#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181218 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229751.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_2229751_Fobs loop_ _publ_author_name 'Zhang, Yi-Yi' 'Shi, Yuan' 'Zhou, Cheng-He' _publ_section_title ; 4-Methyl-7-[2-(1H-1,2,4-triazol-1-yl)ethoxy]-2H-chromen-2-one ; _journal_coeditor_code LH5217 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o892 _journal_volume 67 _journal_year 2011 _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 101.034 _cell_angle_gamma 90.000 _cell_length_a 11.9861 _cell_length_b 7.7090 _cell_length_c 14.1319 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file lh5217Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101124bm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 157.35 _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 20481.03 15286.07 599.11 o 4 0 0 645.58 623.92 12.74 o 6 0 0 0.00 0.66 0.53 o 8 0 0 1.37 0.91 0.86 o 10 0 0 1772.65 1839.28 37.35 o 12 0 0 1.22 4.09 1.61 o 14 0 0 4.70 3.92 1.98 o 1 1 0 208.18 197.39 2.56 o 2 1 0 1492.55 1456.83 15.90 o 3 1 0 0.00 0.49 0.52 o 4 1 0 345.14 342.34 4.18 o 5 1 0 521.01 566.41 6.70 o 6 1 0 0.25 -0.10 0.26 o 7 1 0 335.26 352.70 5.12 o 8 1 0 2.86 3.81 0.67 o 9 1 0 0.16 1.24 0.65 o 10 1 0 78.37 76.90 3.13 o 11 1 0 449.16 446.64 9.37 o 12 1 0 0.11 2.38 1.44 o 13 1 0 77.66 75.57 3.97 o 14 1 0 6.48 8.19 1.73 o 1 2 0 850.12 957.30 11.63 o 2 2 0 59.59 47.29 0.95 o 3 2 0 1256.22 1214.68 14.76 o 4 2 0 236.57 203.84 3.01 o 5 2 0 52.28 59.95 1.31 o 6 2 0 532.77 558.40 9.40 o 7 2 0 0.17 1.76 0.97 o 8 2 0 391.50 354.53 14.83 o 9 2 0 424.56 435.90 8.74 o 10 2 0 490.82 477.75 10.21 o 11 2 0 25.53 28.09 2.01 o 12 2 0 18.83 16.60 2.05 o 13 2 0 21.99 20.43 3.00 o 1 3 0 765.53 736.34 9.19 o 2 3 0 9.90 14.56 0.58 o 3 3 0 397.31 415.15 5.57 o 4 3 0 1022.05 1078.49 13.42 o 5 3 0 2472.50 2599.87 31.29 o 6 3 0 179.59 185.00 3.06 o 7 3 0 970.39 1067.44 17.79 o 8 3 0 26.66 29.96 1.77 o 9 3 0 88.09 87.75 3.61 o 10 3 0 10.19 7.94 1.22 o 11 3 0 61.80 70.32 3.38 o 12 3 0 72.19 69.56 3.73 o 13 3 0 6.50 8.79 1.70 o 0 4 0 1405.90 1448.25 28.16 o 1 4 0 458.90 515.39 18.75 o 2 4 0 3.10 1.92 0.32 o 3 4 0 208.49 244.38 3.69 o 4 4 0 0.08 0.56 0.32 o 5 4 0 496.46 526.76 7.21 o 6 4 0 0.26 2.21 0.72 o 7 4 0 140.23 141.53 3.18 o 8 4 0 65.63 68.30 2.17 o 9 4 0 25.14 24.81 1.44 o 10 4 0 70.13 71.09 2.88 o 11 4 0 60.32 56.09 3.23 o 12 4 0 6.26 8.96 1.73 o 1 5 0 151.16 147.29 3.02 o 2 5 0 17.06 14.04 0.92 o 3 5 0 803.10 