#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219110.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_2219110_Fobs loop_ _publ_author_name 'Jiang, Jue-Chao' 'Wang, Gang' 'You, Wei' 'Huang, Wei' _publ_section_title ; 5-Chloro-2-hydroxybenzene-1,3-dicarbaldehyde ; _journal_coeditor_code NC2109 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1426 _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 97.921 _cell_angle_gamma 90.000 _cell_length_a 7.5554 _cell_length_b 3.9144 _cell_length_c 25.6759 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8333 _[local]_cod_data_source_file nc2109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 107.14 _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 1531.31 1143.29 420.17 o 2 0 0 4930.01 4757.67 596.46 o 3 0 0 11478.24 10533.86 1317.18 o 4 0 0 2312.21 2359.13 253.04 o 5 0 0 369.82 338.63 33.36 o 6 0 0 127.56 130.90 9.59 o 7 0 0 61.93 70.56 7.97 o 8 0 0 64.59 59.77 8.68 o 1 1 0 132.51 131.97 6.01 o 2 1 0 1.47 0.67 0.44 o 3 1 0 397.96 361.22 11.50 o 4 1 0 72.25 63.43 2.36 o 5 1 0 35.02 33.67 2.93 o 6 1 0 254.27 265.32 15.10 o 7 1 0 2.22 2.97 1.78 o 8 1 0 47.80 53.87 7.88 o 0 2 0 863.42 872.85 19.55 o 1 2 0 113.60 117.04 6.33 o 2 2 0 57.88 55.75 3.00 o 3 2 0 41.32 37.61 2.68 o 4 2 0 290.99 295.84 10.35 o 5 2 0 29.63 32.21 4.29 o 6 2 0 1.29 0.00 1.25 o 7 2 0 27.61 38.81 4.78 o 8 2 0 2.23 2.83 2.67 o 1 3 0 646.22 647.84 41.09 o 2 3 0 219.01 217.50 6.95 o 3 3 0 2.18 2.97 1.49 o 4 3 0 967.00 1010.20 52.05 o 5 3 0 7.98 8.15 2.94 o 6 3 0 86.20 77.63 8.25 o 0 4 0 6.05 0.00 2.63 o 1 4 0 8.11 8.00 2.92 o 2 4 0 30.61 40.34 7.48 o 3 4 0 0.57 0.00 2.07 o 4 4 0 0.06 0.00 1.81 o -8 1 1 0.67 0.41 2.31 o -7 1 1 31.41 32.38 3.59 o -6 1 1 27.44 26.30 2.99 o -5 1 1 360.38 380.82 25.50 o -4 1 1 194.60 211.88 8.38 o -3 1 1 13.57 11.38 0.96 o -2 1 1 618.49 639.76 24.90 o -1 1 1 1374.14 1350.13 45.84 o 0 1 1 1491.16 668.56 834.92 o 1 1 1 116.77 114.78 4.71 o 2 1 1 313.55 319.08 3.91 o 3 1 1 77.26 90.45 4.62 o 4 1 1 4.46 5.26 0.96 o 5 1 1 73.17 85.79 7.67 o 6 1 1 22.80 20.24 2.79 o 7 1 1 1.21 0.90 1.55 o 8 1 1 4.94 6.48 3.15 o -8 2 1 0.35 1.42 2.27 o -7 2 1 37.50 34.36 4.26 o -6 2 1 26.79 26.47 3.26 o -5 2 1 93.76 94.65 6.69 o -4 2 1 60.63 67.65 3.37 o -3 2 1 38.98 41.25 2.84 o -2 2 1 7.00 8.44 1.53 o -1 2 1 560.70 541.47 21.73 o 0 2 1 4.85 5.75 1.55 o 1 2 1 10.13 9.04 1.93 o 2 2 1 53.55 62.48 8.04 o 3 2 1 103.36 107.72 3.76 o 4 2 1 114.38 122.33 5.46 o 5 2 1 42.98 45.44 3.13 o 6 2 