 3 4.64 2.36 2.39 o 6 7 3 0.00 1.07 2.11 o 0 8 3 303.42 327.38 7.76 o 1 8 3 98.30 103.62 3.20 o 2 8 3 40.43 40.00 3.30 o 3 8 3 0.14 0.75 1.55 o 4 8 3 16.84 20.10 1.75 o 5 8 3 9.55 5.29 2.71 o 6 8 3 5.29 8.93 2.18 o 1 9 3 34.46 28.77 1.40 o 2 9 3 83.10 78.40 3.30 o 3 9 3 198.85 207.42 5.43 o 4 9 3 32.72 32.09 2.45 o 5 9 3 8.28 7.40 2.26 o 0 10 3 750.37 764.74 11.34 o 1 10 3 38.62 42.88 2.04 o 2 10 3 36.47 39.21 2.06 o 3 10 3 16.85 10.18 2.66 o 4 10 3 0.43 0.39 2.44 o 5 10 3 0.11 -1.08 2.10 o 1 11 3 6.46 12.25 1.53 o 2 11 3 5.47 21.02 7.36 o 3 11 3 84.60 70.83 3.34 o 4 11 3 23.64 19.38 4.19 o 5 11 3 1.86 6.45 2.19 o 0 12 3 0.04 -0.52 1.53 o 1 12 3 110.70 118.67 4.05 o 2 12 3 2.81 2.65 1.58 o 3 12 3 16.45 16.19 1.75 o 4 12 3 3.88 17.49 9.05 o 5 12 3 0.76 9.63 6.12 o 1 13 3 11.89 15.21 1.61 o 2 13 3 5.53 6.44 2.31 o 3 13 3 20.30 19.07 1.95 o 4 13 3 1.74 0.47 2.46 o 5 13 3 0.15 -0.28 4.66 o 0 14 3 26.58 27.54 2.19 o 1 14 3 16.91 28.01 7.91 o 2 14 3 19.15 15.67 2.18 o 3 14 3 11.55 9.27 1.77 o 4 14 3 19.22 26.89 2.38 o 5 14 3 0.06 -2.42 2.42 o 1 15 3 259.14 237.26 7.14 o 2 15 3 2.28 -1.09 2.53 o 3 15 3 3.85 2.24 1.94 o 4 15 3 7.77 9.42 2.52 o 0 16 3 24.17 18.46 2.11 o 1 16 3 22.87 13.61 8.39 o 2 16 3 103.28 115.50 6.56 o 3 16 3 11.67 12.08 2.06 o 4 16 3 52.52 67.17 3.59 o 1 17 3 26.51 30.47 2.88 o 2 17 3 5.52 6.72 2.64 o 3 17 3 0.32 -0.87 2.12 o 4 17 3 1.25 8.32 4.47 o 0 18 3 18.21 21.35 2.47 o 1 18 3 4.40 7.43 1.85 o 2 18 3 3.56 -0.15 2.44 o 3 18 3 0.03 0.90 2.33 o 4 18 3 0.02 -3.20 3.20 o 1 19 3 5.53 7.47 1.73 o 2 19 3 0.51 0.12 1.69 o 3 19 3 0.04 -2.63 2.63 o 0 20 3 12.47 13.17 2.17 o 1 20 3 0.85 5.39 1.66 o 2 20 3 0.77 1.76 3.01 o 3 20 3 1.21 0.91 2.09 o 1 21 3 0.00 1.79 1.93 o 2 21 3 9.20 17.63 3.57 o 3 21 3 6.22 10.37 3.23 o 0 22 3 0.83 -1.28 2.48 o 1 22 3 1.69 2.02 2.36 o 2 22 3 3.66 51.10 27.64 o 1 23 3 13.83 17.59 2.71 o 0 0 4 165.69 175.41 5.23 o 1 0 4 262.07 250.68 9.32 o 2 0 4 2762.30 2787.49 78.20 o 3 0 4 105.56 85.58 5.24 o 4 0 4 552.32 509.82 12.83 o 5 0 4 4.34 5.76 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