#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211935.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_2211935_Fobs loop_ _publ_author_name 'Tian, Li' 'Liu, Bin' 'Wang, Jing' _publ_section_title ; N-(2-Thiazol-2-yl)cyclopropanecarboxamide ; _journal_coeditor_code SG2111 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o273 _journal_page_last o274 _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 96.780 _cell_angle_gamma 90.000 _cell_length_a 5.7075 _cell_length_b 9.1699 _cell_length_c 15.4528 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file sg21113sup2.hkl _[local]_cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61003D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.00 _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 0 110.14 61.50 4.17 o 2 0 0 732.85 686.12 45.39 o 3 0 0 888.93 832.94 55.05 o 4 0 0 652.82 621.95 41.23 o 5 0 0 236.41 234.78 15.85 o 6 0 0 20.76 17.96 2.18 o 1 1 0 3188.64 3143.80 105.02 o 2 1 0 0.39 -0.29 0.20 o 3 1 0 400.97 369.34 17.32 o 4 1 0 89.67 90.31 4.43 o 5 1 0 7.66 6.15 0.95 o 6 1 0 11.24 10.64 1.88 o 0 2 0 1635.67 1632.43 69.47 o 1 2 0 16128.43 15501.12 464.70 o 2 2 0 228.97 216.04 6.54 o 3 2 0 836.16 816.51 24.51 o 4 2 0 363.57 336.21 12.15 o 5 2 0 193.89 178.00 7.83 o 6 2 0 4.23 4.50 1.15 o 1 3 0 837.99 817.73 24.50 o 2 3 0 156.18 150.02 4.58 o 3 3 0 52.36 48.09 1.59 o 4 3 0 19.75 22.54 0.93 o 5 3 0 2.34 3.96 0.96 o 6 3 0 52.03 53.44 2.91 o 0 4 0 298.28 277.33 11.93 o 1 4 0 1023.32 1008.85 30.33 o 2 4 0 4138.43 4169.23 125.12 o 3 4 0 39.47 37.34 1.31 o 4 4 0 344.19 357.68 12.23 o 5 4 0 6.43 6.26 0.91 o 6 4 0 69.56 71.12 3.63 o 1 5 0 237.30 251.55 7.63 o 2 5 0 258.07 247.75 7.52 o 3 5 0 15.30 16.12 0.89 o 4 5 0 0.64 0.19 0.62 o 5 5 0 104.97 116.89 4.26 o 0 6 0 389.78 386.38 16.54 o 1 6 0 283.10 264.79 7.95 o 2 6 0 208.42 201.73 6.99 o 3 6 0 899.14 892.60 30.17 o 4 6 0 1.39 0.47 0.70 o 5 6 0 90.54 100.85 3.79 o 1 7 0 1.89 1.28 0.61 o 2 7 0 116.12 108.04 3.83 o 3 7 0 4.95 6.96 0.80 o 4 7 0 24.71 28.73 2.09 o 5 7 0 0.01 -0.66 0.91 o 0 8 0 270.27 266.51 11.58 o 1 8 0 38.60 41.01 1.77 o 2 8 0 105.43 103.06 3.77 o 3 8 0 46.00 45.80 1.96 o 4 8 0 128.76 128.31 4.71 o 1 9 0 10.72 13.61 1.01 o 2 9 0 2.89 2.39 0.85 o 3 9 0 66.68 60.44 2.49 o 0 10 0 0.01 -0.83 1.82 o 1 10 0 88.48 88.86 8.14 o 2 10 0 17.39 19.42 1.35 o -6 1 1 97.96 91.97 6.70 o -5 1 1 58.73 57.69 3.09 o -4 1 1 10.39 10.58 0.85 o -3 1 1 82.16 84.98 4.12 o -1 1 1 113.04 100.98 3.50 o 0 1 1 1621.86 1663.11 