#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/27/2232733.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_2232733_Fobs loop_ _publ_author_name 'Deng, Zhi-Rong' 'Wang, Shu-Qing' 'Dong, Wei-Li' 'Wang, Run-Ling' _publ_section_title ; Ethyl 4-[(4-chlorophenoxy)methyl]-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate ; _journal_coeditor_code HB6513 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3433 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.414 _cell_angle_beta 93.595 _cell_angle_gamma 95.536 _cell_length_a 7.6579 _cell_length_b 7.7357 _cell_length_c 31.4618 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file hb6513Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m110929b1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.86 _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 1382.21 1335.35 38.31 o 2 0 0 245.12 233.24 6.43 o 3 0 0 25.87 39.02 4.73 o 4 0 0 52.59 40.32 10.41 o 5 0 0 1359.97 1246.75 67.13 o 6 0 0 2.97 2.24 13.96 o 7 0 0 228.62 214.30 35.87 o 8 0 0 10.07 10.14 13.11 o 9 0 0 18.63 20.90 11.78 o -9 1 0 1.98 8.71 10.00 o -8 1 0 113.46 91.72 32.40 o -7 1 0 0.07 -4.21 17.41 o -6 1 0 1002.98 942.97 63.99 o -5 1 0 1855.63 2011.23 99.87 o -4 1 0 3558.28 3601.24 70.83 o -3 1 0 298.31 308.95 16.23 o -2 1 0 4026.28 3900.91 48.10 o -1 1 0 965.65 800.03 22.41 o 0 1 0 796.95 791.49 28.67 o 1 1 0 773.95 623.04 15.81 o 2 1 0 60165.66 57928.10 460.83 o 3 1 0 495.65 447.12 16.55 o 4 1 0 1570.47 1562.45 52.58 o 5 1 0 653.54 704.39 48.52 o 6 1 0 132.42 123.78 26.81 o 7 1 0 1.62 5.18 11.21 o 8 1 0 9.75 10.64 9.72 o -9 2 0 4.30 22.24 16.35 o -8 2 0 18.58 51.33 20.58 o -7 2 0 312.39 324.67 75.10 o -6 2 0 2252.80 2286.95 106.70 o -5 2 0 111.43 129.59 16.24 o -4 2 0 1432.61 1349.21 59.73 o -3 2 0 1324.49 1373.66 81.64 o -2 2 0 5533.85 5234.65 82.97 o -1 2 0 1034.08 1029.54 30.06 o 0 2 0 0.23 2.94 5.64 o 1 2 0 84019.26 78608.03 852.48 o 2 2 0 1022.86 1012.09 29.60 o 3 2 0 919.19 842.39 24.49 o 4 2 0 5361.71 5422.13 186.47 o 5 2 0 1284.02 1410.99 55.07 o 6 2 0 274.18 251.98 20.50 o 7 2 0 0.38 -2.39 13.71 o 8 2 0 54.76 48.84 23.56 o -8 3 0 5.70 9.78 15.02 o -7 3 0 218.52 283.40 51.61 o -6 3 0 55.88 60.16 16.22 o -5 3 0 144.07 119.10 24.49 o -4 3 0 3109.06 3101.51 