#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:53:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181307 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/85/2238520.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_2238520_Fobs loop_ _publ_author_name 'Ishikawa, Yoshinobu' 'Motohashi, Yuya' _publ_section_title ; 6,8-Dichloro-4-oxochromene-3-carbaldehyde ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1416 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.548 _cell_angle_beta 92.227 _cell_angle_gamma 101.978 _cell_length_a 8.2881 _cell_length_b 8.3247 _cell_length_c 13.7064 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file ld2111Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3,6-Dichloro-3-formylchromone' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.35 _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 0 833.41 629.25 10.31 o 2 0 0 444.20 546.01 18.15 o 3 0 0 1442.43 1528.63 94.31 o 4 0 0 726.00 560.75 17.41 o 5 0 0 1285.36 1387.45 79.72 o 6 0 0 341.88 331.71 26.64 o 7 0 0 259.87 273.91 21.23 o 8 0 0 157.71 133.17 25.09 o 9 0 0 0.62 47.21 38.36 o 10 0 0 24.32 67.08 29.70 o -10 1 0 264.41 308.88 33.80 o -9 1 0 47.70 40.91 41.61 o -8 1 0 7.89 40.53 32.34 o -7 1 0 128.01 101.20 18.92 o -6 1 0 936.58 1030.66 90.05 o -5 1 0 2639.18 2612.57 164.33 o -4 1 0 4174.97 3911.32 231.31 o -3 1 0 400.90 408.14 13.68 o -2 1 0 650.88 759.55 15.89 o -1 1 0 0.11 37.52 6.26 o 0 1 0 33.76 195.45 11.84 o 1 1 0 894.25 696.89 15.67 o 2 1 0 7978.48 6110.85 273.04 o 3 1 0 9758.32 8682.79 363.82 o 4 1 0 3063.89 2943.40 85.46 o 5 1 0 130.51 163.99 16.03 o 6 1 0 1.97 28.43 21.61 o 7 1 0 86.41 141.07 18.64 o 8 1 0 391.30 347.62 28.34 o 9 1 0 406.28 397.33 33.56 o 10 1 0 18.93 15.63 45.33 o -10 2 0 25.46 50.04 44.91 o -9 2 0 203.27 242.32 30.13 o -8 2 0 303.24 302.29 25.56 o -7 2 0 987.36 1046.73 38.17 o -6 2 0 243.63 263.27 25.84 o -5 2 0 195.14 272.23 14.01 o -4 2 0 34.83 227.44 29.18 o -3 2 0 87.28 156.42 19.42 o -2 2 0 98818.21 112594.77 6972.69 o -1 2 0 1106.01 1199.92 28.69 o 0 2 0 1955.65 1737.33 17.18 o 1 2 0 3016.51 3256.55 169.79 o 2 2 0 475.29 463.84 27.82 o 3 2 0 278.33 693.04 57.97 o 4 2 0 56.54 -0.24 15.17 o 5 2 0 118.84 112.58 12.29 o 6 2 0 220.94 225.61 19.58 o 7 2 0 15.86 35.54 