#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:02:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180908 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104975.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_2104975_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.091 _cell_angle_beta 85.728 _cell_angle_gamma 81.115 _cell_length_a 3.8150 _cell_length_b 7.8290 _cell_length_c 17.8950 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8371 _cod_data_source_file gp50443sup3.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.92 _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 19.43 21.79 1.83 o 2 0 0 812.65 796.35 14.90 o 3 0 0 1128.11 1123.49 30.69 o 4 0 0 144.22 165.40 31.68 o -4 1 0 136.57 145.69 27.29 o -3 1 0 178.78 178.70 8.94 o -2 1 0 91.96 97.33 4.82 o -1 1 0 1520.25 1516.90 28.53 o 1 1 0 940.59 943.80 13.66 o 2 1 0 97.40 109.60 3.67 o 3 1 0 9.92 11.80 5.54 o 4 1 0 4.11 -6.46 21.53 o -4 2 0 218.13 174.83 22.00 o -3 2 0 29.64 39.74 11.09 o -2 2 0 100.47 107.00 6.71 o -1 2 0 244.74 242.97 9.63 o 0 2 0 1310.25 1314.55 24.56 o 1 2 0 3.64 6.66 1.67 o 2 2 0 864.07 910.39 18.14 o 3 2 0 0.14 -2.09 7.57 o 4 2 0 0.69 -2.46 20.02 o -4 3 0 26.81 10.39 27.39 o -3 3 0 38.96 42.70 12.49 o -2 3 0 475.57 469.80 16.13 o -1 3 0 753.26 704.22 15.42 o 0 3 0 0.39 0.49 2.86 o 1 3 0 765.00 747.96 15.27 o 2 3 0 2420.28 2440.19 49.63 o 3 3 0 12.67 19.29 7.08 o 4 3 0 347.01 363.53 22.25 o -3 4 0 267.83 249.72 21.45 o -2 4 0 256.36 278.60 12.14 o -1 4 0 1292.91 1223.08 25.23 o 0 4 0 356.34 370.39 8.99 o 1 4 0 1262.21 1273.34 21.44 o 2 4 0 205.22 216.47 7.21 o 3 4 0 113.15 122.46 10.54 o 4 4 0 23.55 26.29 16.51 o -3 5 0 0.55 13.15 19.72 o -2 5 0 41.49 39.93 12.23 o -1 5 0 302.92 322.50 12.82 o 0 5 0 24.60 27.88 5.68 o 1 5 0 457.81 436.66 11.45 o 2 5 0 39.97 36.11 5.53 o 3 5 0 8.54 6.08 9.79 o 4 5 0 210.06 180.91 16.52 o -2 6 0 0.02 -15.18 15.18 o -1 6 0 23.03 27.08 11.68 o 0 6 0 124.82 129.51 8.30 o 1 6 0 15.70 17.27 6.48 o 2 6 0 192.75 195.89 11.78 o 3 6 0 3.10 20.94 15.99 o -2 7 0 48.41 30.67 27.20 o -1 7 0 151.75 163.08 15.24 o 0 7 0 98.29 106.91 13.33 o 1 7 0 381.10 404.79 15.87 o 2 7 0 170.74 155.55 13.43 o 3 7 0 224.92 240.11 22.59 o -1 8 0 0.33 -5.83 17.03 o 0 8 0 107.74 102.02 16.23 o 1 8 0 24.96 53.67 17.41 o 2 8 0 19.53 7.01 18.04 o 0 9 0 128.03 143.25 20.03 o 1 9 0 22.36 24.41 22.95 o -1 -9 1 171.79 136.89 35.65 o 0 -9 1 110.13 146.87 21.29 o -2 -8 1 19.42 24.24 17.77 o -1 -8 1 131.76 168.19 41.40 o 0 -8 1 48.43 42.36 15.41 o 1 -8 1 100.56 