#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/81/2218181.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_2218181_Fobs loop_ _publ_author_name 'Azizul, Isha' 'Ng, Seik Weng' _publ_section_title ; 3,5-Dichlorosalicylaldehyde ; _journal_coeditor_code LH2606 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o917 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.185 _cell_angle_gamma 90.000 _cell_length_a 8.2823 _cell_length_b 13.7412 _cell_length_c 7.0973 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file lh2606Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 255.99 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 704.46 579.04 29.04 o 2 0 0 4660.35 4194.67 201.88 o 3 0 0 18538.66 17718.27 846.27 o 4 0 0 194.97 271.04 18.07 o 5 0 0 370.11 313.37 21.28 o 6 0 0 1848.29 1848.45 95.16 o 7 0 0 782.25 690.00 39.81 o 8 0 0 693.32 662.81 49.90 o 9 0 0 477.69 505.05 44.72 o 1 1 0 1348.51 1270.99 32.80 o 2 1 0 629.59 557.75 15.47 o 3 1 0 66.48 77.54 5.01 o 4 1 0 182.54 177.18 8.41 o 5 1 0 118.87 113.46 7.76 o 6 1 0 55.31 36.41 9.45 o 7 1 0 37.02 32.37 8.82 o 8 1 0 302.97 276.85 14.65 o 9 1 0 143.14 121.05 19.29 o 0 2 0 1120.16 1311.21 35.58 o 1 2 0 2010.59 1976.08 50.73 o 2 2 0 0.65 -0.87 2.23 o 3 2 0 11.21 8.62 2.36 o 4 2 0 1707.57 1673.67 49.86 o 5 2 0 18.44 12.40 4.26 o 6 2 0 103.39 111.16 8.71 o 7 2 0 479.58 464.16 50.23 o 8 2 0 147.34 106.66 16.01 o 9 2 0 92.21 60.88 21.17 o 1 3 0 63.12 89.59 5.29 o 2 3 0 14.94 23.26 3.26 o 3 3 0 202.81 195.09 8.01 o 4 3 0 315.51 317.43 13.39 o 5 3 0 87.06 99.11 7.16 o 6 3 0 583.45 584.46 36.04 o 7 3 0 0.02 -10.12 7.56 o 8 3 0 81.54 89.03 12.33 o 9 3 0 141.83 153.62 25.01 o 0 4 0 218.61 254.90 8.28 o 1 4 0 14.67 33.99 3.32 o 2 4 0 47.43 44.54 3.60 o 3 4 0 80.47 103.01 8.64 o 4 4 0 119.60 127.68 10.72 o 5 4 0 73.71 75.93 17.83 o 6 4 0 231.42 228.94 21.64 o 7 4 0 230.17 215.72 17.48 o 8 4 0 247.96 259.73 20.57 o 9 4 0 52.41 63.13 13.07 o 1 5 0 1840.66 2025.79 35.24 o 2 5 0 13583.62 14767.90 336.56 o 3 5 0 164.67 235.07 10.61 o 4 5 0 2208.48 2162.80 58.41 o 5 5 0 5333.96 5189.43 185.92 o 6 5 0 1364.81 1353.35 66.87 o 7 5 0 410.11 413.04 41.50 o 8 5 0 464.18 461.41 27.40 o 9 5 0 68.59 53.57 13.55 o 0 6 0 2256.57 2576.76 