117.36 o -3 3 0 75.46 120.14 20.04 o -2 3 0 128.64 150.83 34.30 o -1 3 0 941.53 929.90 41.12 o 0 3 0 1005.65 1063.16 26.33 o 1 3 0 1.06 6.83 3.82 o 2 3 0 204.52 211.71 13.69 o 3 3 0 2116.28 2128.82 52.80 o 4 3 0 7.50 5.78 11.02 o 5 3 0 8.75 12.25 4.40 o 6 3 0 667.17 695.53 47.87 o 7 3 0 251.92 259.79 79.68 o 8 3 0 7.31 11.65 10.30 o -8 4 0 32.55 24.85 24.26 o -7 4 0 93.92 65.50 16.30 o -6 4 0 5.54 34.93 23.80 o -5 4 0 396.40 416.04 80.71 o -4 4 0 333.52 322.17 58.78 o -3 4 0 2871.09 2811.53 133.00 o -2 4 0 1763.49 1578.05 79.39 o -1 4 0 628.53 600.60 87.64 o 0 4 0 178.63 161.50 39.71 o 1 4 0 3513.45 3450.83 106.68 o 2 4 0 9854.46 9860.00 420.39 o 3 4 0 0.24 6.35 7.57 o 4 4 0 8.82 3.20 9.75 o 5 4 0 26.72 51.66 14.95 o 6 4 0 19.61 41.93 14.76 o 7 4 0 190.68 178.47 52.65 o -8 5 0 354.04 284.79 101.80 o -7 5 0 6.98 18.90 7.41 o -6 5 0 167.79 154.38 37.33 o -5 5 0 288.10 282.11 66.84 o -4 5 0 19.10 36.15 20.24 o -3 5 0 1081.39 1192.96 65.66 o -2 5 0 146.33 209.22 34.89 o -1 5 0 750.26 739.81 47.22 o 0 5 0 668.50 695.24 64.17 o 1 5 0 314.83 345.49 106.78 o 2 5 0 745.06 734.42 82.77 o 3 5 0 21.45 37.29 20.90 o 4 5 0 47.71 55.15 23.60 o 5 5 0 282.06 227.32 82.36 o 6 5 0 32.26 14.10 17.70 o 7 5 0 25.21 28.76 24.42 o -7 6 0 366.22 271.68 77.98 o -6 6 0 0.37 7.85 13.40 o -5 6 0 29.89 56.90 17.16 o -4 6 0 3.43 1.21 12.58 o -3 6 0 0.11 20.50 10.49 o -2 6 0 668.44 674.02 121.80 o -1 6 0 772.59 838.62 66.82 o 0 6 0 8.86 7.13 19.83 o 1 6 0 8.02 18.36 14.10 o 2 6 0 54.65 67.69 31.80 o 3 6 0 1783.48 1789.33 106.20 o 4 6 0 0.03 15.24 17.29 o 5 6 0 231.11 244.20 83.67 o 6 6 0 300.06 173.57 109.65 o -6 7 0 237.57 184.81 64.64 o -5 7 0 40.03 39.98 20.45 o -4 7 0 2.34 23.63 15.74 o -3 7 0 6.02 -6.48 18.05 o -2 7 0 2.20 7.73 16.20 o -1 7 0 2.89 25.79 18.06 o 0 7 0 1.27 9.45 11.40 o 1 7 0 2.67 20.73 14.83 o 2 7 0 301.07 288.95 106.61 o 3 7 0 322.34 319.76 89.08 o 4 7 0 438.45 394.41 147.67 o 5 7 0 60.35 47.20 26.71 o -5 8 0 16.15 28.92 19.71 o -4 8 0 78.03 58.34 24.95 o -3 8 0 41.32 66.29 23.79 o -2 8 0 39.41 38.72 20.64 o -1 8 0 220.87 262.87 54.71 o 0 8 0 1.40 13.59 9.75 o 1 8 0 48.28 61.21 21.88 o 2 8 0 39.37 66.71 29.91 o 3 8 0 0.34 25.65 19.91 o -3 9 0 46.01 57.23 20.53 o -2 9 0 134.10 110.21 45.90 o -1 9 0 159.88 