1 16.61 13.07 2.66 o 7 2 1 34.01 34.98 5.39 o 8 2 1 0.57 1.20 2.88 o -6 3 1 10.20 11.14 3.72 o -5 3 1 29.54 25.94 3.96 o -4 3 1 153.66 162.17 7.08 o -3 3 1 0.53 0.55 1.18 o -2 3 1 7.59 5.53 1.75 o -1 3 1 61.90 72.18 5.98 o 0 3 1 290.78 328.30 10.54 o 1 3 1 18.98 20.64 3.35 o 2 3 1 57.84 60.69 3.83 o 3 3 1 86.40 92.12 5.16 o 4 3 1 95.02 95.48 5.76 o 5 3 1 11.47 10.09 3.33 o 6 3 1 0.35 0.00 1.82 o -4 4 1 92.87 81.69 7.67 o -3 4 1 13.81 11.38 4.87 o -2 4 1 1.59 1.85 2.19 o -1 4 1 2.98 5.78 2.65 o 0 4 1 5.16 6.31 2.67 o 1 4 1 9.71 2.26 3.42 o 2 4 1 0.12 0.00 1.79 o 3 4 1 12.95 8.03 3.22 o 4 4 1 2.74 4.54 2.91 o -9 0 2 26.19 18.23 6.47 o -8 0 2 201.27 189.89 14.06 o -7 0 2 72.14 90.64 9.06 o -6 0 2 23.66 23.38 4.96 o -5 0 2 327.80 273.60 28.95 o -4 0 2 1478.26 1428.34 173.98 o -3 0 2 145.63 111.12 17.11 o -2 0 2 4162.42 4168.56 29.81 o -1 0 2 834.57 840.63 9.96 o 1 0 2 2942.92 2793.93 270.56 o 2 0 2 2055.93 1742.30 459.02 o 3 0 2 569.52 629.36 13.76 o 4 0 2 6.61 3.78 1.24 o 5 0 2 566.55 552.31 55.98 o 6 0 2 99.83 104.47 8.46 o 7 0 2 204.52 224.44 13.87 o 8 0 2 19.27 15.04 5.41 o -8 1 2 210.50 217.32 17.69 o -7 1 2 32.46 40.90 4.89 o -6 1 2 90.49 86.60 5.55 o -5 1 2 8.11 5.30 1.28 o -4 1 2 322.12 315.75 13.39 o -3 1 2 166.17 185.96 2.98 o -2 1 2 120.14 121.67 3.39 o -1 1 2 3178.33 2931.01 117.80 o 0 1 2 493.91 555.01 7.70 o 1 1 2 10213.62 9368.23 241.89 o 2 1 2 881.02 812.54 13.61 o 3 1 2 436.04 434.68 16.12 o 4 1 2 1654.99 1654.16 86.38 o 5 1 2 228.35 238.78 20.39 o 6 1 2 0.26 0.16 1.23 o 7 1 2 6.67 6.10 2.10 o 8 1 2 2.30 1.60 2.32 o -8 2 2 4.54 6.09 2.70 o -7 2 2 16.81 20.50 3.51 o -6 2 2 14.19 14.05 3.10 o -5 2 2 152.02 155.39 8.25 o -4 2 2 193.51 197.76 8.88 o -3 2 2 236.80 229.02 6.20 o -2 2 2 805.61 756.18 20.92 o -1 2 2 40.05 35.16 3.07 o 0 2 2 975.91 437.73 541.95 o 1 2 2 86.42 95.93 4.75 o 2 2 2 154.67 149.34 4.11 o 3 2 2 408.24 424.26 14.99 o 4 2 2 18.16 20.16 2.10 o 5 2 2 571.92 597.70 50.86 o 6 2 2 16.32 19.87 3.11 o 7 2 2 36.66 36.34 6.69 o 8 2 2 189.97 193.13 11.15 o -6 3 2 46.08 47.96 6.15 o -5 3 2 61.84 62.17 4.98 o -4 3 2 142.82 155.12 8.19 o -3 3 2 102.97 108.69 5.25 o -2 3 2 17.36 18.49 2.60 o -1 3 2 39.76 43.59 4.35 o 0 3 2 93.83 107.42 6.15 o 1 3 2 69.68 69.65 5.15 o 2 3 2 26.73 27.63 3.20 o 3 3 2 51.37 52.14 4.14 o 4 3 2 5.89 5.62 2.97 o 5 3 2 0.44 0.00 1.71 o 6 3 2 64.04 68.58 7.23 o -4 4 2 50.66 47.07 6.33 o -3 4 2 141.84 165.94 13.27 o -2 4 2 5.00 8.09 3.01 o -1 4 2 38.17 42.11 4.23 o 0 4 2 86.35 86.46 