#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218685.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_2218685_Fobs loop_ _publ_author_name 'Bern\`es, Sylvain' 'Hern\'andez, Guadalupe' 'Portillo, Roberto' 'Guti\'errez, Ren\'e' _publ_section_title ; Trimesic acid dimethyl sulfoxide solvate: space group revision ; _journal_coeditor_code FB2098 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1366 _journal_volume 64 _journal_year 2008 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.195 _cell_angle_gamma 90.000 _cell_length_a 8.7444 _cell_length_b 6.8365 _cell_length_c 10.7113 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file fb2098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nicto in P2(1)/m FINAL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 72.74 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 0 282.73 338.42 1.94 o 2 0 0 278.01 298.15 4.34 o 3 0 0 2172.38 1928.50 12.53 o 4 0 0 549.86 573.49 11.02 o 5 0 0 239.37 232.10 4.46 o 6 0 0 1.80 1.91 0.15 o 7 0 0 330.29 305.43 8.98 o 8 0 0 23.40 21.06 0.59 o 9 0 0 10.24 8.84 0.32 o 10 0 0 55.62 55.05 1.30 o 11 0 0 6.81 7.70 0.34 o 12 0 0 0.66 1.56 0.45 o 1 1 0 0.75 0.68 0.03 o 2 1 0 1712.65 1723.77 6.74 o 3 1 0 20.28 27.63 0.67 o 4 1 0 28.36 33.04 0.89 o 5 1 0 77.55 78.60 1.69 o 6 1 0 606.34 592.65 5.09 o 7 1 0 0.04 0.07 0.11 o 8 1 0 23.19 23.01 0.48 o 9 1 0 21.07 23.34 0.39 o 10 1 0 35.81 37.90 0.78 o 11 1 0 16.72 14.77 0.36 o 12 1 0 7.01 6.13 0.43 o 1 2 0 1062.46 1082.60 11.74 o 2 2 0 28.59 34.02 0.82 o 3 2 0 224.18 196.59 3.81 o 4 2 0 46.83 61.29 4.19 o 5 2 0 117.13 106.11 3.00 o 6 2 0 57.24 49.98 1.99 o 7 2 0 415.74 376.35 5.17 o 8 2 0 3.10 3.17 0.22 o 9 2 0 0.45 0.50 0.18 o 10 2 0 71.63 72.46 1.34 o 11 2 0 1.17 1.40 0.43 o 1 3 0 94.28 117.26 2.46 o 2 3 0 161.68 160.28 3.02 o 3 3 0 10.97 11.84 0.30 o 4 3 0 0.22 0.02 0.10 o 5 3 0 3.99 4.74 0.22 o 6 3 0 324.93 308.97 5.00 o 7 3 0 0.02 0.24 0.21 o 8 3 0 28.77 28.18 0.78 o 9 3 0 25.76 26.52 0.65 o 10 3 0 18.30 22.25 0.51 o 11 3 0 7.30 6.50 0.45 o 0 4 0 5290.71 5542.31 28.83 o 1 4 0 24.60 24.84 