118.95 59.37 o 0 9 0 33.42 22.39 11.02 o 1 9 0 3.08 13.78 14.03 o -1 -9 1 108.16 74.94 43.92 o 0 -9 1 50.36 34.13 12.17 o 1 -9 1 0.10 -2.32 14.69 o 2 -9 1 49.36 96.12 17.90 o 3 -9 1 262.66 217.84 76.89 o -3 -8 1 204.49 160.86 62.28 o -2 -8 1 143.24 95.22 31.39 o -1 -8 1 22.10 6.97 15.08 o 0 -8 1 319.45 273.33 88.99 o 1 -8 1 615.69 669.48 124.51 o 2 -8 1 118.36 177.34 38.17 o 3 -8 1 91.98 156.94 33.76 o 4 -8 1 194.85 201.74 92.72 o 5 -8 1 335.23 335.29 102.46 o -5 -7 1 70.98 61.05 31.14 o -4 -7 1 15.61 -2.29 16.39 o -3 -7 1 24.63 30.16 13.52 o -2 -7 1 256.07 270.92 81.29 o -1 -7 1 1.29 3.20 12.05 o 0 -7 1 2.24 12.70 12.62 o 1 -7 1 424.04 472.42 89.50 o 2 -7 1 301.79 324.27 90.37 o 3 -7 1 285.48 298.75 62.30 o 4 -7 1 0.52 6.00 20.35 o 5 -7 1 386.90 465.30 88.01 o 6 -7 1 22.79 39.58 19.80 o -6 -6 1 45.69 41.71 18.85 o -5 -6 1 93.96 88.42 26.80 o -4 -6 1 70.93 91.13 31.06 o -3 -6 1 2252.55 1996.33 123.99 o -2 -6 1 190.81 135.30 42.12 o -1 -6 1 840.33 785.22 88.26 o 0 -6 1 1907.62 1888.24 137.10 o 1 -6 1 59.66 59.49 15.52 o 2 -6 1 220.85 257.05 44.95 o 3 -6 1 885.88 850.75 96.62 o 4 -6 1 40.68 44.93 16.63 o 5 -6 1 13.60 20.53 15.92 o 6 -6 1 9.85 51.17 29.99 o 7 -6 1 4.61 10.17 17.46 o -6 -5 1 382.27 370.24 72.52 o -5 -5 1 15.24 23.36 14.59 o -4 -5 1 268.39 313.20 92.27 o -3 -5 1 632.85 676.72 82.28 o -2 -5 1 22.91 23.98 9.04 o -1 -5 1 666.97 676.86 45.34 o 0 -5 1 0.63 12.83 10.46 o 1 -5 1 436.10 460.19 45.05 o 2 -5 1 470.86 542.52 122.76 o 3 -5 1 96.31 99.03 26.47 o 4 -5 1 100.88 118.13 25.42 o 5 -5 1 185.43 243.43 47.12 o 6 -5 1 64.32 89.21 24.51 o 7 -5 1 183.87 203.85 55.51 o 8 -5 1 287.17 310.00 94.88 o -7 -4 1 8.72 9.80 10.16 o -6 -4 1 7.24 8.38 10.45 o -5 -4 1 55.84 72.22 22.45 o -4 -4 1 103.03 115.07 23.72 o -3 -4 1 856.22 843.38 64.54 o -2 -4 1 16474.46 15404.35 533.38 o -1 -4 1 2063.15 2054.79 197.66 o 0 -4 1 15.28 36.66 14.35 o 1 -4 1 2715.96 2834.32 96.39 o 2 -4 1 0.16 11.18 13.36 o 3 -4 1 447.77 421.27 93.01 o 4 -4 1 0.91 5.82 11.13 o 5 -4 1 0.45 37.29 17.45 o 6 -4 1 32.57 70.05 18.61 o 7 -4 1 85.75 77.42 32.66 o 8 -4 1 10.48 23.94 17.54 o -8 -3 1 502.13 421.03 38.58 o -7 -3 1 0.82 13.69 10.01 o -6 -3 1 1025.53 967.83 48.58 o -5 -3 1 1166.97 1227.65 40.32 o -4 -3 1 730.73 700.82 37.82 o -3 -3 1 455.59 424.52 18.99 o -2 -3 1 0.63 3.64 4.36 o -1 -3 1 443.80 434.40 22.11 o 0 -3 1 235.04 201.41 16.59 o 1 -3 1 1711.94 1600.67 28.04 o 2 -3 1 2488.28 2495.04 48.69 o 3 -3 1 1107.63 1097.96 45.33 o 4 -3 1 906.33 813.35 58.23 o 5 -3 1 301.98 318.79 37.87 o 6 -3 1 3.63 4.31 3.66 o 7 -3 1 86.68 83.63 19.63 o 8 -3 1 343.70 353.76 119.64 o -8 -2 1 194.36 143.33 55.69 o -7 -2 1 202.63 176.32 52.40 o -6 -2 1 856.40 654.69 37.66 o -5 -2 1 245.45 268.79 33.95 o -4 -2 1 5541.63 5763.94 134.42 o -3 -2 1 1025.94 975.40 27.45 o -2 -2 1 20.54 18.09 3.75 o -1 -2 1 58693.69 57386.07 726.48 o 0 -2 1 15102.22 14458.53 140.40 o 1 -2 1 422.05 490.46 17.08 o 2 -2 1 30.17 39.07 5.78 o 3 -2 1 4791.51 4734.07 148.85 o 4 -2 1 0.10 12.00 5.62 o 5 -2 1 387.82 426.00 29.45 o 6 -2 1 865.67 933.52 82.87 o 7 -2 1 137.37 178.40 31.65 o 8 -2 1 87.51 68.36 59.90 o 9 -2 1 1.80 29.62 23.48 o -8 -1 1 19.63 34.20 14.26 o -7 -1 1 92.88 99.09 40.39 o -6 -1 1 559.67 543.02 83.91 o -5 -1 1 601.03 631.25 36.16 o -4 -1 1 419.76 373.63 15.25 o -3 -1 1 258.23 247.75 9.27 o -2 -1 1 26518.71 25770.29 196.86 o -1 -1 1 21.23 25.22 4.59 o 0 -1 1 0.40 7.88 3.43 o 1 -1 1 5551.57 4564.81 302.17 o 2 -1 1 20740.84 20131.68 199.75 o 3 -1 1 1618.77 1879.06 26.74 o 4 -1 1 883.17 899.73 36.18 o 5 -1 1 590.82 614.01 43.47 o 6 -1 1 133.53 117.70 27.71 o 7 -1 1 45.04 125.31 39.95 o 8 -1 1 272.22 380.61 89.86 o 9 -1 1 11.58 16.36 14.27 o -9 0 1 149.35 98.92 34.42 o -8 0 1 64.39 57.69 18.07 o -7 0 1 7.26 11.26 8.22 o -6 0 1 720.59 707.17 73.26 o -5 0 1 5.90 13.14 7.88 o -4 0 1 356.71 346.42 10.45 o -3 0 1 1317.27 1252.01 15.98 o -2 0 1 15474.09 14884.68 133.46 o -1 0 1 20.19 48.99 3.64 o 1 0 1 1265.38 1403.42 40.10 o 2 0 1 863.14 870.57 28.86 o 3 0 1 2615.70 2698.36 38.39 o 4 0 1 3413.83 3341.49 97.80 o 5 0 1 1950.41 2000.11 110.83 o 6 0 1 227.03 306.28 60.72 o 7 0 1 0.35 14.09 11.22 o 8 0 1 133.02 102.41 43.02 o 9 0 1 36.02 85.71 31.06 o -9 1 1 12.90 7.08 10.97 o -8 1 1 198.39 182.96 68.96 o -7 1 1 719.94 769.48 96.13 o -6 1 1 168.88 216.68 40.37 o -5 1 1 123.18 126.50 16.52 o -4 1 1 2353.23 2254.75 38.05 o -3 1 1 1768.72 1777.99 37.66 o -2 1 1 6649.68 6614.38 85.69 o -1 1 1 5379.40 5109.40 59.08 o 0 1 1 2252.28 2411.00 51.44 o 1 1 1 15.37 21.86 3.21 o 