55.43 o 1 1 1 296.37 264.31 10.09 o 2 1 1 795.69 806.99 28.88 o 3 1 1 13.21 15.27 1.00 o 4 1 1 9.98 8.62 0.88 o 5 1 1 0.29 0.30 0.82 o 6 1 1 0.30 0.65 1.61 o -6 2 1 31.83 26.74 1.73 o -5 2 1 95.54 95.73 4.43 o -4 2 1 20.25 26.56 1.63 o -3 2 1 2.35 1.88 0.32 o -2 2 1 695.66 725.62 24.34 o -1 2 1 1158.09 1202.02 40.44 o 0 2 1 4738.68 4670.87 140.39 o 1 2 1 7765.59 7501.89 223.77 o 2 2 1 192.63 188.57 5.73 o 3 2 1 169.19 179.03 6.49 o 4 2 1 41.65 39.10 2.15 o 5 2 1 8.56 8.74 1.07 o 6 2 1 2.47 1.61 1.10 o -6 3 1 19.82 18.49 3.22 o -5 3 1 14.73 14.40 3.26 o -4 3 1 315.37 302.59 10.20 o -3 3 1 35.21 31.19 1.10 o -2 3 1 144.42 147.55 4.54 o -1 3 1 112.71 132.49 4.55 o 0 3 1 1159.05 1186.14 39.91 o 1 3 1 333.15 331.77 9.95 o 2 3 1 39.59 36.93 1.44 o 3 3 1 284.52 290.76 8.79 o 4 3 1 11.01 11.46 0.71 o 5 3 1 0.23 -0.07 0.94 o 6 3 1 9.21 7.02 1.19 o -6 4 1 15.75 14.99 1.52 o -5 4 1 29.46 28.91 1.79 o -4 4 1 105.44 114.78 4.10 o -3 4 1 119.49 126.07 4.40 o -2 4 1 2.12 1.48 0.33 o -1 4 1 172.45 170.64 5.21 o 0 4 1 89.88 99.63 3.10 o 1 4 1 187.69 208.76 6.28 o 2 4 1 974.18 965.72 28.68 o 3 4 1 79.90 80.96 2.61 o 4 4 1 72.18 72.58 2.69 o 5 4 1 0.40 0.58 1.06 o 6 4 1 0.32 1.34 1.14 o -6 5 1 8.99 9.07 1.33 o -5 5 1 14.05 12.71 2.09 o -4 5 1 0.93 2.45 0.78 o -3 5 1 156.56 150.57 5.23 o -2 5 1 0.16 0.46 0.36 o -1 5 1 26.78 29.81 1.05 o 0 5 1 266.74 287.57 8.72 o 1 5 1 191.74 189.54 5.81 o 2 5 1 124.30 112.47 3.45 o 3 5 1 239.61 237.05 9.46 o 4 5 1 55.69 60.93 2.35 o 5 5 1 5.48 3.54 0.89 o -5 6 1 15.47 14.20 1.14 o -4 6 1 40.33 40.16 1.72 o -3 6 1 7.93 8.87 0.76 o -2 6 1 9.38 8.04 1.00 o -1 6 1 148.56 150.54 4.64 o 0 6 1 6.16 9.10 0.58 o 1 6 1 54.45 53.34 1.80 o 2 6 1 5.93 5.21 0.50 o 3 6 1 224.08 213.12 7.35 o 4 6 1 20.55 22.02 1.22 o 5 6 1 12.64 13.55 1.05 o -5 7 1 3.39 2.89 1.19 o -4 7 1 19.86 18.91 1.18 o -3 7 1 1.14 0.18 0.67 o -2 7 1 153.10 140.43 4.98 o -1 7 1 63.19 68.04 2.58 o 0 7 1 1.60 3.22 0.49 o 1 7 1 15.71 18.82 0.99 o 2 7 1 0.20 0.69 1.30 o 3 7 1 0.29 -0.08 0.69 o 4 7 1 52.99 51.13 2.14 o 5 7 1 10.25 9.75 1.15 o -4 8 1 20.69 20.55 1.27 o -3 8 1 70.50 63.65 2.54 o -2 8 1 36.09 38.02 1.67 o -1 8 1 0.05 0.00 0.68 o 0 8 1 4.42 5.81 0.79 o 1 8 1 12.64 13.82 1.17 o 2 8 1 1.77 1.46 0.82 o 3 8 1 22.50 22.50 1.28 o 4 8 1 21.58 16.55 1.23 o -3 9 1 1.13 2.59 1.36 o -2 9 1 5.78 7.85 0.93 o -1 9 1 2.32 1.58 0.84 o 0 9 1 1.64 2.92 2.31 o 1 9 1 6.20 6.38 0.87 o 2 9 1 41.17 41.13 2.81 o 3 9 1 0.02 -0.61 0.87 o -2 10 1 7.80 8.59 1.11 o -1 10 1 0.23 0.52 1.78 