#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214018.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_2214018_Fobs loop_ _publ_author_name 'Li, Tong-De' 'Tian, Na-Na' 'Bi, Sai' 'Wan, Jun' _publ_section_title ; 1-(3,4-Dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one ; _journal_coeditor_code AT2305 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3063 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.830 _cell_angle_beta 78.724 _cell_angle_gamma 75.612 _cell_length_a 6.8296 _cell_length_b 7.1403 _cell_length_c 12.3933 _exptl_crystal_F_000 276.00 _reflns_d_resolution_high 0.8096 _[local]_cod_data_source_file at2305Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q345m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 102.25 _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 0 314.76 317.55 4.17 o 2 0 0 3580.45 3430.26 26.36 o 3 0 0 490.26 546.59 4.49 o 4 0 0 91.48 70.96 1.07 o 5 0 0 0.16 0.16 0.34 o 6 0 0 1.14 0.20 0.47 o 7 0 0 17.20 17.14 1.47 o 8 0 0 5.33 7.76 1.31 o -7 1 0 0.02 -0.47 0.47 o -6 1 0 90.70 86.95 2.91 o -5 1 0 10.28 7.95 0.90 o -4 1 0 250.77 236.61 3.45 o -3 1 0 8.88 12.53 0.42 o -2 1 0 1769.31 1817.97 17.85 o -1 1 0 822.04 832.56 8.44 o 0 1 0 1.60 1.34 0.10 o 1 1 0 1140.70 1243.07 9.68 o 2 1 0 249.44 246.04 2.17 o 3 1 0 0.45 1.50 0.16 o 4 1 0 99.77 123.76 2.26 o 5 1 0 18.34 20.06 1.22 o 6 1 0 126.59 113.25 3.28 o 7 1 0 134.14 123.40 3.70 o 8 1 0 11.26 13.51 1.54 o -7 2 0 0.38 0.51 0.57 o -6 2 0 90.28 92.29 3.11 o -5 2 0 3.88 4.27 0.75 o -4 2 0 240.24 225.25 2.62 o -3 2 0 554.12 568.07 6.50 o -2 2 0 615.69 623.31 6.92 o -1 2 0 35.49 27.10 0.60 o 0 2 0 47.63 60.27 0.91 o 1 2 0 631.34 738.06 5.75 o 2 2 0 2.05 2.09 0.19 o 3 2 0 481.82 510.06 4.32 o 4 2 0 131.37 132.33 1.61 o 5 2 0 6.37 5.19 0.77 o 6 2 0 2.30 2.57 0.73 o 7 2 0 7.34 6.83 1.07 o 8 2 0 4.54 5.48 1.10 o -6 3 0 6.33 6.43 1.03 o -5 3 0 25.48 27.73 1.58 o -4 3 0 69.74 73.02 1.84 o -2 3 0 6.52 9.66 0.63 o -1 3 0 76.32 71.86 1.23 o 0 3 0 269.83 304.43 2.17 o 1 3 0 1.89 2.83 0.25 o 2 3 0 0.11 0.61 0.21 o 3 3 0 251.99 250.21 2.61 o 4 3 0 