#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221322.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_2221322_Fobs loop_ _publ_author_name 'Cheng, Yu' 'Wu, Jiang' 'Zhu, Hong-Lin' 'Lin, Jian-li' _publ_section_title ; Butane-1,2,3,4-tetracarboxylic acid dihydrate ; _journal_coeditor_code CV2528 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o835 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.596 _cell_angle_gamma 90.000 _cell_length_a 7.4668 _cell_length_b 9.3385 _cell_length_c 8.8406 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.7722 _[local]_cod_data_source_file cv2528Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C8H10O8*2H2O in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 62.28 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 61.68 68.50 0.84 o 3 0 0 523.74 501.35 11.92 o 4 0 0 663.26 631.83 6.96 o 5 0 0 128.60 119.97 2.31 o 6 0 0 28.61 28.66 3.48 o 7 0 0 102.41 102.21 4.57 o 8 0 0 118.87 131.33 4.08 o 9 0 0 0.41 -0.77 1.32 o 1 1 0 312.97 279.83 1.47 o 2 1 0 2631.20 2612.79 18.06 o 3 1 0 146.30 130.27 1.41 o 4 1 0 338.99 325.51 2.90 o 5 1 0 7.59 7.93 0.66 o 6 1 0 83.23 83.31 1.98 o 7 1 0 1.33 1.30 0.69 o 8 1 0 38.88 37.31 6.41 o 9 1 0 0.01 12.28 7.78 o 0 2 0 197.24 187.13 1.74 o 1 2 0 3004.56 2832.65 44.72 o 2 2 0 209.17 212.46 1.74 o 3 2 0 674.22 711.71 4.56 o 4 2 0 34.08 39.17 4.09 o 5 2 0 79.13 80.97 1.54 o 6 2 0 86.24 87.92 2.09 o 7 2 0 82.42 85.72 2.79 o 8 2 0 30.57 23.87 7.29 o 1 3 0 11.45 7.93 0.38 o 2 3 0 198.45 181.61 1.31 o 3 3 0 12.92 15.92 1.98 o 4 3 0 104.49 103.97 1.47 o 5 3 0 63.66 64.72 1.76 o 6 3 0 51.74 51.68 1.65 o 7 3 0 87.27 90.15 2.86 o 8 3 0 6.32 5.60 1.84 o 0 4 0 111.96 123.13 3.84 o 1 4 0 1008.29 1029.04 8.52 o 2 4 0 1319.15 1379.94 14.67 o 3 4 0 211.32 200.34 1.88 o 4 4 0 0.00 0.26 0.34 o 5 4 0 75.78 74.65 1.69 o 6 4 0 76.68 73.95 1.78 o 7 4 0 0.01 0.69 0.76 o 8 4 0 3.88 3.34 1.34 o 1 5 0 173.11 182.31 2.39 o 2 5 0 147.99 149.93 1.67 o 3 5 0 22.91 25.55 1.13 o 4 5 0 0.71 1.22 0.97 o 5 5 0 25.81 24.59 1.12 o 6 5 0 54.41 48.88 1.62 o 7 5 0 4.42 4.03 1.24 