o 0 10 1 0.21 1.41 1.66 o 1 10 1 8.19 9.32 1.40 o 2 10 1 3.53 3.21 0.91 o -5 0 2 110.44 98.21 6.88 o -4 0 2 232.47 226.72 15.21 o -3 0 2 297.72 308.98 20.51 o 0 0 2 23.75 20.30 0.88 o 1 0 2 14223.81 12617.54 532.37 o 2 0 2 644.94 663.07 43.84 o 3 0 2 117.55 121.55 8.27 o 4 0 2 28.69 30.85 2.56 o 5 0 2 87.58 93.89 6.70 o 6 0 2 0.00 0.62 1.58 o -6 1 2 24.34 23.87 3.15 o -5 1 2 393.41 379.24 17.92 o -4 1 2 478.53 461.38 21.56 o -2 1 2 338.87 319.71 11.51 o -1 1 2 884.46 897.52 25.66 o 0 1 2 2711.96 2690.68 67.65 o 1 1 2 860.03 866.09 30.95 o 2 1 2 1448.47 1431.43 51.11 o 3 1 2 780.02 788.80 36.88 o 4 1 2 313.38 306.49 14.50 o 5 1 2 301.79 295.90 14.08 o 6 1 2 133.42 140.01 6.96 o -6 2 2 40.85 36.91 3.60 o -5 2 2 27.44 22.53 1.67 o -4 2 2 114.36 118.24 4.34 o -3 2 2 334.16 341.16 12.17 o -2 2 2 1898.66 1907.29 53.96 o -1 2 2 358.68 350.16 10.01 o 0 2 2 3168.84 3267.23 116.36 o 1 2 2 18.41 15.09 0.59 o 2 2 2 1769.23 1814.13 64.69 o 3 2 2 6.71 6.74 0.51 o 4 2 2 14.24 12.03 1.04 o 5 2 2 0.23 1.24 0.87 o 6 2 2 2.01 3.34 1.17 o -6 3 2 83.15 79.79 3.95 o -5 3 2 1.75 0.95 0.87 o -4 3 2 533.98 537.67 23.52 o -3 3 2 735.80 744.67 19.52 o -2 3 2 216.85 230.06 6.63 o -1 3 2 277.53 253.80 7.30 o 0 3 2 284.85 281.10 8.52 o 1 3 2 5290.92 5280.04 157.66 o 2 3 2 826.41 794.36 23.87 o 3 3 2 98.11 94.76 3.34 o 4 3 2 547.85 545.60 16.51 o 5 3 2 244.93 260.58 11.40 o 6 3 2 69.21 72.00 4.78 o -6 4 2 68.20 66.97 3.46 o -5 4 2 11.62 12.26 1.20 o -4 4 2 123.77 121.88 4.34 o -3 4 2 614.97 650.35 22.01 o -2 4 2 42.05 39.90 3.71 o -1 4 2 1543.58 1589.67 53.73 o 0 4 2 0.76 0.47 0.27 o 1 4 2 39.33 38.61 1.28 o 2 4 2 624.02 645.88 19.39 o 3 4 2 136.13 144.31 4.44 o 4 4 2 96.15 103.02 3.74 o 5 4 2 10.05 9.53 0.94 o 6 4 2 2.76 2.47 1.28 o -6 5 2 20.55 23.96 1.78 o -5 5 2 33.48 34.63 1.59 o -4 5 2 0.38 0.28 0.53 o -3 5 2 509.40 500.20 16.93 o -2 5 2 403.89 381.48 15.07 o -1 5 2 116.25 112.52 3.56 o 0 5 2 812.57 797.86 23.80 o 1 5 2 650.83 673.02 20.26 o 2 5 2 806.82 783.60 23.29 o 3 5 2 367.47 386.00 11.68 o 4 5 2 184.83 199.22 6.94 o 5 5 2 125.83 136.79 5.88 o -5 6 2 26.58 30.66 1.52 o -4 6 2 60.72 61.64 2.42 o -3 6 2 144.75 139.87 4.95 o -2 6 2 342.66 338.15 11.48 o -1 6 2 0.01 -0.03 0.35 o 0 6 2 184.23 188.84 5.79 o 1 6 2 161.74 167.92 5.13 o 2 6 2 3.71 5.80 0.51 o 3 6 2 26.34 22.00 1.08 o 4 6 2 73.80 70.96 2.72 o 5 6 2 2.61 1.41 0.98 o -5 7 2 44.20 48.91 2.78 o -4 7 2 11.50 9.20 0.94 o -3 7 2 3.35 2.05 0.61 o -2 7 2 279.10 266.25 9.13 o -1 7 2 449.44 433.46 14.78 