#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213646.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_2213646_Fobs loop_ _publ_author_name 'Guo, Huan-Mei' _publ_section_title ; 3,4-Dichlorohypnone ; _journal_coeditor_code AT2284 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2812 _journal_volume 63 _journal_year 2007 _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 102.717 _cell_angle_gamma 90.000 _cell_length_a 7.2878 _cell_length_b 10.5968 _cell_length_c 10.6100 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7980 _[local]_cod_data_source_file at2284Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70412D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.47 _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 1051.43 1061.09 18.17 o 2 0 0 1863.54 2082.09 34.84 o 3 0 0 872.25 825.85 14.45 o 4 0 0 1022.20 1070.48 18.78 o 5 0 0 294.47 287.28 6.23 o 6 0 0 123.51 118.27 3.61 o 7 0 0 0.31 0.71 0.83 o 8 0 0 6.85 9.42 1.39 o 1 1 0 282.83 273.61 3.56 o 2 1 0 16762.21 16015.72 287.87 o 3 1 0 168.63 160.59 2.48 o 4 1 0 278.41 250.10 4.20 o 5 1 0 8.80 7.62 0.70 o 6 1 0 2.76 1.99 0.61 o 7 1 0 10.67 10.60 0.93 o 8 1 0 36.79 37.09 1.65 o 0 2 0 198.80 211.78 4.14 o 1 2 0 619.28 638.69 5.50 o 2 2 0 5124.25 5201.76 74.16 o 3 2 0 66.06 68.24 1.10 o 4 2 0 196.86 223.59 3.45 o 5 2 0 0.64 0.15 0.41 o 6 2 0 273.95 275.43 4.53 o 7 2 0 71.73 79.52 2.18 o 8 2 0 1.38 -0.25 0.64 o 1 3 0 412.69 374.89 4.29 o 2 3 0 29.11 32.14 0.55 o 3 3 0 75.64 95.72 1.38 o 4 3 0 2234.68 2371.67 19.72 o 5 3 0 176.32 179.22 2.53 o 6 3 0 22.48 18.13 1.21 o 7 3 0 11.17 10.60 0.80 o 8 3 0 13.27 12.87 0.91 o 0 4 0 1522.98 1415.23 24.35 o 1 4 0 116.54 132.57 3.66 o 2 4 0 1648.58 1741.14 24.34 o 3 4 0 3.32 3.32 0.29 o 4 4 0 317.02 347.58 3.47 o 5 4 0 155.39 149.52 2.10 o 6 4 0 116.67 116.65 2.37 o 7 4 0 10.94 13.22 1.49 o 8 4 0 1.09 0.25 0.81 o 1 5 0 684.80 684.29 7.44 o 2 5 0 2845.94 2906.58 35.80 o 3 5 0 853.91 871.91 13.86 o 4 5 0 276.09 275.30 2.90 o 5 5 0 55.34 53.62 1.32 o 6 5 0 13.14 11.69 0.80 o 7 5 0 14.31 13.95 1.11 o 8 5 0 17.55 16.53 1.29 o 0 6 0 2458.73 2573.15 30.21 o 1 6 0 397.48 412.30 3.84 o 2 6 0 75.55 71.35 1.75 o 3 6 0 104.24 92.82 1.61 o 4 6 0 48.02 44.44 1.24 o 5 6 0 115.11 117.46 2.31 o 6 6 0 98.90 98.23 2.04 o 7 6 0 2.23 3.94 0.84 o 1 7 0 53.42 49.32 0.89 o 2 7 0 20.75 22.12 0.67 o 3 7 0 3.96 3.92 1.08 o 4 7 0 50.58 48.21 1.25 o 5 7 0 37.57 39.51 1.25 o 6 7 0 34.00 33.93 1.22 o 7 7 0 7.93 7.73 0.99 o 0 8 0 27.37 30.69 1.55 o 1 8 0 