#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223174.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_2223174_Fobs loop_ _publ_author_name 'Li, Ming-Jian' 'Feng, Chang-Jun' _publ_section_title ; 2-(2-Chlorophenyl)-2,3-dihydroquinazolin-4(1H)-one ; _journal_coeditor_code PB2004 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2145 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.639 _cell_angle_beta 92.726 _cell_angle_gamma 101.786 _cell_length_a 6.9900 _cell_length_b 8.7488 _cell_length_c 10.4756 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8346 _[local]_cod_data_source_file pb2004Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 85.73 _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 0 845.57 807.57 7.39 o 2 0 0 46.57 48.30 0.56 o 3 0 0 773.62 823.00 6.38 o 4 0 0 393.00 430.67 5.91 o 5 0 0 17.16 16.35 1.07 o 6 0 0 122.42 121.48 1.87 o 7 0 0 9.78 6.94 0.41 o -8 1 0 21.90 23.92 1.36 o -7 1 0 162.91 155.22 2.84 o -6 1 0 184.34 178.55 2.52 o -5 1 0 399.59 390.03 4.82 o -4 1 0 189.13 192.28 1.44 o -3 1 0 859.32 939.75 6.40 o -2 1 0 8.37 6.73 0.16 o -1 1 0 463.88 436.76 3.92 o 0 1 0 836.68 815.70 10.94 o 1 1 0 2129.10 2084.33 40.00 o 2 1 0 2747.36 2690.02 33.60 o 3 1 0 205.21 252.64 2.27 o 4 1 0 4.74 4.36 0.21 o 5 1 0 372.62 369.45 4.62 o 6 1 0 44.98 44.13 0.95 o 7 1 0 10.21 10.15 1.25 o -8 2 0 45.19 40.07 1.80 o -7 2 0 128.34 121.29 2.36 o -6 2 0 47.20 44.12 1.23 o -5 2 0 119.44 114.87 1.60 o -4 2 0 57.30 59.55 0.62 o -3 2 0 135.51 135.38 1.18 o -2 2 0 632.55 620.50 4.41 o -1 2 0 231.21 214.90 1.90 o 0 2 0 1.02 1.50 0.12 o 1 2 0 664.65 644.58 5.02 o 2 2 0 233.15 250.71 2.05 o 3 2 0 109.03 118.75 1.43 o 4 2 0 157.73 148.70 2.03 o 5 2 0 1.63 0.58 0.26 o 6 2 0 100.95 91.63 1.97 o 7 2 0 38.89 43.19 1.85 o -8 3 0 25.01 24.19 1.39 o -7 3 0 8.09 7.45 0.77 o -6 3 0 106.66 108.55 1.59 o -5 3 0 11.18 11.44 0.41 o -4 3 0 36.59 28.95 0.43 o -3 3 0 235.48 235.41 1.67 o -2 3 0 49.31 47.58 0.50 o -1 3 0 1105.02 1048.98 9.66 o 0 3 0 366.21 350.46 3.06 o 1 3 0 218.58 218.80 2.64 o 2 3 0 473.65 479.24 3.83 o 3 3 0 433.51 425.47 3.68 o 4 3 0 1.45 1.04 0.23 o 5 3 0 0.14 0.47 0.56 o 6 3 0 109.98 108.64 2.27 o 7 3 0 1.10 0.48 0.40 o -8 4 0 16.67 16.86 1.26 o -7 4 0 3.05 3.41 0.33 o -6 4 0 56.37 57.10 0.87 o -5 4 0 128.28 120.21 1.30 o -4 