824.88 17.36 o 4 5 0 144.24 148.21 3.95 o 5 5 0 92.18 94.52 3.07 o 6 5 0 221.76 221.05 5.10 o 7 5 0 166.49 170.72 4.39 o 8 5 0 35.64 36.20 1.95 o 9 5 0 7.17 8.47 1.21 o 10 5 0 0.69 2.30 0.89 o 11 5 0 35.12 35.44 2.78 o 12 5 0 4.29 8.53 1.79 o 0 6 0 0.99 1.25 0.85 o 1 6 0 36.58 31.55 1.36 o 2 6 0 76.71 69.75 2.07 o 3 6 0 48.38 46.19 1.68 o 4 6 0 28.74 32.31 1.44 o 5 6 0 79.09 71.69 2.19 o 6 6 0 48.36 50.03 2.69 o 7 6 0 85.84 87.24 3.10 o 8 6 0 47.80 42.29 2.19 o 9 6 0 8.31 11.41 1.41 o 10 6 0 2.69 3.62 1.01 o 1 7 0 363.08 336.50 6.11 o 2 7 0 47.94 49.46 2.72 o 3 7 0 103.65 90.79 2.62 o 4 7 0 44.91 38.70 1.69 o 5 7 0 3.55 3.24 0.99 o 6 7 0 9.88 10.92 1.35 o 7 7 0 3.48 5.02 1.09 o 8 7 0 123.41 137.16 5.69 o 9 7 0 20.19 16.39 2.16 o 0 8 0 5.59 5.93 1.23 o 1 8 0 0.17 1.00 0.77 o 2 8 0 7.16 11.53 1.19 o 3 8 0 80.11 73.99 2.51 o 4 8 0 1.51 2.33 0.81 o 5 8 0 5.62 12.23 1.79 o 6 8 0 3.82 1.78 1.19 o 7 8 0 8.37 10.72 1.86 o 1 9 0 15.09 18.95 1.83 o 2 9 0 5.95 4.55 1.17 o 3 9 0 11.06 12.15 1.62 o -13 0 1 77.89 75.89 5.61 o -11 0 1 3206.56 3232.59 63.67 o -9 0 1 5039.27 5127.93 141.57 o -7 0 1 158.89 159.25 4.63 o -5 0 1 5.09 2.95 0.64 o -3 0 1 7033.01 6200.04 95.14 o -1 0 1 650.36 618.46 9.74 o 1 0 1 5957.65 5381.27 146.55 o 3 0 1 564.49 474.74 13.93 o 5 0 1 2634.86 2662.35 51.15 o 7 0 1 970.01 944.81 27.97 o 9 0 1 486.09 468.16 16.00 o 11 0 1 269.36 249.00 10.65 o 13 0 1 92.74 112.40 7.04 o -14 1 1 17.36 15.53 2.21 o -13 1 1 1.87 2.07 1.02 o -12 1 1 43.60 47.25 2.44 o -11 1 1 269.95 256.04 5.40 o -10 1 1 15.36 16.90 1.34 o -9 1 1 8.75 8.09 0.93 o -8 1 1 349.28 337.96 6.30 o -7 1 1 6.72 7.08 0.73 o -6 1 1 21.46 27.15 0.91 o -5 1 1 93.61 97.06 1.97 o -4 1 1 303.40 325.38 5.18 o -3 1 1 1460.88 1435.49 15.79 o -2 1 1 174.96 192.31 2.35 o -1 1 1 1279.27 1218.24 14.75 o 0 1 1 1394.03 1375.09 27.00 o 1 1 1 253.63 221.81 3.25 o 2 1 1 9796.96 8714.30 164.88 o 3 1 1 180.98 206.76 2.91 o 4 1 1 1054.25 1151.95 15.88 o 5 1 1 4.92 4.33 0.47 o 6 1 1 121.50 129.03 2.59 o 7 1 1 11.28 10.52 0.93 o 8 1 1 78.80 66.78 2.40 o 9 1 1 20.58 17.53 1.78 o 10 1 1 598.61 590.80 14.03 o 11 1 1 254.99 235.64 17.39 o 12 1 1 1.50 1.80 1.03 o 13 1 1 13.04 17.07 2.17 o -14 2 1 22.41 26.67 2.75 o -13 2 1 5.90 7.68 1.35 o -12 2 1 157.71 147.26 4.52 o -11 2 1 7.56 10.43 1.40 o -10 2 1 694.46 697.53 11.25 o -9 2 1 2.50 3.78 1.45 o -8 2 1 45.01 55.29 1.56 o -7 2 1 236.03 228.01 3.72 o -6 2 1 672.66 764.31 8.94 o -5 2 1 16.18 16.96 0.64 o -4 2 1 156.67 141.98 2.75 o -3 2 1 300.00 299.23 3.67 o -2 2 1 