#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/98/2219836.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_2219836_Fobs loop_ _publ_author_name 'Bao, Feng-Yu' _publ_section_title ; 2,6-Dichlorobenzaldehyde oxime ; _journal_coeditor_code DN2391 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2134 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.108 _cell_angle_beta 88.545 _cell_angle_gamma 85.296 _cell_length_a 3.8074 _cell_length_b 14.3712 _cell_length_c 14.3835 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file dn2391Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q16_0m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 164.98 _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 0 101.42 97.98 2.57 o 2 0 0 693.86 623.60 5.97 o 3 0 0 0.28 -0.29 0.74 o 4 0 0 7.89 15.17 2.31 o -4 1 0 46.54 49.63 3.60 o -3 1 0 9.84 11.85 0.80 o -2 1 0 53.44 58.41 1.53 o -1 1 0 3.81 1.56 0.36 o 0 1 0 4.86 -0.43 0.32 o 1 1 0 74.28 80.40 1.67 o 2 1 0 4.72 2.04 0.78 o 3 1 0 29.59 30.08 1.16 o 4 1 0 30.29 34.59 1.55 o -4 2 0 4.45 4.04 0.90 o -3 2 0 101.31 97.49 2.37 o -2 2 0 909.22 934.16 8.52 o -1 2 0 32.53 37.42 0.71 o 0 2 0 1621.92 1714.25 16.18 o 1 2 0 214.63 211.73 4.99 o 2 2 0 6506.48 6518.61 51.32 o 3 2 0 79.10 76.80 1.52 o 4 2 0 0.00 -0.53 0.56 o -4 3 0 11.81 15.97 1.93 o -3 3 0 135.45 133.91 2.21 o -2 3 0 390.63 388.32 3.65 o -1 3 0 542.58 545.72 5.22 o 0 3 0 1.42 -0.39 0.26 o 1 3 0 39.60 43.30 1.78 o 2 3 0 864.20 872.09 7.24 o 3 3 0 6.04 3.85 0.58 o 4 3 0 13.15 15.57 1.28 o -4 4 0 52.43 60.77 2.89 o -3 4 0 14.37 14.25 0.93 o -2 4 0 403.18 399.36 4.39 o -1 4 0 405.57 396.10 4.06 o 0 4 0 12146.40 12291.79 104.89 o 1 4 0 175.11 163.32 1.64 o 2 4 0 1845.44 1971.50 17.08 o 3 4 0 28.11 22.53 1.40 o 4 4 0 19.78 18.83 1.38 o -4 5 0 14.09 12.73 1.79 o -3 5 0 7.77 10.76 1.20 o -2 5 0 112.46 130.12 2.03 o -1 5 0 1361.83 1410.66 12.72 o 0 5 0 1.83 1.98 0.23 o 1 5 0 1099.08 1152.73 7.63 o 2 5 0 251.86 256.06 2.51 o 3 5 0 88.24 93.27 2.25 o 4 5 0 3.18 1.25 0.67 o -4 6 0 56.43 55.49 3.00 o -3 6 0 132.58 133.38 5.19 o -2 6 0 309.67 313.72 3.84 o -1 6 0 15.93 15.77 0.93 o 0 6 0 2611.64 2925.51 22.49 o 1 6 0 111.71 104.84 1.12 o 2 6 0 347.97 323.42 3.04 o 3 6 0 162.05 156.16 2.63 o 4 6 0 22.32 21.32 1.42 o -4 7 0 27.50 34.59 3.60 o -3 7 0 