o 8 5 0 1.79 3.49 1.44 o 0 6 0 116.42 125.85 2.84 o 1 6 0 120.35 120.64 2.02 o 2 6 0 18.90 14.46 0.80 o 3 6 0 43.30 50.26 1.08 o 4 6 0 56.22 54.61 1.91 o 5 6 0 4.97 4.14 1.22 o 6 6 0 0.58 0.83 0.91 o 7 6 0 15.94 19.46 2.61 o 1 7 0 28.93 34.36 1.67 o 2 7 0 30.47 33.49 1.33 o 3 7 0 21.31 18.25 1.03 o 4 7 0 160.80 158.12 2.91 o 5 7 0 20.89 19.52 1.58 o 6 7 0 0.01 0.09 1.22 o 7 7 0 12.89 16.16 3.86 o 0 8 0 5.44 7.17 1.66 o 1 8 0 8.90 6.38 0.82 o 2 8 0 3.99 7.01 1.05 o 3 8 0 8.34 4.63 0.91 o 4 8 0 22.79 18.01 3.33 o 5 8 0 0.01 -0.08 0.70 o 6 8 0 4.65 4.62 1.75 o 1 9 0 107.35 113.71 2.45 o 2 9 0 198.27 212.46 4.26 o 3 9 0 8.53 8.60 3.41 o 4 9 0 73.58 89.58 3.97 o 5 9 0 3.83 1.95 1.33 o 6 9 0 3.91 3.39 1.79 o 0 10 0 215.14 233.08 6.71 o 1 10 0 0.01 0.00 0.60 o 2 10 0 5.94 4.38 1.22 o 3 10 0 11.17 2.56 2.69 o 4 10 0 14.74 10.67 4.90 o 5 10 0 15.62 12.31 5.24 o 1 11 0 1.86 2.19 1.25 o 2 11 0 0.03 0.25 1.17 o 3 11 0 29.75 24.15 10.51 o 0 12 0 1.66 2.82 1.55 o 1 12 0 4.48 3.73 1.38 o -9 1 1 1.39 1.47 1.03 o -8 1 1 0.09 0.41 0.70 o -7 1 1 92.60 90.22 2.17 o -6 1 1 8.26 10.93 0.84 o -5 1 1 492.28 483.15 4.15 o -4 1 1 1.50 1.08 0.43 o -3 1 1 323.23 309.85 2.21 o -2 1 1 3543.00 3520.06 23.66 o -1 1 1 130.08 111.85 0.60 o 0 1 1 316.84 310.31 1.79 o 1 1 1 348.34 326.98 5.04 o 2 1 1 2438.34 2289.43 16.13 o 3 1 1 339.77 312.59 2.56 o 4 1 1 75.81 77.76 1.49 o 5 1 1 12.31 12.75 1.04 o 6 1 1 21.05 20.13 1.45 o 7 1 1 82.55 90.17 2.76 o 8 1 1 0.43 2.81 1.38 o -9 2 1 10.24 7.06 3.63 o -8 2 1 12.56 9.46 1.17 o -7 2 1 0.30 -0.01 0.39 o -6 2 1 32.38 34.69 1.49 o -5 2 1 22.58 23.25 0.94 o -4 2 1 7.99 6.59 0.52 o -3 2 1 279.34 277.24 2.75 o -2 2 1 5.27 3.89 0.30 o -1 2 1 3879.25 3759.38 21.79 o 0 2 1 837.01 858.01 6.08 o 1 2 1 1279.70 1272.21 12.41 o 2 2 1 1346.53 1312.66 10.54 o 3 2 1 227.22 244.68 2.38 o 4 2 1 671.74 658.80 5.92 o 5 2 1 154.99 160.30 2.79 o 6 2 1 39.90 43.62 2.07 o 7 2 1 41.20 39.48 1.97 o 8 2 1 23.99 23.23 4.37 o -9 3 1 10.54 8.48 2.80 o -8 3 1 29.19 34.49 4.49 o -7 3 1 79.26 84.02 2.45 o -6 3 1 23.68 23.96 1.54 o -5 3 1 3.91 4.28 0.64 o -4 3 1 455.35 427.80 3.54 o -3 3 1 2.98 6.08 0.46 o -2 3 1 20.55 22.56 0.58 o -1 3 1 32.75 32.49 0.49 o 0 3 1 101.30 92.58 1.01 o 1 3 1 170.35 142.04 2.05 o 2 3 1 1407.46 1488.75 15.12 o 3 3 1 110.19 106.12 1.22 o 4 3 1 35.20 35.46 1.19 o 5 3 1 44.99 43.68 1.18 o 6 3 1 144.04 144.53 2.45 o 7 3 1 24.53 23.31 2.12 o 8 3 1 2.86 2.44 1.56 o -8 4 1 2.08 2.21 1.44 o -7 4 1 31.49 31.65 1.93 o -6 4 1 121.00 126.87 2.53 o -5 4 1 348.24 352.75 4.03 o -4 4 1 19.06 22.96 0.97 o -3 4 1 309.25 327.12 2.17 o -2 4 1 10.53 9.36 0.54 o -1 4 1 31.87 35.71 0.75 o 0 4 1 316.48 316.96 2.65 o 1 4 1 38.17 38.29 1.05 o 2 4 1 492.19 502.10 4.77 o 3 4 1 4.71 8.29 1.03 o 4 4 1 176.60 183.47 2.05 o 5 4 1 3.16 2.44 0.97 o 6 4 1 0.95 1.07 0.74 o 7 4 1 11.12 9.46 1.39 o 8 4 1 32.23 33.54 2.85 o -8 5 1 0.03 2.56 1.59 o -7 5 1 19.35 17.53 1.38 o -6 5 1 7.42 7.95 1.14 o -5 5 1 391.90 398.49 4.01 o -4 5 1 8.95 15.04 2.15 o -3 5 1 465.18 475.73 4.14 o -2 5 1 130.88 125.97 2.02 o -1 5 1 999.01 1041.61 7.03 o 0 5 1 51.21 48.91 1.18 o 1 5 1 148.09 152.11 3.35 o 2 5 1 327.70 325.97 2.64 o 3 5 1 10.48 13.38 1.14 o 4 5 1 21.55 16.82 1.93 o 5 5 1 6.98 7.39 1.30 o 6 5 1 122.03 128.40 5.98 o 7 5 1 0.13 0.81 1.05 o -8 6 1 0.38 1.05 1.25 o -7 6 1 5.44 7.10 1.20 o -6 6 1 8.14 7.61 0.94 o -5 6 1 31.14 34.66 2.04 o -4 6 1 130.12 133.45 2.47 o -3 6 1 50.72 45.90 1.41 o -2 6 1 43.54 51.58 1.42 o -1 6 1 20.88 17.28 0.80 o 0 6 1 71.13 74.65 1.67 o 1 6 1 415.70 450.44 5.45 o 2 6 1 85.59 84.65 1.26 o 3 6 1 17.17 12.99 1.22 o 4 6 1 55.07 51.93 2.03 o 5 6 1 0.01 0.25 0.71 o 6 6 1 1.59 2.49 1.32 o 7 6 1 3.13 3.85 1.82 o -7 7 1 0.36 2.45 1.48 o -6 7 1 1.20 1.30 0.93 o -5 7 1 12.13 10.45 1.39 o -4 7 1 0.00 0.39 0.51 o -3 7 1 36.85 34.88 1.50 o -2 7 1 40.17 43.75 1.58 o -1 7 1 97.59 94.99 1.63 o 0 7 1 108.34 111.34 2.28 o 1 7 1 40.05 41.50 1.82 o 2 7 1 2.08 0.98 0.43 o 3 7 1 1.65 4.42 1.09 o 4 7 1 18.98 18.95 1.69 o 5 7 1 0.38 1.54 1.23 o 6 7 1 0.19 -1.12 1.18 o 7 7 1 0.50 1.87 1.34 o -7 8 1 20.88 19.83 3.77 o -6 8 1 45.60 52.83 3.10 o -5 8 1 13.10 6.18 3.05 o -4 8 1 0.17 0.24 0.49 o -3 8 1 