81.93 76.72 2.50 o 2 8 0 0.52 0.63 0.72 o 3 8 0 94.05 92.47 1.75 o 4 8 0 58.96 60.38 1.46 o 5 8 0 0.98 0.27 0.50 o 6 8 0 0.19 0.95 0.63 o 7 8 0 10.18 11.87 0.96 o 1 9 0 62.53 63.11 1.66 o 2 9 0 61.51 62.51 1.92 o 3 9 0 20.66 19.42 2.12 o 4 9 0 2.86 4.91 1.06 o 5 9 0 9.27 9.88 0.84 o 6 9 0 11.32 11.05 0.91 o 0 10 0 99.23 94.93 2.34 o 1 10 0 74.46 77.28 2.79 o 2 10 0 84.99 89.18 2.41 o 3 10 0 68.52 73.15 3.36 o 4 10 0 72.96 77.59 2.42 o 5 10 0 7.05 6.89 1.06 o 1 11 0 4.72 3.97 0.80 o 2 11 0 15.78 16.40 1.30 o 3 11 0 16.71 16.44 1.32 o 4 11 0 47.07 52.07 2.04 o 0 12 0 4.67 5.70 1.51 o 1 12 0 57.86 57.53 1.80 o 2 12 0 0.57 0.31 0.60 o 3 12 0 75.11 79.54 2.53 o 1 13 0 100.78 112.15 3.11 o -9 1 1 5.69 6.34 0.94 o -8 1 1 32.77 32.46 1.55 o -7 1 1 5.54 4.43 0.71 o -6 1 1 39.19 36.83 1.44 o -5 1 1 135.72 133.68 4.98 o -4 1 1 1369.24 1463.99 19.58 o -3 1 1 51.85 59.95 1.21 o -2 1 1 13737.68 12747.67 170.27 o -1 1 1 1945.09 1789.32 30.58 o 0 1 1 2955.25 2791.30 48.09 o 1 1 1 649.24 663.50 5.64 o 2 1 1 0.74 -0.25 0.25 o 3 1 1 387.95 369.67 5.33 o 4 1 1 47.47 50.09 1.31 o 5 1 1 41.71 40.01 1.28 o 6 1 1 3.10 4.24 0.71 o 7 1 1 0.22 0.18 0.58 o 8 1 1 12.03 10.36 1.10 o -8 2 1 2.40 0.68 0.69 o -7 2 1 36.69 37.14 1.67 o -6 2 1 439.70 423.55 6.24 o -5 2 1 1.74 3.79 0.54 o -4 2 1 1923.19 2012.01 24.34 o -3 2 1 553.03 531.74 5.49 o -2 2 1 25.22 36.49 0.57 o -1 2 1 190.12 206.96 1.91 o 0 2 1 924.67 971.71 9.60 o 1 2 1 126.28 125.40 1.14 o 2 2 1 34.09 27.11 0.51 o 3 2 1 81.43 74.42 1.19 o 4 2 1 50.70 55.58 1.39 o 5 2 1 0.18 0.48 0.43 o 6 2 1 12.88 12.12 0.99 o 7 2 1 0.01 0.10 0.62 o 8 2 1 4.46 4.58 0.89 o -8 3 1 8.50 5.88 0.73 o -7 3 1 6.87 5.12 0.64 o -6 3 1 17.20 12.92 1.08 o -5 3 1 24.41 20.22 0.70 o -4 3 1 0.20 1.61 0.85 o -3 3 1 105.44 105.97 1.29 o -2 3 1 548.21 568.15 9.13 o -1 3 1 809.24 875.70 7.48 o 0 3 1 291.90 316.82 2.54 o 1 3 1 365.80 368.57 2.93 o 2 3 1 1356.53 1363.38 13.02 o 3 3 1 733.12 749.75 6.58 o 4 3 1 104.65 102.10 2.79 o 5 3 1 51.04 49.50 1.18 o 6 3 1 22.69 21.94 0.94 o 7 3 1 18.77 20.23 0.96 o 8 3 1 6.69 7.01 0.82 o -8 4 1 17.16 15.50 1.24 o -7 4 1 0.56 -0.30 0.53 o -6 4 1 22.03 26.70 1.21 o -5 4 1 90.53 89.41 1.40 o -4 4 1 666.51 682.55 6.16 o -3 4 1 102.47 109.68 1.21 o -2 4 1 201.95 227.68 5.02 o -1 4 1 1351.98 1348.48 12.96 o 0 4 1 2388.94 2419.18 20.07 o 1 4 1 3275.47 3312.69 41.54 o 2 4 1 253.99 289.87 2.73 o 3 4 1 853.78 867.03 7.55 o 4 4 1 469.12 445.41 4.29 o 5 4 1 163.13 159.85 2.39 o 6 4 1 6.34 7.93 0.69 o 7 4 1 5.76 6.05 0.92 o 