26.50 o 8 2 0 11.63 -19.63 36.10 o 9 2 0 47.09 71.88 29.98 o -10 3 0 10.86 60.72 41.52 o -9 3 0 18.20 -1.46 39.49 o -8 3 0 206.05 265.91 26.08 o -7 3 0 365.22 370.12 30.03 o -6 3 0 929.42 886.83 33.89 o -5 3 0 99.49 149.22 12.07 o -4 3 0 621.51 750.73 48.62 o -3 3 0 3.60 -11.89 11.89 o -2 3 0 91.66 110.30 18.95 o -1 3 0 670.54 743.15 57.85 o 0 3 0 3637.74 3325.42 68.77 o 1 3 0 10151.26 10226.11 361.96 o 2 3 0 4079.49 4098.00 178.40 o 3 3 0 0.20 -7.16 14.87 o 4 3 0 0.00 -15.58 15.58 o 5 3 0 8.22 22.08 23.72 o 6 3 0 163.03 178.40 19.49 o 7 3 0 186.56 129.59 26.08 o 8 3 0 88.98 64.25 43.21 o 9 3 0 134.32 146.53 32.24 o -10 4 0 98.58 103.32 31.49 o -9 4 0 290.22 352.28 33.33 o -8 4 0 14.80 47.68 34.60 o -7 4 0 11.21 19.44 24.81 o -6 4 0 62.94 154.77 17.37 o -5 4 0 0.33 14.46 19.56 o -4 4 0 14242.13 17096.93 1366.27 o -3 4 0 732.07 807.46 116.88 o -2 4 0 1056.51 1095.91 36.46 o -1 4 0 1326.36 1906.63 217.19 o 0 4 0 3.82 65.98 208.81 o 1 4 0 188.18 628.23 18.36 o 2 4 0 61.85 62.76 10.28 o 3 4 0 2.59 24.07 15.88 o 4 4 0 63.93 78.56 16.85 o 5 4 0 141.31 99.70 18.36 o 6 4 0 4.49 24.90 34.41 o 7 4 0 253.80 180.42 30.55 o 8 4 0 2.24 -23.54 44.58 o -10 5 0 49.42 82.56 31.11 o -9 5 0 29.35 11.39 40.95 o -8 5 0 119.18 160.23 26.08 o -7 5 0 6.78 11.34 26.22 o -6 5 0 265.98 324.04 29.09 o -5 5 0 13.87 31.35 16.43 o -4 5 0 122.56 112.10 12.51 o -3 5 0 294.13 302.06 33.07 o -2 5 0 468.04 488.73 33.16 o -1 5 0 2516.14 2989.08 259.43 o 0 5 0 2249.03 2365.41 31.79 o 1 5 0 87.51 83.22 11.28 o 2 5 0 3.92 -1.27 16.81 o 3 5 0 119.23 112.64 17.42 o 4 5 0 5.16 45.57 17.23 o 5 5 0 0.38 -35.12 35.12 o 6 5 0 170.46 161.36 27.77 o 7 5 0 84.61 86.28 29.80 o 8 5 0 1.32 42.60 45.71 o -10 6 0 4.25 32.39 47.50 o -9 6 0 0.05 -38.03 42.41 o -8 6 0 0.46 42.36 39.26 o -7 6 0 0.33 27.54 34.36 o -6 6 0 1240.41 1196.70 43.59 o -5 6 0 576.46 505.41 32.34 o -4 6 0 377.26 387.02 29.04 o -3 6 0 144.98 271.70 19.86 o -2 6 0 340.22 349.93 29.94 o -1 6 0 684.52 761.74 86.21 o 0 6 0 150.38 146.06 29.02 o 1 6 0 100.73 99.89 21.42 o 2 6 0 0.68 15.82 26.64 o 3 6 0 304.88 239.83 20.52 o 4 6 0 2.61 -14.31 33.99 o 5 6 0 409.64 313.07 30.55 o 6 6 0 7.50 13.65 31.07 o 7 6 0 4.55 51.45 31.68 o -9 7 0 2.55 41.05 48.15 o -8 7 0 64.35 139.71 32.06 o -7 7 0 11.86 -21.98 41.14 o -6 7 0 