3138.21 3023.65 32.69 o -1 2 1 8596.08 8279.03 99.19 o 0 2 1 2276.68 2263.30 30.08 o 1 2 1 442.63 431.93 7.11 o 2 2 1 1381.54 1261.87 17.15 o 3 2 1 1225.01 1208.98 14.75 o 4 2 1 421.76 405.50 5.45 o 5 2 1 376.16 385.21 5.32 o 6 2 1 133.02 159.01 3.93 o 7 2 1 419.85 419.35 14.45 o 8 2 1 706.78 693.17 14.93 o 9 2 1 784.51 831.52 39.85 o 10 2 1 360.35 351.18 9.75 o 11 2 1 25.95 24.45 2.37 o 12 2 1 17.44 14.47 2.00 o 13 2 1 6.12 11.41 1.90 o -13 3 1 0.97 1.62 0.99 o -12 3 1 3.47 3.20 1.05 o -11 3 1 64.36 62.80 3.12 o -10 3 1 144.29 145.95 4.23 o -9 3 1 19.35 22.02 1.30 o -8 3 1 330.48 342.35 5.96 o -7 3 1 2.04 2.08 0.55 o -6 3 1 976.19 1133.25 14.23 o -5 3 1 1664.16 1834.98 22.34 o -4 3 1 1895.63 2041.35 24.64 o -3 3 1 309.22 297.42 4.18 o -2 3 1 19.93 12.59 0.56 o -1 3 1 35.21 28.88 1.78 o 0 3 1 546.75 577.48 8.30 o 1 3 1 13.49 9.07 0.58 o 2 3 1 683.68 696.66 9.87 o 3 3 1 163.14 157.73 2.54 o 4 3 1 86.61 89.09 1.77 o 5 3 1 1525.84 1665.04 20.43 o 6 3 1 618.88 637.40 12.88 o 7 3 1 29.69 20.17 1.16 o 8 3 1 234.00 238.32 5.50 o 9 3 1 18.58 17.54 1.91 o 10 3 1 141.79 136.81 5.10 o 11 3 1 29.94 33.94 2.74 o 12 3 1 136.65 144.71 5.67 o 13 3 1 11.88 11.47 1.96 o -13 4 1 22.52 34.10 3.27 o -12 4 1 4.10 3.29 1.10 o -11 4 1 6.08 5.59 1.19 o -10 4 1 22.45 22.18 1.78 o -9 4 1 147.82 150.93 3.54 o -8 4 1 50.55 51.72 1.84 o -7 4 1 4.22 5.41 0.75 o -6 4 1 87.29 95.86 2.03 o -5 4 1 0.04 -0.12 0.34 o -4 4 1 63.85 59.62 1.44 o -3 4 1 88.99 101.70 1.94 o -2 4 1 685.41 734.64 9.43 o -1 4 1 53.63 62.34 2.13 o 0 4 1 104.02 108.95 2.28 o 1 4 1 96.76 106.06 2.26 o 2 4 1 68.20 72.39 1.81 o 3 4 1 970.16 1069.04 13.43 o 4 4 1 464.98 512.76 6.99 o 5 4 1 387.60 429.44 6.09 o 6 4 1 618.15 640.98 8.69 o 7 4 1 0.66 0.15 0.52 o 8 4 1 175.37 160.49 4.18 o 9 4 1 57.93 53.81 2.97 o 10 4 1 75.51 63.12 3.39 o 11 4 1 12.54 16.86 2.12 o 12 4 1 10.45 18.23 3.77 o -12 5 1 20.01 22.75 3.76 o -11 5 1 23.14 24.52 2.48 o -10 5 1 33.43 37.00 1.80 o -9 5 1 171.20 173.98 4.02 o -8 5 1 181.09 191.25 4.15 o -7 5 1 7.75 11.36 1.03 o -6 5 1 716.90 728.46 24.00 o -5 5 1 1.17 1.65 0.46 o -4 5 1 180.30 182.01 4.10 o -3 5 1 3.57 6.72 0.70 o -2 5 1 42.17 40.59 1.86 o -1 5 1 106.44 122.92 2.68 o 0 5 1 0.00 0.52 0.39 o 1 5 1 262.91 288.24 4.97 o 2 5 1 81.24 76.84 2.04 o 3 5 1 432.81 403.56 7.61 o 4 5 1 209.30 197.26 4.87 o 5 5 1 72.46 72.03 2.07 o 6 5 1 0.18 -0.43 0.48 o 7 5 1 9.75 8.07 1.12 o 8 5 1 137.84 132.91 3.90 o 9 5 1 1.68 1.36 0.83 o 10 5 1 21.63 20.34 2.63 o 11 5 1 42.91 55.26 3.38 o -11 6 1 0.00 2.13 