2.55 1.33 0.71 o -2 7 0 320.74 313.57 3.73 o -1 7 0 320.34 346.59 3.48 o 0 7 0 38.13 38.13 0.67 o 1 7 0 997.67 1090.31 9.15 o 2 7 0 7.60 7.23 0.52 o 3 7 0 125.64 115.58 2.41 o 4 7 0 73.73 81.80 2.22 o -4 8 0 4.49 7.12 1.61 o -3 8 0 0.14 -0.51 0.59 o -2 8 0 5.87 6.95 1.04 o -1 8 0 216.62 212.37 2.51 o 0 8 0 3063.95 3187.27 20.26 o 1 8 0 31.25 28.48 0.78 o 2 8 0 25.14 21.92 0.87 o 3 8 0 2.05 0.77 1.19 o 4 8 0 13.19 14.03 1.19 o -3 9 0 3.92 2.06 1.09 o -2 9 0 23.35 24.24 0.99 o -1 9 0 266.84 269.37 3.47 o 0 9 0 3.38 4.07 0.29 o 1 9 0 727.16 769.52 6.48 o 2 9 0 33.53 33.21 1.06 o 3 9 0 106.99 104.62 2.28 o 4 9 0 7.35 8.60 1.15 o -3 10 0 2.51 2.44 1.41 o -2 10 0 18.66 21.76 1.49 o -1 10 0 1.45 1.58 0.59 o 0 10 0 308.40 313.50 2.76 o 1 10 0 57.26 58.38 1.16 o 2 10 0 376.66 377.33 3.79 o 3 10 0 29.47 34.13 1.44 o 4 10 0 4.71 4.51 0.94 o -3 11 0 9.22 10.93 2.57 o -2 11 0 132.85 136.82 2.51 o -1 11 0 139.15 137.52 2.86 o 0 11 0 20.58 19.14 0.69 o 1 11 0 69.66 73.33 1.40 o 2 11 0 25.67 26.40 1.25 o 3 11 0 76.61 72.42 4.28 o 4 11 0 0.30 -0.64 1.41 o -3 12 0 16.91 19.93 2.16 o -2 12 0 130.96 131.39 2.53 o -1 12 0 48.59 46.55 1.73 o 0 12 0 677.90 659.20 9.88 o 1 12 0 2.74 2.03 0.43 o 2 12 0 44.01 48.41 1.22 o 3 12 0 26.91 23.62 1.58 o -3 13 0 19.48 20.83 3.09 o -2 13 0 11.29 12.82 1.63 o -1 13 0 67.04 69.69 3.86 o 0 13 0 0.05 -0.49 0.53 o 1 13 0 78.99 74.90 1.51 o 2 13 0 4.57 3.42 0.62 o 3 13 0 3.42 3.21 1.24 o -2 14 0 7.38 8.44 1.09 o -1 14 0 17.23 20.57 2.57 o 0 14 0 315.37 311.05 5.42 o 1 14 0 15.81 16.40 0.85 o 2 14 0 82.46 83.12 2.15 o 3 14 0 24.71 24.79 1.92 o -2 15 0 76.36 88.56 3.09 o -1 15 0 189.33 197.75 7.46 o 0 15 0 2.34 2.57 0.91 o 1 15 0 4.59 2.27 0.53 o 2 15 0 0.22 0.45 0.62 o -1 16 0 23.39 23.92 2.83 o 0 16 0 107.84 102.58 3.44 o 1 16 0 0.02 -0.51 0.73 o 2 16 0 0.64 1.20 0.64 o 0 17 0 2.86 2.91 2.31 o 1 17 0 24.10 23.96 1.51 o -1 -17 1 0.01 -0.73 0.71 o 0 -17 1 4.34 3.19 1.67 o -2 -16 1 11.78 10.81 0.95 o -1 -16 1 161.58 150.37 2.81 o 0 -16 1 54.10 52.72 2.63 o 1 -16 1 14.50 17.23 2.57 o -2 -15 1 0.59 1.15 0.62 o -1 -15 1 27.43 29.26 1.09 o 0 -15 1 39.00 40.56 1.68 o 1 -15 1 166.97 179.75 7.20 o 2 -15 1 1.39 1.54 1.54 o -3 -14 1 2.21 2.46 1.06 o -2 -14 1 1.38 1.76 0.51 o -1 -14 1 19.78 20.50 0.94 o 0 -14 1 43.27 35.62 1.31 o 1 -14 1 152.85 151.72 