72.44 o 1 6 0 311.29 394.74 8.26 o 2 6 0 8.86 34.13 3.54 o 3 6 0 2986.66 3275.54 77.46 o 4 6 0 237.96 236.94 9.69 o 5 6 0 91.45 56.70 11.06 o 6 6 0 1698.05 1649.78 112.63 o 7 6 0 34.77 18.02 8.47 o 8 6 0 70.77 34.49 13.14 o 9 6 0 151.05 146.71 16.76 o 1 7 0 1849.75 2157.97 38.05 o 2 7 0 242.11 230.05 8.02 o 3 7 0 168.99 184.85 8.47 o 4 7 0 691.94 684.53 19.95 o 5 7 0 33.57 24.04 5.70 o 6 7 0 656.38 639.22 26.38 o 7 7 0 187.22 190.81 23.49 o 8 7 0 88.36 77.11 13.06 o 0 8 0 108.44 123.28 9.96 o 1 8 0 192.50 203.29 5.73 o 2 8 0 340.73 363.98 11.10 o 3 8 0 28.83 25.97 4.59 o 4 8 0 28.16 20.31 5.02 o 5 8 0 2.47 -2.19 4.89 o 6 8 0 186.17 198.59 15.13 o 7 8 0 11.57 10.75 8.46 o 8 8 0 56.47 40.60 11.03 o 1 9 0 67.28 87.82 6.56 o 2 9 0 0.32 -1.83 3.09 o 3 9 0 146.86 169.53 9.03 o 4 9 0 422.95 431.68 15.06 o 5 9 0 111.26 105.38 10.27 o 6 9 0 550.12 499.67 20.53 o 7 9 0 129.86 122.17 17.62 o 8 9 0 137.98 144.43 20.07 o 0 10 0 4594.80 5038.39 117.21 o 1 10 0 0.32 5.26 2.66 o 2 10 0 260.32 290.57 9.75 o 3 10 0 1230.50 1208.18 32.31 o 4 10 0 14.18 21.37 5.80 o 5 10 0 25.40 21.22 6.38 o 6 10 0 497.53 483.40 24.24 o 7 10 0 360.19 366.67 18.69 o 8 10 0 279.31 259.70 21.55 o 1 11 0 3128.32 3285.79 55.45 o 2 11 0 969.74 995.64 23.52 o 3 11 0 25.26 17.25 5.58 o 4 11 0 997.84 967.24 25.81 o 5 11 0 216.03 230.61 14.07 o 6 11 0 25.02 21.82 8.37 o 7 11 0 118.69 98.37 13.23 o 0 12 0 39.79 42.85 5.94 o 1 12 0 711.50 764.18 16.44 o 2 12 0 339.76 357.45 11.66 o 3 12 0 257.87 287.66 11.69 o 4 12 0 420.83 405.73 14.61 o 5 12 0 219.76 224.11 13.99 o 6 12 0 277.15 270.31 21.44 o 7 12 0 0.19 -1.88 10.49 o 1 13 0 190.82 205.74 9.11 o 2 13 0 470.68 485.86 14.52 o 3 13 0 171.05 160.92 10.15 o 4 13 0 630.74 660.40 20.36 o 5 13 0 299.98 264.04 17.58 o 6 13 0 5.65 -0.66 8.96 o 0 14 0 125.14 120.86 10.03 o 1 14 0 0.02 -5.38 4.49 o 2 14 0 290.73 297.30 11.32 o 3 14 0 0.65 -1.80 6.19 o 4 14 0 149.75 150.53 13.10 o 5 14 0 160.17 150.65 15.17 o 6 14 0 0.01 -2.04 9.47 o 1 15 0 7.13 15.69 6.26 o 2 15 0 172.66 194.97 10.44 o 3 15 0 1.27 -0.98 6.74 o 4 15 0 130.19 128.98 12.12 o 5 15 0 123.92 160.36 13.76 o 0 16 0 278.65 272.47 22.36 o 1 16 0 510.84 487.82 21.69 o 2 16 0 128.35 121.52 11.75 o 3 16 0 720.46 751.03 25.24 o 4 