#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226105.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_2226105_Fobs loop_ _publ_author_name 'Bunker, Kevin D.' 'Moore, Curtis' 'Palmer, Cynthia L.' 'Rheingold, Arnold L.' 'Yanovsky, Alex' _publ_section_title ; 2-Chloro-4-(1H-pyrazol-1-yl)-5-(trifluoromethyl)pyrimidine ; _journal_coeditor_code EZ2213 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1448 _journal_volume 66 _journal_year 2010 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.5776 _cell_length_b 7.7117 _cell_length_c 21.8335 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.8735 _[local]_cod_data_source_file ez2213Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pflj135_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.64 _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' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 0 431.26 453.51 20.59 o 6 0 0 143.63 189.75 23.15 o 1 1 0 704.55 679.45 13.09 o 2 1 0 95.46 99.91 5.05 o 3 1 0 444.54 474.09 22.70 o 5 1 0 2.03 -3.15 7.91 o 6 1 0 33.92 52.78 16.97 o 0 2 0 9003.42 8480.67 170.82 o 1 2 0 220.01 198.01 4.69 o 2 2 0 96.21 103.32 6.01 o 3 2 0 2644.89 2736.28 112.85 o 5 2 0 108.48 106.96 13.08 o 6 2 0 11.15 0.74 8.11 o 1 3 0 1366.30 1450.74 33.96 o 2 3 0 173.45 171.36 16.14 o 3 3 0 2.61 0.56 5.45 o 4 3 0 200.19 190.64 19.48 o 5 3 0 456.81 453.03 19.98 o 0 4 0 1328.16 1329.02 60.43 o 1 4 0 855.60 1003.82 33.98 o 2 4 0 203.63 201.16 14.19 o 3 4 0 2191.41 2022.05 55.25 o 4 4 0 2.24 2.03 5.99 o 5 4 0 12.47 10.88 5.26 o 1 5 0 3.74 2.71 4.97 o 2 5 0 66.21 64.90 5.80 o 3 5 0 0.24 2.39 4.38 o 4 5 0 111.24 101.05 9.84 o 5 5 0 30.15 25.08 6.01 o 0 6 0 408.80 400.31 20.25 o 1 6 0 120.62 108.59 7.95 o 2 6 0 97.00 90.37 6.22 o 3 6 0 210.32 242.51 9.32 o 4 6 0 20.37 27.82 5.02 o 1 7 0 20.66 26.75 4.77 o 2 7 0 0.96 0.65 4.51 o 3 7 0 0.80 1.60 4.27 o 0 8 0 74.98 80.30 8.03 o 1 8 0 55.23 52.09 4.66 o 2 8 0 10.21 7.87 4.47 o 1 0 1 1221.87 1167.86 25.65 o 2 0 1 506.97 506.06 15.73 o 3 0 1 500.95 565.91 26.38 o 5 0 1 73.01 81.01 9.59 o 6 0 1 38.28 67.50 10.46 o -6 1 1 73.07 115.59 32.05 o -5 1 1 74.80 63.14 9.68 o -3 1 1 1444.09 1476.37 61.21 o -2 1 1 345.40 375.81 12.27 o -1 1 1 1921.89 1855.70 37.51 o 0 1 1 2112.37 2046.91 35.76 o 1 1 1 1889.41 1775.64 33.27 o 2 1 1 297.24 328.73 11.52 o 3 1 1 1419.13 1479.60 63.10 o 5 1 1 93.88 96.05 11.01 o 6 1 1 84.25 128.78 14.60 o -6 2 1 2.25 -2.11 21.03 o -5 2 1 226.39 225.06 15.29 o -3 2 1 204.03 212.37 9.28 o -2 2 1 808.79 828.26 27.42 o -1 2 1 2815.62 2710.42 45.32 o 0 2 1 899.68 841.59 14.83 