#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:21:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181008 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208862.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_2208862_Fobs loop_ _publ_author_name 'Wang, Xi-Zhao' 'Jia, Jiong' 'Zhang, Yan' 'Wang, Jian-Wu' _publ_section_title ; (Z)-5-Chlorofuran-2-carbaldehyde oxime ; _journal_coeditor_code CV2046 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2086 _journal_page_last o2087 _journal_volume 62 _journal_year 2006 _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 102.301 _cell_angle_gamma 90.000 _cell_length_a 9.3941 _cell_length_b 5.0879 _cell_length_c 12.8698 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file cv2046Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60413am in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.24 _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 1005.15 958.75 16.50 o 4 0 0 5906.59 5224.76 60.59 o 6 0 0 2.05 7.87 1.83 o 8 0 0 437.42 443.15 7.19 o 10 0 0 256.80 254.58 7.70 o 1 1 0 2119.74 2295.46 65.66 o 2 1 0 1466.85 1387.95 21.42 o 3 1 0 497.96 503.65 5.36 o 4 1 0 84.95 98.17 5.55 o 5 1 0 419.62 421.34 8.52 o 6 1 0 143.42 121.98 4.08 o 7 1 0 106.01 99.32 2.11 o 8 1 0 111.93 109.19 2.43 o 9 1 0 21.80 22.83 1.18 o 10 1 0 15.48 20.87 1.75 o 0 2 0 3845.81 3884.57 36.96 o 1 2 0 348.44 368.15 3.78 o 2 2 0 2.41 6.25 0.61 o 3 2 0 36.77 48.12 1.45 o 4 2 0 1133.78 1126.01 12.08 o 5 2 0 839.80 896.61 25.01 o 6 2 0 90.37 82.94 4.43 o 7 2 0 57.79 53.96 1.59 o 8 2 0 62.41 59.41 1.83 o 9 2 0 109.25 113.54 2.71 o 10 2 0 75.80 74.93 3.04 o 1 3 0 307.74 330.50 3.20 o 2 3 0 408.73 391.81 4.97 o 3 3 0 129.99 111.68 5.47 o 4 3 0 205.08 228.41 3.77 o 5 3 0 41.17 39.20 1.34 o 6 3 0 0.31 0.45 0.49 o 7 3 0 25.01 27.03 2.93 o 8 3 0 59.82 54.87 4.03 o 9 3 0 11.92 11.36 2.20 o 0 4 0 9.14 11.83 1.10 o 1 4 0 80.46 73.33 1.64 o 2 4 0 38.48 41.46 1.47 o 3 4 0 221.19 217.76 4.38 o 4 4 0 75.26 72.85 3.22 o 5 4 0 169.55 168.96 3.88 o 6 4 0 33.04 31.11 1.75 o 7 4 0 2.20 2.63 0.97 o 8 4 0 0.42 0.24 0.88 o 1 5 0 14.91 11.78 1.02 o 2 5 0 6.60 6.13 1.10 o 3 5 0 0.71 0.18 1.10 o 4 5 0 60.54 52.97 3.94 o 5 5 0 14.67 11.84 1.65 o 6 5 0 0.97 -0.05 0.82 o 0 6 0 76.69 71.30 4.22 o 1 6 0 37.94 37.89 2.20 o -11 0 1 10.04 13.56 2.02 o -9 0 1 102.11 108.55 3.17 o -7 0 1 43.27 36.16 1.54 o -5 0 1 31.57 33.91 1.83 o -3 0 1 154.14 247.25 5.13 o -1 0 1 197.63 334.21 9.99 o 1 0 1 55.00 87.81 1.36 o 3 0 1 2633.06 2254.92 26.57 o 5 0 1 