16 0 293.11 303.56 16.25 o 1 17 0 315.88 291.34 17.21 o 2 17 0 19.24 6.68 8.28 o -10 1 1 131.34 189.45 24.38 o -9 1 1 142.79 128.64 19.79 o -8 1 1 6.86 -4.16 7.09 o -7 1 1 227.32 219.03 9.36 o -6 1 1 12.25 9.91 4.89 o -5 1 1 293.70 279.11 8.49 o -4 1 1 236.43 216.48 8.46 o -3 1 1 136.66 125.07 3.99 o -2 1 1 1215.29 1083.06 19.18 o -1 1 1 89.30 87.28 2.97 o 0 1 1 838.80 827.10 18.33 o 1 1 1 460.15 449.58 36.19 o 2 1 1 1723.88 1675.54 157.40 o 3 1 1 227.41 235.61 26.53 o 4 1 1 172.90 142.04 10.64 o 5 1 1 964.29 869.01 28.93 o 6 1 1 13.11 11.31 5.91 o 7 1 1 408.74 367.99 22.15 o 8 1 1 409.13 403.64 26.90 o 9 1 1 9.76 -5.34 14.58 o -10 2 1 161.32 197.03 24.87 o -9 2 1 6.46 7.37 32.11 o -8 2 1 54.25 56.34 9.84 o -7 2 1 961.36 958.46 38.58 o -6 2 1 146.79 142.68 6.88 o -5 2 1 1293.16 1194.20 26.95 o -4 2 1 2202.43 1938.42 58.90 o -3 2 1 167.31 147.25 5.17 o -2 2 1 2533.20 2339.40 46.27 o -1 2 1 26.96 41.15 1.89 o 0 2 1 799.28 823.04 16.66 o 1 2 1 84.05 86.51 4.40 o 2 2 1 2213.17 2125.13 125.15 o 3 2 1 669.40 767.37 65.27 o 4 2 1 837.58 827.71 27.80 o 5 2 1 895.92 894.73 27.00 o 6 2 1 9.80 -0.74 5.04 o 7 2 1 78.28 103.93 19.05 o 8 2 1 98.85 95.51 24.65 o 9 2 1 16.97 13.88 15.33 o -10 3 1 4.35 15.80 24.50 o -9 3 1 520.19 570.56 33.78 o -8 3 1 326.26 322.90 17.45 o -7 3 1 70.21 64.29 14.34 o -6 3 1 1356.46 1252.25 32.52 o -5 3 1 963.57 840.67 22.45 o -4 3 1 20.95 9.45 3.83 o -3 3 1 3438.77 3033.74 70.77 o -2 3 1 7055.00 6777.75 153.78 o -1 3 1 124.87 130.29 5.28 o 0 3 1 9253.26 9956.97 206.59 o 1 3 1 3757.32 3928.26 124.87 o 2 3 1 818.77 782.96 44.93 o 3 3 1 1702.91 1617.17 79.65 o 4 3 1 1226.08 1215.59 40.41 o 5 3 1 10.90 8.40 4.70 o 6 3 1 510.46 541.12 46.53 o 7 3 1 449.04 487.66 53.78 o 8 3 1 18.54 21.00 10.68 o 9 3 1 72.14 69.70 26.17 o -9 4 1 0.01 -10.32 9.32 o -8 4 1 0.72 -9.83 7.93 o -7 4 1 201.08 190.57 19.18 o -6 4 1 79.26 72.88 8.65 o -5 4 1 175.74 158.75 10.40 o -4 4 1 206.42 193.34 7.95 o -3 4 1 1092.06 1033.02 23.99 o -2 4 1 1488.44 1479.62 32.69 o -1 4 1 137.16 163.90 4.95 o 0 4 1 3210.58 3626.45 65.82 o 1 4 1 687.78 764.48 24.27 o 2 4 1 647.56 746.92 41.75 o 3 4 1 531.15 528.78 19.18 o 4 4 1 21.38 18.67 6.55 o 5 4 1 424.56 399.53 21.58 o 6 4 1 3.42 8.10 15.35 o 7 4 1 19.93 