107.96 18.57 o -3 -7 1 24.13 26.40 27.28 o -2 -7 1 89.42 111.12 12.98 o -1 -7 1 1137.39 1091.60 30.12 o 0 -7 1 234.47 292.65 16.60 o 1 -7 1 74.04 81.44 14.78 o 2 -7 1 13.26 -1.55 21.46 o -3 -6 1 2.85 -0.86 16.14 o -2 -6 1 36.99 32.00 14.95 o -1 -6 1 1762.74 1722.18 34.34 o 0 -6 1 203.19 213.77 9.65 o 1 -6 1 693.09 671.72 23.73 o 2 -6 1 245.54 241.13 24.13 o -4 -5 1 68.57 78.81 15.86 o -3 -5 1 2.89 -2.78 10.29 o -2 -5 1 784.58 780.07 18.53 o -1 -5 1 975.46 974.53 20.48 o 0 -5 1 32.37 35.21 5.34 o 1 -5 1 579.44 562.08 18.49 o 2 -5 1 293.14 286.42 17.51 o 3 -5 1 34.69 32.08 19.80 o -4 -4 1 69.44 50.83 30.11 o -3 -4 1 33.59 44.66 14.19 o -2 -4 1 195.15 207.19 6.71 o -1 -4 1 138.96 149.65 5.72 o 0 -4 1 599.28 591.83 12.32 o 1 -4 1 757.67 746.66 17.00 o 2 -4 1 704.61 721.04 21.99 o 3 -4 1 365.69 427.59 26.28 o -4 -3 1 13.85 2.00 15.74 o -3 -3 1 12.28 13.54 7.53 o -2 -3 1 8.75 13.65 3.58 o -1 -3 1 4.42 10.44 2.76 o 0 -3 1 51.07 40.07 3.95 o 1 -3 1 508.18 488.74 14.70 o 2 -3 1 15.66 20.14 6.63 o 3 -3 1 219.96 242.62 23.24 o 4 -3 1 42.90 50.91 27.39 o -4 -2 1 285.21 250.59 27.98 o -3 -2 1 399.69 419.61 13.15 o -2 -2 1 590.36 628.31 10.80 o -1 -2 1 2599.37 2577.79 38.50 o 0 -2 1 5515.45 5508.13 109.69 o 1 -2 1 585.42 575.60 15.97 o 2 -2 1 916.09 897.05 20.85 o 3 -2 1 453.18 481.34 19.54 o 4 -2 1 51.49 35.59 21.76 o -4 -1 1 23.00 21.92 12.00 o -3 -1 1 66.39 62.16 7.89 o -2 -1 1 20.43 17.12 2.91 o -1 -1 1 1029.13 1088.36 16.63 o 1 -1 1 768.74 755.54 14.88 o 2 -1 1 81.15 88.10 4.70 o 3 -1 1 2.37 1.78 6.60 o 4 -1 1 0.16 3.56 16.07 o -4 0 1 34.79 18.10 15.61 o -3 0 1 13.63 8.82 6.33 o -2 0 1 23.06 22.85 3.92 o -1 0 1 1648.89 1678.18 25.16 o 1 0 1 668.98 635.01 12.16 o 2 0 1 14.62 10.37 3.57 o 3 0 1 85.37 93.59 11.34 o 4 0 1 0.09 -11.46 12.46 o -4 1 1 355.51 392.11 47.17 o -3 1 1 13.65 6.19 7.15 o -2 1 1 1216.22 1182.28 23.23 o -1 1 1 2398.86 2201.15 40.87 o 1 1 1 2146.90 2119.08 38.51 o 2 1 1 2060.40 2019.19 40.83 o 3 1 1 28.04 31.03 9.86 o 4 1 1 144.22 161.50 24.78 o -4 2 1 164.26 130.86 22.41 o -3 2 1 179.47 176.80 13.31 o -2 2 1 550.94 545.27 14.79 o -1 2 1 11.11 8.58 3.47 o 0 2 1 37.89 65.43 2.65 o 1 2 1 699.09 650.60 12.76 o 2 2 1 7.45 8.67 3.30 o 3 2 1 6.48 6.19 7.56 o 4 2 1 48.20 29.91 19.46 o -4 3 1 282.51 308.28 35.64 o -3 3 1 7.56 -0.53 12.38 o -2 3 1 276.20 272.74 10.45 o -1 3 1 772.54 801.02 17.09 o 0 3 1 250.27 268.30 6.61 o 1 3 1 199.94 182.27 4.47 o 2 3 1 111.16 105.20 5.06 o 3 3 1 27.03 29.48 6.86 o 4 3 1 39.80 51.98 15.20 o -3 4 1 183.43 163.15 19.19 o -2 4 1 