0.91 o 2 4 0 32.35 38.62 2.01 o 3 4 0 141.54 134.62 3.95 o 4 4 0 42.48 46.09 1.87 o 5 4 0 29.83 32.47 0.93 o 6 4 0 4.05 3.87 1.00 o 7 4 0 100.07 101.85 2.36 o 8 4 0 0.40 0.03 0.20 o 9 4 0 0.05 0.34 0.21 o 10 4 0 18.25 19.06 2.01 o 11 4 0 1.47 1.27 0.36 o 1 5 0 0.99 0.29 0.15 o 2 5 0 163.20 167.03 6.72 o 3 5 0 0.74 0.97 0.21 o 4 5 0 6.51 5.61 0.24 o 5 5 0 0.65 0.87 0.24 o 6 5 0 35.35 34.30 1.27 o 7 5 0 1.56 2.35 0.39 o 8 5 0 0.12 0.24 0.17 o 9 5 0 1.61 1.80 0.22 o 10 5 0 3.87 4.85 0.40 o 0 6 0 727.53 704.64 10.42 o 1 6 0 0.24 0.65 0.19 o 2 6 0 10.48 11.72 0.34 o 3 6 0 28.29 26.57 0.77 o 4 6 0 11.80 12.75 0.45 o 5 6 0 3.48 3.63 0.24 o 6 6 0 0.20 0.17 0.17 o 7 6 0 18.03 17.51 0.81 o 8 6 0 0.03 0.09 0.18 o 9 6 0 0.01 -0.10 0.33 o 1 7 0 10.62 10.69 0.36 o 2 7 0 4.71 5.20 0.62 o 3 7 0 3.43 3.41 0.24 o 4 7 0 0.21 0.27 0.17 o 5 7 0 5.83 4.98 0.29 o 6 7 0 8.84 8.76 0.35 o 7 7 0 0.42 0.65 0.27 o 8 7 0 0.35 0.86 0.48 o 0 8 0 61.78 54.24 1.99 o 1 8 0 0.05 0.10 0.17 o 2 8 0 0.44 0.43 0.34 o 3 8 0 0.26 0.17 0.21 o 4 8 0 0.44 0.26 0.18 o 5 8 0 0.09 -0.18 0.20 o 6 8 0 0.73 0.55 0.35 o 1 9 0 1.99 1.85 0.41 o 2 9 0 0.98 0.49 0.31 o 3 9 0 0.27 -0.33 0.33 o 4 9 0 0.07 -0.11 0.39 o -12 0 1 17.61 17.39 0.66 o -11 0 1 16.46 18.23 0.42 o -10 0 1 1.78 1.61 0.22 o -9 0 1 45.76 42.40 1.70 o -8 0 1 0.01 0.04 0.18 o -7 0 1 169.87 174.00 3.71 o -6 0 1 2.50 4.50 0.33 o -5 0 1 383.51 362.06 7.43 o -4 0 1 3284.85 3219.32 24.58 o -3 0 1 120.42 121.86 2.13 o -2 0 1 2204.75 2066.17 15.85 o -1 0 1 30.56 28.90 0.69 o 0 0 1 199.88 203.85 1.66 o 1 0 1 601.49 667.19 9.04 o 2 0 1 129.28 130.78 2.83 o 3 0 1 37.65 39.76 1.31 o 4 0 1 75.57 77.11 2.11 o 5 0 1 611.03 603.33 7.92 o 6 0 1 5.70 5.21 0.41 o 7 0 1 10.90 11.61 0.35 o 8 0 1 29.06 25.16 0.68 o 9 0 1 18.40 19.75 0.57 o 10 0 1 22.79 21.42 0.48 o 11 0 1 7.88 6.65 0.41 o 12 0 1 28.92 28.94 0.80 o -12 1 1 0.85 1.25 0.24 o -11 1 1 62.49 66.47 1.12 o -10 1 1 15.04 16.95 0.30 o -9 1 1 41.68 37.95 0.63 o -8 1 1 52.51 42.12 0.75 o -7 1 1 4.21 3.63 0.16 o -6 1 1 861.49 876.06 8.13 o -5 1 1 306.71 350.30 4.48 o -4 1 1 55.45 54.35 