56.41 77.95 25.70 o -5 7 0 69.25 39.96 19.11 o -4 7 0 13.91 11.53 26.45 o -3 7 0 134.22 235.40 20.95 o -2 7 0 1067.00 1146.28 42.65 o -1 7 0 87.87 90.47 22.74 o 0 7 0 56.73 63.19 17.77 o 1 7 0 480.35 426.14 36.62 o 2 7 0 191.50 174.78 22.08 o 3 7 0 59.77 73.90 26.78 o 4 7 0 157.35 202.78 28.20 o 5 7 0 7.06 -30.46 39.68 o 6 7 0 71.09 122.39 32.57 o -8 8 0 20.07 25.89 32.67 o -7 8 0 280.86 252.35 33.66 o -6 8 0 92.60 55.26 39.40 o -5 8 0 1.57 11.58 38.50 o -4 8 0 387.71 333.97 29.75 o -3 8 0 488.71 437.11 38.50 o -2 8 0 60.11 73.67 23.16 o -1 8 0 64.56 133.59 24.10 o 0 8 0 0.08 99.70 25.32 o 1 8 0 197.31 240.16 25.56 o 2 8 0 0.61 -35.21 35.21 o 3 8 0 317.04 259.93 31.02 o 4 8 0 3.85 -28.90 47.78 o 5 8 0 0.05 -4.66 46.60 o -7 9 0 3.50 46.65 44.91 o -6 9 0 4.48 62.84 45.05 o -5 9 0 11.25 25.98 37.52 o -4 9 0 449.48 367.02 31.96 o -3 9 0 29.16 29.42 39.35 o -2 9 0 102.56 112.41 29.23 o -1 9 0 535.27 472.36 42.88 o 0 9 0 238.66 222.04 20.95 o 1 9 0 24.70 141.12 30.88 o 2 9 0 64.45 36.62 34.41 o 3 9 0 1.26 26.08 33.99 o -5 10 0 128.73 92.26 36.06 o -4 10 0 5.66 0.00 34.83 o -3 10 0 5.96 -13.04 31.02 o -2 10 0 5.54 24.99 31.77 o -1 10 0 21.61 47.40 35.40 o 0 10 0 0.14 -1.95 26.29 o 1 10 0 149.46 188.29 27.16 o -1 -10 1 75.61 117.82 25.70 o 0 -10 1 0.12 1.98 37.00 o 1 -10 1 111.68 134.15 24.15 o 2 -10 1 14.00 -10.78 33.37 o 3 -10 1 1.19 -34.50 34.50 o 4 -10 1 1.04 -2.54 34.03 o 5 -10 1 18.67 -24.90 48.67 o 6 -10 1 43.25 126.06 35.16 o -3 -9 1 97.92 138.58 25.28 o -2 -9 1 44.99 40.15 41.19 o -1 -9 1 43.68 61.62 42.13 o 0 -9 1 180.31 211.24 20.75 o 1 -9 1 111.90 67.22 28.05 o 2 -9 1 3.60 38.60 37.09 o 3 -9 1 0.20 -40.81 40.81 o 4 -9 1 295.39 345.46 30.27 o 5 -9 1 104.47 43.40 41.80 o 6 -9 1 197.92 162.49 35.16 o 7 -9 1 52.59 16.10 47.21 o -5 -8 1 135.61 189.98 35.54 o -4 -8 1 23.85 50.79 48.77 o -3 -8 1 72.08 82.19 28.43 o -2 -8 1 16.93 18.12 34.69 o -1 -8 1 0.95 0.56 32.86 o 0 -8 1 411.75 502.91 28.49 o 1 -8 1 6.70 34.55 35.87 o 2 -8 1 0.35 45.33 32.81 o 3 -8 1 257.26 233.05 25.14 o 4 -8 1 14.63 148.18 26.17 o 5 -8 1 281.62 269.67 28.62 o 6 -8 1 274.90 330.25 29.84 o 7 -8 1 221.27 335.81 34.83 o 8 -8 1 1244.87 1113.80 62.51 o -6 -7 1 164.55 235.92 33.99 o -5 -7 1 397.02 408.77 31.54 o -4 -7 1 116.61 90.75 26.92 o -3 -7 1 224.06 201.37 