17.37 10.13 o 8 4 1 31.05 23.53 11.34 o -9 5 1 86.55 98.05 13.96 o -8 5 1 261.59 258.49 23.01 o -7 5 1 203.13 201.52 13.09 o -6 5 1 396.62 380.86 15.54 o -5 5 1 208.97 189.77 10.30 o -4 5 1 446.83 413.01 13.32 o -3 5 1 433.71 446.88 13.08 o -2 5 1 179.21 160.43 6.98 o -1 5 1 9.53 6.79 1.92 o 0 5 1 551.96 589.21 11.42 o 1 5 1 142.64 157.19 5.63 o 2 5 1 406.03 502.00 22.32 o 3 5 1 295.99 330.30 15.75 o 4 5 1 224.78 238.92 13.71 o 5 5 1 258.51 276.28 26.62 o 6 5 1 287.34 291.25 19.32 o 7 5 1 55.78 37.11 17.77 o 8 5 1 57.11 17.13 10.58 o -9 6 1 122.58 105.56 16.47 o -8 6 1 100.44 104.51 13.02 o -7 6 1 150.99 148.58 11.76 o -6 6 1 499.82 468.21 20.61 o -5 6 1 92.58 91.92 9.44 o -4 6 1 1.91 1.35 3.39 o -3 6 1 194.76 207.95 7.58 o -2 6 1 121.08 126.08 5.11 o -1 6 1 13.37 30.07 2.60 o 0 6 1 110.20 129.93 4.40 o 1 6 1 832.00 964.31 24.19 o 2 6 1 3.04 7.89 2.72 o 3 6 1 797.19 827.07 24.94 o 4 6 1 1241.84 1311.34 37.85 o 5 6 1 209.86 211.52 13.52 o 6 6 1 661.00 607.46 47.22 o 7 6 1 363.23 404.51 32.76 o 8 6 1 80.53 50.29 13.73 o -9 7 1 140.96 145.08 14.48 o -8 7 1 229.28 205.78 16.95 o -7 7 1 353.63 335.39 15.92 o -6 7 1 0.20 -6.36 5.32 o -5 7 1 119.90 114.26 7.65 o -4 7 1 125.53 147.29 7.56 o -3 7 1 2.87 9.92 3.56 o -2 7 1 686.43 804.44 18.21 o -1 7 1 218.44 252.50 6.84 o 0 7 1 1495.90 1826.74 34.54 o 1 7 1 429.70 576.28 12.40 o 2 7 1 103.20 111.73 7.60 o 3 7 1 217.37 229.64 10.64 o 4 7 1 181.88 189.39 10.81 o 5 7 1 110.04 125.52 14.64 o 6 7 1 381.77 359.95 18.80 o 7 7 1 37.06 40.42 14.53 o 8 7 1 62.39 36.58 13.02 o -9 8 1 3.41 -4.68 9.60 o -8 8 1 313.12 317.28 17.18 o -7 8 1 477.89 465.97 17.99 o -6 8 1 257.75 230.87 10.76 o -5 8 1 444.66 428.00 13.88 o -4 8 1 2795.82 2782.47 62.03 o -3 8 1 596.20 598.57 16.27 o -2 8 1 1040.43 1125.52 24.70 o -1 8 1 4807.23 5364.16 97.74 o 0 8 1 481.45 523.65 11.81 o 1 8 1 1196.01 1299.78 26.61 o 2 8 1 3293.11 3722.12 92.61 o 3 8 1 215.45 223.27 10.89 o 4 8 1 638.42 663.28 22.37 o 5 8 1 654.07 647.79 26.33 o 6 8 1 177.05 186.83 14.89 o 7 8 1 55.60 50.58 10.65 o 8 8 1 133.80 116.70 23.28 o -8 9 1 22.00 13.73 9.86 o -7 9 1 12.36 -4.82 6.86 o -6 9 1 13.14 10.09 6.10 o -5 9 1 210.15 218.81 10.19 o -4 9 1 11.89 3.96 4.57 o -3 9 1 29.54 21.19 4.88 o -2 9 1 