8 4 1 5.74 7.80 1.77 o -8 5 1 0.14 0.07 0.76 o -7 5 1 3.96 2.74 0.94 o -6 5 1 1.60 0.85 0.50 o -5 5 1 65.26 61.77 3.14 o -4 5 1 58.09 51.49 0.94 o -3 5 1 369.68 364.93 3.49 o -2 5 1 371.42 394.65 3.69 o -1 5 1 50.34 52.10 0.96 o 0 5 1 1225.77 1364.54 10.25 o 1 5 1 1397.17 1454.09 11.26 o 2 5 1 0.85 1.36 0.29 o 3 5 1 157.57 146.33 1.72 o 4 5 1 30.85 36.86 1.08 o 5 5 1 50.39 47.01 1.28 o 6 5 1 118.70 118.33 2.70 o 7 5 1 23.84 27.50 1.64 o 8 5 1 0.09 0.48 0.78 o -8 6 1 6.76 7.64 1.06 o -7 6 1 68.27 66.38 2.10 o -6 6 1 15.92 15.85 0.91 o -5 6 1 26.82 23.26 0.97 o -4 6 1 6.97 5.80 0.58 o -3 6 1 763.37 748.65 7.77 o -2 6 1 811.50 821.65 14.49 o -1 6 1 703.49 739.45 12.13 o 0 6 1 465.77 513.98 8.79 o 1 6 1 414.02 426.84 4.38 o 2 6 1 250.44 253.22 2.62 o 3 6 1 35.28 30.87 0.90 o 4 6 1 2.74 3.62 0.50 o 5 6 1 15.25 15.99 0.89 o 6 6 1 5.99 7.45 0.73 o 7 6 1 14.28 12.99 1.32 o -7 7 1 0.00 -0.03 0.55 o -6 7 1 18.73 19.98 0.99 o -5 7 1 206.21 199.45 2.95 o -4 7 1 93.16 89.00 1.72 o -3 7 1 421.91 414.61 4.78 o -2 7 1 55.10 58.66 1.98 o -1 7 1 1083.68 1083.47 9.34 o 0 7 1 365.77 340.10 3.99 o 1 7 1 305.50 310.93 3.55 o 2 7 1 3.28 2.98 0.36 o 3 7 1 9.50 8.47 0.63 o 4 7 1 66.98 65.13 1.47 o 5 7 1 28.45 26.57 1.18 o 6 7 1 11.71 11.73 0.89 o 7 7 1 0.73 0.73 1.02 o -7 8 1 20.22 19.56 1.06 o -6 8 1 22.00 21.43 1.06 o -5 8 1 40.19 35.36 1.19 o -4 8 1 6.46 6.71 0.68 o -3 8 1 48.20 47.58 1.25 o -2 8 1 0.83 2.38 1.02 o -1 8 1 1520.52 1472.89 32.19 o 0 8 1 359.77 370.13 4.42 o 1 8 1 2.07 1.47 0.79 o 2 8 1 56.27 50.89 1.67 o 3 8 1 314.83 306.62 5.25 o 4 8 1 93.76 92.09 1.83 o 5 8 1 16.55 19.99 0.97 o 6 8 1 12.12 13.92 0.96 o -6 9 1 0.28 -0.56 0.56 o -5 9 1 27.11 27.01 1.14 o -4 9 1 33.10 29.63 2.51 o -3 9 1 372.36 354.56 7.77 o -2 9 1 37.89 34.93 1.55 o -1 9 1 67.04 62.66 1.54 o 0 9 1 97.62 100.14 1.92 o 1 9 1 1347.89 1352.14 29.21 o 2 9 1 754.94 775.70 13.00 o 3 9 1 103.93 112.45 2.63 o 4 9 1 12.69 12.78 1.14 o 5 9 1 47.90 49.28 1.85 o 6 9 1 88.83 84.97 2.03 o -5 10 1 47.29 39.30 1.77 o -4 10 1 2.88 3.08 0.81 o -3 10 1 183.00 183.17 3.65 o -2 10 1 14.91 13.34 0.91 o -1 10 1 226.05 219.70 3.25 o 0 10 1 37.83 36.29 1.24 o 1 10 1 160.40 158.36 3.25 o 2 10 1 51.03 49.25 2.42 o 3 10 1 306.62 311.68 5.21 o 4 10 1 249.35 237.49 10.52 o 5 10 1 55.71 60.90 3.06 o -5 11 1 225.10 240.59 11.84 o -4 11 1 17.36 20.23 1.45 o -3 11 1 10.86 9.16 1.27 o -2 11 1 2.61 1.96 0.68 o -1 11 1 129.14 131.58 2.47 o 0 11 1 102.07 106.52 2.17 o 1 11 1 61.85 59.54 2.00 o 2 11 1 1.81 1.93 0.82 o 3 