1.83 o -10 6 1 25.06 26.60 2.47 o -9 6 1 145.07 137.26 5.16 o -8 6 1 80.50 78.38 2.94 o -7 6 1 21.92 19.16 1.59 o -6 6 1 4.89 4.38 0.90 o -5 6 1 39.43 36.82 1.54 o -4 6 1 36.40 37.04 1.52 o -3 6 1 165.39 157.30 3.40 o -2 6 1 50.93 53.07 1.78 o -1 6 1 4.45 5.73 0.72 o 0 6 1 132.27 125.54 2.92 o 1 6 1 32.65 30.43 1.40 o 2 6 1 1.70 1.86 0.56 o 3 6 1 0.06 0.80 0.54 o 4 6 1 23.03 25.19 1.39 o 5 6 1 59.59 55.51 2.09 o 6 6 1 2.86 5.66 1.04 o 7 6 1 6.67 6.29 1.13 o 8 6 1 0.07 0.69 0.77 o 9 6 1 64.06 76.75 3.07 o 10 6 1 13.03 17.53 2.24 o -9 7 1 14.28 14.76 2.07 o -8 7 1 93.13 101.53 4.50 o -7 7 1 0.62 0.49 0.96 o -6 7 1 2.25 2.91 1.10 o -5 7 1 0.16 0.32 0.71 o -4 7 1 124.53 122.78 3.19 o -3 7 1 19.78 25.09 1.59 o -2 7 1 56.09 53.50 2.21 o -1 7 1 44.03 42.73 1.71 o 0 7 1 3.19 8.87 3.86 o 1 7 1 640.17 622.79 10.87 o 2 7 1 485.16 470.91 10.47 o 3 7 1 496.56 471.57 8.28 o 4 7 1 79.46 73.27 2.38 o 5 7 1 269.94 249.69 5.09 o 6 7 1 2.31 1.89 0.85 o 7 7 1 19.16 19.73 2.65 o 8 7 1 34.29 43.92 2.41 o 9 7 1 2.41 4.71 1.20 o -7 8 1 7.19 10.94 1.86 o -6 8 1 9.63 13.88 2.98 o -5 8 1 9.12 12.11 1.86 o -4 8 1 128.76 128.55 4.01 o -3 8 1 43.48 43.45 2.23 o -2 8 1 35.11 34.09 2.07 o -1 8 1 7.70 7.43 1.17 o 0 8 1 55.07 53.24 2.05 o 1 8 1 0.49 1.52 0.71 o 2 8 1 24.85 22.38 1.55 o 3 8 1 17.43 18.58 1.46 o 4 8 1 3.78 6.93 1.05 o 5 8 1 13.88 17.10 1.71 o 6 8 1 50.38 47.11 2.46 o 7 8 1 11.57 12.53 1.90 o -3 9 1 52.01 52.47 2.70 o -2 9 1 321.37 337.38 8.53 o -1 9 1 3.88 5.52 1.24 o 0 9 1 0.20 0.51 0.81 o 1 9 1 3.85 4.29 1.16 o 2 9 1 0.00 0.24 0.88 o 3 9 1 1.02 2.44 1.31 o -14 0 2 36.43 33.96 3.02 o -12 0 2 86.43 78.30 3.83 o -10 0 2 728.22 712.65 25.28 o -8 0 2 65.66 78.70 3.11 o -6 0 2 115.16 120.94 3.63 o -4 0 2 104.07 106.88 2.15 o -2 0 2 0.48 2.73 0.26 o 0 0 2 4223.64 3791.37 104.52 o 2 0 2 6523.62 6105.86 165.05 o 4 0 2 1156.32 1146.10 32.26 o 6 0 2 1069.02 1215.98 34.90 o 8 0 2 462.66 466.77 15.64 o 10 0 2 713.66 647.12 21.43 o 12 0 2 22.81 29.33 3.72 o -14 1 2 8.37 11.19 1.54 o -13 1 2 25.85 31.73 1.99 o -12 1 2 1.27 1.76 0.79 o -11 1 2 60.74 60.67 3.08 o -10 1 2 23.37 24.60 1.59 o -9 1 2 202.97 211.15 4.34 o -8 1 2 233.44 219.23 7.41 o -7 1 2 664.68 716.96 9.44 o -6 1 2 0.00 0.84 0.32 o -5 1 2 180.58 188.45 2.90 o -4 1 2 4.68 4.06 0.34 o -3 1 2 86.68 108.99 1.73 o -2 1 2 530.34 552.36 6.89 o -1 1 2 1752.16 1677.51 26.44 o 0 1 2 1500.71 1448.14 22.52 o 1 1 2 3234.94 3181.52 48.89 o 2 1 2 776.60 781.28 12.55 o 3 1 2 694.18 751.33 12.19 o 4 1 2 2100.49 2111.66 32.98 o 5 1 2 