#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180908 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104977.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_2104977_Fobs loop_ _publ_author_name 'Solanko, Katarzyna A.' 'Bond, Andrew D.' _publ_section_title ; Intermolecular interactions and unexpected isostructurality in the crystal structures of the dichlorobenzaldehyde isomers ; _journal_coeditor_code GP5044 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 437 _journal_page_last 445 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.546 _cell_angle_gamma 90.000 _cell_length_a 3.7785 _cell_length_b 31.3531 _cell_length_c 12.0582 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8201 _cod_data_source_file gp50446sup5.hkl _cod_data_source_block 6 #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.28 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 12.84 143.37 36.40 o 4 0 0 1367.28 1492.25 165.63 o 1 1 0 12423.22 12266.63 174.47 o 2 1 0 2570.29 2516.42 56.18 o 3 1 0 124.16 38.79 57.85 o 4 1 0 598.02 617.29 100.30 o 1 2 0 185.86 373.56 48.11 o 2 2 0 290.73 327.39 25.32 o 3 2 0 125.37 0.64 56.81 o 4 2 0 21.19 97.53 92.34 o 1 3 0 2405.49 2417.82 30.66 o 2 3 0 1963.22 1918.12 37.50 o 3 3 0 9.41 -17.09 36.59 o 4 3 0 191.94 429.98 98.03 o 1 4 0 946.25 862.12 15.84 o 2 4 0 147.67 182.45 17.66 o 3 4 0 63.19 59.11 38.33 o 4 4 0 50.88 112.88 92.25 o 1 5 0 2430.41 2423.01 29.41 o 2 5 0 5083.29 4809.81 71.22 o 3 5 0 43.31 40.82 130.61 o 4 5 0 120.18 137.00 139.48 o 0 6 0 209.79 197.42 13.85 o 1 6 0 4060.14 3900.90 36.01 o 2 6 0 120.01 158.27 23.15 o 3 6 0 2747.75 2578.95 108.59 o 4 6 0 67.91 128.68 139.68 o 1 7 0 31.26 30.76 7.49 o 2 7 0 4701.34 4459.46 57.74 o 3 7 0 0.00 33.03 42.72 o 4 7 0 1.46 125.11 142.55 o 0 8 0 56577.36 52743.85 730.61 o 1 8 0 5.77 3.03 7.82 o 2 8 0 7.16 18.14 12.60 o 3 8 0 664.81 638.29 71.62 o 1 9 0 575.64 611.00 12.69 o 2 9 0 0.96 1.51 13.30 o 3 9 0 52.01 77.86 33.42 o 0 10 0 2445.78 2261.13 40.21 o 1 10 0 1329.64 1288.02 18.42 o 2 10 0 374.66 378.78 18.16 o 3 10 0 207.23 202.65 48.35 o 1 11 0 2608.58 2530.40 28.03 o 2 11 0 28.19 4.79 15.96 o 3 11 0 824.21 884.27 68.09 o 4 11 0 0.00 54.09 119.27 o 0 12 0 33358.99 32319.62 450.65 o 1 12 0 660.03 636.00 13.44 o 2 12 0 300.68 342.74 25.54 o 3 12 0 143.53 