1.12 o -3 1 1 195.19 191.45 3.10 o -2 1 1 1195.12 1295.06 6.96 o -1 1 1 2482.66 2740.56 5.52 o 0 1 1 41.52 46.42 0.67 o 1 1 1 966.66 998.62 4.88 o 2 1 1 105.09 105.40 1.29 o 3 1 1 1.13 7.04 0.59 o 4 1 1 1245.32 1287.14 9.68 o 5 1 1 32.92 32.48 0.66 o 6 1 1 0.24 0.36 0.10 o 7 1 1 74.16 64.43 1.12 o 8 1 1 69.66 65.39 1.43 o 9 1 1 2.92 3.09 0.17 o 10 1 1 118.60 121.14 1.38 o 11 1 1 184.30 199.53 1.81 o 12 1 1 15.02 16.74 0.47 o -12 2 1 18.35 16.47 0.62 o -11 2 1 11.56 11.39 0.35 o -10 2 1 0.85 1.49 0.21 o -9 2 1 70.44 70.20 1.67 o -8 2 1 2.73 2.16 0.45 o -7 2 1 166.95 168.00 3.52 o -6 2 1 35.93 29.85 0.91 o -5 2 1 69.54 60.83 1.52 o -4 2 1 2115.20 2248.74 11.88 o -3 2 1 100.58 101.87 2.41 o -2 2 1 95.50 99.85 2.04 o -1 2 1 3.59 3.56 0.67 o 0 2 1 1515.25 1665.30 7.59 o 1 2 1 2657.70 2857.50 29.41 o 2 2 1 473.88 465.24 4.83 o 3 2 1 17.48 21.44 0.63 o 4 2 1 63.69 60.59 2.22 o 5 2 1 646.73 613.08 6.96 o 6 2 1 9.27 11.77 0.70 o 7 2 1 9.64 10.34 0.34 o 8 2 1 0.02 0.22 0.16 o 9 2 1 11.65 11.35 0.35 o 10 2 1 25.02 23.27 0.51 o 11 2 1 0.19 0.51 0.31 o -11 3 1 47.30 49.67 1.37 o -10 3 1 12.48 12.91 0.36 o -9 3 1 25.60 23.56 0.53 o -8 3 1 68.77 62.63 1.75 o -7 3 1 0.08 0.33 0.17 o -6 3 1 325.30 315.04 4.99 o -5 3 1 37.11 44.16 1.26 o -4 3 1 7.34 7.91 0.34 o -3 3 1 32.25 28.31 0.89 o -2 3 1 554.35 574.95 8.66 o -1 3 1 206.05 215.81 3.40 o 0 3 1 51.98 52.63 1.77 o 1 3 1 267.18 284.14 5.31 o 2 3 1 3.78 4.56 0.22 o 3 3 1 95.39 91.00 2.50 o 4 3 1 458.17 448.37 9.00 o 5 3 1 39.80 42.16 1.21 o 6 3 1 16.43 14.89 0.67 o 7 3 1 31.67 30.40 0.78 o 8 3 1 43.06 42.25 0.98 o 9 3 1 10.96 10.92 0.35 o 10 3 1 54.00 54.14 1.91 o 11 3 1 96.26 100.81 2.52 o -11 4 1 5.88 6.95 0.52 o -10 4 1 0.00 -0.13 0.19 o -9 4 1 13.24 12.42 0.69 o -8 4 1 1.02 0.94 0.17 o -7 4 1 28.76 31.57 2.57 o -6 4 1 0.92 1.03 0.17 o -5 4 1 40.97 34.74 0.99 o -4 4 1 509.65 541.42 29.09 o -3 4 1 0.03 0.12 0.12 o -2 4 1 105.98 111.40 3.01 o -1 4 1 1.41 1.15 0.15 o 0 4 1 149.46 174.43 3.65 o 1 4 1 158.42 168.29 3.58 o 2 4 1 58.96 63.09 1.59 o 3 4 1 2.01 2.03 0.22 o 4 4 1 2.84 3.34 0.45 o 5 4 1 141.02 