7.96 5.24 1.13 o 5 3 0 174.00 183.32 4.00 o 6 3 0 37.90 35.11 1.81 o 7 3 0 27.26 30.06 1.86 o 8 3 0 8.35 7.19 1.24 o -6 4 0 17.68 23.08 1.72 o -5 4 0 3.71 5.16 0.90 o -4 4 0 30.43 28.33 1.22 o -3 4 0 5.23 2.91 0.50 o -2 4 0 20.16 17.84 0.92 o -1 4 0 178.55 185.82 2.36 o 0 4 0 22.62 21.64 0.43 o 1 4 0 195.63 191.10 3.47 o 2 4 0 141.54 140.60 1.90 o 3 4 0 1.12 0.64 0.20 o 4 4 0 139.91 136.90 1.95 o 5 4 0 0.04 0.19 0.42 o 6 4 0 3.50 3.93 0.83 o 7 4 0 5.88 5.46 1.06 o 8 4 0 0.11 -0.45 0.45 o -5 5 0 10.38 10.35 1.19 o -4 5 0 53.57 52.09 1.81 o -3 5 0 29.33 25.72 1.27 o -2 5 0 5.59 3.43 0.54 o -1 5 0 18.00 15.58 0.68 o 0 5 0 1.08 1.00 0.24 o 1 5 0 380.97 377.10 5.90 o 2 5 0 51.14 47.85 1.13 o 3 5 0 319.73 325.74 6.06 o 4 5 0 0.17 -0.16 0.19 o 5 5 0 186.49 181.21 4.31 o 6 5 0 5.59 5.97 0.98 o 7 5 0 0.86 2.12 0.78 o -4 6 0 0.27 0.72 0.34 o -2 6 0 9.52 8.63 0.85 o -1 6 0 193.64 181.75 3.40 o 0 6 0 0.58 0.83 0.33 o 1 6 0 90.63 84.98 1.70 o 2 6 0 80.19 74.43 1.57 o 3 6 0 75.35 78.41 3.10 o 4 6 0 1.56 1.44 0.34 o 5 6 0 63.64 64.68 2.57 o 6 6 0 28.17 27.04 1.84 o 7 6 0 1.28 1.75 0.78 o -3 7 0 148.25 153.71 3.69 o -2 7 0 8.02 7.69 0.94 o -1 7 0 138.05 127.97 3.24 o 0 7 0 20.02 16.32 0.83 o 1 7 0 33.12 33.56 1.16 o 2 7 0 16.36 15.57 0.79 o 3 7 0 46.96 44.37 3.01 o 4 7 0 0.09 -0.04 0.24 o 5 7 0 54.00 50.97 2.36 o 6 7 0 14.94 14.62 1.45 o -1 8 0 0.28 0.10 0.40 o 0 8 0 10.91 8.48 1.00 o 1 8 0 2.37 2.39 0.67 o 2 8 0 9.01 7.58 0.91 o 3 8 0 59.40 59.26 2.22 o 4 8 0 10.62 12.12 1.47 o -4 -8 1 0.61 0.82 0.48 o -3 -8 1 0.82 1.88 0.58 o -2 -8 1 0.61 0.61 0.43 o -1 -8 1 49.87 53.65 2.19 o 0 -8 1 3.66 3.57 0.77 o 1 -8 1 20.70 23.20 1.50 o -6 -7 1 43.61 48.16 2.43 o -5 -7 1 0.03 -0.16 0.39 o -4 -7 1 12.75 12.41 0.81 o -3 -7 1 0.93 1.11 0.32 o -2 -7 1 4.23 3.05 0.63 o -1 -7 1 10.43 10.44 0.97 o 0 -7 1 22.23 21.11 1.27 o 1 -7 1 4.13 3.28 0.66 o 2 -7 1 11.48 10.13 1.01 o 3 -7 1 30.68 30.30 1.63 o -6 -6 1 86.11 95.93 3.35 o -5 -6 1 113.39 113.15 3.45 o -4 -6 1 13.26 11.72 0.68 o -3 -6 1 320.38 328.24 3.90 o -2 -6 1 48.78 46.59 1.56 o -1 -6 1 24.21 19.85 0.81 o 0 -6 1 34.12 31.87 