#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180855 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018602.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_2018602_Fobs loop_ _publ_author_name 'Tutughamiarso, Maya' 'Pisternick, Thorsten' 'Egert, Ernst' _publ_section_title ; Pseudopolymorphs of chelidamic acid and its dimethyl ester ; _journal_coeditor_code EG3095 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o344 _journal_page_last o350 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.592 _cell_angle_beta 97.606 _cell_angle_gamma 101.651 _cell_length_a 4.7460 _cell_length_b 10.4917 _cell_length_c 11.9787 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.7670 _cod_data_source_file eg3095Icsup4.hkl _cod_data_source_block Ic #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT1 mit DMSO in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 61.82 _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 11.95 10.40 0.38 o 2 0 0 102.11 96.13 1.44 o 3 0 0 23.57 17.62 0.54 o 4 0 0 341.38 348.90 10.56 o 5 0 0 0.71 0.42 0.24 o -6 1 0 0.88 1.06 0.33 o -5 1 0 7.62 7.14 0.38 o -4 1 0 276.06 300.62 5.32 o -3 1 0 43.41 45.19 0.63 o -2 1 0 275.96 303.56 7.60 o -1 1 0 1952.46 1935.35 71.22 o 1 1 0 124.72 113.58 2.00 o 2 1 0 495.24 460.79 9.10 o 3 1 0 612.88 612.80 9.37 o 4 1 0 160.40 160.29 4.27 o 5 1 0 1.20 1.07 0.28 o -6 2 0 35.68 38.58 0.98 o -5 2 0 169.82 179.00 4.72 o -4 2 0 216.28 220.76 2.14 o -3 2 0 528.55 574.15 9.19 o -2 2 0 1797.57 1792.17 13.73 o -1 2 0 3625.63 3875.93 85.00 o 0 2 0 1757.94 1624.00 35.24 o 2 2 0 49.52 56.30 1.01 o 3 2 0 29.57 30.59 0.78 o 4 2 0 4.27 3.92 0.32 o 5 2 0 29.68 31.93 1.60 o -6 3 0 2.99 2.76 0.27 o -5 3 0 31.71 30.35 0.78 o -4 3 0 18.06 21.15 0.48 o -3 3 0 0.09 2.00 0.38 o -2 3 0 1248.45 1237.88 6.54 o -1 3 0 6.08 5.81 0.30 o 0 3 0 187.14 172.60 3.44 o 1 3 0 1507.74 1584.56 29.21 o 2 3 0 596.46 636.55 6.61 o 3 3 0 5.46 3.74 0.26 o 4 3 0 32.85 35.12 0.67 o 5 3 0 3.99 3.96 0.30 o -6 4 0 74.36 74.78 2.29 o -5 4 0 33.75 34.18 0.50 o -4 4 0 5.14 3.33 0.25 o -3 4 0 11.10 14.50 0.44 o -2 4 0 22.36 24.29 0.60 o -1 4 0 1665.65 1798.51 39.20 o 0 4 0 362.90 312.08 11.45 o 1 4 0 130.94 121.50 3.37 o 2 4 0 375.68 395.58 8.18 o 3 4 0 10.51 10.39 0.30 o 4 4 0 130.69 132.50 3.26 o 5 4 0 47.93 47.96 1.38 o -6 5 0 6.28 6.43 0.35 o -5 5 0 4.16 4.10 0.25 o -4 5 0 149.84 158.99 3.24 o -3 5 0 118.88 119.30 0.64 o -2 5 0 83.89 89.08 0.98 o -1 5 0 14.19 14.59 0.33 o 0 5 0 0.44 0.59 0.20 o 1 5 0 6.57 8.01 0.25 o 2 5 0 6.34 6.83 0.25 o 