6.66 o 1 4 2 18.43 16.00 3.97 o 2 4 2 3.23 5.91 2.92 o 3 4 2 9.25 12.03 3.65 o 4 4 2 12.67 11.12 3.68 o -8 1 3 17.34 19.34 4.15 o -7 1 3 36.57 34.22 4.68 o -6 1 3 17.92 17.19 2.56 o -5 1 3 107.84 94.84 4.84 o -4 1 3 136.17 132.89 4.53 o -3 1 3 505.95 564.16 9.32 o -2 1 3 3199.48 3099.46 47.68 o -1 1 3 683.42 658.58 13.71 o 0 1 3 396.27 442.22 15.43 o 1 1 3 10310.99 9737.63 256.54 o 2 1 3 123.63 130.98 4.14 o 3 1 3 202.74 199.07 5.70 o 4 1 3 668.56 680.22 37.91 o 5 1 3 21.81 19.21 2.44 o 6 1 3 87.31 85.41 6.42 o 7 1 3 16.15 15.93 2.83 o 8 1 3 11.98 10.00 3.49 o -8 2 3 0.22 0.83 2.58 o -7 2 3 3.27 1.65 1.91 o -6 2 3 3.26 4.98 1.61 o -5 2 3 9.78 9.31 1.82 o -4 2 3 42.42 42.03 3.17 o -3 2 3 23.62 24.70 2.43 o -2 2 3 41.48 40.31 2.90 o -1 2 3 250.26 243.78 7.43 o 0 2 3 4.77 4.64 1.51 o 1 2 3 2360.91 2473.02 67.17 o 2 2 3 1090.93 1140.97 14.49 o 3 2 3 216.92 225.28 6.60 o 4 2 3 561.83 614.77 35.91 o 5 2 3 920.69 970.62 91.43 o 6 2 3 4.63 2.50 2.15 o 7 2 3 0.60 0.56 2.24 o -6 3 3 8.44 7.64 2.59 o -5 3 3 18.43 17.56 3.19 o -4 3 3 162.33 163.93 9.28 o -3 3 3 0.49 0.35 1.26 o -2 3 3 6.10 5.91 1.80 o -1 3 3 51.07 55.23 4.62 o 0 3 3 12.08 8.82 4.92 o 1 3 3 94.62 102.61 5.09 o 2 3 3 12.76 15.03 2.54 o 3 3 3 4.58 4.45 2.16 o 4 3 3 43.25 38.43 6.60 o 5 3 3 16.64 16.49 3.95 o 6 3 3 8.75 5.17 3.17 o -4 4 3 3.71 6.28 4.17 o -3 4 3 234.22 271.01 11.84 o -2 4 3 2.17 0.19 2.18 o -1 4 3 6.77 4.00 2.56 o 0 4 3 88.36 73.95 6.57 o 1 4 3 29.43 26.20 4.59 o 2 4 3 9.36 9.52 3.35 o 3 4 3 0.59 0.00 2.78 o 4 4 3 1.39 3.88 2.95 o -9 0 4 64.08 63.35 9.85 o -8 0 4 3.13 0.30 2.63 o -7 0 4 405.23 382.63 17.82 o -6 0 4 44.79 43.16 6.09 o -5 0 4 202.11 183.75 16.45 o -4 0 4 454.87 534.94 55.90 o -3 0 4 7.19 4.54 1.20 o -2 0 4 1.69 1.59 0.70 o -1 0 4 1656.52 1613.76 94.03 o 0 0 4 559.28 532.33 40.98 o 1 0 4 1340.55 1381.68 105.15 o 2 0 4 541.58 555.38 39.44 o 3 0 4 2113.09 1964.08 154.91 o 4 0 4 10.04 9.16 1.73 o 5 0 4 331.82 343.08 13.83 o 6 0 4 37.12 36.43 3.63 o 7 0 4 0.34 0.94 2.78 o 8 0 4 0.87 0.04 3.27 o -8 1 4 18.88 16.68 4.04 o -7 1 4 1.47 0.81 1.77 o -6 1 4 278.84 267.84 31.47 o -5 1 4 107.74 108.25 4.34 o -4 1 4 8.62 6.16 1.35 o -3 1 4 5361.57 5224.39 53.88 o -2 1 4 319.76 273.11 5.21 o -1 1 4 2080.25 1900.60 52.36 o 0 1 4 7970.57 8213.77 301.32 o 1 1 4 7985.64 7759.94 198.97 o 2 1 4 127.26 133.87 6.85 o 3 1 4 24.54 22.31 1.53 o 4 1 4 939.44 942.02 46.33 o 5 1 4 122.50 116.78 8.90 o 6 1 4 170.48 180.90 11.04 o 7 1 4 13.47 13.39 2.74 o 8 1 4 53.00 52.67 