6.17 o 2 -14 1 15.42 19.63 1.90 o -3 -13 1 9.02 11.62 1.34 o -2 -13 1 21.35 19.78 0.85 o -1 -13 1 102.10 99.90 1.79 o 0 -13 1 18.79 19.14 1.02 o 1 -13 1 163.70 174.09 6.43 o 2 -13 1 0.10 3.24 0.93 o 3 -13 1 60.99 61.20 4.63 o -3 -12 1 89.98 82.24 2.47 o -2 -12 1 47.59 48.31 1.20 o -1 -12 1 164.56 151.98 2.18 o 0 -12 1 192.53 189.32 2.54 o 1 -12 1 0.08 -0.35 0.48 o 2 -12 1 2.07 4.50 0.89 o 3 -12 1 54.19 51.14 2.89 o -3 -11 1 6.68 8.49 1.04 o -2 -11 1 13.91 11.99 0.66 o -1 -11 1 10.86 9.32 0.64 o 0 -11 1 189.08 200.15 2.84 o 1 -11 1 87.85 84.98 2.64 o 2 -11 1 2.75 2.98 0.78 o 3 -11 1 5.65 7.33 1.45 o -4 -10 1 1.42 0.36 0.87 o -3 -10 1 27.74 22.39 1.34 o -2 -10 1 0.60 1.87 0.65 o -1 -10 1 202.74 198.38 2.43 o 0 -10 1 523.77 498.39 4.68 o 1 -10 1 7.84 9.77 1.54 o 2 -10 1 39.72 32.62 1.53 o 3 -10 1 25.22 27.31 2.19 o -4 -9 1 0.56 0.27 0.70 o -3 -9 1 13.86 19.13 1.12 o -2 -9 1 610.03 610.30 6.39 o -1 -9 1 1014.31 1022.78 8.36 o 0 -9 1 106.31 88.42 1.15 o 1 -9 1 822.84 814.38 9.17 o 2 -9 1 4.60 5.72 1.71 o 3 -9 1 207.80 208.54 4.31 o -4 -8 1 2.99 1.69 0.83 o -3 -8 1 7.76 7.39 1.11 o -2 -8 1 16.99 19.50 0.86 o -1 -8 1 1221.33 1230.05 9.99 o 0 -8 1 353.24 359.74 2.93 o 1 -8 1 331.30 331.65 3.06 o 2 -8 1 244.53 243.10 4.18 o 3 -8 1 7.93 7.54 1.02 o 4 -8 1 1.24 2.59 1.67 o -4 -7 1 24.84 28.70 1.51 o -3 -7 1 1.20 2.05 0.62 o -2 -7 1 1.50 0.67 0.35 o -1 -7 1 3.39 4.67 0.62 o 0 -7 1 2776.37 3025.30 20.79 o 1 -7 1 127.28 170.35 2.97 o 2 -7 1 259.72 256.12 2.85 o 3 -7 1 3.02 6.32 1.01 o 4 -7 1 6.65 7.97 1.54 o -4 -6 1 8.70 7.56 0.94 o -3 -6 1 141.49 146.60 2.42 o -2 -6 1 20.88 22.92 0.71 o -1 -6 1 366.93 333.31 2.67 o 0 -6 1 1467.52 1478.11 9.64 o 1 -6 1 39.60 77.06 3.90 o 2 -6 1 408.77 380.05 3.75 o 3 -6 1 514.81 507.48 7.12 o 4 -6 1 31.62 32.25 2.34 o -4 -5 1 2.25 5.70 0.86 o -3 -5 1 33.88 43.86 1.17 o -2 -5 1 339.04 341.82 3.11 o -1 -5 1 363.29 345.84 2.89 o 0 -5 1 733.51 703.08 5.86 o 1 -5 1 2045.54 2135.95 18.90 o 2 -5 1 23.72 27.81 1.14 o 3 -5 1 84.26 82.22 2.19 o 4 -5 1 3.89 3.09 2.06 o -4 -4 1 3.75 4.44 1.15 o -3 -4 1 1179.94 1157.29 9.67 o -2 -4 1 2.34 6.68 0.59 o -1 -4 1 1494.91 1474.62 9.57 o 0 -4 1 3.43 2.25 0.26 o 1 -4 1 579.16 583.42 5.69 o 2 -4 1 283.92 270.32 3.58 o 3 -4 1 1.94 2.09 0.74 o 4 -4 1 23.85 22.12 3.09 o -4 -3 1 5.86 8.58 0.94 o -3 -3 