3 5 0 14.55 14.33 0.28 o 4 5 0 15.06 15.69 0.30 o -5 6 0 150.77 145.77 1.22 o -4 6 0 104.29 107.49 0.74 o -3 6 0 355.38 358.75 1.18 o -2 6 0 16.47 17.75 0.28 o -1 6 0 398.39 383.56 9.16 o 0 6 0 1020.67 1010.83 15.99 o 1 6 0 484.96 476.96 6.79 o 2 6 0 31.88 32.82 1.34 o 3 6 0 36.73 41.20 1.00 o 4 6 0 22.36 21.77 0.32 o -5 7 0 9.69 11.04 0.30 o -4 7 0 0.01 0.35 0.23 o -3 7 0 275.87 268.21 2.65 o -2 7 0 349.52 361.27 5.15 o -1 7 0 32.60 34.25 0.39 o 0 7 0 216.06 212.29 4.37 o 1 7 0 41.83 42.48 1.13 o 2 7 0 13.32 14.87 0.39 o 3 7 0 93.37 93.69 2.32 o 4 7 0 9.08 9.51 0.24 o -5 8 0 56.11 56.06 1.99 o -4 8 0 84.92 89.81 1.23 o -3 8 0 1.40 1.12 0.21 o -2 8 0 222.58 234.50 2.75 o -1 8 0 1022.84 1009.65 28.41 o 0 8 0 223.84 220.56 7.49 o 1 8 0 84.07 79.39 2.14 o 2 8 0 26.44 28.25 1.06 o 3 8 0 18.45 17.60 0.34 o -5 9 0 8.90 10.28 0.31 o -4 9 0 23.67 21.99 0.30 o -3 9 0 151.56 152.06 3.44 o -2 9 0 139.21 140.86 3.07 o -1 9 0 22.41 22.52 0.76 o 0 9 0 3.51 3.99 0.46 o 1 9 0 57.61 56.49 1.52 o 2 9 0 168.05 175.70 4.51 o 3 9 0 42.93 40.20 0.93 o -5 10 0 85.03 92.23 1.10 o -4 10 0 0.97 0.50 0.24 o -3 10 0 0.32 0.35 0.21 o -2 10 0 204.79 201.97 3.64 o -1 10 0 305.88 312.58 7.60 o 0 10 0 153.27 161.51 3.61 o 1 10 0 292.23 293.04 8.11 o 2 10 0 3.96 4.04 0.27 o -4 11 0 82.44 93.03 1.81 o -3 11 0 147.48 156.00 2.84 o -2 11 0 56.53 55.91 1.86 o -1 11 0 153.48 155.30 3.21 o 0 11 0 80.69 81.76 1.84 o 1 11 0 343.53 337.84 13.71 o 2 11 0 7.41 7.88 0.32 o -3 12 0 9.87 11.25 0.40 o -2 12 0 0.08 0.46 0.21 o -1 12 0 17.02 17.17 0.52 o 0 12 0 41.60 41.25 1.24 o 1 12 0 154.23 145.51 6.51 o -2 13 0 3.54 4.68 0.30 o -1 13 0 0.33 0.34 0.21 o 0 -13 1 38.53 36.73 1.40 o 1 -13 1 12.13 11.06 0.63 o 2 -13 1 211.51 207.81 2.83 o -1 -12 1 0.03 0.24 0.30 o 0 -12 1 28.96 27.46 0.80 o 1 -12 1 36.90 36.69 1.14 o 2 -12 1 18.84 21.02 0.69 o 3 -12 1 0.82 1.71 0.26 o -2 -11 1 8.97 9.17 0.30 o -1 -11 1 6.30 7.16 0.48 o 0 -11 1 285.44 279.47 10.08 o 1 -11 1 67.69 66.29 1.90 o 2 -11 1 5.63 5.94 0.21 o 3 -11 1 0.00 0.34 0.34 o 4 -11 1 19.03 20.44 0.39 o -2 -10 1 44.35 44.20 0.91 o -1 -10 1 13.31 14.51 0.39 o 0 -10 1 384.79 376.63 12.76 o 1 -10 1 269.76 278.68 7.82 o 2 -10 1 220.10 226.35 6.42 o 3 -10 1 61.60 62.51 0.88 o 4 -10 1 103.12 111.07 2.59 o 5 -10 1 71.11 75.39 3.98 o -3 -9 1 11.68 11.08 0.27 o -2 -9 1 0.08 1.43 0.39 o -1 -9 1 23.71 22.27 0.49 o 0 -9 1 846.02 877.59 18.18 o 1 -9 1 186.04 189.68 3.29 o 2 -9 1 584.05 588.46 11.55 o 3 -9 1 125.29 124.86 1.03 o 4 -9 1 29.36 29.11 0.49 o 5 -9 1 5.53 4.80 0.28 o -3 -8 1 