o 1 2 1 3013.65 2881.57 45.21 o 2 2 1 863.70 912.97 27.43 o 3 2 1 217.27 227.48 15.69 o 5 2 1 191.75 204.26 15.26 o 6 2 1 1.73 -3.05 11.91 o -6 3 1 125.14 137.78 15.69 o -5 3 1 10.09 0.34 5.28 o -4 3 1 569.99 542.49 20.82 o -3 3 1 235.21 234.60 17.36 o -2 3 1 905.78 922.96 23.46 o -1 3 1 351.54 367.82 11.27 o 0 3 1 2307.00 2436.63 64.60 o 1 3 1 356.45 374.26 10.89 o 2 3 1 979.34 996.24 31.43 o 3 3 1 252.76 268.43 19.81 o 4 3 1 578.06 549.88 30.38 o 5 3 1 12.39 12.48 19.92 o -5 4 1 134.71 125.78 8.61 o -4 4 1 88.01 90.41 8.06 o -3 4 1 123.07 100.60 9.87 o -2 4 1 1172.83 1144.39 51.75 o -1 4 1 10.86 8.90 4.05 o 0 4 1 149.26 155.90 9.79 o 1 4 1 5.67 2.13 2.63 o 2 4 1 1032.27 1081.50 37.68 o 3 4 1 115.53 120.59 10.40 o 4 4 1 61.77 64.34 10.68 o 5 4 1 126.68 130.70 8.87 o -5 5 1 81.45 73.48 11.41 o -4 5 1 10.04 6.57 5.90 o -3 5 1 109.11 109.69 7.74 o -2 5 1 267.74 249.89 9.19 o -1 5 1 205.21 190.80 12.39 o 0 5 1 2.38 2.24 4.79 o 1 5 1 180.31 158.25 15.58 o 2 5 1 261.28 231.70 11.28 o 3 5 1 123.65 132.81 8.32 o 4 5 1 9.93 4.79 5.96 o 5 5 1 85.51 74.94 12.07 o -4 6 1 28.31 25.61 6.05 o -3 6 1 60.76 65.48 5.73 o -2 6 1 411.72 415.83 13.12 o -1 6 1 293.99 286.88 10.91 o 0 6 1 243.47 232.48 16.14 o 1 6 1 282.61 266.62 8.05 o 2 6 1 351.23 384.66 9.92 o 3 6 1 66.78 58.06 5.51 o 4 6 1 41.81 45.87 5.50 o -3 7 1 44.89 45.26 5.28 o -2 7 1 7.25 5.62 3.67 o -1 7 1 381.13 404.10 11.08 o 0 7 1 847.06 870.91 17.92 o 1 7 1 377.41 388.25 9.71 o 2 7 1 11.01 17.05 5.00 o 3 7 1 40.41 41.25 5.34 o -2 8 1 66.53 70.92 5.97 o -1 8 1 16.15 19.44 5.79 o 0 8 1 97.99 98.90 6.06 o 1 8 1 17.44 15.71 3.90 o 2 8 1 62.94 75.22 6.37 o 0 0 2 136.87 149.22 5.45 o 1 0 2 65.00 64.61 3.26 o 2 0 2 4512.53 4555.32 181.63 o 3 0 2 873.79 1001.83 44.63 o 5 0 2 21.41 33.11 8.76 o 6 0 2 33.76 55.07 11.52 o -6 1 2 21.16 37.00 15.58 o -5 1 2 76.49 71.77 9.79 o -3 1 2 867.84 1015.85 43.63 o -2 1 2 370.73 416.15 13.18 o -1 1 2 3870.11 3932.96 70.73 o 0 1 2 25.74 28.92 1.19 o 1 1 2 4031.18 3865.21 100.17 o 2 1 2 293.75 327.30 19.81 o 3 1 2 831.75 940.07 44.63 o 5 1 2 81.70 71.63 9.78 o 6 1 2 22.07 45.74 12.91 o -6 2 2 15.76 14.35 7.91 o -5 2 2 372.94 378.03 18.92 o -3 2 2 482.18 475.21 22.93 o -2 2 2 239.27 247.04 10.35 o -1 2 2 3478.44 3381.03 53.38 o 0 2 2 469.80 436.43 7.71 o 1 2 2 3388.85 3247.53 66.63 o 2 2 2 235.97 248.84 16.58 o 3 2 2 361.84 379.05 24.26 o 5 2 2 375.69 401.77 18.88 o 6 2 2 17.94 15.90 9.35 o -5 3 2 128.81 114.48 13.40 o -4 3 2 904.27 848.35 21.94 o -3 3 2 138.35 124.18 8.13 o -2 3 2 1570.48 1634.74 38.22 o -1 3 2 1029.12 1055.25 25.33 o 0 