374.78 374.03 9.93 o -1 9 1 10.24 10.76 2.92 o 0 9 1 533.86 570.51 12.95 o 1 9 1 26.36 32.85 3.46 o 2 9 1 0.99 2.83 3.00 o 3 9 1 336.87 382.68 16.01 o 4 9 1 23.10 29.99 7.75 o 5 9 1 4.36 4.33 6.74 o 6 9 1 26.10 26.94 9.74 o 7 9 1 1.54 -9.59 8.85 o -8 10 1 346.72 338.46 18.63 o -7 10 1 297.54 309.68 15.29 o -6 10 1 189.16 178.57 10.84 o -5 10 1 774.13 772.06 21.73 o -4 10 1 778.95 748.96 20.69 o -3 10 1 507.09 511.06 15.29 o -2 10 1 1405.63 1505.94 32.78 o -1 10 1 923.22 1043.54 21.70 o 0 10 1 771.94 856.37 18.31 o 1 10 1 915.86 961.33 20.26 o 2 10 1 725.32 759.98 19.67 o 3 10 1 475.70 544.43 19.80 o 4 10 1 286.99 259.46 13.46 o 5 10 1 265.54 273.29 14.35 o 6 10 1 226.21 240.70 17.78 o 7 10 1 5.74 4.76 10.17 o -8 11 1 211.53 234.89 17.81 o -7 11 1 2.06 -5.58 8.01 o -6 11 1 2.39 -3.98 6.42 o -5 11 1 74.85 70.87 8.04 o -4 11 1 17.19 3.18 5.55 o -3 11 1 79.67 80.36 7.05 o -2 11 1 155.77 175.51 8.27 o -1 11 1 30.20 27.71 3.97 o 0 11 1 697.60 800.80 26.62 o 1 11 1 18.29 22.42 4.22 o 2 11 1 325.39 328.48 12.95 o 3 11 1 284.08 313.32 14.59 o 4 11 1 138.47 164.31 16.27 o 5 11 1 158.96 190.07 13.80 o 6 11 1 278.39 292.01 19.68 o 7 11 1 157.84 145.29 32.20 o -7 12 1 58.57 52.38 9.62 o -6 12 1 210.61 202.29 12.33 o -5 12 1 198.62 178.16 11.13 o -4 12 1 7.09 -8.04 5.36 o -3 12 1 28.10 21.78 5.44 o -2 12 1 841.22 853.76 21.03 o -1 12 1 1007.18 1088.71 24.73 o 0 12 1 215.93 241.97 7.88 o 1 12 1 393.66 383.16 10.85 o 2 12 1 17.37 11.94 5.76 o 3 12 1 0.18 1.04 6.66 o 4 12 1 721.45 719.86 25.75 o 5 12 1 28.31 20.32 8.65 o 6 12 1 595.97 638.94 25.81 o -7 13 1 40.13 40.60 10.95 o -6 13 1 740.36 712.45 22.49 o -5 13 1 218.23 243.50 13.10 o -4 13 1 77.41 86.00 8.61 o -3 13 1 839.98 848.29 23.46 o -2 13 1 260.25 271.86 10.31 o -1 13 1 2.29 -1.52 4.01 o 0 13 1 536.80 571.62 14.46 o 1 13 1 662.12 690.08 19.85 o 2 13 1 9.73 -0.49 5.58 o 3 13 1 466.24 495.75 18.37 o 4 13 1 623.53 625.38 38.48 o 5 13 1 1.44 -2.42 8.44 o 6 13 1 291.64 311.90 27.80 o -6 14 1 5.35 -2.40 8.19 o -5 14 1 63.64 40.94 8.70 o -4 14 1 0.12 -9.65 6.43 o -3 14 1 0.12 -2.10 5.37 o -2 14 1 5.52 1.43 5.00 o -1 14 1 0.14 2.52 4.53 o 0 14 1 59.57 60.08 6.21 o 1 14 1 2.73 5.35 5.60 o 2 14 1 6.47 1.56 6.08 o 3 14 1 147.31 149.78 14.28 o 4 