13.53 13.44 0.27 o -2 -8 1 58.15 58.77 1.46 o -1 -8 1 169.74 180.81 3.10 o 0 -8 1 16.75 15.26 0.43 o 1 -8 1 1.90 1.77 0.23 o 2 -8 1 24.71 24.39 0.33 o 3 -8 1 263.83 277.95 0.97 o 4 -8 1 139.35 147.07 1.43 o 5 -8 1 14.25 14.74 0.39 o -4 -7 1 27.96 28.57 0.62 o -3 -7 1 8.85 9.07 0.23 o -2 -7 1 15.51 19.11 0.36 o -1 -7 1 238.28 256.44 3.59 o 0 -7 1 426.74 422.22 4.89 o 1 -7 1 281.75 294.69 7.37 o 2 -7 1 885.80 869.77 9.09 o 3 -7 1 15.99 20.41 0.40 o 4 -7 1 19.12 16.94 0.33 o 5 -7 1 40.96 40.06 0.52 o -4 -6 1 1.84 1.72 0.19 o -3 -6 1 4.83 4.76 0.18 o -2 -6 1 110.24 110.75 2.82 o -1 -6 1 15.45 14.49 0.55 o 0 -6 1 212.12 201.74 6.48 o 1 -6 1 528.04 592.16 17.49 o 2 -6 1 206.66 218.97 1.82 o 3 -6 1 537.35 569.33 3.18 o 4 -6 1 176.07 176.14 3.93 o 5 -6 1 8.52 7.87 0.29 o -5 -5 1 5.36 5.47 0.27 o -4 -5 1 86.40 85.69 2.08 o -3 -5 1 9.04 10.04 0.21 o -2 -5 1 3.34 4.68 0.22 o -1 -5 1 119.73 125.73 2.71 o 0 -5 1 721.88 722.72 13.05 o 1 -5 1 510.13 489.35 9.92 o 2 -5 1 228.83 220.13 2.13 o 3 -5 1 9.91 10.18 0.29 o 4 -5 1 141.76 140.27 2.32 o 5 -5 1 54.13 54.67 0.62 o -5 -4 1 83.36 76.22 2.36 o -4 -4 1 2.29 3.56 0.59 o -3 -4 1 90.55 89.11 1.23 o -2 -4 1 175.29 174.63 1.62 o -1 -4 1 1.28 19.30 7.12 o 0 -4 1 44.31 51.47 1.79 o 1 -4 1 407.19 429.44 3.24 o 2 -4 1 14.48 11.74 0.30 o 3 -4 1 55.73 58.90 0.56 o 4 -4 1 7.25 7.72 0.30 o 5 -4 1 17.18 17.83 0.30 o 6 -4 1 4.17 3.96 0.27 o -5 -3 1 52.45 54.57 3.55 o -4 -3 1 87.53 86.13 2.07 o -3 -3 1 222.04 232.63 3.09 o -2 -3 1 31.18 32.76 0.39 o -1 -3 1 363.99 340.02 4.72 o 0 -3 1 225.30 201.22 3.54 o 1 -3 1 1269.52 1215.12 7.75 o 2 -3 1 435.66 457.14 1.64 o 3 -3 1 0.08 0.21 0.20 o 4 -3 1 5.78 5.08 0.27 o 5 -3 1 31.36 31.82 1.24 o 6 -3 1 25.63 23.32 0.56 o -5 -2 1 0.66 0.70 0.31 o -4 -2 1 14.59 14.73 0.76 o -3 -2 1 369.77 374.87 4.67 o -2 -2 1 0.61 3.35 0.26 o -1 -2 1 262.47 263.68 2.02 o 0 -2 1 1020.27 997.12 12.77 o 1 -2 1 110.41 107.51 1.03 o 2 -2 1 78.31 78.34 1.23 o 3 -2 1 457.36 462.90 9.10 o 4 -2 1 1.27 0.91 0.23 o 5 -2 1 27.13 27.65 1.22 o 6 -2 1 11.40 9.13 0.57 o -5 -1 1 55.76 58.71 1.67 o -4 -1 1 141.54 146.91 5.99 o -3 -1 1 8.10 7.25 0.30 o -2 -1 1 188.33 188.68 3.06 o -1 -1 1 685.98 602.78 8.60 o 1 -1 1 3004.52 3108.84 71.61 o 2 -1 1 854.85 853.60 12.76 o 3 -1 1 263.52 261.04 6.25 o 4 -1 1 50.45 57.14 1.93 o 5 -1 1 86.51 83.55 2.10 o -6 0 1 1.39 1.09 0.69 o -5 0 1 1.47 1.70 0.30 o -4 0 1 1.77 1.72 0.23 o -3 0 1 235.11 235.06 7.26 o -2 0 1 565.80 570.24 23.29 o -1 0 1 656.68 615.70 9.86 o 1 0 1 163.63 146.20 2.85 o 2 0 1 1457.37 1419.44 