o 0 7 2 293.72 298.76 9.07 o 1 7 2 58.85 61.89 2.07 o 2 7 2 218.97 217.85 7.55 o 3 7 2 537.36 536.01 18.03 o 4 7 2 71.67 83.85 3.20 o 5 7 2 33.06 36.75 4.18 o -4 8 2 31.03 36.08 2.26 o -3 8 2 4.04 5.45 0.77 o -2 8 2 86.53 87.65 3.27 o -1 8 2 62.75 68.82 2.62 o 0 8 2 70.77 71.94 2.70 o 1 8 2 59.39 58.30 2.29 o 2 8 2 9.05 9.67 0.87 o 3 8 2 0.02 0.63 0.76 o 4 8 2 51.11 45.48 2.00 o -3 9 2 0.18 -0.19 0.76 o -2 9 2 9.76 9.74 0.92 o -1 9 2 288.54 285.31 12.38 o 0 9 2 55.84 56.47 2.30 o 1 9 2 44.56 39.21 2.12 o 2 9 2 76.10 84.01 3.20 o 3 9 2 62.77 65.41 2.65 o -2 10 2 4.07 5.22 1.36 o -1 10 2 0.44 0.34 0.92 o 0 10 2 44.42 50.19 2.61 o 1 10 2 0.00 0.84 1.16 o 2 10 2 6.25 4.75 1.08 o -6 1 3 3.00 3.25 1.02 o -5 1 3 35.13 36.32 1.92 o -4 1 3 372.93 381.21 13.71 o -3 1 3 336.50 345.94 14.88 o -2 1 3 350.92 347.49 12.48 o -1 1 3 263.89 271.29 8.05 o 0 1 3 873.96 927.27 26.25 o 1 1 3 3.89 7.51 0.66 o 2 1 3 639.88 649.23 23.20 o 3 1 3 1.46 3.34 0.56 o 4 1 3 39.84 39.47 2.17 o 5 1 3 25.42 23.50 1.68 o 6 1 3 3.92 6.10 1.29 o -6 2 3 12.82 12.21 1.33 o -5 2 3 235.07 229.52 10.02 o -4 2 3 8.92 8.36 1.39 o -3 2 3 174.19 196.98 7.08 o -2 2 3 885.43 926.56 26.31 o -1 2 3 125.81 128.97 3.72 o 0 2 3 734.61 790.22 18.62 o 1 2 3 19.55 25.76 0.74 o 2 2 3 455.19 442.37 15.80 o 3 2 3 203.28 216.01 7.84 o 4 2 3 1.12 0.00 0.60 o 5 2 3 65.63 64.72 3.41 o 6 2 3 3.24 1.19 1.88 o -6 3 3 2.73 2.31 1.04 o -5 3 3 46.17 44.23 3.20 o -4 3 3 1.61 1.39 0.52 o -3 3 3 249.90 249.94 7.98 o -2 3 3 96.37 101.76 3.30 o -1 3 3 857.74 881.81 25.16 o 0 3 3 0.49 0.62 0.23 o 1 3 3 274.87 271.38 7.14 o 2 3 3 369.19 404.06 13.59 o 3 3 3 4.14 3.25 0.56 o 4 3 3 2.51 3.18 0.72 o 5 3 3 21.78 22.15 1.24 o 6 3 3 8.58 8.22 1.39 o -6 4 3 23.35 22.93 1.94 o -5 4 3 17.25 16.03 1.32 o -4 4 3 62.82 59.02 2.26 o -3 4 3 76.08 71.69 3.27 o -2 4 3 0.02 1.48 0.31 o -1 4 3 1.16 0.87 0.24 o 0 4 3 469.77 471.73 14.23 o 1 4 3 340.50 365.38 11.04 o 2 4 3 92.88 108.69 3.37 o 3 4 3 117.58 110.95 3.52 o 4 4 3 5.01 4.66 0.64 o 5 4 3 0.46 1.14 0.80 o 6 4 3 2.12 0.60 1.16 o -6 5 3 53.71 58.79 4.46 o -5 5 3 9.10 8.71 1.18 o -4 5 3 2.53 1.39 0.55 o -3 5 3 0.08 0.59 0.52 o -2 5 3 564.51 551.96 18.63 o -1 5 3 3.70 4.10 0.40 o 0 5 3 10.89 7.44 0.46 o 1 5 3 637.99 664.75 20.02 o 2 5 3 11.10 17.93 1.06 o 3 5 3 7.59 8.56 1.03 o 4 5 3 93.33 99.62 3.67 o 5 5 3 7.50 9.81 2.01 o -5 6 3 12.77 11.97 1.26 o -4 6 3 0.70 0.61 0.73 o -3 6 3 325.02 317.97 10.88 o -2 6 3 0.25 0.32 0.58 o -1 6 3 74.30 75.35 2.76 o 0 6 3 71.07 85.38 3.50 