163.37 47.64 o 4 12 0 859.71 670.14 137.20 o 1 13 0 0.23 11.33 10.92 o 2 13 0 2468.59 2416.99 46.33 o 3 13 0 0.94 -1.66 47.73 o 4 13 0 218.67 201.39 133.53 o 0 14 0 3856.61 3646.05 69.49 o 1 14 0 1133.76 1170.53 19.13 o 2 14 0 91.29 106.55 21.15 o 3 14 0 1792.61 1714.34 90.17 o 4 14 0 16.42 11.59 137.69 o 1 15 0 181.00 198.55 12.59 o 2 15 0 4123.61 3914.89 52.00 o 3 15 0 60.62 1.66 42.91 o 4 15 0 333.39 276.18 148.99 o 0 16 0 15334.54 15559.19 244.68 o 1 16 0 71.88 83.67 13.80 o 2 16 0 174.35 198.94 20.12 o 3 16 0 238.97 371.90 72.26 o 4 16 0 812.50 512.84 162.76 o 1 17 0 10.26 33.48 14.11 o 2 17 0 1442.58 1403.33 30.99 o 3 17 0 0.07 -41.78 56.63 o 4 17 0 94.35 70.93 162.66 o 0 18 0 1775.09 1720.84 46.77 o 1 18 0 2447.35 2449.43 40.79 o 2 18 0 114.56 102.14 21.76 o 3 18 0 107.68 112.94 53.79 o 1 19 0 632.90 602.53 27.22 o 2 19 0 170.94 208.23 24.47 o 3 19 0 133.85 80.68 56.58 o 0 20 0 6038.98 5745.87 129.02 o 1 20 0 56.26 48.97 17.62 o 2 20 0 14.13 38.85 24.47 o 3 20 0 1060.00 1114.60 72.30 o 1 21 0 544.26 521.02 37.05 o 2 21 0 0.04 -9.53 26.52 o 3 21 0 407.33 339.28 93.41 o 0 22 0 5776.10 5502.77 116.92 o 1 22 0 17.98 25.16 21.76 o 2 22 0 89.60 120.81 33.54 o 3 22 0 2436.72 2438.77 146.91 o 1 23 0 244.93 216.85 28.53 o 2 23 0 1636.10 1680.66 66.65 o 3 23 0 282.88 295.10 102.73 o 0 24 0 326.82 310.07 49.57 o 1 24 0 471.31 424.04 33.49 o 2 24 0 1204.95 1214.73 63.91 o 3 24 0 282.28 388.81 110.25 o 1 25 0 111.48 102.54 32.64 o 2 25 0 2357.94 2357.53 83.87 o 3 25 0 374.45 348.69 114.91 o 0 26 0 23.60 19.11 51.56 o 1 26 0 739.80 808.08 59.81 o 2 26 0 6.08 41.23 53.76 o 3 26 0 57.66 188.12 117.88 o 1 27 0 349.11 332.67 64.36 o 2 27 0 306.39 358.16 60.00 o 3 27 0 377.24 250.33 128.38 o 0 28 0 3285.82 3275.22 147.65 o 1 28 0 87.86 69.73 45.45 o 2 28 0 230.11 193.06 61.29 o 3 28 0 566.76 584.06 140.96 o 1 29 0 82.59 67.53 58.15 o 2 29 0 592.23 653.51 70.51 o 0 30 0 5976.98 5699.09 180.30 o 1 30 0 439.63 447.12 54.17 o 2 30 0 6.84 -1.50 65.87 o 1 31 0 300.08 329.80 88.19 o 2 31 0 137.52 157.58 89.26 o 0 32 0 1159.96 1117.10 94.07 o 1 32 0 9.98 -26.80 56.60 o 2 32 0 62.41 31.86 72.94 o 1 33 0 146.59 195.52 61.44 o 2 33 0 461.77 404.81 81.40 o 0 34 0 979.03 963.42 100.12 o 1 34 0 195.18 117.29 64.58 o 2 34 0 0.16 -71.43 98.97 o 1 35 0 108.06 64.38 69.50 o 0 36 0 248.69 