34.66 o 3 0 1 13.14 6.74 0.32 o 4 0 1 4.97 5.46 0.31 o 5 0 1 83.09 83.77 2.83 o -6 1 1 22.41 21.49 0.52 o -5 1 1 54.43 57.90 1.51 o -4 1 1 0.28 0.91 0.23 o -3 1 1 447.69 455.32 9.81 o -2 1 1 134.77 142.03 2.54 o -1 1 1 1031.00 912.53 29.98 o 2 1 1 136.59 154.23 2.04 o 3 1 1 39.39 38.73 0.83 o 4 1 1 2.23 2.86 0.27 o 5 1 1 119.22 125.09 2.31 o -6 2 1 23.38 25.16 0.46 o -5 2 1 1.74 1.39 0.25 o -4 2 1 66.55 66.37 1.16 o -3 2 1 713.14 764.12 10.23 o -2 2 1 77.18 86.68 0.64 o -1 2 1 312.80 328.38 4.07 o 0 2 1 1165.64 1084.73 11.78 o 1 2 1 1583.84 1601.48 21.28 o 2 2 1 69.70 65.74 0.65 o 3 2 1 211.61 215.35 4.43 o 4 2 1 135.00 138.95 2.48 o 5 2 1 14.15 15.13 0.41 o -6 3 1 25.45 26.59 0.62 o -5 3 1 100.71 107.74 2.84 o -4 3 1 300.62 306.96 5.76 o -3 3 1 201.60 190.12 4.14 o -2 3 1 1143.94 1234.74 14.14 o -1 3 1 1002.86 983.41 11.78 o 0 3 1 1403.36 1278.96 14.77 o 1 3 1 591.18 601.80 5.44 o 2 3 1 683.51 756.17 12.24 o 3 3 1 69.55 72.27 0.78 o 4 3 1 1.16 1.73 0.26 o 5 3 1 24.83 23.41 0.63 o -6 4 1 161.49 163.01 4.38 o -5 4 1 6.37 5.75 0.23 o -4 4 1 15.40 14.84 0.38 o -3 4 1 167.07 186.40 2.71 o -2 4 1 4.52 13.37 0.44 o -1 4 1 827.98 807.82 18.72 o 0 4 1 245.55 223.74 3.99 o 1 4 1 214.21 237.20 2.88 o 2 4 1 219.80 220.36 7.64 o 3 4 1 166.63 171.40 1.14 o 4 4 1 0.01 0.15 0.22 o 5 4 1 6.46 5.97 0.26 o -6 5 1 104.57 104.15 1.73 o -5 5 1 149.34 154.59 2.31 o -4 5 1 17.71 16.10 0.32 o -3 5 1 25.49 17.31 0.36 o -2 5 1 0.27 0.20 0.23 o -1 5 1 33.65 39.05 1.04 o 0 5 1 409.03 395.84 5.23 o 1 5 1 409.62 381.41 12.92 o 2 5 1 30.59 28.26 0.55 o 3 5 1 60.22 61.14 0.61 o 4 5 1 6.35 7.37 0.27 o -5 6 1 109.04 113.00 2.00 o -4 6 1 9.20 10.85 0.38 o -3 6 1 364.95 364.49 3.36 o -2 6 1 82.58 72.76 1.46 o -1 6 1 18.46 20.47 0.31 o 0 6 1 4.01 5.36 0.24 o 1 6 1 9.54 8.43 0.28 o 2 6 1 7.19 8.52 0.40 o 3 6 1 3.98 4.95 0.23 o 4 6 1 13.21 13.55 0.38 o -5 7 1 25.81 27.37 0.69 o -4 7 1 329.08 318.64 5.54 o -3 7 1 179.90 194.89 1.93 o -2 7 1 177.45 189.14 3.90 o -1 7 1 66.35 60.49 1.22 o 0 7 1 514.30 505.96 14.72 o 1 7 1 424.19 414.30 7.91 o 2 7 1 45.58 46.48 0.77 o 3 7 1 4.07 4.24 0.23 o 4 7 1 14.50 14.02 0.47 o -5 8 1 12.13 11.96 0.55 o -4 8 1 12.20 13.75 0.26 o -3 8 1 3.41 2.61 0.21 o -2 8 1 266.97 252.26 5.01 o -1 8 1 276.80 273.65 5.21 o 0 8 1 27.77 26.33 0.74 o 1 8 1 21.85 19.02 0.59 o 2 8 1 75.67 79.69 2.84 o 3 8 1 34.95 34.83 0.46 o -5 9 1 201.36 212.37 2.36 o -4 9 1 39.51 40.27 1.25 o -3 9 1 7.65 9.32 0.31 o -2 9 1 52.35 54.25 1.42 o -1 9 1 255.85 263.84 8.77 o 0 9 1 372.48 379.10 9.59 o 1 9 1 26.90 