o 1 6 3 1.37 0.71 0.47 o 2 6 3 0.30 1.16 0.48 o 3 6 3 8.08 9.19 0.74 o 4 6 3 98.17 97.91 3.67 o 5 6 3 2.40 2.53 1.02 o -5 7 3 33.35 35.99 6.78 o -4 7 3 1.11 1.26 1.03 o -3 7 3 1.27 0.71 0.67 o -2 7 3 42.45 41.25 1.70 o -1 7 3 80.29 81.41 3.03 o 0 7 3 190.66 194.55 5.94 o 1 7 3 0.82 0.39 0.50 o 2 7 3 49.83 47.68 1.91 o 3 7 3 0.00 -0.19 0.69 o 4 7 3 8.02 8.19 1.40 o -4 8 3 0.04 -1.21 1.14 o -3 8 3 3.83 3.72 1.09 o -2 8 3 132.38 126.91 4.54 o -1 8 3 30.12 33.52 1.74 o 0 8 3 3.03 3.37 0.71 o 1 8 3 0.69 1.31 0.89 o 2 8 3 1.26 1.46 0.82 o 3 8 3 6.09 5.63 1.32 o 4 8 3 4.62 2.94 0.80 o -3 9 3 0.05 0.37 1.16 o -2 9 3 10.23 9.81 1.34 o -1 9 3 2.53 0.73 0.81 o 0 9 3 10.16 8.51 0.93 o 1 9 3 31.97 34.84 2.01 o 2 9 3 0.86 0.74 0.87 o 3 9 3 11.73 8.55 0.97 o -2 10 3 3.22 2.61 1.97 o -1 10 3 55.52 54.67 2.37 o 0 10 3 0.75 2.27 1.82 o 1 10 3 0.87 -0.23 1.23 o 2 10 3 8.30 8.26 1.36 o -6 0 4 83.97 66.04 4.25 o -5 0 4 272.10 261.01 17.49 o -4 0 4 155.78 158.29 10.65 o -3 0 4 608.84 558.10 36.91 o -2 0 4 3598.59 3429.35 143.83 o -1 0 4 446.23 462.63 17.27 o 0 0 4 29.85 64.59 2.21 o 1 0 4 1445.97 1341.26 44.64 o 3 0 4 1193.18 1316.31 86.97 o 4 0 4 181.12 156.70 10.70 o 5 0 4 46.18 47.57 3.85 o 6 0 4 153.53 169.17 11.82 o -6 1 4 97.20 97.17 4.51 o -5 1 4 224.17 192.59 19.94 o -4 1 4 53.82 50.14 2.00 o -3 1 4 30.19 42.54 1.68 o -2 1 4 329.94 310.49 10.32 o -1 1 4 862.47 868.78 24.47 o 0 1 4 236.49 233.77 6.63 o 1 1 4 55.75 49.89 1.55 o 2 1 4 171.90 158.17 5.75 o 3 1 4 1268.59 1272.43 59.43 o 4 1 4 282.50 290.50 15.88 o 5 1 4 47.66 41.36 2.47 o 6 1 4 25.62 22.16 1.86 o -6 2 4 79.75 79.80 3.84 o -5 2 4 22.66 22.32 1.46 o -4 2 4 232.00 221.47 9.56 o -3 2 4 116.65 89.30 3.81 o -2 2 4 759.57 783.24 20.45 o -1 2 4 329.26 310.07 9.30 o 0 2 4 0.78 2.02 0.18 o 1 2 4 771.56 724.79 20.68 o 2 2 4 1079.56 1089.94 38.77 o 3 2 4 585.42 529.92 19.03 o 4 2 4 201.95 214.50 10.25 o 5 2 4 131.57 127.18 8.03 o 6 2 4 50.19 56.23 4.76 o -6 3 4 49.83 51.84 4.09 o -5 3 4 42.89 39.92 2.15 o -4 3 4 32.50 34.19 1.42 o -3 3 4 376.45 383.71 10.98 o -2 3 4 28.05 23.97 1.04 o -1 3 4 241.37 231.79 6.13 o 0 3 4 76.46 84.50 2.03 o 1 3 4 180.59 167.15 4.41 o 2 3 4 954.36 1020.37 30.62 o 3 3 4 83.00 77.58 2.50 o 4 3 4 197.61 178.40 5.50 o 5 3 4 76.44 76.26 3.63 o 6 3 4 10.35 7.50 1.53 o -6 4 4 30.72 32.67 2.10 o -5 4 4 21.54 21.47 1.50 o -4 4 4 396.24 377.43 30.35 o -3 4 4 413.12 393.24 13.36 o -2 4 4 67.57 97.46 3.20 o -1 4 4 722.87 737.19 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