1.02 o 1 -6 1 126.15 114.60 2.07 o 2 -6 1 5.53 4.32 0.65 o 3 -6 1 0.48 0.21 0.35 o 4 -6 1 2.73 3.08 0.59 o -7 -5 1 25.09 24.78 1.81 o -6 -5 1 19.00 17.32 1.45 o -5 -5 1 112.72 124.47 3.43 o -4 -5 1 0.09 0.36 0.24 o -3 -5 1 23.52 25.03 1.89 o -2 -5 1 57.19 58.26 1.26 o -1 -5 1 49.03 51.83 3.39 o 0 -5 1 29.35 29.47 0.89 o 1 -5 1 154.06 147.14 3.08 o 2 -5 1 29.66 26.15 1.22 o 3 -5 1 154.47 153.00 3.25 o 4 -5 1 243.88 249.05 4.36 o -7 -4 1 8.40 9.31 1.24 o -6 -4 1 33.54 27.08 1.69 o -5 -4 1 20.16 20.21 1.34 o -4 -4 1 0.14 0.63 0.22 o -3 -4 1 52.00 49.42 1.08 o -2 -4 1 46.46 46.85 1.23 o -1 -4 1 35.22 41.79 0.95 o 0 -4 1 324.50 327.84 2.49 o 1 -4 1 581.33 596.90 4.41 o 2 -4 1 278.39 285.99 4.34 o 3 -4 1 238.99 248.19 4.01 o 4 -4 1 30.99 34.48 1.31 o 5 -4 1 44.81 44.27 2.06 o 6 -4 1 3.79 5.87 0.99 o -8 -3 1 5.59 6.56 1.18 o -7 -3 1 3.32 3.94 0.94 o -6 -3 1 45.00 46.61 2.09 o -5 -3 1 11.59 9.42 0.99 o -4 -3 1 0.25 0.14 0.18 o -3 -3 1 467.76 472.10 4.30 o -2 -3 1 179.96 167.52 1.95 o -1 -3 1 549.41 558.39 4.75 o 0 -3 1 327.16 328.05 3.12 o 1 -3 1 116.72 113.36 1.37 o 2 -3 1 497.06 506.96 6.18 o 3 -3 1 52.12 50.76 1.41 o 4 -3 1 182.57 183.85 2.42 o 5 -3 1 34.09 34.66 1.75 o 6 -3 1 10.43 9.41 1.16 o -8 -2 1 3.77 3.90 1.07 o -7 -2 1 10.54 9.41 1.22 o -6 -2 1 1.14 0.82 0.50 o -5 -2 1 56.26 53.89 2.03 o -4 -2 1 195.10 210.24 2.34 o -3 -2 1 94.08 98.84 3.01 o -2 -2 1 373.34 375.51 3.58 o -1 -2 1 0.55 -0.21 0.21 o 0 -2 1 3263.17 3262.51 19.93 o 1 -2 1 777.53 849.31 6.63 o 2 -2 1 164.71 158.53 2.38 o 3 -2 1 1.35 1.56 0.26 o 4 -2 1 5.50 4.16 0.35 o 5 -2 1 1.91 2.49 0.60 o 6 -2 1 23.44 24.24 1.58 o 7 -2 1 0.42 0.42 0.55 o -8 -1 1 2.04 1.00 0.74 o -7 -1 1 2.21 2.33 0.73 o -6 -1 1 71.29 71.64 2.57 o -5 -1 1 30.42 25.41 1.36 o -4 -1 1 639.26 661.87 5.57 o -3 -1 1 0.99 2.55 0.23 o -2 -1 1 2015.08 2118.19 15.41 o -1 -1 1 596.00 632.36 4.86 o 0 -1 1 345.24 353.03 2.24 o 1 -1 1 3400.70 3525.10 36.85 o 2 -1 1 309.15 343.93 2.95 o 3 -1 1 21.85 22.12 0.61 o 4 -1 1 5.31 4.31 0.32 o 5 -1 1 30.52 24.14 1.34 o 6 -1 1 26.50 26.36 1.54 o 7 -1 1 0.35 0.54 0.57 o -7 0 1 2.99 2.79 