3 2 240.44 211.64 7.50 o 1 3 2 948.18 966.48 28.45 o 2 3 2 1497.66 1622.69 49.56 o 3 3 2 146.94 146.01 15.36 o 4 3 2 885.03 848.86 42.62 o 5 3 2 133.90 137.22 13.97 o -5 4 2 130.62 142.84 8.70 o -4 4 2 116.76 113.52 8.15 o -3 4 2 17.59 15.91 5.61 o -2 4 2 750.18 682.65 35.72 o -1 4 2 778.31 761.26 27.42 o 0 4 2 276.95 261.20 12.70 o 1 4 2 751.95 773.84 23.92 o 2 4 2 719.28 698.84 25.80 o 3 4 2 7.40 9.62 5.93 o 4 4 2 110.02 102.23 10.35 o 5 4 2 139.72 152.69 18.25 o -5 5 2 3.36 -1.88 4.01 o -4 5 2 274.17 273.50 13.87 o -3 5 2 223.24 225.78 15.69 o -2 5 2 147.51 143.97 8.10 o -1 5 2 933.16 855.82 44.29 o 0 5 2 33.92 38.83 7.16 o 1 5 2 836.34 741.97 40.95 o 2 5 2 154.51 145.29 15.64 o 3 5 2 232.83 236.60 9.02 o 4 5 2 284.21 304.28 13.75 o 5 5 2 6.88 2.38 8.40 o -4 6 2 57.06 65.99 7.46 o -3 6 2 162.17 169.01 10.86 o -2 6 2 357.75 371.97 12.69 o -1 6 2 51.44 52.87 5.01 o 0 6 2 6.82 1.34 7.46 o 1 6 2 57.05 48.12 4.37 o 2 6 2 372.86 385.79 11.46 o 3 6 2 146.86 163.79 8.00 o 4 6 2 54.47 65.88 6.08 o -3 7 2 81.12 93.10 8.02 o -2 7 2 410.22 416.39 9.88 o -1 7 2 695.87 721.22 15.56 o 0 7 2 30.72 25.32 4.28 o 1 7 2 680.18 687.03 12.45 o 2 7 2 462.34 475.42 13.72 o 3 7 2 81.42 90.61 6.08 o -2 8 2 41.87 45.74 5.11 o -1 8 2 57.26 64.95 4.97 o 0 8 2 29.27 31.87 4.44 o 1 8 2 68.26 66.40 6.09 o 2 8 2 34.48 37.26 5.10 o 1 0 3 2905.89 2886.92 109.62 o 2 0 3 5430.22 5587.86 222.58 o 3 0 3 106.77 138.78 11.57 o 5 0 3 21.05 27.28 8.56 o 6 0 3 59.44 73.09 9.99 o -6 1 3 80.12 100.44 31.66 o -5 1 3 32.26 24.46 8.46 o -3 1 3 473.03 511.71 26.60 o -2 1 3 185.78 205.77 13.69 o -1 1 3 6522.51 6590.23 116.85 o 0 1 3 2634.58 2572.48 39.88 o 1 1 3 6647.15 6351.71 173.67 o 2 1 3 236.16 263.09 15.36 o 3 1 3 523.48 532.41 27.93 o 5 1 3 17.81 17.48 8.38 o 6 1 3 66.50 131.33 13.91 o -6 2 3 17.36 12.45 8.55 o -5 2 3 481.28 485.21 15.57 o -4 2 3 13.07 -1.71 10.24 o -3 2 3 15.82 13.80 5.34 o -2 2 3 218.42 224.90 7.46 o -1 2 3 197.02 192.92 4.91 o 0 2 3 834.09 785.92 14.05 o 1 2 3 233.60 231.37 10.68 o 2 2 3 206.92 219.69 15.91 o 3 2 3 23.77 25.15 7.57 o 4 2 3 18.48 11.02 6.45 o 5 2 3 461.01 461.81 20.54 o 6 2 3 16.17 31.87 8.30 o -5 3 3 113.45 103.99 8.25 o -4 3 3 223.20 218.59 10.13 o -3 3 3 171.32 154.25 13.02 o -2 3 3 614.79 691.73 19.00 o -1 3 3 586.15 605.15 21.72 o 0 3 3 390.93 364.18 10.92 o 1 3 3 605.78 635.68 18.16 o 2 3 3 733.17 782.81 38.62 o 3 3 3 143.81 141.34 16.47 o 4 3 3 229.06 252.88 19.89 o 5 3 3 114.79 98.45 11.09 o -5 4 3 371.04 362.62 12.64 o -4 4 3 491.70 508.61 15.41 o -3 4 3 162.92 144.37 9.07 o -2 4 3 522.06 465.75 27.71 o -1 