142.42 139.75 3.48 o 7 0 1 34.84 31.06 1.49 o 9 0 1 173.91 168.44 5.68 o -10 1 1 39.06 40.67 1.51 o -9 1 1 453.86 444.79 6.32 o -8 1 1 20.16 19.55 1.18 o -7 1 1 134.05 134.24 2.54 o -6 1 1 13.66 17.11 0.88 o -5 1 1 895.94 872.16 9.24 o -4 1 1 385.86 445.08 4.97 o -3 1 1 939.60 986.28 14.96 o -2 1 1 1253.72 1380.93 26.68 o -1 1 1 721.65 696.99 6.05 o 0 1 1 907.10 1083.09 9.21 o 1 1 1 5977.97 6070.63 64.51 o 2 1 1 2.91 1.04 0.21 o 3 1 1 248.64 241.28 2.89 o 4 1 1 50.74 46.52 1.07 o 5 1 1 599.23 590.97 10.52 o 6 1 1 138.78 144.39 2.43 o 7 1 1 107.91 107.09 2.79 o 8 1 1 13.68 14.89 0.88 o 9 1 1 28.31 33.83 1.94 o 10 1 1 2.19 2.93 1.04 o -10 2 1 9.21 10.38 1.54 o -9 2 1 16.49 18.04 3.94 o -8 2 1 8.49 7.31 0.89 o -7 2 1 244.36 225.00 3.49 o -6 2 1 1.78 1.93 0.45 o -5 2 1 11.43 15.83 5.13 o -4 2 1 0.08 0.10 0.27 o -3 2 1 246.07 238.33 3.13 o -2 2 1 4.79 0.07 0.30 o -1 2 1 127.38 110.41 1.31 o 0 2 1 147.90 150.63 1.63 o 1 2 1 4.32 1.52 0.55 o 2 2 1 70.08 60.41 1.58 o 3 2 1 150.98 119.18 2.06 o 4 2 1 215.04 234.36 3.17 o 5 2 1 103.59 116.04 3.76 o 6 2 1 9.20 7.76 0.66 o 7 2 1 34.21 31.72 1.23 o 8 2 1 60.47 57.92 1.79 o 9 2 1 6.02 8.27 1.07 o 10 2 1 11.23 13.56 2.20 o -9 3 1 121.66 121.67 8.25 o -8 3 1 50.24 52.28 2.66 o -7 3 1 103.22 98.10 8.16 o -6 3 1 12.29 12.50 1.65 o -5 3 1 207.59 218.81 3.41 o -4 3 1 507.92 514.31 9.21 o -3 3 1 293.40 273.46 3.80 o -2 3 1 125.25 128.79 1.95 o -1 3 1 72.71 69.52 1.15 o 0 3 1 11.25 4.39 0.34 o 1 3 1 1666.86 1773.84 18.52 o 2 3 1 64.51 64.60 1.55 o 3 3 1 2.82 4.32 0.65 o 4 3 1 35.06 33.11 2.91 o 5 3 1 862.70 843.04 24.44 o 6 3 1 160.85 143.48 4.44 o 7 3 1 0.60 -0.24 0.53 o 8 3 1 0.05 0.92 1.28 o 9 3 1 68.01 83.21 4.22 o -8 4 1 1.56 1.85 0.97 o -7 4 1 37.68 41.54 4.86 o -6 4 1 14.93 16.13 1.43 o -5 4 1 16.55 15.18 1.36 o -4 4 1 18.75 19.76 2.75 o -3 4 1 36.16 34.69 1.75 o -2 4 1 49.49 52.31 1.61 o -1 4 1 52.54 52.68 1.39 o 0 4 1 180.11 189.23 2.83 o 1 4 1 21.30 23.64 1.16 o 2 4 1 2.61 3.56 0.63 o 3 4 1 21.82 20.82 1.13 o 4 4 1 10.28 10.11 0.90 o 5 4 1 194.47 183.42 6.40 o 6 4 1 25.72 27.44 1.62 o 7 4 1 12.82 15.40 1.49 o 8 4 1 17.11 17.78 2.20 o -6 5 1 0.04 -0.98 0.73 o -5 5 1 130.56 119.97 7.33 o -4 5 1 54.91 56.28 3.30 o -3 5 1 3.14 4.43 0.97 o -2 5 1 2.15 2.29 0.91 o -1 5 1 3.17 3.02 0.81 o 0 5 1 237.55 245.67 4.37 o 1 5 1 0.01 0.68 0.66 o 2 5 1 44.21 39.75 1.62 o 3 5 1 28.51 26.03 2.38 o 4 5 1 27.53 27.21 3.85 o 5 5 1 73.58 68.56 4.12 o -1 6 1 8.40 8.02 1.47 o 0 6 1 5.47 5.21 1.23 o 1 6 1 1.95 3.14 1.10 o -10 0 2 88.16 86.65 2.91 