0.77 o -6 0 1 108.56 105.54 3.21 o -5 0 1 42.31 36.43 1.64 o -4 0 1 75.27 56.82 1.04 o -3 0 1 3.58 3.70 0.26 o -2 0 1 1104.68 1103.62 8.32 o -1 0 1 5391.71 5010.01 124.75 o 0 0 1 418.25 405.79 4.32 o 1 0 1 24.31 22.24 0.57 o 2 0 1 179.69 179.63 1.62 o 3 0 1 1.77 0.68 0.14 o 4 0 1 1014.31 1056.80 8.20 o 5 0 1 0.89 1.76 0.51 o 6 0 1 3.49 5.14 0.85 o 7 0 1 24.62 20.63 1.56 o 8 0 1 2.61 5.50 1.13 o -7 1 1 0.42 -0.34 0.47 o -6 1 1 240.73 233.87 5.14 o -5 1 1 117.01 108.17 3.02 o -4 1 1 206.21 200.95 2.92 o -3 1 1 333.26 374.67 3.46 o -2 1 1 76.87 74.03 1.30 o -1 1 1 95.09 93.59 1.42 o 0 1 1 230.25 210.97 2.90 o 1 1 1 215.11 230.88 2.56 o 2 1 1 1284.14 1300.37 9.87 o 3 1 1 740.72 827.88 6.57 o 4 1 1 62.03 48.02 1.63 o 5 1 1 93.73 103.17 2.79 o 6 1 1 384.78 352.78 6.34 o 7 1 1 16.57 13.48 1.34 o 8 1 1 22.87 27.46 1.93 o -7 2 1 0.05 -0.25 0.55 o -6 2 1 0.78 0.65 0.58 o -5 2 1 5.11 3.99 0.76 o -4 2 1 3.27 3.97 0.38 o -3 2 1 22.36 28.60 0.97 o -2 2 1 465.65 504.71 5.83 o -1 2 1 524.87 508.47 10.81 o 0 2 1 6504.60 5944.12 46.58 o 1 2 1 10455.07 9776.63 74.01 o 2 2 1 1011.02 1013.84 7.71 o 3 2 1 414.21 436.43 3.72 o 4 2 1 11.50 5.39 0.36 o 5 2 1 35.81 31.46 1.55 o 6 2 1 2.39 1.36 0.58 o 7 2 1 41.52 37.57 2.01 o 8 2 1 4.24 4.74 1.04 o -6 3 1 5.48 7.01 1.13 o -5 3 1 16.48 16.54 1.32 o -4 3 1 2.99 3.29 0.51 o -3 3 1 29.48 26.59 1.06 o -1 3 1 91.92 82.67 1.69 o 0 3 1 147.62 138.35 1.87 o 1 3 1 239.68 229.24 3.61 o 2 3 1 644.69 689.28 5.70 o 3 3 1 374.33 368.94 3.44 o 4 3 1 538.43 591.74 5.11 o 5 3 1 111.97 116.34 3.06 o 6 3 1 26.73 28.79 1.67 o 7 3 1 80.38 72.85 2.82 o 8 3 1 7.95 7.16 1.20 o -6 4 1 12.95 13.31 1.47 o -5 4 1 6.56 8.03 1.07 o -4 4 1 20.68 21.38 1.10 o -3 4 1 61.90 52.26 1.62 o -2 4 1 51.80 52.48 1.58 o -1 4 1 273.54 237.55 2.81 o 0 4 1 74.99 77.13 0.85 o 1 4 1 52.90 48.52 1.02 o 2 4 1 16.11 13.72 0.55 o 3 4 1 60.23 64.06 1.21 o 4 4 1 31.63 33.82 1.08 o 5 4 1 30.97 28.05 1.59 o 6 4 1 16.18 14.83 1.27 o 7 4 1 3.63 2.86 0.88 o 8 4 1 4.70 5.60 1.19 o -4 5 1 19.17 18.97 1.15 o -3 5 1 108.81 109.43 2.67 o -2 5 1 25.39 26.73 1.23 o -1 5 1 166.15 162.51 