27.49 o -2 -7 1 518.05 678.06 36.34 o -1 -7 1 401.45 401.47 35.82 o 0 -7 1 43.52 109.62 15.99 o 1 -7 1 38.16 46.69 31.49 o 2 -7 1 739.01 700.09 38.13 o 3 -7 1 169.41 186.40 21.18 o 4 -7 1 789.35 802.33 35.96 o 5 -7 1 70.81 5.74 26.74 o 6 -7 1 9.18 27.49 34.93 o 7 -7 1 73.71 78.56 28.81 o 8 -7 1 373.21 376.85 33.61 o 9 -7 1 34.15 -3.86 46.74 o -7 -6 1 52.52 47.97 46.41 o -6 -6 1 18.21 12.66 43.12 o -5 -6 1 10.52 -1.74 38.17 o -4 -6 1 79.35 46.37 36.10 o -3 -6 1 331.07 429.39 31.63 o -2 -6 1 1806.67 1978.65 46.98 o -1 -6 1 109.48 141.40 21.98 o 0 -6 1 85.52 144.89 63.10 o 1 -6 1 1301.14 1300.60 117.40 o 2 -6 1 443.39 589.94 22.47 o 3 -6 1 736.86 662.34 31.87 o 4 -6 1 652.02 639.47 32.10 o 5 -6 1 186.12 382.41 31.02 o 6 -6 1 4035.44 3898.65 65.38 o 7 -6 1 14.44 -19.82 36.06 o 8 -6 1 5.16 28.53 40.48 o 9 -6 1 0.00 -3.95 43.12 o -8 -5 1 183.93 215.30 33.37 o -7 -5 1 419.03 476.36 35.30 o -6 -5 1 141.77 102.85 27.21 o -5 -5 1 410.46 496.75 33.75 o -4 -5 1 693.67 731.02 35.49 o -3 -5 1 605.73 655.00 32.10 o -2 -5 1 15.59 104.68 12.17 o -1 -5 1 83.23 64.67 11.66 o 0 -5 1 1619.21 1463.21 98.50 o 1 -5 1 36.45 225.81 28.69 o 2 -5 1 2340.04 2386.25 206.76 o 3 -5 1 25.27 31.43 12.35 o 4 -5 1 31.08 51.65 13.56 o 5 -5 1 70.63 75.50 17.18 o 6 -5 1 1085.18 1051.58 39.02 o 7 -5 1 165.48 144.04 20.66 o 8 -5 1 165.77 188.10 27.07 o 9 -5 1 297.55 217.94 32.86 o 10 -5 1 37.01 58.09 45.38 o -8 -4 1 16.25 52.01 30.97 o -7 -4 1 16.21 12.38 39.59 o -6 -4 1 125.59 123.66 25.70 o -5 -4 1 765.69 753.61 36.48 o -4 -4 1 2719.65 3010.88 52.96 o -3 -4 1 368.44 352.24 68.14 o -2 -4 1 606.57 652.60 35.00 o -1 -4 1 3065.11 2836.18 117.58 o 0 -4 1 1215.05 1072.33 29.37 o 1 -4 1 471.66 490.63 33.54 o 2 -4 1 809.24 817.20 45.19 o 3 -4 1 119.95 583.39 81.22 o 4 -4 1 9110.30 9573.07 639.68 o 5 -4 1 0.70 4.48 30.08 o 6 -4 1 150.73 132.32 17.60 o 7 -4 1 82.85 99.70 19.39 o 8 -4 1 2.66 38.65 34.50 o 9 -4 1 130.01 15.39 42.36 o 10 -4 1 5.68 -45.33 45.33 o -9 -3 1 142.13 158.77 33.19 o -8 -3 1 80.22 84.49 29.84 o -7 -3 1 275.33 308.41 26.92 o -6 -3 1 378.01 423.17 30.27 o -5 -3 1 343.87 435.36 30.27 o -4 -3 1 16.74 71.40 11.41 o -3 -3 1 72.19 71.53 16.40 o -2 -3 1 1672.69 1942.25 100.59 o -1 -3 1 423.39 739.26 36.69 o 0 -3 1 4412.61 3988.40 56.91 o 1 -3 1 0.65 -0.35 