191.18 206.64 11.81 o -1 4 1 10.60 3.36 4.61 o 0 4 1 2219.70 2267.59 39.50 o 1 4 1 803.89 802.52 15.29 o 2 4 1 430.64 421.16 15.00 o 3 4 1 390.85 406.43 16.50 o 4 4 1 9.89 11.81 15.50 o -3 5 1 403.22 419.26 29.06 o -2 5 1 264.81 286.12 16.81 o -1 5 1 126.40 137.39 8.61 o 0 5 1 1154.21 1114.42 23.00 o 1 5 1 317.09 326.21 9.24 o 2 5 1 518.44 518.52 18.48 o 3 5 1 50.53 59.20 14.90 o 4 5 1 0.24 -1.03 13.34 o -2 6 1 82.30 102.79 18.84 o -1 6 1 40.05 28.84 10.63 o 0 6 1 238.17 226.49 9.63 o 1 6 1 839.60 832.43 20.43 o 2 6 1 1207.38 1185.45 26.41 o 3 6 1 30.88 17.98 15.16 o -2 7 1 2.73 27.71 21.76 o -1 7 1 0.97 1.93 12.95 o 0 7 1 173.30 163.34 13.66 o 1 7 1 28.12 28.85 9.32 o 2 7 1 5.86 -2.85 10.16 o 3 7 1 20.55 20.47 17.70 o -1 8 1 67.42 84.00 17.82 o 0 8 1 66.76 76.95 15.66 o 1 8 1 94.78 105.55 19.79 o 2 8 1 354.22 345.81 20.45 o 0 9 1 7.42 21.90 23.48 o 1 9 1 12.39 -22.35 22.35 o -1 -9 2 42.35 33.17 23.57 o 0 -9 2 0.08 14.73 20.21 o -2 -8 2 164.33 203.80 22.38 o -1 -8 2 197.67 184.43 17.05 o 0 -8 2 24.76 20.75 14.97 o 1 -8 2 169.90 207.05 20.32 o -3 -7 2 0.37 -10.79 19.19 o -2 -7 2 3.37 15.26 12.18 o -1 -7 2 291.28 300.98 14.41 o 0 -7 2 8.31 8.05 14.88 o 1 -7 2 23.43 13.93 14.22 o 2 -7 2 78.25 95.97 22.38 o -3 -6 2 256.93 244.64 30.07 o -2 -6 2 57.62 57.65 8.65 o -1 -6 2 26.65 35.82 6.98 o 0 -6 2 791.15 809.56 19.35 o 1 -6 2 73.16 71.97 13.86 o 2 -6 2 135.60 149.95 20.71 o -4 -5 2 23.85 30.37 16.05 o -3 -5 2 136.68 140.79 12.64 o -2 -5 2 370.89 403.47 13.91 o -1 -5 2 1.16 6.81 4.80 o 0 -5 2 659.80 648.86 15.57 o 1 -5 2 456.07 435.80 20.06 o 2 -5 2 2.81 -7.39 11.77 o 3 -5 2 35.28 38.92 20.20 o -4 -4 2 242.41 242.85 22.29 o -3 -4 2 730.80 725.89 24.99 o -2 -4 2 108.08 122.12 5.91 o -1 -4 2 333.30 342.95 8.68 o 0 -4 2 937.23 897.02 23.31 o 1 -4 2 370.68 366.94 10.57 o 2 -4 2 36.12 38.75 8.51 o 3 -4 2 83.69 85.49 15.43 o -4 -3 2 10.48 1.75 16.76 o -3 -3 2 81.29 84.65 5.73 o -2 -3 2 10.73 8.04 3.73 o -1 -3 2 1024.80 1058.39 16.99 o 0 -3 2 0.21 14.08 3.39 o 1 -3 2 475.47 434.96 10.96 o 2 -3 2 252.44 252.60 18.45 o 3 -3 2 1.32 -2.42 11.49 o 4 -3 2 1.31 4.60 27.94 o -4 -2 2 26.97 -7.09 22.42 o -3 -2 2 9.10 11.78 5.70 o -2 -2 2 277.82 308.82 6.73 o -1 -2 2 43.48 52.54 2.76 o 0 -2 2 809.88 867.67 18.59 o 1 -2 2 333.05 320.31 8.18 o 2 -2 2 326.88 333.86 10.55 o 3 -2 2 10.09 10.68 10.37 o 4 -2 2 4.12 10.24 18.75 o -4 -1 2 575.69 629.99 36.85 o -3 -1 2 7.47 13.45 6.85 o -2 -1 2 2006.67 2004.62 30.54 o -1 -1 2 12844.68 12753.79 187.92 o 1 -1 2 15855.06 15050.17 271.96 o 2 -1 2 270.13 