4 0 214.21 226.32 2.02 o -3 4 0 111.15 114.47 1.08 o -2 4 0 157.18 146.47 1.32 o -1 4 0 122.44 123.75 1.22 o 0 4 0 44.96 40.49 0.51 o 1 4 0 118.22 109.14 1.12 o 2 4 0 22.72 22.46 0.54 o 3 4 0 0.59 0.92 0.24 o 4 4 0 35.09 37.03 1.02 o 5 4 0 300.08 295.16 4.93 o 6 4 0 8.32 7.17 0.56 o -8 5 0 0.40 -0.24 0.28 o -7 5 0 9.62 10.98 0.44 o -6 5 0 17.26 17.33 0.42 o -5 5 0 3.45 2.99 0.18 o -4 5 0 52.66 48.80 0.77 o -3 5 0 39.22 37.52 0.60 o -2 5 0 171.35 171.95 1.66 o -1 5 0 23.08 16.11 0.31 o 0 5 0 848.25 870.33 8.07 o 1 5 0 128.28 117.56 1.42 o 2 5 0 117.18 118.25 1.32 o 3 5 0 119.17 122.64 1.79 o 4 5 0 231.18 238.10 4.08 o 5 5 0 61.21 59.11 1.51 o 6 5 0 9.34 11.68 0.96 o -7 6 0 18.34 19.05 0.46 o -6 6 0 65.14 62.79 0.87 o -5 6 0 189.28 188.61 1.95 o -4 6 0 59.61 54.95 0.83 o -3 6 0 110.78 115.87 1.45 o -2 6 0 267.01 264.78 2.92 o -1 6 0 1.18 2.67 0.19 o 0 6 0 0.36 0.46 0.14 o 1 6 0 49.46 46.32 0.77 o 2 6 0 290.46 293.61 2.92 o 3 6 0 83.88 87.17 1.85 o 4 6 0 151.73 161.76 3.32 o 5 6 0 2.99 3.58 0.45 o -7 7 0 38.22 37.92 0.78 o -6 7 0 96.91 100.63 1.26 o -5 7 0 31.53 33.10 0.56 o -4 7 0 115.04 117.25 1.52 o -3 7 0 820.11 827.82 8.51 o -2 7 0 2.29 2.43 0.28 o -1 7 0 8.34 8.08 0.32 o 0 7 0 8.59 7.39 0.31 o 1 7 0 43.39 42.39 0.69 o 2 7 0 261.04 271.31 3.11 o 3 7 0 55.63 57.36 1.45 o 4 7 0 0.07 0.00 0.43 o -6 8 0 25.62 26.01 0.68 o -5 8 0 0.03 0.20 0.15 o -4 8 0 3.18 2.91 0.28 o -3 8 0 17.39 19.60 0.51 o -2 8 0 0.12 0.01 0.15 o -1 8 0 194.78 195.46 2.37 o 0 8 0 4.27 5.08 0.30 o 1 8 0 24.76 25.07 0.93 o 2 8 0 41.52 44.16 1.23 o 3 8 0 38.27 41.46 1.90 o -5 9 0 28.23 31.20 0.69 o -4 9 0 3.42 3.68 0.32 o -3 9 0 1.59 1.22 0.24 o -2 9 0 18.19 20.58 0.66 o -1 9 0 8.69 8.63 0.46 o 0 9 0 1.60 0.79 0.24 o 1 9 0 44.43 43.34 0.90 o 2 9 0 0.05 0.79 0.64 o -3 10 0 5.25 6.47 0.44 o -2 10 0 10.14 10.53 0.58 o -1 10 0 0.47 0.30 0.35 o 0 10 0 21.54 24.80 0.80 o 0 -10 1 22.27 23.80 0.78 o 1 -10 1 14.99 16.10 0.80 o 2 -10 1 4.35 4.27 0.39 o 3 -10 1 35.53 37.71 0.96 o 4 -10 1 1.94 1.55 0.29 o -2 -9 1 0.52 0.81 0.32 o -1 -9 1 12.71 12.23 1.08 o 0 -9 1 25.76 21.93 0.59 o 1 -9 1 37.62 34.90 0.76 o 2 -9 1 16.84 16.49 0.51 o 3 -9 1 49.97 47.28 0.89 o 4 -9 1 0.01 -0.16 0.16 o 5 -9 1 81.98 85.60 1.31 o -3 -8 1 53.05 61.26 1.93 o -2 -8 1 46.54 45.51 0.99 o -1 -8 1 11.07 10.82 0.41 o 0 -8 1 