151.67 3.57 o 6 4 1 0.75 0.77 0.26 o 7 4 1 0.34 0.35 0.18 o 8 4 1 0.37 0.26 0.19 o 9 4 1 9.25 8.48 0.46 o 10 4 1 2.92 2.48 0.24 o 11 4 1 0.06 0.27 0.33 o -10 5 1 1.96 1.14 0.38 o -9 5 1 3.45 3.22 0.43 o -8 5 1 8.91 7.83 0.33 o -7 5 1 6.60 7.46 0.32 o -6 5 1 58.39 60.46 1.83 o -5 5 1 27.59 27.19 0.74 o -4 5 1 73.40 69.63 1.91 o -3 5 1 10.77 9.78 0.29 o -2 5 1 23.04 24.67 0.74 o -1 5 1 242.37 232.68 5.47 o 0 5 1 9.23 9.11 0.29 o 1 5 1 81.89 87.88 2.35 o 2 5 1 36.90 36.02 1.65 o 3 5 1 0.11 -0.02 0.13 o 4 5 1 53.88 51.62 1.41 o 5 5 1 0.77 1.35 0.19 o 6 5 1 2.71 3.02 0.24 o 7 5 1 30.31 28.31 0.69 o 8 5 1 4.35 4.58 0.27 o 9 5 1 0.08 0.45 0.26 o 10 5 1 28.63 29.87 0.75 o -9 6 1 1.25 0.58 0.34 o -8 6 1 0.73 0.58 0.33 o -7 6 1 1.64 1.58 0.21 o -6 6 1 0.00 0.48 0.22 o -5 6 1 7.62 7.27 0.48 o -4 6 1 87.76 94.55 8.89 o -3 6 1 0.42 0.84 0.18 o -2 6 1 23.82 24.77 0.84 o -1 6 1 0.36 0.43 0.26 o 0 6 1 36.15 39.58 1.15 o 1 6 1 8.19 7.61 0.33 o 2 6 1 8.74 8.61 0.33 o 3 6 1 2.72 2.68 0.22 o 4 6 1 0.54 0.53 0.17 o 5 6 1 23.31 24.75 0.72 o 6 6 1 4.06 4.64 0.28 o 7 6 1 0.00 0.00 0.19 o 8 6 1 0.00 0.44 0.18 o 9 6 1 2.80 2.30 0.38 o -8 7 1 5.83 5.61 0.45 o -7 7 1 0.09 0.13 0.16 o -6 7 1 5.45 5.11 0.28 o -5 7 1 0.84 1.11 0.45 o -4 7 1 6.92 6.59 0.32 o -3 7 1 0.02 0.06 0.16 o -2 7 1 8.18 7.49 0.33 o -1 7 1 15.85 15.69 0.42 o 0 7 1 0.62 0.75 0.24 o 1 7 1 15.02 14.68 0.58 o 2 7 1 0.05 0.20 0.18 o 3 7 1 6.26 5.71 0.43 o 4 7 1 6.77 7.29 0.32 o 5 7 1 0.15 -0.01 0.18 o 6 7 1 0.18 0.14 0.21 o 7 7 1 6.13 4.76 0.51 o 8 7 1 0.98 1.33 0.33 o -6 8 1 0.45 0.79 0.50 o -5 8 1 0.04 -0.05 0.22 o -4 8 1 13.79 13.74 0.41 o -3 8 1 1.27 0.98 0.21 o -2 8 1 0.12 0.10 0.18 o -1 8 1 0.10 0.19 0.19 o 0 8 1 21.71 19.39 0.62 o 1 8 1 5.98 4.86 0.29 o 2 8 1 2.22 2.52 0.50 o 3 8 1 0.00 -0.16 0.16 o 4 8 1 2.55 2.31 0.23 o 5 8 1 5.39 5.82 0.41 o 6 8 1 1.57 1.69 0.35 o -4 9 1 2.19 2.27 0.39 o -3 9 1 0.04 0.04 0.25 o -2 9 1 0.35 0.31 0.27 o -1 9 1 4.38 3.65 0.94 o 0 9 1 0.00 0.42 0.35 o 1 9 1 2.67 1.95 0.34 o 2 9 1 0.18 0.17 0.63 o 3 9 1 0.15 -0.04 0.30 o 4 9 1 0.37 0.66 0.33 o -12 0 2 14.57 