243.52 10.06 o 3 -1 2 20.05 14.67 7.32 o 4 -1 2 261.49 299.93 37.99 o -4 0 2 130.66 122.31 27.63 o -3 0 2 22.82 27.91 7.03 o -2 0 2 509.24 503.59 9.31 o -1 0 2 571.32 560.32 9.17 o 1 0 2 1894.52 1883.43 34.53 o 2 0 2 476.07 482.73 9.11 o 3 0 2 77.55 76.41 6.62 o 4 0 2 5.32 16.66 23.04 o -4 1 2 133.14 128.20 19.64 o -3 1 2 219.11 240.47 13.88 o -2 1 2 103.86 97.26 5.01 o -1 1 2 147.36 157.41 5.03 o 1 1 2 2306.31 2216.58 68.57 o 2 1 2 21.98 24.36 3.56 o 3 1 2 65.74 61.73 9.86 o 4 1 2 0.89 6.24 20.07 o -4 2 2 52.42 58.96 25.36 o -3 2 2 537.73 521.72 21.21 o -2 2 2 25.64 19.44 4.23 o -1 2 2 102.18 111.69 4.04 o 0 2 2 3171.38 3068.76 48.25 o 1 2 2 2007.82 1989.09 39.52 o 2 2 2 234.85 219.45 6.42 o 3 2 2 1883.85 1836.17 49.38 o 4 2 2 7.45 12.65 18.22 o -3 3 2 702.29 689.95 26.73 o -2 3 2 71.84 73.83 8.58 o -1 3 2 407.83 393.98 12.32 o 0 3 2 4825.13 4816.54 75.60 o 1 3 2 50.40 52.43 2.82 o 2 3 2 277.73 269.55 7.68 o 3 3 2 80.99 78.05 7.03 o 4 3 2 34.54 30.74 18.08 o -3 4 2 2.54 -0.80 16.25 o -2 4 2 12.78 14.07 6.64 o -1 4 2 114.97 118.17 5.90 o 0 4 2 1116.41 1093.08 20.25 o 1 4 2 2.24 0.40 2.88 o 2 4 2 222.48 239.23 10.23 o 3 4 2 400.61 384.49 15.50 o 4 4 2 21.59 8.10 15.00 o -3 5 2 0.05 9.37 29.40 o -2 5 2 46.48 54.52 10.55 o -1 5 2 9.55 -0.41 6.44 o 0 5 2 38.20 38.92 5.73 o 1 5 2 143.31 142.99 10.95 o 2 5 2 58.33 53.74 7.76 o 3 5 2 21.45 18.46 12.10 o 4 5 2 105.76 101.73 13.99 o -2 6 2 415.00 489.06 68.45 o -1 6 2 206.94 209.66 14.92 o 0 6 2 14.43 22.80 7.12 o 1 6 2 69.79 83.30 9.04 o 2 6 2 1090.43 1022.78 38.56 o 3 6 2 137.66 135.77 16.49 o -2 7 2 19.62 40.05 23.20 o -1 7 2 18.70 4.29 11.94 o 0 7 2 0.31 4.38 10.94 o 1 7 2 28.62 25.99 8.94 o 2 7 2 283.09 289.89 24.95 o 3 7 2 0.78 -3.06 16.71 o -1 8 2 77.92 59.19 19.33 o 0 8 2 7.75 9.67 13.54 o 1 8 2 57.98 62.28 18.08 o 2 8 2 352.94 352.45 18.41 o 0 9 2 171.44 176.35 26.46 o 1 9 2 58.51 61.39 23.04 o -1 -9 3 42.14 47.05 24.50 o 0 -9 3 181.13 193.43 23.51 o -2 -8 3 190.31 235.87 23.42 o -1 -8 3 78.75 76.99 16.10 o 0 -8 3 393.49 395.11 22.78 o 1 -8 3 25.87 28.26 17.80 o -3 -7 3 90.30 117.20 36.70 o -2 -7 3 195.71 212.41 19.22 o -1 -7 3 28.31 40.96 10.57 o 0 -7 3 1929.31 1887.60 67.08 o 1 -7 3 21.56 34.20 14.53 o 2 -7 3 15.26 26.01 20.99 o -3 -6 3 423.46 422.37 22.52 o -2 -6 3 109.37 133.54 10.54 o -1 -6 3 131.67 135.49 9.58 o 0 -6 3 615.62 605.35 27.62 o 1 -6 3 325.31 339.91 37.96 o 2 -6 3 1.72 12.75 16.38 o -4 -5 3 135.83 137.92 18.42 o -3 -5 3 17.32 10.23 8.22 o -2 -5 3 186.92 167.61 15.06 o -1 -5 3 639.74 628.89 14.22 