58.33 59.82 1.16 o 1 -8 1 192.86 189.92 2.32 o 2 -8 1 27.40 27.18 0.78 o 3 -8 1 124.10 122.78 1.64 o 4 -8 1 23.95 22.58 0.55 o 5 -8 1 0.18 0.24 0.15 o 6 -8 1 39.44 41.43 0.73 o -4 -7 1 50.14 54.45 1.51 o -3 -7 1 1.09 1.87 0.39 o -2 -7 1 119.01 130.81 1.98 o -1 -7 1 37.73 37.88 0.72 o 0 -7 1 1.49 1.23 0.18 o 1 -7 1 139.14 142.94 1.79 o 2 -7 1 0.92 1.00 0.16 o 3 -7 1 134.92 135.01 1.70 o 4 -7 1 53.11 51.00 0.84 o 5 -7 1 49.96 51.37 0.85 o 6 -7 1 1.98 1.48 0.17 o 7 -7 1 12.96 11.56 0.45 o -5 -6 1 5.56 6.90 0.76 o -4 -6 1 32.03 30.60 1.00 o -3 -6 1 3.49 2.75 0.26 o -2 -6 1 131.92 133.03 1.49 o -1 -6 1 3.32 1.92 0.23 o 0 -6 1 43.21 43.14 0.71 o 1 -6 1 41.28 37.56 0.80 o 2 -6 1 125.81 124.16 1.53 o 3 -6 1 31.24 29.85 0.56 o 4 -6 1 53.50 50.16 0.79 o 5 -6 1 19.34 17.08 0.38 o 6 -6 1 26.74 24.98 0.55 o 7 -6 1 36.66 38.17 0.74 o -6 -5 1 9.19 9.98 0.92 o -5 -5 1 3.54 3.63 0.58 o -4 -5 1 22.15 23.10 0.82 o -3 -5 1 288.35 283.37 3.64 o -2 -5 1 111.17 114.13 1.27 o -1 -5 1 217.86 210.53 2.17 o 0 -5 1 104.27 97.04 1.04 o 1 -5 1 9.49 8.40 0.23 o 2 -5 1 435.35 414.81 3.68 o 3 -5 1 108.95 105.14 1.30 o 4 -5 1 49.21 48.25 0.73 o 5 -5 1 88.20 86.68 1.03 o 6 -5 1 14.67 17.07 0.55 o 7 -5 1 21.62 20.99 0.52 o -6 -4 1 33.00 33.66 1.56 o -5 -4 1 123.00 123.36 2.41 o -4 -4 1 51.12 52.04 1.25 o -3 -4 1 21.61 17.40 0.59 o -2 -4 1 167.79 160.59 1.44 o -1 -4 1 242.45 247.93 2.28 o 0 -4 1 140.33 138.93 1.45 o 1 -4 1 12.26 9.99 0.24 o 2 -4 1 19.71 20.21 0.41 o 3 -4 1 7.22 7.42 0.18 o 4 -4 1 86.57 77.70 0.86 o 5 -4 1 91.27 84.72 1.13 o 6 -4 1 4.56 4.39 0.24 o 7 -4 1 118.79 115.54 1.57 o 8 -4 1 34.24 39.46 1.29 o -7 -3 1 1.69 1.05 0.45 o -6 -3 1 96.66 91.69 2.83 o -5 -3 1 46.58 40.02 1.08 o -4 -3 1 33.74 34.71 0.92 o -3 -3 1 311.93 326.06 2.92 o -2 -3 1 13.91 11.81 0.22 o -1 -3 1 3.88 3.99 0.15 o 0 -3 1 5453.57 5291.31 129.20 o 1 -3 1 274.41 258.39 2.39 o 2 -3 1 478.62 475.24 3.62 o 3 -3 1 1664.19 1765.05 12.40 o 4 -3 1 165.76 162.47 1.52 o 5 -3 1 6.25 7.43 0.29 o 6 -3 1 24.76 21.20 0.77 o 7 -3 1 0.03 -0.12 0.20 o 8 -3 1 0.39 0.25 0.45 o -7 -2 1 94.67 98.16 3.08 o -6 -2 1 93.78 84.67 1.83 o -5 -2 1 1.46 0.40 0.20 o -4 -2 1 61.44 56.20 1.71 o -3 -2 1 18.79 18.90 0.29 o -2 -2 1 177.63 188.17 1.72 o -1 -2 1 776.06 800.02 7.39 o 0 -2 1 4658.29 4453.27 82.80 o 1 -2 1 2787.61 2727.64 30.10 