198.74 97.54 o 1 36 0 23.87 9.72 72.29 o 1 37 0 2.67 69.70 126.40 o 0 38 0 2078.61 1899.09 197.82 o -3 0 1 217.89 296.28 71.87 o -1 0 1 147.69 203.48 18.22 o 1 0 1 726.02 869.41 30.76 o 3 0 1 3679.06 3235.12 182.07 o -4 1 1 261.75 145.41 89.79 o -3 1 1 108.02 100.22 29.93 o -2 1 1 582.77 613.91 20.77 o -1 1 1 1501.21 1497.39 21.78 o 1 1 1 167.87 266.51 23.85 o 2 1 1 420.27 490.99 28.56 o 3 1 1 41.11 142.70 63.04 o -4 2 1 574.24 602.88 98.29 o -3 2 1 15.60 -19.46 29.11 o -2 2 1 359.80 430.10 15.99 o -1 2 1 52.32 211.25 50.27 o 1 2 1 18811.70 18655.20 222.02 o 2 2 1 773.82 781.70 26.45 o 3 2 1 107.25 210.90 63.18 o -4 3 1 980.57 1014.39 176.33 o -3 3 1 260.87 244.64 31.78 o -2 3 1 1088.05 1091.94 23.44 o -1 3 1 18624.03 18013.56 191.99 o 1 3 1 4864.30 4931.52 58.83 o 2 3 1 2773.75 2565.41 42.84 o 3 3 1 1347.55 1428.00 143.39 o -4 4 1 113.68 276.08 90.24 o -3 4 1 0.91 43.96 40.05 o -2 4 1 3346.88 3233.61 47.27 o -1 4 1 283.81 304.50 24.83 o 1 4 1 967.47 1006.28 16.70 o 2 4 1 1517.16 1574.70 31.05 o 3 4 1 26.06 20.90 43.01 o -4 5 1 13.39 11.34 89.83 o -3 5 1 74.47 70.07 31.34 o -2 5 1 1158.98 1126.99 25.24 o -1 5 1 16840.91 16460.57 167.66 o 0 5 1 993.87 903.76 14.81 o 1 5 1 2252.27 2216.42 25.48 o 2 5 1 678.17 682.33 24.22 o 3 5 1 2103.10 2092.96 110.50 o -4 6 1 782.92 645.50 99.01 o -3 6 1 90.22 114.85 51.57 o -2 6 1 29.53 28.39 12.63 o -1 6 1 208.29 282.13 12.23 o 0 6 1 25.31 21.70 9.38 o 1 6 1 5953.09 5848.08 60.24 o 2 6 1 2108.55 1928.14 36.80 o 3 6 1 768.34 836.57 70.43 o 4 6 1 322.73 332.25 91.83 o -4 7 1 30.40 64.52 93.45 o -3 7 1 32.98 59.56 32.89 o -2 7 1 16.23 19.58 13.32 o -1 7 1 102.66 137.69 11.40 o 0 7 1 933.39 906.80 17.98 o 1 7 1 381.69 380.63 9.50 o 2 7 1 438.10 517.27 22.71 o 3 7 1 1075.01 1131.07 80.34 o 4 7 1 0.25 99.85 94.11 o -4 8 1 990.66 990.11 108.08 o -3 8 1 179.15 145.11 34.45 o -2 8 1 243.18 217.09 15.93 o -1 8 1 3.24 -1.84 9.75 o 0 8 1 60.15 76.92 11.63 o 1 8 1 137.11 122.20 9.24 o 2 8 1 1881.44 1773.49 28.71 o 3 8 1 1964.02 1773.08 107.68 o 4 8 1 47.50 37.54 97.38 o -4 9 1 745.60 715.95 105.90 o -3 9 1 780.04 716.58 49.79 o -2 9 1 158.38 160.69 18.02 o -1 9 1 4978.59 4561.36 49.33 o 0 9 1 713.93 713.46 18.00 o 1 9 1 1131.50 1141.83 18.40 o 2 9 1 2489.61 2539.11 36.31 o 3 9 1 1370.94 1285.81 68.45 o 4 9 1 309.33 254.68 107.28 