4 3 418.81 456.65 18.45 o 0 4 3 1881.11 1876.74 57.80 o 1 4 3 406.06 407.88 23.93 o 2 4 3 515.30 495.91 32.05 o 3 4 3 155.06 163.42 11.93 o 4 4 3 431.27 428.67 17.99 o 5 4 3 365.40 353.68 24.15 o -5 5 3 73.05 67.44 6.14 o -4 5 3 3.09 3.38 4.51 o -3 5 3 275.33 284.90 8.36 o -2 5 3 232.31 216.57 11.62 o -1 5 3 94.34 98.28 9.60 o 0 5 3 678.52 678.70 26.75 o 1 5 3 73.29 61.10 10.68 o 2 5 3 238.69 235.95 14.33 o 3 5 3 318.31 317.31 10.08 o 4 5 3 3.38 5.73 4.24 o 5 5 3 68.52 77.99 7.07 o -4 6 3 141.21 149.57 11.57 o -3 6 3 95.51 99.15 9.11 o -2 6 3 333.43 340.56 9.13 o -1 6 3 1012.03 944.60 18.44 o 0 6 3 32.57 36.12 5.13 o 1 6 3 958.16 896.95 18.24 o 2 6 3 344.55 368.27 11.00 o 3 6 3 106.40 103.58 6.90 o 4 6 3 121.60 128.75 7.53 o -3 7 3 4.62 4.49 4.86 o -2 7 3 374.04 400.56 10.81 o -1 7 3 326.07 342.25 11.93 o 0 7 3 623.77 606.94 13.51 o 1 7 3 323.03 324.92 8.06 o 2 7 3 369.32 412.46 12.96 o 3 7 3 5.62 12.24 3.98 o -2 8 3 117.93 128.89 6.84 o -1 8 3 137.99 158.22 6.70 o 0 8 3 0.01 -3.26 3.76 o 1 8 3 123.70 128.21 7.83 o 2 8 3 102.12 89.82 6.29 o 0 0 4 2143.98 2239.11 44.34 o 1 0 4 5395.89 5172.99 144.95 o 2 0 4 26.92 31.83 5.56 o 3 0 4 948.93 1056.03 49.08 o 5 0 4 41.15 40.75 8.57 o 6 0 4 292.59 340.66 23.15 o -6 1 4 48.75 41.99 11.44 o -5 1 4 87.29 74.25 9.55 o -3 1 4 9.55 18.14 6.01 o -2 1 4 879.66 842.49 27.42 o -1 1 4 5483.51 5445.54 97.96 o 0 1 4 1442.93 1543.85 24.39 o 1 1 4 5533.18 5328.87 138.72 o 2 1 4 833.98 805.74 39.06 o 3 1 4 12.16 12.58 5.79 o 4 1 4 322.08 315.51 16.36 o 5 1 4 86.06 79.84 10.03 o 6 1 4 42.54 64.22 9.24 o -6 2 4 29.08 24.94 5.93 o -5 2 4 91.70 103.81 8.23 o -4 2 4 33.60 28.12 14.25 o -3 2 4 533.70 491.01 28.27 o -2 2 4 479.05 489.04 11.85 o -1 2 4 994.29 1026.77 20.40 o 0 2 4 557.72 569.69 10.74 o 1 2 4 954.09 1001.90 31.00 o 2 2 4 459.06 467.86 26.93 o 3 2 4 627.67 598.07 32.05 o 4 2 4 36.26 51.68 28.05 o 5 2 4 109.68 128.76 13.18 o 6 2 4 25.20 29.71 8.06 o -5 3 4 89.43 87.97 9.19 o -4 3 4 567.42 552.20 16.74 o -3 3 4 117.09 114.63 12.35 o -2 3 4 2593.06 2732.91 80.82 o -1 3 4 2541.83 2574.30 75.31 o 0 3 4 2448.17 2384.39 53.66 o 1 3 4 2560.10 2487.66 103.28 o 2 3 4 2626.06 2717.03 117.41 o 3 3 4 107.41 107.95 15.69 o 4 3 4 656.47 610.34 19.70 o 5 3 4 87.67 79.79 13.13 o -5 4 4 43.04 43.20 8.78 o -4 4 4 30.53 25.68 5.11 o -3 4 4 191.70 176.62 12.35 o -2 4 4 535.03 537.31 30.60 o -1 4 4 413.53 430.97 18.37 o 0 4 4 716.53 615.03 22.93 o 1 4 4 447.53 446.16 23.93 o 2 4 4 444.74 510.60 33.50 o 3 4 4 160.66 153.13 14.80 o 4 4 4 29.75 28.66 6.17 o 5 4 4 40.24 46.52 12.58 o -5 5 4 27.55 24.17 