o 2 -2 1 422.07 406.93 3.33 o 3 -2 1 700.76 719.69 5.66 o 4 -2 1 583.69 671.85 5.35 o 5 -2 1 560.58 553.42 6.52 o 6 -2 1 28.38 24.02 0.67 o 7 -2 1 124.48 116.38 2.31 o 8 -2 1 8.39 10.67 0.98 o -7 -1 1 43.35 37.80 1.65 o -6 -1 1 184.75 172.64 4.25 o -5 -1 1 255.51 255.36 4.18 o -4 -1 1 167.16 202.77 2.46 o -3 -1 1 361.70 445.09 4.81 o -2 -1 1 1397.28 1417.33 17.36 o -1 -1 1 164.50 146.87 1.90 o 0 -1 1 188.83 180.96 2.36 o 1 -1 1 3109.00 2980.58 28.65 o 2 -1 1 1.27 0.90 0.07 o 3 -1 1 104.26 114.74 1.23 o 4 -1 1 2.46 0.73 0.13 o 5 -1 1 183.75 178.74 2.37 o 6 -1 1 224.89 238.93 3.12 o 7 -1 1 50.07 53.73 1.57 o 8 -1 1 14.85 11.99 1.04 o -8 0 1 0.31 0.23 0.42 o -7 0 1 11.10 10.65 1.12 o -6 0 1 5.78 8.92 0.40 o -5 0 1 8.58 6.94 0.49 o -4 0 1 14.96 33.01 0.50 o -3 0 1 469.05 480.98 3.78 o -2 0 1 1.66 1.21 0.07 o -1 0 1 305.73 293.38 3.09 o 0 0 1 2097.55 2009.63 72.97 o 1 0 1 214.16 208.68 1.97 o 2 0 1 720.06 749.22 5.79 o 3 0 1 389.23 383.39 3.07 o 4 0 1 82.07 86.76 0.92 o 5 0 1 37.34 40.16 0.68 o 6 0 1 88.98 86.11 1.47 o 7 0 1 13.32 15.30 0.71 o 8 0 1 21.43 27.36 1.55 o -7 1 1 3.90 5.36 0.37 o -6 1 1 0.17 -0.08 0.16 o -5 1 1 203.13 202.07 2.93 o -4 1 1 566.09 613.07 4.26 o -3 1 1 19.74 24.35 0.26 o -2 1 1 693.76 646.46 4.67 o -1 1 1 416.58 403.62 3.93 o 0 1 1 0.00 -0.07 0.07 o 1 1 1 78.43 69.95 0.62 o 2 1 1 79.96 72.54 0.64 o 3 1 1 162.26 181.66 1.56 o 4 1 1 171.34 158.81 1.68 o 5 1 1 138.89 129.43 1.61 o 6 1 1 1.64 1.22 0.24 o 7 1 1 15.84 15.79 0.97 o -7 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71.28 0.79 o 1 4 1 25.15 32.59 0.43 o 2 4 1 67.99 72.90 0.83 o 3 4 1 21.57 22.23 0.45 o 4 4 1 113.25 112.83 2.19 o 5 4 1 29.02 24.06 0.89 o 6 4 1 30.76 31.31 1.79 o -7 5 1 13.87 17.27 0.62 o -6 5 1 28.64 29.75 0.53 o -5 5 1 4.52 4.40 0.24 o -4 5 1 9.35 8.55 0.32 o -3 5 1 0.08 0.01 0.08 o -2 5 1 243.33 247.30 2.29 o -1 5 1 28.23 35.93 0.62 o 0 5 1 679.33 700.48 6.54 o 1 5 1 386.25 404.27 3.82 o 2 5 1 232.62 225.30 2.28 o 3 5 1 9.13 8.80 0.40 o 4 5 1 220.50 227.37 3.93 o 5 5 1 23.00 21.50 0.87 o 6 5 1 25.59 24.13 1.64 o -7 6 1 0.13 0.38 0.22 o -6 6 1 172.63 177.12 2.26 o -5 6 1 41.44 39.69 0.59 o -4 6 1 113.31 110.86 1.39 o -3 6 1 14.48 14.21 0.37 o -2 6 1 0.39 0.24 0.11 o -1 6 1 15.83 15.24 0.39 o 0 6 1 4.44 5.66 0.26 o 1 6 1 68.08 69.23 0.91 o 2 6 1 