11.23 o 2 -3 1 3.69 102.72 11.81 o 3 -3 1 165.11 200.88 27.44 o 4 -3 1 2087.25 2184.30 84.47 o 5 -3 1 463.39 462.77 32.31 o 6 -3 1 529.50 577.76 30.69 o 7 -3 1 632.63 614.24 33.56 o 8 -3 1 183.74 163.15 25.65 o 9 -3 1 0.60 40.39 27.25 o 10 -3 1 0.96 -43.54 43.54 o -9 -2 1 49.46 66.32 28.62 o -8 -2 1 84.78 35.82 38.74 o -7 -2 1 570.71 647.47 35.96 o -6 -2 1 1342.56 1603.58 43.45 o -5 -2 1 381.79 364.78 20.01 o -4 -2 1 1056.42 948.35 22.03 o -3 -2 1 2332.89 2150.25 137.87 o -2 -2 1 619.68 620.04 48.30 o -1 -2 1 83.69 556.60 50.18 o 0 -2 1 179.41 222.13 15.06 o 1 -2 1 12.65 572.37 12.35 o 2 -2 1 10599.69 10387.32 602.73 o 3 -2 1 189.67 180.09 22.59 o 4 -2 1 1749.09 1523.01 68.51 o 5 -2 1 907.97 841.06 27.28 o 6 -2 1 0.34 50.41 16.52 o 7 -2 1 564.02 633.16 32.76 o 8 -2 1 27.94 -20.71 33.84 o 9 -2 1 3.31 -3.77 37.85 o 10 -2 1 94.68 19.25 45.94 o -10 -1 1 20.29 36.81 30.64 o -9 -1 1 61.12 58.42 29.37 o -8 -1 1 57.09 78.75 25.14 o -7 -1 1 41.10 90.75 18.64 o -6 -1 1 106.87 133.82 16.99 o -5 -1 1 67.92 87.37 11.20 o -4 -1 1 388.68 815.07 71.48 o -3 -1 1 1719.95 1437.55 59.47 o -2 -1 1 2341.80 1825.44 84.38 o -1 -1 1 16.21 -6.12 12.05 o 0 -1 1 460.47 474.91 9.70 o 1 -1 1 262.42 255.13 11.49 o 2 -1 1 2257.81 1988.41 88.82 o 3 -1 1 629.76 521.96 20.97 o 4 -1 1 764.29 773.49 17.98 o 5 -1 1 658.66 667.96 25.87 o 6 -1 1 633.54 642.34 31.07 o 7 -1 1 335.95 264.82 21.04 o 8 -1 1 28.48 65.57 23.77 o 9 -1 1 1.66 -41.52 41.52 o 10 -1 1 8.92 28.57 42.79 o -10 0 1 12.75 4.10 46.98 o -9 0 1 197.11 189.84 30.60 o -8 0 1 160.87 232.58 24.81 o -7 0 1 188.24 213.89 19.96 o -6 0 1 624.24 594.56 31.30 o -5 0 1 242.32 464.90 43.14 o -4 0 1 44.36 270.04 18.19 o -3 0 1 1236.91 1918.84 147.24 o -2 0 1 94.62 136.57 12.50 o -1 0 1 284.71 264.21 9.37 o 1 0 1 1972.49 1556.09 16.00 o 2 0 1 5335.42 4071.94 176.42 o 3 0 1 3435.90 2627.28 141.64 o 4 0 1 129.82 204.68 12.03 o 5 0 1 1285.98 1256.80 80.05 o 6 0 1 285.08 239.83 18.69 o 7 0 1 0.64 8.38 23.35 o 8 0 1 152.95 184.52 25.51 o 9 0 1 34.59 69.85 28.24 o 10 0 1 79.23 7.91 45.24 o -10 1 1 0.86 53.94 40.91 o -9 1 1 1.62 13.37 39.02 o -8 1 1 155.31 145.69 24.81 o -7 1 1 58.70 65.05 18.12 o -6 1 1 7.50 248.00 61.64 o -5 1 1 871.70 803.68 52.65 o -4 1 1 157.66 249.06 24.78 o -3 1 1 34.99 19.26 11.26 o -2 1 1 