o -8 0 2 719.12 731.48 15.21 o -6 0 2 203.06 235.15 6.05 o -4 0 2 55.48 33.72 1.83 o 0 0 2 626.87 493.52 9.62 o 2 0 2 2171.28 1851.85 80.00 o 4 0 2 15.82 11.09 1.28 o 6 0 2 445.30 425.50 7.97 o 8 0 2 18.91 19.79 2.02 o 10 0 2 9.95 13.01 2.02 o -10 1 2 10.36 14.05 1.26 o -9 1 2 2.00 5.42 1.71 o -8 1 2 110.40 110.63 4.56 o -7 1 2 23.28 28.46 3.08 o -6 1 2 518.63 509.76 6.06 o -5 1 2 401.02 471.78 5.42 o -4 1 2 1.83 4.04 0.73 o -3 1 2 169.49 212.25 2.57 o -2 1 2 1771.41 1692.84 14.27 o -1 1 2 53.09 43.58 0.59 o 0 1 2 1335.86 1518.93 11.37 o 1 1 2 2912.33 3213.36 30.96 o 2 1 2 55.06 26.69 0.66 o 3 1 2 370.82 405.81 4.47 o 4 1 2 34.55 41.05 0.94 o 5 1 2 17.97 25.12 2.52 o 6 1 2 25.11 20.62 1.16 o 7 1 2 10.08 9.89 0.69 o 8 1 2 1.51 1.99 0.83 o 9 1 2 6.79 5.44 1.10 o 10 1 2 72.77 75.37 2.97 o -10 2 2 1.85 2.75 1.08 o -9 2 2 7.34 8.69 1.37 o -8 2 2 253.76 256.24 7.15 o -7 2 2 271.37 264.77 4.92 o -6 2 2 3.73 4.41 0.53 o -5 2 2 34.12 33.68 1.00 o -4 2 2 2039.21 2191.68 39.01 o -3 2 2 831.95 944.65 9.72 o -2 2 2 1.07 0.79 0.16 o -1 2 2 78.51 73.16 1.23 o 0 2 2 2103.40 2123.94 17.83 o 1 2 2 0.02 4.89 1.19 o 2 2 2 151.07 138.24 2.97 o 3 2 2 143.85 124.89 2.04 o 4 2 2 332.12 325.06 4.12 o 5 2 2 27.50 22.18 0.91 o 6 2 2 123.82 123.84 2.29 o 7 2 2 15.43 15.82 1.23 o 8 2 2 112.53 113.09 5.32 o 9 2 2 0.32 0.18 0.83 o -9 3 2 0.02 0.03 0.88 o -8 3 2 61.02 60.88 4.31 o -7 3 2 0.48 -0.67 0.73 o -6 3 2 24.78 23.56 2.11 o -5 3 2 60.81 57.11 2.01 o -4 3 2 102.25 102.07 3.28 o -3 3 2 0.78 1.54 0.40 o -2 3 2 0.36 3.57 0.34 o -1 3 2 0.12 1.63 0.29 o 0 3 2 196.98 237.14 4.89 o 1 3 2 15.74 23.85 3.76 o 2 3 2 59.73 53.08 1.44 o 3 3 2 15.99 16.15 0.95 o 4 3 2 42.79 39.18 1.30 o 5 3 2 106.76 104.94 2.22 o 6 3 2 40.53 42.33 1.44 o 7 3 2 7.30 9.04 1.17 o 8 3 2 12.66 15.01 1.49 o -8 4 2 43.28 46.84 3.02 o -7 4 2 9.11 9.18 1.30 o -6 4 2 1.80 2.29 0.91 o -5 4 2 95.10 94.98 2.93 o -4 4 2 977.25 977.88 22.82 o -3 4 2 22.63 21.61 1.54 o -2 4 2 0.02 0.35 0.49 o -1 4 2 15.98 16.97 0.86 o 0 4 2 353.22 364.62 5.19 o 1 4 2 9.13 6.62 0.77 o 2 4 2 0.12 -0.12 0.42 o 3 4 2 1.85 1.89 0.63 o 4 4 2 61.22 55.85 4.25 o 5 4 2 27.90 29.92 1.40 o 6 4 2 97.27 95.94 2.31 o 7 4 2 0.05 0.18 1.10 o -6 5 2 13.75 14.27 3.21 o -5 5 2 15.17 18.05 1.62 o -4 5 2 5.38 7.77 1.23 o -3 5 2 42.45 44.67 2.66 o -2 5 2 70.38 62.87 2.52 o -1 5 2 4.59 1.89 0.70 o 0 5 2 18.88 18.97 1.30 o 1 5 2 192.45 189.98 5.77 o 2 5 2 0.01 0.11 0.59 o 3 5 2 16.27 21.58 1.54 o 4 5 2 0.06 0.02 0.70 o 5 5 2 6.38 7.09 1.14 o -11 0 3 40.92 51.14 3.48 o -9 0 3 128.87 101.35 4.40 o -7 0 3 1061.83 1015.57 19.43 o -5 0 3 596.89 661.83 12.83 o -3 0 3 2683.52 3020.84 35.12 o -1 0 3 124.38 72.78 1.47 o 1 0 3 19388.67 18328.19 305.35 o 3 0 3 989.27 899.34 18.42 o 5 0 3 332.22 314.16 9.81 o 7 0 3 3.37 6.41 1.28 o 9 0 3 0.68 0.92 1.28 o -11 1 3 0.39 1.01 0.81 o -10 1 3 1.10 1.44 0.83 o -9 1 3 304.73 289.47 5.77 o -8 1 3 6.86 10.84 0.97 o -7 1 3 158.65 158.04 2.77 o -6 1 3 247.03 238.30 4.50 o -5 1 3 219.68 187.26 3.64 o -4 1 3 1143.54 1314.93 22.05 o -3 1 3 2709.44 2819.59 23.52 o -2 1 3 736.32 874.20 6.81 o -1 1 3 796.96 804.50 11.30 o 0 1 3 1838.26 2117.72 17.45 o 1 1 3 10453.81 10385.05 100.41 o 2 1 3 192.43 194.81 5.22 o 3 1 3 5.70 4.19 0.29 o 4 1 3 9.98 9.61 0.71 o 5 1 3 1150.91 1023.65 9.23 o 6 1 3 7.95 8.30 0.96 o 7 1 3 0.26 0.09 0.82 o 8 1 3 3.42 3.55 0.83 o 9 1 3 123.94 127.38 12.65 o 10 1 3 35.46 34.05 2.29 o -10 2 3 0.92 0.19 1.74 o -9 2 3 2.77 2.70 1.10 o -8 2 3 143.82 143.66 3.69 o -7 2 3 5.78 7.37 1.04 o -6 2 3 4.76 4.32 0.78 o -5 2 3 15.72 9.11 0.57 o -4 2 3 168.43 211.99 2.88 o -3 2 3 142.65 122.83 2.10 o -2 2 3 108.53 90.38 1.18 o -1 2 3 792.69 774.21 9.81 o 0 2 3 122.84 128.84 1.45 o 1 2 3 590.13 655.88 7.16 o 2 2 3 513.28 508.59 6.66 o 3 2 3 190.84 162.43 4.35 o 4 2 3 154.52 154.98 2.42 o 5 2 3 143.32 142.93 4.05 o 6 2 3 428.83 415.26 10.45 o 7 2 3 19.48 20.61 1.49 o 8 2 3 71.43 79.83 8.80 o 9 2 3 3.30 2.80 1.10 o -9 3 3 36.26 35.25 2.07 o -8 3 3 8.39 12.92 1.43 o -7 3 3 189.69 191.30 17.87 o -6 3 3 17.31 15.84 1.37 o -5 3 3 44.67 45.24 2.11 o -4 3 3 505.45 518.36 20.80 o -3 3 3 973.57 1065.54 10.53 o -2 3 3 0.95 1.85 0.30 o -1 3 3 41.07 36.48 1.02 o 0 3 3 551.41 599.32 5.99 o 1 3 3 101.61 88.63 1.58 o 2 3 3 1.90 4.42 0.65 o 3 3 3 111.46 106.95 4.25 o 4 3 3 111.32 107.85 2.57 o 5 3 3 0.76 0.58 0.51 o 6 3 3 25.41 27.56 1.62 o 7 3 3 40.18 43.35 4.86 o 8 3 3 1.18 2.02 1.28 o -8 4 3 1.55 1.29 1.10 o -7 4 3 18.64 18.03 1.56 o -6 4 3 1.16 2.29 0.91 o -5 4 3 8.04 7.30 1.17 o -4 4 3 138.36 134.85 4.58 o -3 4 3 12.14 14.67 1.09 o -2 4 3 126.68 131.77 4.58 o -1 4 3 165.23 163.72 5.34 o 0 4 3 9.83 7.64 0.85 o 1 4 3 89.91 84.65 2.15 o 2 4 3 8.44 9.30 1.05 o 3 4 3 0.32 0.55 0.53 o 4 4 3 34.25 28.65 2.23 o 5 4 3 33.73 33.75 1.43 o 6 4 3 18.15 22.98 1.83 o 7 4 3 6.42 6.73 1.10 o -6 5 3 14.41 17.78 1.67 o -5 5 3 1.61 1.01 0.91 o -4 5 3 3.81 6.60 1.23 o -3 5 3 214.28 193.56 5.96 o -2 5 3 80.70 79.50 7.42 o -1 5 3 0.04 -0.12 0.63 o 0 5 3 0.68 0.75 0.62 o 1 5 3 64.94 57.75 2.04 o 2 5 3 56.43 52.94 1.90 o 3 5 3 1.98 