406.99 406.84 3.93 o 3 6 1 89.37 88.94 1.89 o 4 6 1 38.77 44.40 1.91 o 5 6 1 52.22 51.37 2.17 o -7 7 1 0.26 -0.04 0.28 o -6 7 1 103.78 103.73 1.36 o -5 7 1 29.79 32.21 0.55 o -4 7 1 0.68 0.64 0.15 o -3 7 1 132.80 127.08 1.73 o -2 7 1 54.31 53.19 0.97 o -1 7 1 6.14 5.41 0.27 o 0 7 1 47.74 46.43 0.95 o 1 7 1 16.57 17.16 0.51 o 2 7 1 3.50 3.51 0.31 o 3 7 1 13.42 12.49 1.05 o 4 7 1 28.45 29.93 1.63 o -6 8 1 9.75 10.20 0.33 o -5 8 1 17.32 19.81 0.57 o -4 8 1 32.19 30.71 1.10 o -3 8 1 1.72 2.00 0.25 o -2 8 1 0.07 0.10 0.16 o -1 8 1 47.06 45.18 0.98 o 0 8 1 2.33 3.10 0.52 o 1 8 1 0.01 -0.09 0.17 o 2 8 1 40.72 43.51 1.40 o 3 8 1 43.08 45.85 2.07 o -5 9 1 2.27 1.31 0.22 o -4 9 1 46.20 49.74 1.05 o -3 9 1 26.90 26.62 0.74 o -2 9 1 69.71 71.73 1.37 o -1 9 1 2.94 2.16 0.64 o 0 9 1 0.30 0.54 0.20 o 1 9 1 42.65 43.76 0.91 o 2 9 1 0.02 -0.43 0.43 o -3 10 1 1.40 1.04 0.26 o -2 10 1 0.03 0.00 0.22 o -1 10 1 5.16 4.40 0.41 o 0 -10 2 1.52 1.34 0.31 o 1 -10 2 16.29 14.05 0.60 o 2 -10 2 12.56 15.42 0.53 o 3 -10 2 2.09 2.27 0.28 o 4 -10 2 2.42 1.83 0.26 o -2 -9 2 18.47 18.26 0.64 o -1 -9 2 4.74 3.48 0.34 o 0 -9 2 0.29 0.09 0.17 o 1 -9 2 29.73 28.73 0.67 o 2 -9 2 0.01 0.23 0.17 o 3 -9 2 6.85 6.71 0.35 o 4 -9 2 39.82 39.52 0.81 o 5 -9 2 0.00 0.10 0.16 o -3 -8 2 19.83 24.73 1.31 o -2 -8 2 6.36 6.14 0.38 o -1 -8 2 7.31 7.78 0.35 o 0 -8 2 47.14 44.65 0.98 o 1 -8 2 15.56 15.78 0.55 o 2 -8 2 6.44 7.75 0.38 o 3 -8 2 174.90 177.10 2.19 o 4 -8 2 0.14 0.23 0.19 o 5 -8 2 0.22 0.17 0.17 o 6 -8 2 48.63 52.24 0.97 o -4 -7 2 168.54 169.39 4.50 o -3 -7 2 0.10 0.13 0.30 o -2 -7 2 14.96 16.15 0.53 o -1 -7 2 21.26 22.17 0.53 o 0 -7 2 39.74 37.17 0.71 o 1 -7 2 81.94 83.05 1.35 o 2 -7 2 85.60 80.58 1.15 o 3 -7 2 75.27 73.83 1.09 o 4 -7 2 0.18 0.38 0.14 o 5 -7 2 83.50 83.93 1.21 o 6 -7 2 0.90 0.65 0.17 o 7 -7 2 7.72 7.56 0.49 o -5 -6 2 43.47 47.11 1.93 o -4 -6 2 25.62 28.97 1.33 o -3 -6 2 398.29 404.05 5.09 o -2 -6 2 3.83 3.84 0.27 o -1 -6 2 10.26 8.48 0.43 o 0 -6 2 65.46 66.29 0.97 o 1 -6 2 138.94 134.99 1.65 o 2 -6 2 262.70 252.30 2.81 o 3 -6 2 260.54 261.40 2.91 o 4 -6 2 27.71 27.31 0.55 o 5 -6 2 0.00 0.11 0.11 o 6 -6 2 0.17 0.41 0.14 o 7 -6 2 46.00 44.97 0.97 o -6 -5 2 15.06 14.83 1.06 o -5 -5 2 0.08 -0.26 0.26 o -4 -5 2 38.26 35.51 1.45 o 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