o -4 10 1 3.69 -11.32 97.68 o -3 10 1 23.01 -28.06 61.42 o -2 10 1 1069.22 1030.43 43.04 o -1 10 1 36.43 63.42 10.63 o 0 10 1 27.21 28.67 10.66 o 1 10 1 11993.43 11308.32 105.52 o 2 10 1 273.67 291.36 19.44 o 3 10 1 1763.76 1614.19 118.28 o 4 10 1 149.76 133.43 111.44 o -4 11 1 1356.91 1268.03 118.28 o -3 11 1 639.88 677.61 56.52 o -2 11 1 996.86 1001.69 26.57 o -1 11 1 2495.10 2448.61 36.41 o 0 11 1 1622.02 1561.10 28.32 o 1 11 1 978.74 978.87 15.84 o 2 11 1 5904.65 5764.37 73.65 o 3 11 1 744.93 622.59 96.19 o 4 11 1 70.27 113.13 117.19 o -4 12 1 288.20 439.06 176.58 o -3 12 1 5.43 14.68 48.32 o -2 12 1 1093.31 1030.75 25.91 o -1 12 1 1.06 13.04 11.22 o 0 12 1 3.00 -10.24 12.66 o 1 12 1 3890.97 3711.37 39.65 o 2 12 1 33.04 72.37 17.45 o 3 12 1 657.67 690.12 60.89 o 4 12 1 747.93 649.34 132.94 o -4 13 1 0.27 84.85 103.63 o -3 13 1 432.59 379.09 33.40 o -2 13 1 21.11 38.99 17.65 o -1 13 1 8363.83 8296.59 82.57 o 0 13 1 1684.82 1713.63 26.30 o 1 13 1 203.40 207.19 12.37 o 2 13 1 453.79 493.15 21.41 o 3 13 1 696.20 751.37 105.99 o 4 13 1 198.32 84.70 128.48 o -4 14 1 743.91 708.65 155.67 o -3 14 1 345.22 370.61 41.93 o -2 14 1 59.54 42.52 17.91 o -1 14 1 1009.36 1096.07 19.71 o 0 14 1 118.37 151.15 13.72 o 1 14 1 588.51 678.79 16.09 o 2 14 1 998.91 1012.45 26.62 o 3 14 1 746.34 777.53 113.03 o 4 14 1 624.14 729.48 147.40 o -4 15 1 560.76 422.51 93.58 o -3 15 1 8.08 -5.63 40.34 o -2 15 1 13.11 -0.48 17.93 o -1 15 1 1.43 -1.60 13.93 o 0 15 1 2207.23 2390.93 37.51 o 1 15 1 2238.63 2216.40 29.23 o 2 15 1 139.31 142.41 23.40 o 3 15 1 607.82 655.20 57.42 o 4 15 1 32.80 23.68 142.25 o -4 16 1 518.42 389.97 97.80 o -3 16 1 20.19 14.86 42.69 o -2 16 1 2054.54 2031.91 36.47 o -1 16 1 298.82 292.85 17.68 o 0 16 1 449.09 537.70 17.99 o 1 16 1 839.84 880.34 20.82 o 2 16 1 2344.32 2389.33 40.26 o 3 16 1 814.10 824.60 65.22 o 4 16 1 47.89 62.41 149.68 o -4 17 1 28.88 20.01 116.10 o -3 17 1 289.94 323.56 46.85 o -2 17 1 292.03 285.26 21.36 o -1 17 1 1784.93 1624.51 31.26 o 0 17 1 1625.97 1702.15 29.10 o 1 17 1 568.06 544.12 18.74 o 2 17 1 191.20 243.90 20.84 o 3 17 1 4472.45 4393.57 153.49 o 4 17 1 121.25 60.23 159.49 o -4 18 1 276.12 299.96 128.28 o -3 18 1 5.79 -15.47 45.73 o -2 18 1 1904.13 1822.06 37.45 o -1 18 1 253.98 319.86 19.54 o 0 18 1 93.49 103.11 14.86 o 1 18 