9.10 o -8 2 4 0.01 0.00 2.43 o -7 2 4 246.90 264.39 17.94 o -6 2 4 13.94 12.28 2.21 o -5 2 4 228.89 230.59 12.04 o -4 2 4 377.97 384.02 12.84 o -3 2 4 440.70 455.63 8.92 o -2 2 4 153.89 141.76 4.84 o -1 2 4 53.57 12.47 19.62 o 0 2 4 589.04 608.39 18.85 o 1 2 4 303.29 300.62 8.65 o 2 2 4 274.69 293.89 4.83 o 3 2 4 333.25 344.70 12.92 o 4 2 4 14.13 12.17 2.14 o 5 2 4 492.10 532.40 59.16 o 6 2 4 0.99 1.52 2.25 o 7 2 4 40.47 39.16 5.71 o -6 3 4 29.29 32.77 4.29 o -5 3 4 1.05 0.33 1.40 o -4 3 4 21.02 23.87 3.09 o -3 3 4 316.87 316.04 8.84 o -2 3 4 67.12 67.85 4.17 o -1 3 4 151.69 138.97 10.97 o 0 3 4 19.67 24.62 2.86 o 1 3 4 92.37 81.76 5.65 o 2 3 4 16.40 18.44 3.61 o 3 3 4 28.39 27.95 4.94 o 4 3 4 0.17 0.00 1.70 o 5 3 4 16.37 15.39 4.74 o 6 3 4 0.41 0.00 2.26 o -4 4 4 87.16 93.18 7.46 o -3 4 4 72.08 81.63 6.85 o -2 4 4 43.11 42.79 5.34 o -1 4 4 8.86 4.10 2.68 o 0 4 4 65.45 72.95 6.35 o 1 4 4 14.52 15.50 5.60 o 2 4 4 1.87 0.69 3.53 o 3 4 4 16.09 19.03 4.64 o 4 4 4 0.72 0.66 2.49 o -8 1 5 21.85 16.63 3.90 o -7 1 5 106.35 101.79 9.45 o -6 1 5 8.64 3.48 1.77 o -5 1 5 8.26 10.77 1.97 o -4 1 5 50.33 62.27 3.24 o -3 1 5 0.06 0.37 0.69 o -2 1 5 204.46 200.98 4.62 o -1 1 5 40.83 46.03 1.68 o 0 1 5 57.98 58.23 1.80 o 1 1 5 1351.69 1398.57 32.84 o 2 1 5 219.39 258.71 14.49 o 3 1 5 0.56 0.16 0.55 o 4 1 5 736.58 735.12 37.92 o 5 1 5 148.19 144.08 9.96 o 6 1 5 225.49 223.11 13.88 o 7 1 5 32.20 36.68 3.88 o 8 1 5 5.71 4.51 4.55 o -8 2 5 6.87 4.59 3.06 o -7 2 5 20.22 16.05 2.72 o -6 2 5 20.61 22.60 2.79 o -5 2 5 1.02 0.66 1.21 o -4 2 5 8.77 7.23 1.72 o -3 2 5 1.17 1.47 1.07 o -2 2 5 21.39 20.86 1.78 o -1 2 5 94.11 97.42 3.80 o 0 2 5 544.42 619.91 26.36 o 1 2 5 8.48 8.33 1.22 o 2 2 5 1428.18 1180.30 249.94 o 3 2 5 25.49 27.31 2.18 o 4 2 5 1.37 0.90 1.25 o 5 2 5 298.78 285.58 11.39 o 6 2 5 29.03 26.10 4.59 o 7 2 5 9.72 8.83 3.53 o -6 3 5 36.09 40.64 4.62 o -5 3 5 17.28 13.30 2.66 o -4 3 5 72.29 81.89 4.92 o -3 3 5 59.54 60.55 4.14 o -2 3 5 0.22 0.72 1.20 o -1 3 5 30.40 33.26 3.14 o 0 3 5 0.01 0.06 1.08 o 1 3 5 11.07 11.04 2.23 o 2 3 5 23.39 17.89 3.54 o 3 3 5 0.18 1.13 1.70 o 4 3 5 1.71 0.00 1.74 o 5 3 5 22.84 19.72 4.38 o 6 3 5 3.22 1.56 2.50 o -4 4 5 23.15 23.21 4.68 o -3 4 5 3.19 2.45 2.37 o -2 4 5 0.04 1.37 2.05 o -1 4 5 11.34 10.93 3.48 o 0 4 5 7.31 7.33 2.94 o 1 4 5 6.39 6.69 2.83 o 2 4 5 0.91 2.82 2.26 o 3 4 5 5.05 6.62 4.23 o 4 4 5 6.33 3.60 3.00 o -9 0 6 46.50 51.73 9.21 o -8 0 6 201.88 184.81 13.91 o -7 0 6 346.19 352.97 17.18 o -6 0 6 