2 1 1 17975.73 19125.36 171.22 o 3 1 1 1874.02 1791.68 33.90 o 4 1 1 2345.47 2410.33 64.58 o 5 1 1 37.22 49.38 16.22 o 6 1 1 191.36 253.01 44.15 o 7 1 1 261.35 297.18 54.59 o 8 1 1 16.95 12.75 17.13 o -9 2 1 374.12 281.48 101.31 o -8 2 1 241.74 274.30 48.46 o -7 2 1 30.05 13.27 10.75 o -6 2 1 101.07 155.03 17.97 o -5 2 1 27.14 36.12 7.65 o -4 2 1 693.24 587.64 29.84 o -3 2 1 25.97 28.91 8.98 o -2 2 1 15.11 11.99 4.81 o -1 2 1 12250.25 11030.14 448.30 o 0 2 1 1748.05 1762.67 65.95 o 1 2 1 3401.04 3953.85 104.02 o 2 2 1 274.94 276.24 17.05 o 3 2 1 1142.71 1037.07 40.24 o 4 2 1 11236.58 11550.43 239.15 o 5 2 1 206.13 220.91 28.41 o 6 2 1 20.09 15.94 5.22 o 7 2 1 307.80 335.65 98.05 o 8 2 1 34.22 32.72 14.77 o -8 3 1 4.51 10.61 14.91 o -7 3 1 2.13 13.15 17.83 o -6 3 1 247.60 254.58 35.32 o -5 3 1 2.45 5.72 8.10 o -4 3 1 138.65 133.55 21.29 o -3 3 1 722.26 685.94 34.42 o -2 3 1 4609.86 4491.19 75.38 o -1 3 1 234.91 341.49 23.61 o 0 3 1 1604.53 1525.71 33.32 o 1 3 1 30.98 36.58 11.90 o 2 3 1 1662.70 1587.28 25.84 o 3 3 1 558.12 527.23 19.21 o 4 3 1 1996.31 2047.64 124.47 o 5 3 1 317.10 307.74 47.91 o 6 3 1 1056.40 1087.06 70.81 o 7 3 1 111.51 116.23 29.10 o 8 3 1 4.59 15.56 8.29 o -8 4 1 150.03 93.52 30.84 o -7 4 1 64.61 78.71 20.77 o -6 4 1 421.81 370.34 95.88 o -5 4 1 2.32 0.58 16.64 o -4 4 1 90.87 143.73 31.59 o -3 4 1 636.01 602.47 40.38 o -2 4 1 934.36 953.27 64.67 o -1 4 1 442.32 394.88 30.57 o 0 4 1 4987.76 4907.03 137.02 o 1 4 1 955.62 920.27 71.62 o 2 4 1 5203.39 4849.38 550.36 o 3 4 1 592.86 631.33 69.57 o 4 4 1 44.37 54.91 19.09 o 5 4 1 910.71 1102.17 52.48 o 6 4 1 1.14 19.00 25.36 o 7 4 1 0.34 14.01 9.96 o -8 5 1 150.73 187.17 62.70 o -7 5 1 10.74 15.47 7.06 o -6 5 1 88.42 92.38 19.32 o -5 5 1 217.48 250.69 57.57 o -4 5 1 761.75 774.82 62.75 o -3 5 1 5.48 22.63 11.44 o -2 5 1 49.38 44.49 11.31 o -1 5 1 744.07 774.06 48.14 o 0 5 1 2525.29 2475.81 169.39 o 1 5 1 3.89 17.29 11.14 o 2 5 1 73.20 88.59 28.85 o 3 5 1 631.71 600.51 66.54 o 4 5 1 315.65 350.57 128.90 o 5 5 1 124.20 126.20 44.33 o 6 5 1 175.66 156.77 76.70 o 7 5 1 0.01 9.10 10.57 o -7 6 1 11.94 27.91 15.87 o -6 6 1 527.28 626.77 134.30 o -5 6 1 34.83 21.40 15.16 o -4 6 1 130.81 158.33 34.44 o -3 6 1 0.29 16.34 10.12 o -2 6 1 927.68 