2009.79 1986.19 65.52 o -1 1 1 16.24 19.06 7.39 o 0 1 1 241.19 267.40 7.30 o 1 1 1 101.37 65.85 9.32 o 2 1 1 268.25 299.57 12.71 o 3 1 1 4.43 61.69 9.81 o 4 1 1 1155.83 1023.60 37.14 o 5 1 1 1907.44 1643.43 27.68 o 6 1 1 189.91 204.95 18.22 o 7 1 1 34.81 41.09 19.06 o 8 1 1 163.16 202.27 25.94 o 9 1 1 283.82 335.20 33.23 o 10 1 1 74.34 123.66 32.20 o -10 2 1 2.03 -43.96 43.96 o -9 2 1 47.50 20.10 40.15 o -8 2 1 181.04 201.84 24.95 o -7 2 1 97.80 235.83 19.49 o -6 2 1 632.00 726.50 31.40 o -5 2 1 1034.67 1443.41 119.02 o -4 2 1 50.73 292.57 24.76 o -3 2 1 343.63 361.65 46.51 o -2 2 1 5951.28 8150.02 505.76 o -1 2 1 2757.39 2837.98 141.61 o 0 2 1 3357.50 3327.02 136.91 o 1 2 1 3577.54 3010.17 130.44 o 2 2 1 960.20 892.30 31.75 o 3 2 1 1057.70 878.09 19.51 o 4 2 1 501.28 394.57 18.24 o 5 2 1 4.55 20.54 28.83 o 6 2 1 105.79 151.85 18.31 o 7 2 1 126.01 157.50 20.24 o 8 2 1 200.05 207.02 29.56 o 9 2 1 135.64 213.75 31.49 o -10 3 1 120.27 116.60 32.48 o -9 3 1 21.33 -40.10 40.10 o -8 3 1 5.14 47.78 24.10 o -7 3 1 132.55 153.78 19.35 o -6 3 1 0.98 142.49 17.89 o -5 3 1 43.82 18.14 17.79 o -4 3 1 2208.49 2278.18 164.70 o -3 3 1 1.79 57.68 12.40 o -2 3 1 68.54 95.28 23.28 o -1 3 1 26.91 70.13 10.54 o 0 3 1 1.39 124.93 114.83 o 1 3 1 1312.10 1248.65 61.40 o 2 3 1 970.56 845.05 54.18 o 3 3 1 2775.16 2470.27 80.66 o 4 3 1 269.33 237.35 14.86 o 5 3 1 253.72 336.75 26.97 o 6 3 1 440.21 505.92 32.01 o 7 3 1 391.74 324.65 28.38 o 8 3 1 52.66 -24.90 42.60 o 9 3 1 70.40 69.20 32.06 o -10 4 1 32.57 16.33 44.25 o -9 4 1 301.61 347.15 31.82 o -8 4 1 579.50 626.14 42.74 o -7 4 1 499.27 537.93 33.61 o -6 4 1 13.62 122.06 18.69 o -5 4 1 51.18 89.12 14.29 o -4 4 1 4238.19 6360.48 635.04 o -3 4 1 1137.13 1478.15 113.65 o -2 4 1 475.84 632.61 59.12 o -1 4 1 959.21 1041.24 94.78 o 0 4 1 1548.88 1574.96 34.46 o 1 4 1 110.74 144.12 10.68 o 2 4 1 152.53 136.91 11.41 o 3 4 1 7.49 34.41 12.70 o 4 4 1 44.75 65.24 16.52 o 5 4 1 254.82 291.75 20.81 o 6 4 1 277.84 234.32 27.35 o 7 4 1 104.59 -21.09 43.92 o 8 4 1 16.72 60.63 43.92 o -10 5 1 5.93 39.78 43.87 o -9 5 1 3.24 34.60 42.41 o -8 5 1 4.49 83.60 26.03 o -7 5 1 38.50 70.84 19.30 o -6 5 1 1661.16 1449.61 44.76 o -5 5 1 1.33 58.27 16.62 o -4 5 1 63.12 33.41 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