13.92 0.61 o -11 0 2 0.16 0.42 0.21 o -10 0 2 5.10 4.75 0.67 o -9 0 2 157.72 145.76 2.49 o -8 0 2 159.71 124.13 2.87 o -7 0 2 14.01 12.70 0.34 o -6 0 2 17.51 21.13 1.13 o -5 0 2 1035.25 1005.44 8.28 o -4 0 2 233.56 293.17 3.99 o -3 0 2 2549.70 2450.22 10.05 o -2 0 2 2505.14 2098.23 8.07 o -1 0 2 764.11 759.98 4.10 o 0 0 2 855.97 870.83 8.71 o 1 0 2 4858.31 4053.76 18.17 o 2 0 2 265.51 301.27 3.14 o 3 0 2 660.49 677.06 5.52 o 4 0 2 74.45 89.88 2.36 o 5 0 2 258.30 267.25 5.43 o 6 0 2 342.35 299.14 11.31 o 7 0 2 42.11 40.10 1.07 o 8 0 2 10.01 9.42 0.72 o 9 0 2 3.20 2.78 0.31 o 10 0 2 54.20 57.42 1.21 o 11 0 2 2.24 2.40 0.23 o -12 1 2 44.90 48.07 1.42 o -11 1 2 21.19 21.70 0.45 o -10 1 2 16.10 17.60 0.37 o -9 1 2 2.03 4.61 0.19 o -8 1 2 31.79 21.19 0.41 o -7 1 2 140.32 119.40 2.15 o -6 1 2 14.86 11.48 0.33 o -5 1 2 36.35 46.73 0.85 o -4 1 2 110.24 113.69 1.83 o -3 1 2 38.14 37.09 0.69 o -2 1 2 0.51 1.28 0.22 o -1 1 2 1402.83 1431.12 5.49 o 0 1 2 1255.47 1327.35 5.89 o 1 1 2 1191.71 1262.91 5.20 o 2 1 2 77.57 68.33 1.15 o 3 1 2 175.81 190.24 2.15 o 4 1 2 498.17 530.26 4.06 o 5 1 2 71.80 72.60 1.54 o 6 1 2 422.42 382.52 4.19 o 7 1 2 858.99 813.42 5.31 o 8 1 2 252.35 236.46 2.49 o 9 1 2 12.28 12.05 0.25 o 10 1 2 4.46 5.28 0.25 o 11 1 2 10.07 11.84 0.24 o -12 2 2 16.33 15.95 0.61 o -11 2 2 0.98 0.72 0.22 o -10 2 2 6.92 7.84 0.32 o -9 2 2 177.33 164.88 2.45 o -8 2 2 56.15 44.52 1.34 o -7 2 2 8.35 7.66 0.55 o -6 2 2 55.12 53.96 1.37 o -5 2 2 256.96 274.63 4.70 o -4 2 2 294.57 338.49 4.73 o -3 2 2 860.72 855.89 16.47 o -2 2 2 135.05 124.82 2.40 o -1 2 2 1700.08 1796.27 8.53 o 0 2 2 358.31 366.62 4.71 o 1 2 2 534.67 524.96 4.65 o 2 2 2 1122.64 1175.86 7.59 o 3 2 2 169.23 182.50 4.41 o 4 2 2 9.42 8.65 0.23 o 5 2 2 482.11 473.04 6.36 o 6 2 2 166.64 160.72 3.70 o 7 2 2 61.99 63.10 1.60 o 8 2 2 40.04 41.66 0.98 o 9 2 2 15.81 15.45 0.45 o 10 2 2 40.23 43.92 1.12 o 11 2 2 0.08 0.36 0.29 o -11 3 2 14.58 15.21 1.22 o -10 3 2 13.19 13.78 0.36 o -9 3 2 0.06 -0.01 0.21 o -8 3 2 3.62 2.40 0.22 o -7 3 2 107.33 104.11 2.55 o -6 3 2 1.06 0.51 0.17 o -5 3 2 