2.39 o 0 5 1 4.77 5.08 0.65 o 1 5 1 0.36 0.08 0.18 o 2 5 1 28.20 27.79 0.86 o 3 5 1 4.31 2.54 0.34 o 4 5 1 13.00 13.53 0.63 o 5 5 1 141.81 141.59 3.70 o 6 5 1 25.23 23.02 1.57 o 7 5 1 32.59 31.95 2.00 o -4 6 1 0.09 0.11 0.35 o -3 6 1 59.15 62.22 2.12 o -2 6 1 1.39 0.71 0.42 o -1 6 1 29.80 27.94 1.02 o 0 6 1 0.95 1.15 0.78 o 1 6 1 1.92 1.98 0.42 o 2 6 1 5.29 5.30 0.48 o 3 6 1 51.04 45.04 1.21 o 4 6 1 8.38 7.72 0.56 o 5 6 1 9.48 7.86 1.03 o 6 6 1 5.70 8.50 1.18 o 7 6 1 2.94 3.57 0.96 o -3 7 1 21.53 22.36 1.37 o -1 7 1 0.02 0.10 0.29 o 0 7 1 0.79 1.22 0.34 o 1 7 1 33.62 32.37 1.13 o 2 7 1 52.77 49.26 1.39 o 3 7 1 84.93 84.13 1.84 o 4 7 1 17.75 18.85 0.86 o 5 7 1 20.98 20.04 1.53 o 6 7 1 18.25 17.90 1.56 o -1 8 1 13.20 11.68 1.15 o 0 8 1 47.72 41.37 1.89 o 1 8 1 1.43 2.19 0.43 o 2 8 1 0.54 0.38 0.29 o 3 8 1 38.63 38.32 1.34 o 4 8 1 15.58 15.75 1.51 o 5 8 1 34.81 34.24 2.03 o -4 -8 2 1.27 1.78 0.59 o -3 -8 2 13.05 11.87 1.15 o -2 -8 2 9.76 10.33 1.09 o -1 -8 2 0.42 1.10 0.55 o 0 -8 2 6.90 6.70 0.93 o -4 -7 2 7.57 6.93 0.85 o -3 -7 2 2.62 2.40 0.62 o -2 -7 2 0.12 0.11 0.33 o -1 -7 2 7.24 8.21 0.89 o 0 -7 2 0.04 -0.08 0.30 o 1 -7 2 1.30 1.05 0.49 o 2 -7 2 0.07 0.33 0.39 o 3 -7 2 5.01 6.34 0.89 o -6 -6 2 5.24 6.14 1.05 o -5 -6 2 49.04 52.64 2.29 o -4 -6 2 13.93 14.73 1.72 o -3 -6 2 7.20 7.49 0.57 o -2 -6 2 18.55 18.12 0.78 o -1 -6 2 33.48 35.99 1.54 o 0 -6 2 150.41 151.14 3.32 o 1 -6 2 96.55 94.38 2.58 o 2 -6 2 25.72 21.72 1.24 o 3 -6 2 16.76 15.11 1.06 o -7 -5 2 2.81 3.42 0.94 o -6 -5 2 5.62 7.01 1.07 o -5 -5 2 43.44 46.71 2.06 o -4 -5 2 85.47 85.95 1.68 o -3 -5 2 127.33 134.09 2.09 o -2 -5 2 7.36 8.79 0.54 o -1 -5 2 190.31 185.96 3.82 o 0 -5 2 5.00 4.17 0.68 o 1 -5 2 172.10 166.47 2.34 o 2 -5 2 70.35 72.33 2.05 o 3 -5 2 196.68 194.11 3.73 o 4 -5 2 146.64 152.29 3.34 o -7 -4 2 10.63 9.70 1.27 o -6 -4 2 2.04 2.05 0.72 o -5 -4 2 643.54 673.32 9.91 o -4 -4 2 262.39 265.06 3.12 o -3 -4 2 451.48 486.99 4.69 o -2 -4 2 1253.61 1352.54 10.68 o -1 -4 2 197.05 191.30 2.30 o 0 -4 2 133.39 124.02 1.29 o 1 -4 2 447.96 464.08 3.39 o 2 -4 2 84.69 79.86 1.30 o 3 -4 