1 8146.84 8006.04 89.99 o 2 18 1 245.60 265.21 22.40 o 3 18 1 90.15 196.11 74.59 o -3 19 1 4.60 -3.63 48.73 o -2 19 1 662.28 647.73 27.61 o -1 19 1 43.43 36.26 19.01 o 0 19 1 3.25 18.76 15.57 o 1 19 1 16.28 46.21 16.81 o 2 19 1 2546.69 2534.67 45.54 o 3 19 1 90.66 191.28 67.56 o -3 20 1 10.10 33.26 59.26 o -2 20 1 1088.15 1085.78 34.15 o -1 20 1 274.51 275.83 29.25 o 0 20 1 190.84 165.30 22.43 o 1 20 1 2989.99 2829.19 43.82 o 2 20 1 415.23 429.84 25.98 o 3 20 1 910.69 999.84 84.54 o -3 21 1 226.03 255.44 63.70 o -2 21 1 125.13 104.25 31.26 o -1 21 1 230.56 322.09 30.75 o 0 21 1 456.47 473.39 22.10 o 1 21 1 16.36 73.24 22.22 o 2 21 1 253.30 287.69 30.27 o 3 21 1 663.94 814.87 103.02 o -3 22 1 353.98 290.88 115.26 o -2 22 1 320.19 345.39 34.69 o -1 22 1 4.02 -26.50 26.50 o 0 22 1 288.48 291.60 22.53 o 1 22 1 581.42 591.91 45.51 o 2 22 1 877.18 860.71 39.72 o 3 22 1 1875.44 2031.53 136.31 o -3 23 1 208.87 137.28 79.99 o -2 23 1 157.34 145.13 34.98 o -1 23 1 27.62 24.46 29.32 o 0 23 1 10.26 43.91 29.20 o 1 23 1 1408.42 1360.44 42.36 o 2 23 1 465.81 434.18 48.56 o 3 23 1 841.62 711.55 110.75 o -3 24 1 120.56 100.79 83.64 o -2 24 1 281.08 310.33 42.66 o -1 24 1 49.43 30.93 31.53 o 0 24 1 107.17 79.02 32.98 o 1 24 1 2436.30 2329.79 54.60 o 2 24 1 1577.71 1630.50 58.94 o 3 24 1 52.77 81.53 104.61 o -3 25 1 498.13 586.61 94.65 o -2 25 1 54.50 77.85 53.01 o -1 25 1 1912.54 1927.35 54.22 o 0 25 1 128.60 116.53 34.58 o 1 25 1 769.68 760.63 35.28 o 2 25 1 92.07 89.63 51.04 o 3 25 1 1926.79 1906.72 148.10 o -3 26 1 43.05 73.50 117.09 o -2 26 1 1164.99 1276.25 81.36 o -1 26 1 177.05 203.69 43.43 o 0 26 1 496.55 416.03 39.39 o 1 26 1 392.41 351.12 35.83 o 2 26 1 58.58 80.09 53.31 o 3 26 1 36.70 41.61 116.59 o -3 27 1 23.95 -34.18 123.53 o -2 27 1 687.95 648.43 63.13 o -1 27 1 554.82 575.60 50.48 o 0 27 1 4.56 23.30 40.11 o 1 27 1 35.77 27.36 39.48 o 2 27 1 2079.49 2198.53 85.59 o 3 27 1 2.23 -60.82 124.22 o -3 28 1 185.78 209.81 134.62 o -2 28 1 73.15 73.24 59.52 o -1 28 1 450.37 481.03 50.71 o 0 28 1 696.76 612.15 51.06 o 1 28 1 911.42 895.34 55.76 o 2 28 1 190.32 215.51 60.76 o 3 28 1 511.39 623.19 141.85 o -2 29 1 3.62 21.42 64.13 o -1 29 1 285.90 246.14 50.56 o 0 29 1 110.95 218.32 48.78 o 1 29 1 27.85 -37.57 47.88 o 2 29 1 2.23 2.24 62.35 o -2 30 1 293.29 363.27 