o 0 -5 3 9.42 10.00 6.02 o 1 -5 3 790.51 774.63 22.81 o 2 -5 3 1096.07 1127.65 36.85 o 3 -5 3 140.95 159.25 23.12 o -4 -4 3 4.82 -8.83 18.06 o -3 -4 3 4.30 1.22 7.43 o -2 -4 3 8.09 3.93 5.00 o -1 -4 3 71.33 67.00 4.80 o 0 -4 3 158.32 154.86 7.14 o 1 -4 3 1.89 -0.29 5.83 o 2 -4 3 520.22 572.74 17.10 o 3 -4 3 22.03 20.66 13.76 o -4 -3 3 237.88 292.48 22.93 o -3 -3 3 128.34 130.33 7.32 o -2 -3 3 716.40 669.79 14.93 o -1 -3 3 4650.53 4873.63 72.81 o 0 -3 3 311.34 311.63 9.17 o 1 -3 3 2064.49 1960.52 37.54 o 2 -3 3 711.72 730.66 20.14 o 3 -3 3 62.35 62.20 12.59 o 4 -3 3 93.20 131.83 30.44 o -4 -2 3 23.48 29.12 11.65 o -3 -2 3 0.59 -0.82 6.99 o -2 -2 3 871.93 909.07 16.11 o -1 -2 3 142.23 141.03 4.37 o 0 -2 3 121.46 128.02 7.20 o 1 -2 3 1.92 2.56 3.25 o 2 -2 3 155.46 163.04 7.52 o 3 -2 3 86.23 80.32 11.21 o 4 -2 3 20.63 28.12 19.56 o -4 -1 3 99.34 91.99 16.13 o -3 -1 3 31.52 26.09 6.57 o -2 -1 3 119.41 117.85 4.65 o -1 -1 3 1090.23 1109.48 17.34 o 0 -1 3 156.37 165.91 4.58 o 1 -1 3 751.48 729.18 29.29 o 2 -1 3 603.69 609.31 14.50 o 3 -1 3 0.68 3.26 7.03 o 4 -1 3 24.24 33.92 15.88 o -4 0 3 46.03 61.39 20.50 o -3 0 3 919.22 888.82 21.49 o -2 0 3 531.93 516.53 10.16 o -1 0 3 965.56 936.13 15.73 o 1 0 3 8042.86 7936.90 143.77 o 2 0 3 1659.04 1635.81 28.25 o 3 0 3 775.79 739.39 32.48 o 4 0 3 18.98 22.71 22.80 o -4 1 3 87.14 117.78 20.67 o -3 1 3 581.55 608.66 22.68 o -2 1 3 80.79 83.87 6.16 o -1 1 3 159.15 155.73 5.25 o 0 1 3 675.64 669.14 11.88 o 1 1 3 50.86 53.69 5.55 o 2 1 3 172.68 169.29 6.06 o 3 1 3 3.77 -2.46 8.49 o 4 1 3 7.57 -10.84 19.06 o -4 2 3 8.91 6.55 24.59 o -3 2 3 435.27 408.98 18.99 o -2 2 3 13.61 17.52 6.03 o -1 2 3 130.95 134.99 5.46 o 0 2 3 333.36 308.95 7.24 o 1 2 3 41.07 44.49 3.46 o 2 2 3 74.40 67.03 4.35 o 3 2 3 240.92 241.48 12.37 o 4 2 3 1.93 -2.60 16.91 o -3 3 3 12.92 13.18 13.00 o -2 3 3 103.52 103.99 8.37 o -1 3 3 1642.74 1642.26 29.40 o 0 3 3 224.92 253.49 5.86 o 1 3 3 2075.90 2076.47 35.25 o 2 3 3 362.98 331.93 16.48 o 3 3 3 21.08 34.26 7.78 o 4 3 3 376.16 336.88 25.53 o -3 4 3 16.41 10.08 17.62 o -2 4 3 889.15 853.20 25.35 o -1 4 3 399.04 390.50 10.70 o 0 4 3 16.74 40.84 4.13 o 1 4 3 893.15 853.54 20.17 o 2 4 3 267.02 274.97 11.07 o 3 4 3 157.23 155.72 9.38 o 4 4 3 219.04 179.56 16.99 o -3 5 3 5.89 4.35 19.17 o -2 5 3 93.42 75.79 14.41 o -1 5 3 217.49 206.70 10.13 o 0 5 3 6.65 4.35 5.32 o 1 5 3 401.35 417.53 11.90 o 2 5 3 891.79 891.44 26.76 o 3 5 3 317.27 323.11 18.26 o 4 5 3 14.19 20.36 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