11 1 57.41 57.71 3.50 o 4 11 1 10.09 11.64 1.18 o -3 12 1 135.05 143.07 7.50 o -2 12 1 95.94 99.35 2.36 o -1 12 1 63.64 64.82 1.80 o 0 12 1 3.66 3.86 1.01 o 1 12 1 15.54 16.74 1.74 o 2 12 1 56.84 60.37 3.63 o 3 12 1 14.37 15.92 1.41 o -1 13 1 8.79 10.29 1.32 o 0 13 1 49.19 51.50 2.14 o 1 13 1 84.35 98.06 2.87 o -9 0 2 1.20 3.66 1.21 o -8 0 2 7.67 8.55 1.38 o -7 0 2 3.77 3.13 0.99 o -6 0 2 40.06 39.95 1.96 o -5 0 2 5.65 7.34 0.99 o -4 0 2 2.81 1.64 0.61 o -3 0 2 728.02 808.90 14.17 o -2 0 2 10038.07 9895.11 318.53 o -1 0 2 375.46 369.91 6.61 o 0 0 2 541.69 476.48 13.34 o 1 0 2 861.65 858.39 14.77 o 2 0 2 551.12 510.36 9.13 o 3 0 2 1022.90 1008.64 17.60 o 4 0 2 246.97 206.44 4.71 o 5 0 2 193.90 195.55 4.81 o 6 0 2 28.35 31.41 1.89 o 7 0 2 27.33 30.37 2.01 o 8 0 2 30.85 33.15 2.25 o -9 1 2 1.53 2.77 0.83 o -8 1 2 40.11 41.63 1.69 o -7 1 2 8.07 9.75 0.88 o -6 1 2 75.65 83.98 9.12 o -5 1 2 0.74 0.30 0.44 o -4 1 2 1513.35 1693.91 20.42 o -3 1 2 2.40 4.22 0.45 o -2 1 2 3427.15 3341.96 31.69 o -1 1 2 0.11 0.21 0.15 o 0 1 2 4596.65 4442.66 73.90 o 1 1 2 633.59 592.82 8.63 o 2 1 2 389.13 379.85 4.97 o 3 1 2 0.30 1.07 0.34 o 4 1 2 147.34 139.02 2.50 o 5 1 2 276.47 275.16 4.38 o 6 1 2 31.68 32.02 1.67 o 7 1 2 46.92 55.91 1.89 o 8 1 2 2.81 2.95 0.87 o -9 2 2 6.60 8.30 1.03 o -8 2 2 54.96 56.15 1.93 o -7 2 2 7.10 8.85 0.93 o -6 2 2 158.71 145.61 3.58 o -5 2 2 2.69 1.22 0.46 o -4 2 2 3974.17 4143.70 39.33 o -3 2 2 1182.66 1197.12 12.56 o -2 2 2 3561.20 3469.86 28.33 o -1 2 2 64.28 79.05 0.91 o 0 2 2 1051.55 1006.43 8.48 o 1 2 2 3788.53 3739.86 31.67 o 2 2 2 2230.32 2267.41 18.67 o 3 2 2 339.38 311.35 4.34 o 4 2 2 109.11 117.50 3.99 o 5 2 2 13.81 12.54 0.87 o 6 2 2 144.40 148.53 3.04 o 7 2 2 25.10 25.18 1.32 o 8 2 2 0.99 1.99 0.67 o -8 3 2 28.41 21.82 1.28 o -7 3 2 13.28 14.26 0.92 o -6 3 2 1245.78 1206.45 25.75 o -5 3 2 250.77 242.08 2.80 o -4 3 2 73.38 64.51 1.04 o -3 3 2 167.24 164.05 1.76 o -2 3 2 892.39 883.97 9.98 o -1 3 2 3979.40 3872.69 68.76 o 0 3 2 8280.12 7973.79 106.45 o 1 3 2 7.04 13.62 0.34 o 2 3 2 0.52 1.03 0.19 o 3 3 2 811.89 781.05 6.87 o 4 3 2 404.71 424.13 4.79 o 5 3 2 156.39 152.18 2.33 o 6 3 2 33.31 33.67 1.12 o 7 3 2 7.81 10.95 0.84 o 8 3 2 38.62 35.84 1.57 o -8 4 2 119.53 109.84 2.80 o -7 4 2 1.95 0.72 0.61 o -6 4 2 54.47 65.71 6.72 o -5 4 2 76.07 73.74 1.24 o -4 4 2 293.00 312.90 3.99 o -3 4 2 38.98 36.75 0.68 o -2 4 2 793.30 803.54 6.89 o -1 4 2 225.11 243.41 2.09 o 0 4 2 1716.86 1976.76 14.61 o 1 4 2 243.80 232.80 2.03 o 2 4 2 2050.99 