26.79 0.84 o 2 9 1 24.57 25.11 0.40 o 3 9 1 17.44 16.66 0.32 o -4 10 1 4.89 5.51 0.34 o -3 10 1 77.57 72.55 0.45 o -2 10 1 262.72 261.19 6.65 o -1 10 1 57.10 59.29 1.69 o 0 10 1 78.58 82.52 3.11 o 1 10 1 16.26 16.92 0.63 o 2 10 1 63.03 59.98 1.58 o -4 11 1 29.81 29.82 0.62 o -3 11 1 0.00 0.34 0.27 o -2 11 1 6.66 6.07 0.24 o -1 11 1 67.38 66.55 2.12 o 0 11 1 122.90 119.65 2.92 o 1 11 1 27.20 25.79 0.81 o -3 12 1 27.93 32.08 0.76 o -2 12 1 86.54 87.01 1.87 o -1 12 1 0.02 0.25 0.21 o 0 12 1 128.09 121.06 5.30 o 0 -13 2 57.10 52.44 1.94 o 1 -13 2 5.02 5.08 0.22 o 2 -13 2 137.78 138.77 2.81 o -1 -12 2 35.95 34.15 0.96 o 0 -12 2 2.10 2.65 0.27 o 1 -12 2 66.00 65.25 1.71 o 2 -12 2 36.09 33.76 0.85 o 3 -12 2 357.40 380.21 8.75 o -2 -11 2 18.69 17.35 0.50 o -1 -11 2 163.08 159.88 2.99 o 0 -11 2 17.11 17.97 0.61 o 1 -11 2 3.56 4.07 0.20 o 2 -11 2 54.53 59.45 1.64 o 3 -11 2 0.59 0.85 0.32 o 4 -11 2 15.24 16.75 0.62 o -3 -10 2 49.66 49.55 1.09 o -2 -10 2 42.81 43.13 0.74 o -1 -10 2 23.86 24.36 0.67 o 0 -10 2 160.84 159.70 3.07 o 1 -10 2 847.53 831.21 21.29 o 2 -10 2 113.54 113.11 2.81 o 3 -10 2 29.99 31.71 0.37 o 4 -10 2 39.63 41.32 0.59 o -3 -9 2 16.30 17.79 0.27 o -2 -9 2 53.21 54.30 1.06 o -1 -9 2 23.60 21.20 0.75 o 0 -9 2 14.52 16.68 0.37 o 1 -9 2 740.91 752.93 16.20 o 2 -9 2 224.72 241.38 3.62 o 3 -9 2 158.27 169.09 2.09 o 4 -9 2 182.98 181.01 3.81 o 5 -9 2 120.93 121.71 1.33 o -4 -8 2 29.66 28.68 0.61 o -3 -8 2 153.57 158.57 1.65 o -2 -8 2 147.49 148.89 5.03 o -1 -8 2 113.61 108.88 2.74 o 0 -8 2 221.76 214.78 3.44 o 1 -8 2 1054.56 1082.40 20.18 o 2 -8 2 621.23 622.00 6.93 o 3 -8 2 470.26 480.17 6.11 o 4 -8 2 84.75 86.42 1.34 o 5 -8 2 7.92 7.50 0.25 o -4 -7 2 0.00 0.10 0.21 o -3 -7 2 32.81 31.49 0.71 o -2 -7 2 21.37 18.36 0.57 o -1 -7 2 203.08 194.82 3.43 o 0 -7 2 529.05 539.69 11.61 o 1 -7 2 7.79 14.03 1.32 o 2 -7 2 175.12 172.86 1.84 o 3 -7 2 32.39 33.25 0.60 o 4 -7 2 295.47 306.32 3.60 o 5 -7 2 15.49 15.80 0.44 o -4 -6 2 1.66 2.44 0.20 o -3 -6 2 6.10 6.92 0.23 o -2 -6 2 124.93 134.31 1.63 o -1 -6 2 56.20 66.40 0.80 o 0 -6 2 209.49 234.33 5.32 o 1 -6 2 389.71 407.93 7.99 o 2 -6 2 335.99 358.99 2.46 o 3 -6 2 1046.90 1064.03 14.67 o 4 -6 2 0.60 0.33 0.24 o 5 -6 2 47.21 44.17 1.00 o -5 -5 2 3.39 1.95 0.25 o -4 -5 2 13.50 13.96 0.35 o -3 -5 2 1.13 1.15 0.17 o -2 -5 2 62.78 57.18 0.85 o -1 -5 2 220.65 220.11 3.57 o 0 -5 2 84.22 100.96 1.34 o 1 -5 2 0.27 0.30 0.24 o 2 -5 2 836.05 904.10 8.91 o 3 -5 2 121.00 125.33 1.34 o 4 -5 2 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