76.21 76.87 2.26 o -2 8 1 3.78 2.88 0.94 o -1 8 1 29.58 28.14 1.23 o 0 8 1 23.11 23.15 1.62 o 1 8 1 20.57 25.91 2.13 o 2 8 1 108.79 106.89 2.16 o 3 8 1 3.99 2.22 0.96 o 4 8 1 31.53 27.68 5.07 o 5 8 1 19.90 15.06 4.05 o 6 8 1 0.47 0.64 1.14 o -6 9 1 6.77 6.35 3.22 o -5 9 1 21.75 7.84 4.37 o -4 9 1 0.14 0.34 0.59 o -3 9 1 0.22 0.29 0.72 o -2 9 1 21.58 26.17 1.50 o -1 9 1 0.44 1.24 0.76 o 0 9 1 25.36 24.63 2.04 o 1 9 1 15.35 12.65 2.16 o 2 9 1 19.78 14.08 2.94 o 3 9 1 7.25 3.34 1.84 o 4 9 1 2.60 0.86 1.11 o 5 9 1 0.48 1.80 1.34 o -5 10 1 11.24 7.22 4.20 o -4 10 1 0.30 0.45 0.91 o -3 10 1 6.49 4.30 1.41 o -2 10 1 9.26 4.82 1.32 o -1 10 1 12.88 11.78 3.80 o 0 10 1 13.52 12.11 6.09 o 1 10 1 31.02 -0.33 1.69 o 2 10 1 28.34 0.10 1.15 o 3 10 1 0.08 -0.12 0.84 o 4 10 1 0.04 -0.12 0.99 o -3 11 1 13.29 7.69 4.23 o -2 11 1 48.15 50.95 4.89 o -1 11 1 0.46 0.21 0.83 o 0 11 1 3.84 3.72 1.38 o 1 11 1 1.98 0.41 0.90 o 2 11 1 6.06 5.98 2.32 o 3 11 1 9.02 5.35 2.86 o -1 12 1 5.02 3.45 1.50 o 0 12 1 0.57 1.11 0.97 o -9 0 2 8.32 2.41 1.42 o -8 0 2 3.99 3.58 1.35 o -7 0 2 22.05 25.15 1.74 o -6 0 2 190.41 185.84 3.71 o -5 0 2 222.75 206.00 2.75 o -4 0 2 20.93 16.85 0.93 o -3 0 2 1864.56 1778.72 15.73 o -2 0 2 99.92 81.80 0.53 o -1 0 2 2040.55 2077.83 40.34 o 0 0 2 348.93 304.98 1.75 o 1 0 2 3015.69 2799.55 28.20 o 2 0 2 13.67 19.82 0.91 o 3 0 2 798.02 817.62 9.13 o 4 0 2 177.07 191.94 3.66 o 5 0 2 28.25 27.51 1.73 o 6 0 2 81.21 85.11 3.63 o 7 0 2 33.51 28.69 17.08 o 8 0 2 32.07 37.16 4.49 o -9 1 2 0.96 0.86 0.74 o -8 1 2 7.87 6.81 1.36 o -7 1 2 2.65 2.72 0.64 o -6 1 2 9.29 9.80 0.74 o -5 1 2 20.88 18.73 0.76 o -4 1 2 647.31 657.90 6.02 o -3 1 2 2898.79 2922.05 27.10 o -2 1 2 8.24 16.15 0.54 o -1 1 2 1284.02 1227.99 5.95 o 0 1 2 1441.97 1393.06 6.45 o 1 1 2 2288.95 2207.30 15.94 o 2 1 2 232.32 225.34 1.94 o 3 1 2 0.58 0.80 0.41 o 4 1 2 0.71 1.83 0.63 o 5 1 2 45.16 48.01 1.95 o 6 1 2 6.70 6.69 1.24 o 7 1 2 15.21 13.32 3.66 o 8 1 2 4.50 4.91 1.96 o -9 2 2 0.67 2.07 1.12 o -8 2 2 16.10 13.30 1.24 o -7 2 2 13.50 14.49 1.51 o -6 2 2 0.42 0.48 0.40 o -5 2 2 225.69 