2199.69 16.27 o 3 4 2 273.95 266.83 2.74 o 4 4 2 59.24 54.83 1.03 o 5 4 2 4.95 5.82 0.57 o 6 4 2 0.64 0.32 0.47 o 7 4 2 16.32 17.97 1.25 o 8 4 2 9.44 9.97 1.54 o -8 5 2 23.07 25.54 1.46 o -7 5 2 42.63 46.87 1.72 o -6 5 2 45.01 48.38 1.34 o -5 5 2 53.06 51.22 1.27 o -4 5 2 2.20 2.34 0.73 o -3 5 2 111.05 120.28 1.89 o -2 5 2 359.47 379.59 3.11 o -1 5 2 400.17 412.68 3.39 o 0 5 2 566.01 659.25 5.16 o 1 5 2 154.43 168.33 1.60 o 2 5 2 1778.33 1813.05 15.11 o 3 5 2 16.70 17.89 0.56 o 4 5 2 7.93 8.55 0.52 o 5 5 2 70.11 68.08 1.56 o 6 5 2 71.20 67.55 2.02 o 7 5 2 43.88 48.61 1.88 o -8 6 2 0.02 -0.14 0.67 o -7 6 2 0.55 0.24 0.55 o -6 6 2 3.06 2.06 0.55 o -5 6 2 127.01 130.08 2.17 o -4 6 2 95.20 104.92 1.81 o -3 6 2 120.91 114.34 1.83 o -2 6 2 347.97 403.30 6.65 o -1 6 2 0.09 0.10 0.23 o 0 6 2 173.07 150.45 1.50 o 1 6 2 18.95 17.42 0.44 o 2 6 2 7.08 8.28 0.38 o 3 6 2 84.07 76.18 1.22 o 4 6 2 635.32 635.16 9.99 o 5 6 2 33.76 36.65 1.18 o 6 6 2 5.97 4.67 0.88 o 7 6 2 14.95 14.19 1.24 o -7 7 2 6.37 8.07 0.94 o -6 7 2 2.57 2.58 0.60 o -5 7 2 60.80 62.91 1.71 o -4 7 2 520.22 547.60 6.12 o -3 7 2 123.44 124.42 2.54 o -2 7 2 792.82 842.72 7.54 o -1 7 2 413.69 423.09 5.90 o 0 7 2 333.01 339.11 3.35 o 1 7 2 10.92 15.53 0.60 o 2 7 2 34.18 34.22 0.85 o 3 7 2 82.56 82.17 1.92 o 4 7 2 13.58 12.88 0.81 o 5 7 2 67.24 66.50 1.61 o 6 7 2 11.88 11.39 0.89 o 7 7 2 0.97 0.12 0.75 o -7 8 2 0.05 -0.72 0.72 o -6 8 2 3.51 3.62 0.65 o -5 8 2 0.03 -0.21 0.49 o -4 8 2 83.13 88.11 1.76 o -3 8 2 487.85 500.47 7.91 o -2 8 2 885.10 883.97 10.78 o -1 8 2 205.36 208.70 3.48 o 0 8 2 304.54 309.48 3.87 o 1 8 2 339.49 330.75 4.04 o 2 8 2 223.36 216.01 4.47 o 3 8 2 30.04 25.98 0.98 o 4 8 2 29.00 22.94 1.00 o 5 8 2 39.53 38.44 1.28 o 6 8 2 11.75 8.72 0.88 o -6 9 2 14.37 16.53 1.03 o -5 9 2 6.91 5.62 0.90 o -4 9 2 0.64 0.03 0.66 o -3 9 2 7.65 7.74 0.89 o -2 9 2 5.70 5.80 0.68 o -1 9 2 126.90 122.82 2.89 o 0 9 2 352.76 350.76 4.38 o 1 9 2 4.74 5.61 0.79 o 2 9 2 26.42 21.43 1.23 o 3 9 2 16.29 12.45 1.05 o 4 9 2 12.64 10.60 1.02 o 5 9 2 1.25 0.43 0.69 o 6 9 2 0.02 -0.58 0.58 o -6 10 2 11.70 15.81 1.87 o -5 10 2 1.60 1.54 0.73 o -4 10 2 2.63 2.59 0.83 o -3 10 2 87.59 82.40 1.89 o -2 10 2 52.32 49.82 1.98 o -1 10 2 32.37 34.79 1.24 o 0 10 2 164.77 173.81 2.76 o 1 10 2 9.71 12.19 1.07 o 2 10 2 3.42 2.29 0.76 o 3 10 2 2.97 2.83 0.83 o 4 10 2 24.85 23.02 1.58 o 5 10 2 43.40 41.39 2.07 o -5 11 2 16.99 20.25 1.49 o -4 11 2 39.04 39.34 1.45 o -3 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