2 0.06 0.19 0.24 o 4 -4 2 0.06 0.42 0.30 o 5 -4 2 32.15 33.37 1.75 o -7 -3 2 14.26 13.33 1.40 o -6 -3 2 24.27 25.86 1.61 o -5 -3 2 110.00 112.81 3.08 o -4 -3 2 407.50 426.55 4.19 o -3 -3 2 121.55 127.64 1.76 o -2 -3 2 363.73 367.63 4.42 o -1 -3 2 103.13 102.94 1.40 o 0 -3 2 23.55 21.57 0.61 o 1 -3 2 146.79 153.46 1.43 o 2 -3 2 121.75 117.71 1.54 o 3 -3 2 29.40 31.70 1.11 o 4 -3 2 414.38 422.67 5.02 o 5 -3 2 209.56 207.19 4.40 o 6 -3 2 44.87 54.15 2.32 o -7 -2 2 8.64 6.16 1.06 o -6 -2 2 59.92 55.81 2.28 o -5 -2 2 7.76 7.10 0.87 o -4 -2 2 27.37 27.51 0.78 o -3 -2 2 28.91 34.92 0.79 o -2 -2 2 192.37 201.01 2.33 o -1 -2 2 335.12 347.35 3.06 o 0 -2 2 515.99 535.98 3.42 o 1 -2 2 1.17 1.31 0.32 o 2 -2 2 619.54 637.97 7.08 o 3 -2 2 12.11 8.53 0.51 o 4 -2 2 352.53 355.73 5.63 o 5 -2 2 48.25 48.77 1.91 o 6 -2 2 29.82 31.29 1.75 o 7 -2 2 0.38 -0.16 0.58 o -7 -1 2 0.87 0.40 0.62 o -6 -1 2 78.93 78.68 2.75 o -5 -1 2 36.76 31.72 1.55 o -4 -1 2 237.19 242.20 2.08 o -3 -1 2 149.72 158.60 1.86 o -2 -1 2 688.26 731.42 5.82 o -1 -1 2 12.80 5.86 0.43 o 0 -1 2 192.64 226.45 1.91 o 1 -1 2 791.85 859.37 7.58 o 2 -1 2 1107.79 1146.91 19.43 o 3 -1 2 128.84 122.54 1.43 o 4 -1 2 398.25 412.13 6.09 o 5 -1 2 38.17 37.98 1.63 o 6 -1 2 180.59 185.62 4.27 o 7 -1 2 18.18 17.98 1.43 o -7 0 2 0.06 0.00 0.49 o -6 0 2 6.63 5.41 0.92 o -5 0 2 19.35 19.50 1.25 o -4 0 2 40.54 38.08 0.91 o -3 0 2 3.95 4.58 0.32 o -2 0 2 6.40 8.50 0.48 o -1 0 2 165.33 158.39 2.13 o 0 0 2 60.22 52.89 0.60 o 1 0 2 3.01 -0.20 0.20 o 2 0 2 1232.76 1332.63 9.95 o 3 0 2 97.37 118.72 1.21 o 4 0 2 61.87 61.87 1.84 o 5 0 2 21.90 15.48 1.09 o 6 0 2 15.95 17.53 1.27 o 7 0 2 13.31 12.78 1.30 o 8 0 2 0.55 -0.24 0.62 o -7 1 2 9.88 7.30 1.15 o -6 1 2 60.70 51.29 2.29 o -5 1 2 69.87 68.87 2.39 o -4 1 2 271.71 294.32 6.13 o -3 1 2 158.67 173.70 2.61 o -2 1 2 915.17 860.45 9.03 o -1 1 2 989.14 957.78 9.79 o 0 1 2 2050.85 1937.83 44.61 o 1 1 2 36.48 37.47 0.43 o 2 1 2 119.84 126.76 1.23 o 3 1 2 955.02 1049.43 12.38 o 4 1 2 277.56 293.62 4.80 o 5 1 2 6.22 6.94 0.82 o 6 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