218.37 2.40 o -4 2 2 27.93 25.18 0.67 o -3 2 2 1253.30 1240.87 8.31 o -2 2 2 2025.08 1959.61 11.78 o -1 2 2 376.51 358.04 2.05 o 0 2 2 364.24 325.75 2.11 o 1 2 2 998.84 1020.05 6.50 o 2 2 2 130.32 144.09 3.92 o 3 2 2 157.56 166.18 2.12 o 4 2 2 7.03 8.28 0.84 o 5 2 2 7.92 9.45 1.15 o 6 2 2 4.01 4.53 1.31 o 7 2 2 0.18 0.31 0.85 o 8 2 2 2.69 3.52 1.62 o -9 3 2 13.98 11.58 3.19 o -8 3 2 8.69 8.43 1.70 o -7 3 2 1.26 1.51 0.80 o -6 3 2 141.87 140.90 2.64 o -5 3 2 4.47 8.07 0.91 o -4 3 2 5.49 8.66 0.63 o -3 3 2 234.98 228.12 2.77 o -2 3 2 201.23 199.78 1.34 o -1 3 2 598.64 584.12 3.56 o 0 3 2 1598.12 1646.34 13.39 o 1 3 2 0.12 4.10 2.53 o 2 3 2 99.17 98.48 1.66 o 3 3 2 499.33 496.26 3.86 o 4 3 2 100.30 94.91 2.05 o 5 3 2 138.38 142.68 2.87 o 6 3 2 89.48 86.77 2.27 o 7 3 2 2.92 1.40 0.83 o 8 3 2 11.74 11.74 3.27 o -9 4 2 4.01 7.44 2.36 o -8 4 2 3.91 2.43 1.33 o -7 4 2 11.44 11.88 1.34 o -6 4 2 0.29 0.11 0.35 o -5 4 2 187.90 174.16 1.97 o -4 4 2 274.92 263.55 2.40 o -3 4 2 30.16 31.89 0.70 o -2 4 2 83.03 70.34 0.99 o -1 4 2 437.33 426.75 2.85 o 0 4 2 1.00 0.74 0.45 o 1 4 2 47.39 54.61 0.64 o 2 4 2 830.52 883.59 8.92 o 3 4 2 2.89 4.27 1.00 o 4 4 2 125.81 130.63 2.76 o 5 4 2 39.42 40.18 2.02 o 6 4 2 1.19 0.40 0.42 o 7 4 2 9.79 8.87 1.94 o -8 5 2 2.83 1.95 1.08 o -7 5 2 0.04 0.62 0.67 o -6 5 2 32.37 30.64 1.27 o -5 5 2 47.37 48.38 1.31 o -4 5 2 144.79 151.43 1.97 o -3 5 2 24.70 33.25 0.98 o -2 5 2 10.77 12.46 0.69 o -1 5 2 8.62 10.26 0.61 o 0 5 2 6.11 7.25 0.76 o 1 5 2 332.28 363.29 4.38 o 2 5 2 5.48 6.68 0.85 o 3 5 2 66.12 63.56 2.32 o 4 5 2 16.81 15.44 1.73 o 5 5 2 44.97 42.14 2.67 o 6 5 2 9.84 11.51 1.85 o 7 5 2 7.79 11.38 2.54 o -8 6 2 4.41 3.02 1.32 o -7 6 2 113.74 116.67 2.94 o -6 6 2 4.93 3.29 0.80 o -5 6 2 0.34 -0.06 0.37 o -4 6 2 368.98 356.29 3.71 o -3 6 2 12.19 13.56 1.20 o -2 6 2 3.59 3.90 0.55 o -1 6 2 197.50 203.26 2.33 o 0 6 2 49.31 50.97 1.60 o 1 6 2 72.55 77.49 2.00 o 2 6 2 32.06 33.50 1.49 o 3 6 2 112.76 125.29 2.70 o 4 6 2 174.08 201.92 4.06 o 5 6 2 45.73 46.75 2.92 o 6 6 2 1.99 4.63 2.35 o 7 6 2 1.48 3.11 2.01 o -7 7 2 3.68 