1044.33 100.35 o -1 6 1 36.61 37.67 12.46 o 0 6 1 49.24 81.46 32.86 o 1 6 1 714.27 771.21 86.70 o 2 6 1 15.00 23.19 16.80 o 3 6 1 412.36 303.21 93.01 o 4 6 1 33.10 13.52 20.49 o 5 6 1 102.81 91.04 33.52 o 6 6 1 15.03 7.29 8.36 o -6 7 1 0.13 11.09 10.71 o -5 7 1 277.47 269.45 97.43 o -4 7 1 611.64 682.57 127.51 o -3 7 1 11.34 47.22 16.13 o -2 7 1 481.17 616.45 70.67 o -1 7 1 229.16 214.98 47.06 o 0 7 1 31.41 40.29 20.30 o 1 7 1 148.76 177.99 116.37 o 2 7 1 177.61 166.11 60.40 o 3 7 1 162.09 169.80 42.86 o 4 7 1 36.24 2.87 12.62 o 5 7 1 33.11 27.94 28.60 o -5 8 1 193.51 220.43 58.37 o -4 8 1 145.57 124.22 33.94 o -3 8 1 264.24 330.39 79.01 o -2 8 1 193.31 176.00 52.82 o -1 8 1 73.11 88.99 25.14 o 0 8 1 214.92 191.72 48.12 o 1 8 1 17.97 22.22 9.40 o 2 8 1 22.55 53.51 30.24 o 3 8 1 21.17 24.50 20.98 o -2 9 1 0.21 12.03 12.14 o -1 9 1 0.01 8.52 16.72 o 0 9 1 1.13 6.44 11.52 o 1 9 1 3.48 18.41 13.63 o -1 -9 2 40.97 37.68 18.43 o 0 -9 2 37.18 51.28 22.69 o 1 -9 2 62.81 66.15 46.84 o 2 -9 2 179.93 149.64 47.68 o 3 -9 2 159.06 156.18 51.85 o -3 -8 2 1.52 -9.59 24.42 o -2 -8 2 7.64 15.41 23.68 o -1 -8 2 227.53 236.01 102.68 o 0 -8 2 68.77 106.97 26.83 o 1 -8 2 5.02 18.88 14.40 o 2 -8 2 12.89 25.37 14.19 o 3 -8 2 74.06 83.76 31.19 o 4 -8 2 116.52 93.29 29.34 o 5 -8 2 360.88 313.49 116.94 o -5 -7 2 39.79 19.09 22.21 o -4 -7 2 124.72 139.31 53.10 o -3 -7 2 18.63 11.55 13.77 o -2 -7 2 3.80 -2.70 18.36 o -1 -7 2 34.81 67.36 31.47 o 0 -7 2 5.15 24.01 14.83 o 1 -7 2 28.63 34.60 16.43 o 2 -7 2 112.10 159.05 49.42 o 3 -7 2 5.19 18.40 12.26 o 4 -7 2 20.20 32.14 20.96 o 5 -7 2 124.19 89.68 37.28 o 6 -7 2 624.97 642.78 83.87 o -5 -6 2 17.84 9.42 10.00 o -4 -6 2 24.28 -1.39 15.08 o -3 -6 2 1449.52 1356.07 94.73 o -2 -6 2 271.07 273.41 58.53 o -1 -6 2 110.99 83.87 26.08 o 0 -6 2 135.60 144.15 56.05 o 1 -6 2 2.68 17.47 13.20 o 2 -6 2 669.62 682.06 133.94 o 3 -6 2 0.96 13.91 18.68 o 4 -6 2 28.01 51.43 20.30 o 5 -6 2 287.57 395.99 76.28 o 6 -6 2 31.18 30.32 19.37 o 7 -6 2 298.21 372.61 94.25 o -6 -5 2 73.43 49.17 25.98 o -5 -5 2 31.47 44.33 19.26 o -4 -5 2 549.13 558.76 96.58 o -3 -5 2 133.70 116.48 33.38 o -2 -5 2 540.64 438.28 75.06 o -1 -5 2 572.66 518.65 75.43 o 0 -5 2 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