31.52 31.87 0.98 o -4 3 2 2.21 2.76 1.10 o -3 3 2 0.04 0.43 0.19 o -2 3 2 6.08 8.65 0.26 o -1 3 2 181.31 154.90 3.00 o 0 3 2 28.33 25.84 1.05 o 1 3 2 686.53 705.64 7.97 o 2 3 2 17.41 12.71 0.36 o 3 3 2 264.56 283.14 4.56 o 4 3 2 339.79 335.39 11.92 o 5 3 2 24.37 26.12 0.74 o 6 3 2 315.08 305.53 4.72 o 7 3 2 597.33 589.42 5.72 o 8 3 2 108.71 108.14 2.18 o 9 3 2 13.37 14.31 0.39 o 10 3 2 10.46 10.66 0.45 o 11 3 2 10.09 11.28 0.89 o -11 4 2 0.01 0.61 0.38 o -10 4 2 2.00 1.81 0.43 o -9 4 2 49.04 46.22 1.16 o -8 4 2 42.71 41.31 1.33 o -7 4 2 9.16 8.44 0.69 o -6 4 2 4.60 4.86 0.43 o -5 4 2 114.47 115.03 3.10 o -4 4 2 47.63 52.73 1.47 o -3 4 2 262.03 264.54 6.87 o -2 4 2 133.14 131.92 4.71 o -1 4 2 161.10 168.42 3.70 o 0 4 2 151.49 164.81 3.56 o 1 4 2 240.46 240.33 4.37 o 2 4 2 68.55 68.32 1.96 o 3 4 2 21.10 22.59 1.58 o 4 4 2 0.15 0.20 0.16 o 5 4 2 77.23 76.00 1.95 o 6 4 2 110.90 108.18 3.16 o 7 4 2 15.66 14.92 0.46 o 8 4 2 2.64 4.01 0.25 o 9 4 2 2.25 2.41 0.60 o 10 4 2 17.99 21.79 1.39 o -10 5 2 0.15 0.41 0.26 o -9 5 2 0.18 -0.12 0.17 o -8 5 2 3.06 3.00 0.30 o -7 5 2 5.88 5.64 0.29 o -6 5 2 8.33 9.08 0.34 o -5 5 2 8.52 7.09 0.30 o -4 5 2 11.79 9.75 0.34 o -3 5 2 32.36 33.92 1.68 o -2 5 2 1.75 1.98 0.18 o -1 5 2 91.91 85.66 2.39 o 0 5 2 75.96 77.12 1.93 o 1 5 2 29.16 25.36 0.83 o 2 5 2 12.62 10.07 0.41 o 3 5 2 6.00 6.15 0.58 o 4 5 2 13.00 13.77 0.77 o 5 5 2 1.82 1.67 0.21 o 6 5 2 37.23 40.13 2.71 o 7 5 2 125.43 129.93 3.71 o 8 5 2 34.25 34.95 1.01 o 9 5 2 0.90 1.92 0.22 o 10 5 2 1.04 2.07 0.43 o -9 6 2 9.05 9.07 0.77 o -8 6 2 14.81 14.93 0.41 o -7 6 2 3.95 4.13 0.27 o -6 6 2 0.24 0.49 0.21 o -5 6 2 20.03 21.91 0.84 o -4 6 2 8.81 10.08 1.00 o -3 6 2 37.99 38.86 1.05 o -2 6 2 25.07 25.95 1.29 o -1 6 2 16.84 17.13 1.39 o 0 6 2 45.78 47.07 1.70 o 1 6 2 44.82 48.01 3.55 o 2 6 2 1.10 1.13 0.19 o 3 6 2 0.24 0.07 0.17 o 4 6 2 0.05 0.05 0.16 o 5 6 2 7.56 7.11 0.36 o 6 6 2 40.48 42.26 1.23 o 7 6 2 1.96 1.94 0.23 o 8 6 2 0.03 0.04 0.18 o 9 6 2 0.39 0.84 0.29 o -8 7 2 0.08 -0.03 0.51 o -7 7 2 4.09 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