3.74 1.21 o -6 7 2 4.31 4.70 1.43 o -5 7 2 32.21 31.01 2.28 o -4 7 2 1.77 2.79 0.79 o -3 7 2 0.02 0.72 0.65 o -2 7 2 0.16 -0.09 0.38 o -1 7 2 408.07 416.46 4.14 o 0 7 2 7.88 8.50 1.16 o 1 7 2 4.91 5.50 1.28 o 2 7 2 66.16 74.85 2.25 o 3 7 2 131.26 126.76 3.02 o 4 7 2 1.12 0.94 0.95 o 5 7 2 11.06 7.84 2.69 o 6 7 2 2.19 2.02 1.30 o -7 8 2 0.57 -0.10 0.91 o -6 8 2 6.20 4.11 2.33 o -5 8 2 13.31 9.12 2.26 o -4 8 2 4.44 3.81 1.14 o -3 8 2 252.84 253.13 3.97 o -2 8 2 32.51 30.45 1.50 o -1 8 2 91.96 102.52 2.48 o 0 8 2 1.36 2.11 1.03 o 1 8 2 169.44 193.82 4.38 o 2 8 2 2.99 5.55 1.22 o 3 8 2 0.68 3.51 1.26 o 4 8 2 32.77 31.87 6.46 o 5 8 2 1.63 1.10 1.11 o 6 8 2 0.63 2.38 1.81 o -6 9 2 0.10 0.32 1.05 o -5 9 2 1.18 0.31 0.80 o -4 9 2 2.73 1.27 1.03 o -3 9 2 95.30 111.45 3.11 o -2 9 2 17.38 15.51 1.32 o -1 9 2 6.16 6.42 1.11 o 0 9 2 17.34 16.63 1.88 o 1 9 2 35.54 39.65 6.56 o 2 9 2 11.51 0.06 0.58 o 3 9 2 33.17 19.07 13.17 o 4 9 2 0.01 0.07 0.77 o 5 9 2 3.62 2.48 1.60 o -5 10 2 0.46 0.37 0.95 o -4 10 2 10.41 4.84 2.55 o -3 10 2 0.12 0.19 0.71 o -2 10 2 1.24 0.99 0.84 o -1 10 2 24.24 27.73 4.71 o 0 10 2 4.53 2.52 1.51 o 1 10 2 60.70 56.48 9.92 o 2 10 2 5.51 0.40 0.83 o 3 10 2 27.57 22.57 9.02 o 4 10 2 0.11 -0.11 0.88 o -4 11 2 14.31 3.13 3.66 o -3 11 2 11.56 5.70 1.69 o -2 11 2 0.86 0.38 1.03 o -1 11 2 4.04 2.57 1.47 o 0 11 2 13.85 12.53 4.71 o 1 11 2 0.07 -0.26 1.10 o 2 11 2 2.03 -0.13 0.86 o -9 1 3 6.06 2.21 0.89 o -8 1 3 40.58 41.93 1.49 o -7 1 3 105.37 103.47 1.74 o -6 1 3 1.75 1.60 0.42 o -5 1 3 239.61 236.22 2.27 o -4 1 3 384.36 376.77 2.61 o -3 1 3 346.80 398.73 2.07 o -2 1 3 8.41 9.02 0.26 o -1 1 3 3.53 4.79 0.32 o 0 1 3 362.31 354.54 1.80 o 1 1 3 2396.08 2484.82 15.86 o 2 1 3 11.16 6.76 0.62 o 3 1 3 248.51 255.85 2.94 o 4 1 3 317.30 320.31 3.87 o 5 1 3 22.42 21.83 1.62 o 6 1 3 2.63 2.36 1.27 o 7 1 3 2.05 0.60 1.27 o -9 2 3 1.44 0.96 1.01 o -8 2 3 0.22 0.24 0.52 o -7 2 3 0.03 0.47 0.56 o -6 2 3 19.44 19.71 1.10 o -5 2 3 134.52 134.74 1.90 o -4 2 3 12.60 11.53 0.48 o -3 2 3 2.58 2.41 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