102.19 96.39 8.42 o -5 0 6 41.81 45.92 3.23 o -4 0 6 948.26 1030.30 21.01 o -3 0 6 328.87 347.27 21.95 o -2 0 6 1151.53 1168.51 70.56 o -1 0 6 5028.35 4733.02 272.21 o 0 0 6 183.70 133.86 22.31 o 1 0 6 5341.54 5373.38 413.10 o 2 0 6 51.44 49.79 2.54 o 3 0 6 5.58 2.69 1.07 o 4 0 6 78.02 84.07 8.53 o 5 0 6 291.96 297.67 25.21 o 6 0 6 502.64 488.70 39.83 o 7 0 6 5.50 6.43 3.83 o 8 0 6 0.03 1.58 3.72 o -8 1 6 136.50 136.92 22.74 o -7 1 6 1.12 0.89 1.82 o -6 1 6 251.73 268.88 8.25 o -5 1 6 242.62 231.20 8.03 o -4 1 6 647.80 627.15 9.94 o -3 1 6 176.07 158.94 4.57 o -2 1 6 20.96 20.84 1.06 o -1 1 6 1834.48 1721.89 44.91 o 0 1 6 463.15 452.41 15.15 o 1 1 6 64.41 82.01 3.17 o 2 1 6 3926.47 4340.72 216.02 o 3 1 6 529.49 378.42 148.50 o 4 1 6 321.71 319.04 16.17 o 5 1 6 859.94 826.99 41.36 o 6 1 6 788.08 823.20 47.64 o 7 1 6 69.90 57.23 5.60 o 8 1 6 0.00 0.00 3.50 o -8 2 6 4.08 3.34 2.93 o -7 2 6 195.72 194.63 12.61 o -6 2 6 25.57 27.51 2.98 o -5 2 6 201.28 204.46 8.15 o -4 2 6 193.00 183.10 6.36 o -3 2 6 204.95 200.45 6.11 o -2 2 6 1882.89 1786.03 19.48 o -1 2 6 63.01 65.26 2.81 o 0 2 6 1070.28 1121.89 40.04 o 1 2 6 1323.70 1250.43 29.41 o 2 2 6 1519.43 1533.03 26.31 o 3 2 6 355.31 351.48 17.69 o 4 2 6 44.49 43.97 4.90 o 5 2 6 132.89 123.50 7.71 o 6 2 6 4.64 4.05 2.53 o 7 2 6 22.12 28.06 5.17 o -6 3 6 25.18 30.79 3.47 o -5 3 6 106.64 111.66 6.36 o -4 3 6 7.60 4.72 1.78 o -3 3 6 292.16 309.69 8.90 o -2 3 6 5.01 3.12 1.38 o -1 3 6 55.63 56.57 3.30 o 0 3 6 77.27 84.43 6.99 o 1 3 6 38.27 43.23 4.79 o 2 3 6 32.13 29.51 4.37 o 3 3 6 56.30 51.66 5.69 o 4 3 6 8.81 9.95 3.10 o 5 3 6 0.02 0.00 2.01 o 6 3 6 2.27 1.93 2.87 o -4 4 6 3.19 5.31 2.98 o -3 4 6 29.62 36.42 5.30 o -2 4 6 61.97 66.93 6.57 o -1 4 6 1.24 0.29 2.22 o 0 4 6 17.78 17.10 4.00 o 1 4 6 30.24 33.04 5.13 o 2 4 6 28.85 35.08 5.54 o 3 4 6 30.50 25.19 5.12 o 4 4 6 1.97 0.33 2.61 o -8 1 7 3.08 0.88 2.39 o -7 1 7 2.08 0.02 1.78 o -6 1 7 14.36 13.72 2.06 o -5 1 7 58.18 62.13 4.61 o -4 1 7 32.61 27.15 2.44 o -3 1 7 603.58 644.03 12.27 o -2 1 7 91.39 106.70 7.66 o -1 1 7 314.04 303.68 8.58 o 0 1 7 429.03 460.08 13.10 o 1 1 7 16.80 21.30 1.73 o 2 1 7 573.34 665.60 35.87 o 3 1 7 1.15 0.89 0.64 o 4 1 7 54.46 44.11 7.63 o 5 1 7 185.40 179.24 10.60 o 6 1 7 41.34 44.39 3.84 o 7 1 7 0.81 1.11 2.03 o 8 1 7 5.24 4.21 4.59 o -8 2 7 41.72 45.64 12.65 o -7 2 7 0.47 0.24 1.56 o -6 2 7 151.03 149.25 8.71 o -5 2 7 7.27 6.85 1.85 o -4 2 7 33.45 30.09 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