1 0.58 0.51 0.44 o -2 -3 1 40.61 34.72 1.00 o -1 -3 1 4169.08 4252.34 26.76 o 0 -3 1 1275.58 1344.04 12.20 o 1 -3 1 54.08 60.29 1.48 o 2 -3 1 716.33 714.14 6.14 o 3 -3 1 32.79 29.64 1.04 o 4 -3 1 19.89 22.31 1.55 o -4 -2 1 3.50 3.28 0.78 o -3 -2 1 17.08 14.04 0.71 o -2 -2 1 21.05 23.89 1.53 o -1 -2 1 27218.51 24574.92 697.20 o 0 -2 1 461.11 494.19 4.66 o 1 -2 1 2841.10 2877.83 28.98 o 2 -2 1 1.84 1.14 0.40 o 3 -2 1 335.86 347.76 4.02 o 4 -2 1 6.98 7.76 0.94 o -4 -1 1 7.77 11.31 2.06 o -3 -1 1 0.61 1.00 0.38 o -2 -1 1 0.01 0.07 0.38 o -1 -1 1 5606.13 5570.53 53.86 o 0 -1 1 7.89 8.50 0.26 o 1 -1 1 0.53 2.31 0.51 o 2 -1 1 2.32 0.67 0.40 o 3 -1 1 251.14 256.32 3.95 o 4 -1 1 8.39 5.14 2.06 o -4 0 1 6.47 8.49 2.06 o -3 0 1 323.75 323.59 3.60 o -2 0 1 13.88 13.32 0.64 o -1 0 1 12662.93 12274.11 144.23 o 0 0 1 0.08 -1.23 1.15 o 1 0 1 5621.94 5525.96 64.67 o 2 0 1 381.81 351.51 3.79 o 3 0 1 24.43 27.79 1.04 o 4 0 1 3.23 4.79 1.80 o -4 1 1 21.96 30.24 2.18 o -3 1 1 2.03 2.86 0.57 o -2 1 1 202.47 171.24 2.26 o -1 1 1 19.20 12.31 1.29 o 0 1 1 7.13 7.09 0.17 o 1 1 1 7153.43 7143.25 74.18 o 2 1 1 69.54 69.23 1.61 o 3 1 1 2.70 3.26 0.50 o 4 1 1 0.88 1.80 0.89 o -4 2 1 2.32 0.94 0.89 o -3 2 1 28.72 28.24 1.32 o -2 2 1 1.90 1.75 0.41 o -1 2 1 9619.73 9099.48 91.32 o 0 2 1 495.36 524.41 4.73 o 1 2 1 6724.52 6840.05 83.41 o 2 2 1 0.11 0.45 0.35 o 3 2 1 190.04 198.82 4.63 o 4 2 1 23.44 25.46 1.90 o -4 3 1 17.75 18.87 1.13 o -3 3 1 1.01 1.69 0.81 o -2 3 1 33.46 40.06 0.95 o -1 3 1 239.04 229.41 2.16 o 0 3 1 1235.62 1298.92 11.71 o 1 3 1 5369.03 5412.66 44.52 o 2 3 1 105.26 104.21 2.35 o 3 3 1 18.88 21.45 0.99 o 4 3 1 14.89 14.31 2.57 o -4 4 1 6.46 9.11 1.80 o -3 4 1 111.24 106.61 2.33 o -2 4 1 0.06 0.76 0.60 o -1 4 1 119.90 120.39 1.39 o 0 4 1 21.51 17.66 0.47 o 1 4 1 1448.19 1444.25 13.55 o 2 4 1 387.70 378.55 3.65 o 3 4 1 7.01 11.41 2.57 o 4 4 1 0.14 0.81 0.71 o -4 5 1 0.15 0.97 1.17 o -3 5 1 1.19 2.34 0.61 o -2 5 1 376.64 374.21 4.20 o -1 5 1 1177.66 1253.58 11.41 o 0 5 1 633.17 640.11 6.94 o 1 5 1 183.04 172.27 1.55 o 2 5 1 1431.24 1444.51 14.14 o 3 5 1 303.34 306.97 5.73 o 4 5 1 3.88 2.74 0.89 o -4 6 1 4.48 4.42 1.42 o -3 6 1 8.98 7.49 0.93 o -2 6 1 40.49 39.31 1.63 o -1 6 1 2491.41 2530.51 25.80 o 0 6 1 1365.16 1389.95 12.42 o 1 6 1 19.36 18.12 0.43 o 2 6 1 87.08 