850.60 889.84 14.63 o 6 1 2 117.60 120.25 2.91 o 7 1 2 145.74 151.97 4.15 o 8 1 2 0.74 1.83 0.84 o 9 1 2 316.61 323.89 15.42 o 10 1 2 170.93 157.95 5.48 o 11 1 2 84.35 82.71 3.88 o 12 1 2 6.70 7.24 1.51 o 13 1 2 25.86 31.32 2.92 o -14 2 2 8.79 12.94 1.79 o -13 2 2 1.77 3.70 1.56 o -12 2 2 212.78 213.77 4.93 o -11 2 2 322.66 318.58 6.25 o -10 2 2 111.41 111.32 3.24 o -9 2 2 173.72 177.65 3.87 o -8 2 2 90.67 75.81 2.42 o -7 2 2 0.44 0.71 0.35 o -6 2 2 818.65 899.69 11.55 o -5 2 2 1064.31 1190.16 13.37 o -4 2 2 241.37 277.07 3.51 o -3 2 2 9.68 11.84 0.45 o -2 2 2 11427.99 10721.04 117.11 o -1 2 2 24758.63 20724.88 451.41 o 0 2 2 7034.03 7002.46 92.84 o 1 2 2 341.96 353.61 5.23 o 2 2 2 0.48 0.46 0.27 o 3 2 2 53.66 48.20 1.24 o 4 2 2 143.63 165.10 4.35 o 5 2 2 88.78 84.62 2.28 o 6 2 2 55.94 44.04 1.62 o 7 2 2 20.70 21.77 2.28 o 8 2 2 530.27 502.20 11.89 o 9 2 2 916.96 930.34 25.99 o 10 2 2 174.33 170.02 5.79 o 11 2 2 10.28 8.41 1.60 o 12 2 2 0.35 1.80 1.04 o 13 2 2 3.31 5.98 1.48 o -13 3 2 74.66 78.23 3.32 o -12 3 2 187.51 188.40 5.27 o -11 3 2 241.18 229.36 5.81 o -10 3 2 0.10 0.39 0.64 o -9 3 2 297.06 310.63 9.24 o -8 3 2 0.26 0.44 0.42 o -7 3 2 145.12 148.84 3.10 o -6 3 2 65.31 75.49 1.47 o -5 3 2 879.07 967.53 11.11 o -4 3 2 296.72 330.01 4.89 o -3 3 2 1992.31 2100.98 23.04 o -2 3 2 1170.39 1192.37 14.47 o -1 3 2 556.38 562.04 8.12 o 0 3 2 98.00 99.96 1.98 o 1 3 2 13.76 12.89 0.67 o 2 3 2 80.32 71.47 1.67 o 3 3 2 1.26 5.45 2.12 o 4 3 2 0.53 -0.02 0.44 o 5 3 2 12.80 14.86 0.87 o 6 3 2 232.40 237.01 4.97 o 7 3 2 310.32 286.49 5.85 o 8 3 2 6.48 5.86 1.65 o 9 3 2 482.27 459.86 11.46 o 10 3 2 14.41 13.97 1.88 o 11 3 2 15.61 16.56 2.06 o 12 3 2 27.41 23.36 2.51 o 13 3 2 2.54 2.46 1.27 o -13 4 2 0.06 0.28 1.94 o -12 4 2 174.14 176.08 5.16 o -11 4 2 4.24 5.45 1.14 o -10 4 2 237.40 229.78 5.71 o -9 4 2 95.29 91.65 2.60 o -8 4 2 110.74 107.23 2.74 o -7 4 2 37.83 38.11 1.50 o -6 4 2 34.89 36.50 1.69 o -5 4 2 785.58 850.37 26.39 o -4 4 2 82.47 81.32 1.73 o -3 4 2 39.81 36.72 1.08 o -2 4 2 325.66 358.31 5.04 o -1 4 2 111.80 107.18 2.27 o 0 4 2 168.45 181.22 3.32 o 1 4 2 67.79 79.39 6.19 o 2 4 2 85.07 90.55 2.79 o 3 4 2 3.81 5.65 0.93 o 4 4 2 146.92 132.90 2.82 o 5 4 2 174.74 162.76 5.57 o 6 4 2 34.68 32.94 1.37 o 7 4 2 544.69 550.68 15.51 o 8 4 2 3.82 3.89 1.14 o 9 4 2 51.24 50.84 2.93 o 10 4 2 116.58 117.38 4.78 o 11 4 2 51.55 61.33 3.48 o 12 4 2 2.16 4.16 1.29 o -12 5 2 3.63 7.24 1.78 o -11 5 2 43.81 57.26 3.43 o 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