2.50 0.74 o 4 5 3 17.12 17.08 2.28 o 5 5 3 1.70 1.65 1.10 o -10 0 4 17.97 17.60 2.20 o -8 0 4 1487.58 1517.76 28.04 o -6 0 4 67.27 64.70 2.93 o -4 0 4 3033.23 3260.04 54.43 o -2 0 4 1649.78 1858.21 24.78 o 0 0 4 238.54 181.36 2.17 o 2 0 4 1551.25 1541.77 26.39 o 4 0 4 768.25 706.65 9.12 o 6 0 4 465.54 465.72 10.26 o 8 0 4 15.35 15.03 1.83 o -11 1 4 10.51 11.04 1.20 o -10 1 4 84.51 89.92 3.11 o -9 1 4 122.71 113.73 3.37 o -8 1 4 154.02 146.64 8.89 o -7 1 4 2.25 3.27 0.61 o -6 1 4 431.53 421.77 6.67 o -5 1 4 0.49 2.52 0.42 o -4 1 4 79.06 107.97 1.71 o -3 1 4 738.23 878.97 7.08 o -2 1 4 366.91 330.82 3.43 o -1 1 4 508.33 530.21 8.41 o 0 1 4 2.82 1.82 0.27 o 1 1 4 0.16 1.03 0.23 o 2 1 4 1160.72 1149.26 34.44 o 3 1 4 12.39 10.50 2.22 o 4 1 4 187.61 155.20 2.08 o 5 1 4 39.90 37.91 1.19 o 6 1 4 50.25 54.19 3.48 o 7 1 4 13.58 15.03 1.23 o 8 1 4 2.60 1.93 0.83 o 9 1 4 11.39 12.87 1.36 o -10 2 4 0.01 1.97 1.05 o -9 2 4 1.26 1.82 1.01 o -8 2 4 522.94 495.01 21.17 o -7 2 4 15.27 13.34 1.30 o -6 2 4 14.07 15.43 1.17 o -5 2 4 10.09 8.66 0.83 o -4 2 4 493.21 472.29 5.71 o -3 2 4 392.56 431.70 4.53 o -2 2 4 424.70 434.95 4.48 o -1 2 4 264.85 310.17 2.93 o 0 2 4 327.22 326.84 3.03 o 1 2 4 0.46 0.92 0.55 o 2 2 4 1609.24 1702.42 23.48 o 3 2 4 0.00 0.73 0.39 o 4 2 4 37.68 33.30 1.03 o 5 2 4 0.08 0.49 0.40 o 6 2 4 162.07 160.41 3.69 o 7 2 4 29.27 29.65 1.75 o 8 2 4 5.23 5.59 1.10 o 9 2 4 3.05 1.27 0.97 o -9 3 4 31.92 30.93 2.07 o -8 3 4 19.12 16.33 1.56 o -7 3 4 76.14 73.65 5.59 o -6 3 4 469.37 465.73 20.71 o -5 3 4 4.61 4.30 0.83 o -4 3 4 29.02 38.92 1.38 o -3 3 4 292.79 309.19 4.58 o -2 3 4 410.67 429.10 4.75 o -1 3 4 196.11 192.57 3.89 o 0 3 4 39.16 33.18 1.27 o 1 3 4 14.97 20.54 0.82 o 2 3 4 299.09 315.63 4.37 o 3 3 4 41.72 41.46 1.50 o 4 3 4 26.69 25.56 1.14 o 5 3 4 2.52 2.75 0.78 o 6 3 4 238.07 222.14 6.78 o 7 3 4 61.44 63.78 3.67 o 8 3 4 11.17 15.37 1.62 o -8 4 4 21.26 22.80 2.84 o -7 4 4 108.44 121.63 12.55 o -6 4 4 2.37 1.74 0.91 o -5 4 4 25.80 27.10 1.75 o -4 4 4 18.88 21.41 1.62 o -3 4 4 279.87 287.88 5.67 o -2 4 4 51.58 48.34 1.89 o -1 4 4 21.88 19.82 1.15 o 0 4 4 59.17 61.45 2.13 o 1 4 4 360.11 365.90 6.03 o 2 4 4 125.89 120.68 3.09 o 3 4 4 27.26 21.86 1.20 o 4 4 4 6.33 5.70 0.91 o 5 4 4 15.69 15.79 1.32 o 6 4 4 0.47 1.80 0.83 o 7 4 4 4.05 3.30 1.65 o -6 5 4 2.79 2.56 1.10 o -5 5 4 14.98 15.19 1.62 o -4 5 4 110.42 102.01 5.13 o -3 5 4 5.20 7.09 1.02 o -2 5 4 0.72 0.24 0.70 o -1 5 4 10.83 13.54 1.15 o 0 5 4 0.60 0.47 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