90.65 1.92 o 3 6 1 56.69 57.95 1.88 o 4 6 1 0.63 1.84 0.73 o -4 7 1 3.41 3.09 1.27 o -3 7 1 0.01 -0.69 0.56 o -2 7 1 12.30 11.18 0.69 o -1 7 1 145.66 173.07 2.49 o 0 7 1 2537.43 2798.58 24.44 o 1 7 1 63.86 65.47 0.95 o 2 7 1 34.11 32.00 1.04 o 3 7 1 157.37 162.87 4.16 o 4 7 1 118.45 112.71 2.60 o -4 8 1 1.00 2.31 1.27 o -3 8 1 3.70 3.73 0.77 o -2 8 1 6.23 6.66 0.57 o -1 8 1 63.07 72.06 1.41 o 0 8 1 361.53 375.08 3.22 o 1 8 1 230.74 232.30 2.51 o 2 8 1 286.58 271.13 3.08 o 3 8 1 38.97 37.01 1.35 o 4 8 1 0.70 0.96 0.76 o -3 9 1 0.25 1.56 0.77 o -2 9 1 80.17 77.09 1.68 o -1 9 1 493.40 494.69 6.56 o 0 9 1 62.39 55.74 0.86 o 1 9 1 822.24 861.42 7.17 o 2 9 1 942.16 927.80 8.00 o 3 9 1 5.78 10.38 0.93 o 4 9 1 19.65 24.68 1.51 o -3 10 1 13.12 16.40 3.34 o -2 10 1 2.72 1.67 0.49 o -1 10 1 631.54 621.43 7.99 o 0 10 1 365.66 356.30 3.23 o 1 10 1 28.17 28.24 0.85 o 2 10 1 9.88 8.68 0.67 o 3 10 1 2.32 4.05 0.77 o 4 10 1 4.19 5.21 1.03 o -3 11 1 1.35 2.55 1.17 o -2 11 1 2.74 1.44 0.60 o -1 11 1 1.06 2.91 0.68 o 0 11 1 187.82 192.90 2.61 o 1 11 1 55.19 53.24 1.17 o 2 11 1 44.85 40.65 1.17 o 3 11 1 2.43 3.09 0.67 o 4 11 1 19.98 21.69 2.09 o -3 12 1 12.70 12.78 2.06 o -2 12 1 14.73 14.26 0.99 o -1 12 1 18.30 23.17 1.34 o 0 12 1 212.60 210.75 3.51 o 1 12 1 13.28 13.32 0.71 o 2 12 1 325.99 334.94 4.03 o 3 12 1 20.72 20.34 1.48 o -3 13 1 1.36 3.60 2.06 o -2 13 1 255.83 257.96 4.53 o -1 13 1 58.00 60.17 3.60 o 0 13 1 0.16 -0.28 0.60 o 1 13 1 41.94 41.47 1.17 o 2 13 1 56.23 53.50 1.48 o 3 13 1 12.02 12.21 1.34 o -2 14 1 0.24 1.20 0.69 o -1 14 1 393.63 360.27 10.29 o 0 14 1 26.65 25.06 1.72 o 1 14 1 4.16 4.66 0.61 o 2 14 1 0.14 0.84 0.55 o 3 14 1 3.93 4.80 1.04 o -2 15 1 12.25 12.73 1.47 o -1 15 1 38.86 45.52 3.60 o 0 15 1 57.83 54.23 2.45 o 1 15 1 47.08 47.10 1.77 o 2 15 1 47.36 48.74 1.67 o -1 16 1 45.52 54.52 3.86 o 0 16 1 58.21 57.13 2.63 o 1 16 1 108.01 103.05 3.62 o 2 16 1 62.96 66.97 2.27 o 0 17 1 7.55 5.19 3.34 o 1 17 1 5.95 5.14 1.54 o -1 -17 2 14.06 16.87 1.43 o 0 -17 2 72.49 76.36 3.08 o -2 -16 2 6.64 4.53 0.74 o -1 -16 2 5.48 4.13 0.76 o 0 -16 2 73.40 75.40 3.00 o 1 -16 2 4.39 7.97 2.06 o -2 -15 2 0.07 -0.15 0.53 o -1 -15 2 132.20 125.70 2.20 o 0 -15 2 4.72 5.43 0.89 o 1 -15 2 21.96 21.86 2.83 o 2 -15 2 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