69.94 o -1 30 1 186.77 139.46 52.87 o 0 30 1 35.09 -10.22 48.41 o 1 30 1 541.26 576.52 56.76 o 2 30 1 44.84 59.09 66.23 o -2 31 1 269.54 227.67 70.78 o -1 31 1 3.85 -12.66 53.88 o 0 31 1 134.58 61.69 51.55 o 1 31 1 0.29 -39.56 54.34 o 2 31 1 225.19 245.71 71.90 o -2 32 1 0.33 86.61 73.82 o -1 32 1 45.40 41.15 57.42 o 0 32 1 31.42 11.90 55.12 o 1 32 1 1846.76 1822.66 77.70 o 2 32 1 59.95 135.99 77.72 o -2 33 1 117.96 86.09 79.96 o -1 33 1 1402.88 1255.81 73.76 o 0 33 1 22.56 85.02 58.67 o 1 33 1 410.06 336.77 64.08 o 2 33 1 184.19 290.49 81.08 o -2 34 1 138.87 177.41 105.36 o -1 34 1 0.69 55.50 65.33 o 0 34 1 568.16 642.36 83.10 o 1 34 1 173.14 130.65 64.58 o 2 34 1 250.87 205.92 103.82 o -1 35 1 282.10 254.82 70.73 o 0 35 1 187.41 76.48 65.51 o 1 35 1 226.08 218.10 70.85 o -1 36 1 116.84 46.70 73.06 o 0 36 1 40.23 -68.06 68.06 o 1 36 1 6.06 24.88 82.16 o -1 37 1 123.01 197.04 130.07 o 0 37 1 74.40 82.36 73.61 o 1 37 1 287.71 313.85 115.32 o 0 38 1 39.75 -91.89 111.31 o -4 0 2 163.56 99.06 128.28 o -2 0 2 208.62 364.92 70.00 o 2 0 2 1213.53 1223.64 57.54 o -4 1 2 1.50 -46.21 90.00 o -3 1 2 3313.34 3239.43 81.50 o -2 1 2 7075.52 7312.62 100.45 o -1 1 2 2207.48 1942.40 41.22 o 1 1 2 1726.31 1827.40 27.23 o 2 1 2 278.50 371.91 39.58 o 3 1 2 3739.62 3233.53 162.95 o -4 2 2 23.36 72.61 90.53 o -3 2 2 52.26 152.30 57.99 o -2 2 2 295.91 321.45 18.83 o -1 2 2 97518.89 95904.69 1054.09 o 0 2 2 6.76 -2.26 7.52 o 1 2 2 2458.37 2457.45 29.87 o 2 2 2 287.20 282.88 31.66 o 3 2 2 63.31 161.47 74.10 o -4 3 2 236.81 213.75 139.03 o -3 3 2 226.32 280.04 44.91 o -2 3 2 3630.06 3591.57 47.94 o -1 3 2 2.44 48.58 17.74 o 0 3 2 2375.26 2312.62 31.38 o 1 3 2 3.14 23.98 7.94 o 2 3 2 310.50 332.65 18.38 o 3 3 2 57.04 -26.75 72.12 o -4 4 2 148.53 165.63 113.08 o -3 4 2 473.88 516.17 66.50 o -2 4 2 418.88 441.56 19.00 o -1 4 2 22.37 70.07 10.99 o 0 4 2 2971.97 2830.06 37.76 o 1 4 2 194.35 204.98 10.31 o 2 4 2 1954.47 2057.36 42.97 o 3 4 2 1008.88 868.96 53.52 o -4 5 2 274.21 263.12 93.38 o -3 5 2 551.36 586.07 39.47 o -2 5 2 8.13 71.77 14.98 o -1 5 2 211.23 231.35 13.29 o 0 5 2 434.06 432.61 12.87 o 1 5 2 7.00 15.69 8.05 o 2 5 2 815.45 842.43 24.37 o 3 5 2 0.18 -16.95 34.48 o -4 6 2 206.13 214.97 95.23 o -3 6 2 1706.26 1702.72 54.99 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