4.50 o -4 5 4 61.80 53.58 5.80 o -3 5 4 379.97 372.17 13.93 o -2 5 4 4.79 5.31 4.86 o -1 5 4 1955.71 1740.80 83.80 o 0 5 4 43.35 35.00 6.79 o 1 5 4 2055.75 1875.57 80.80 o 2 5 4 6.54 1.79 6.65 o 3 5 4 362.84 350.56 10.81 o 4 5 4 56.53 53.18 5.34 o 5 5 4 34.12 31.02 4.29 o -4 6 4 48.04 50.97 7.90 o -3 6 4 358.49 363.47 20.14 o -2 6 4 12.90 6.28 4.04 o -1 6 4 104.97 100.50 6.32 o 0 6 4 691.68 616.14 13.88 o 1 6 4 86.26 83.29 5.39 o 2 6 4 22.08 27.37 4.55 o 3 6 4 368.84 374.77 11.23 o 4 6 4 49.09 54.75 5.48 o -3 7 4 42.06 41.84 6.89 o -2 7 4 290.89 333.80 11.79 o -1 7 4 180.56 180.48 9.23 o 0 7 4 0.28 2.03 4.67 o 1 7 4 186.76 176.83 7.34 o 2 7 4 308.35 344.98 10.56 o 3 7 4 42.73 41.98 4.62 o -2 8 4 47.44 49.94 4.99 o -1 8 4 55.01 55.42 4.98 o 0 8 4 37.19 34.26 4.31 o 1 8 4 65.95 58.83 5.34 o 2 8 4 57.82 56.30 5.75 o 1 0 5 252.76 241.56 7.19 o 2 0 5 1208.60 1202.97 38.01 o 3 0 5 311.49 345.33 21.92 o 4 0 5 139.80 115.92 8.52 o 5 0 5 0.95 -2.01 5.53 o 6 0 5 26.90 26.59 5.72 o -6 1 5 54.17 50.37 9.27 o -5 1 5 354.35 338.75 12.73 o -4 1 5 33.16 26.85 5.21 o -3 1 5 22.35 41.07 8.35 o -2 1 5 213.87 192.85 9.86 o -1 1 5 9792.64 9897.02 157.77 o 0 1 5 742.74 760.18 12.65 o 1 1 5 9928.30 10443.00 394.52 o 2 1 5 222.58 196.76 14.36 o 3 1 5 48.19 60.88 9.57 o 4 1 5 31.45 27.32 5.80 o 5 1 5 358.39 341.47 19.14 o 6 1 5 43.35 40.22 7.32 o -6 2 5 39.91 41.67 5.49 o -5 2 5 247.12 239.99 13.11 o -4 2 5 58.04 45.60 8.40 o -3 2 5 8.11 11.69 6.45 o -2 2 5 677.27 748.70 20.11 o -1 2 5 1682.51 1734.45 39.89 o 0 2 5 173.93 179.23 4.43 o 1 2 5 1879.16 1898.83 76.46 o 2 2 5 631.63 740.19 38.40 o 3 2 5 4.18 9.57 7.46 o 4 2 5 49.22 36.10 6.71 o 5 2 5 253.90 245.46 12.20 o 6 2 5 38.42 40.60 8.79 o -5 3 5 202.51 236.56 15.91 o -4 3 5 93.59 100.86 9.75 o -3 3 5 532.61 494.79 29.38 o -2 3 5 1021.05 1026.21 28.06 o -1 3 5 570.26 613.69 21.72 o 0 3 5 756.15 764.35 23.17 o 1 3 5 540.15 556.89 27.04 o 2 3 5 1011.32 1038.22 51.75 o 3 3 5 526.49 540.31 34.28 o 4 3 5 90.81 97.65 14.99 o 5 3 5 185.00 187.49 12.86 o -5 4 5 100.19 89.32 8.83 o -4 4 5 393.35 417.70 13.86 o -3 4 5 139.82 138.45 8.89 o -2 4 5 372.20 350.82 17.65 o -1 4 5 521.89 530.43 21.84 o 0 4 5 11.00 7.93 3.74 o 1 4 5 559.80 587.28 28.49 o 2 4 5 433.06 446.27 29.71 o 3 4 5 133.36 141.77 7.95 o 4 4 5 370.47 370.69 13.71 o 5 4 5 110.02 118.36 22.54 o -5 5 5 51.55 43.13 5.58 o -4 5 5 196.80 197.01 10.77 o -3 5 5 23.54 21.94 4.53 o -2 5 5 262.94 244.53 9.74 o -1 5 5 205.97 199.64 13.57 o 0 5 5 213.88 195.76 17.25 o 1 5 5 220.82 192.42 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