14 1 4.38 -2.90 8.10 o 5 14 1 8.42 1.15 9.12 o -5 15 1 636.45 635.05 21.29 o -4 15 1 9.34 11.04 7.73 o -3 15 1 1076.45 1062.82 28.74 o -2 15 1 1120.86 1100.70 27.00 o -1 15 1 19.25 10.87 6.06 o 0 15 1 1519.45 1492.13 46.34 o 1 15 1 789.69 806.23 23.20 o 2 15 1 24.74 15.90 7.31 o 3 15 1 877.81 949.36 39.15 o 4 15 1 344.22 360.51 17.16 o -4 16 1 205.94 246.59 16.87 o -3 16 1 24.99 23.15 7.95 o -2 16 1 469.67 461.92 18.04 o -1 16 1 38.15 35.42 9.20 o 0 16 1 55.42 57.69 10.05 o 1 16 1 194.50 187.14 16.67 o 2 16 1 171.33 191.97 14.16 o 3 16 1 37.40 37.60 10.01 o -3 17 1 75.71 83.65 11.20 o -2 17 1 91.69 108.59 10.10 o -1 17 1 31.68 25.83 9.62 o 0 17 1 261.26 256.98 22.11 o 1 17 1 290.55 289.73 17.98 o 2 17 1 54.05 32.59 9.45 o -10 0 2 106.96 131.11 29.45 o -9 0 2 939.48 911.61 64.15 o -8 0 2 1107.57 1113.75 76.26 o -7 0 2 8.16 7.63 5.15 o -6 0 2 49.09 48.66 6.10 o -5 0 2 8672.56 8438.01 248.01 o -4 0 2 430.93 434.57 15.91 o -3 0 2 220.34 176.68 8.03 o -2 0 2 65529.26 56236.95 1280.02 o -1 0 2 3559.46 3495.80 120.60 o 0 0 2 6493.48 6162.72 231.83 o 1 0 2 13172.96 12770.58 678.14 o 2 0 2 1322.15 1491.43 84.01 o 3 0 2 751.81 582.26 37.44 o 4 0 2 1216.56 968.13 59.20 o 5 0 2 315.17 277.36 16.99 o 6 0 2 1329.81 1256.48 45.25 o 7 0 2 171.44 183.73 26.38 o 8 0 2 6.19 -21.05 18.42 o -10 1 2 362.78 352.18 28.54 o -9 1 2 0.77 -6.96 12.84 o -8 1 2 18.23 9.35 7.62 o -7 1 2 154.81 153.02 8.91 o -6 1 2 125.53 143.00 6.27 o -5 1 2 339.13 324.05 8.15 o -4 1 2 663.37 617.02 12.24 o -3 1 2 233.06 230.54 5.44 o -2 1 2 3713.62 3354.86 58.87 o -1 1 2 340.72 339.31 9.41 o 0 1 2 14.38 23.57 3.23 o 1 1 2 1535.60 1433.65 39.07 o 2 1 2 3.58 -4.87 3.25 o 3 1 2 6.02 8.06 4.61 o 4 1 2 385.44 394.37 20.38 o 5 1 2 17.19 13.15 5.19 o 6 1 2 35.53 22.72 6.38 o 7 1 2 366.24 367.16 20.34 o 8 1 2 47.64 36.19 16.31 o -10 2 2 20.93 12.72 16.40 o -9 2 2 188.44 209.92 21.66 o -8 2 2 95.70 116.39 10.25 o -7 2 2 1.26 -6.82 4.54 o -6 2 2 702.34 699.30 17.73 o -5 2 2 20.08 12.90 3.64 o -4 2 2 65.72 61.00 3.07 o -3 2 2 448.09 390.52 8.16 o -2 2 2 285.94 292.07 8.44 o -1 2 2 2421.77 2376.27 68.86 o 0 2 2 14.84 14.20 2.28 o 1 2 2 64.75 56.40 3.73 o 2 2 2 2160.80 2106.89 89.99 o 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