#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181305 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238380.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_2238380_Fobs loop_ _publ_author_name 'Tureski, Robert E.' 'Tanski, Joseph M.' _publ_section_title ; 2-Bromo-5-fluorobenzaldehyde ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1246 _journal_volume 69 _journal_year 2013 _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 106.330 _cell_angle_gamma 90.000 _cell_length_a 15.3593 _cell_length_b 3.8699 _cell_length_c 23.4189 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.6998 _cod_data_source_file jj2171Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RT1447C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.60 _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 2 0 0 10406.22 10618.10 235.45 o 3 0 0 6156.45 6154.10 189.38 o 4 0 0 470.06 457.46 15.65 o 5 0 0 9327.34 9703.98 188.43 o 6 0 0 34538.92 35897.18 690.44 o 7 0 0 3251.74 3403.05 68.52 o 8 0 0 292.18 180.80 16.92 o 9 0 0 58.77 55.77 5.66 o 10 0 0 3200.94 3287.96 77.82 o 11 0 0 7376.74 7403.26 168.02 o 12 0 0 1.10 0.00 10.02 o 13 0 0 13841.54 13919.10 311.31 o 14 0 0 55.87 36.72 12.04 o 15 0 0 5869.58 5752.74 134.07 o 16 0 0 1896.12 2056.35 55.00 o 17 0 0 1.99 8.35 15.86 o 18 0 0 2951.41 2907.14 110.29 o 19 0 0 287.22 242.60 27.17 o 20 0 0 918.55 995.31 46.32 o 21 0 0 231.28 350.40 46.64 o 1 1 0 48.31 41.44 3.86 o 2 1 0 21696.08 22826.35 329.98 o 3 1 0 978.65 989.87 14.82 o 4 1 0 48517.62 48458.55 660.63 o 5 1 0 237.57 252.82 5.85 o 6 1 0 20585.86 21270.96 290.29 o 7 1 0 8324.89 8364.09 123.14 o 8 1 0 5.80 5.33 5.60 o 9 1 0 18601.36 18261.73 266.55 o 10 1 0 188.19 153.51 8.00 o 11 1 0 5892.70 5580.13 161.85 o 12 1 0 279.10 284.91 13.99 o 13 1 0 7.25 23.92 9.68 o 14 1 0 325.98 387.84 16.46 o 15 1 0 3697.88 3404.21 65.68 o 16 1 0 119.43 142.90 14.01 o 17 1 0 3158.45 3163.07 62.40 o 18 1 0 327.50 327.54 16.63 o 19 1 0 1060.85 1062.84 32.80 o 20 1 0 725.19 715.05 25.73 o 0 2 0 38449.41 37626.51 649.07 o 1 2 0 60.96 54.76 3.42 o 2 2 0 16075.71 16426.12 224.39 o 3 2 0 3135.62 3219.68 48.85 o 4 2 0 33.55 33.69 3.23 o 5 2 0 7744.10 7785.54 107.73 o 6 2 0 2611.78 2430.94 35.50 o 7 2 0 1995.44 1953.54 31.86 o 8 2 0 3252.13 3270.05 51.12 o 9 2 0 324.20 324.73 11.88 o 10 2 0 1079.41 1074.39 23.23 o 11 2 0 5705.47 5724.78 94.79 o 12 2 0 32.75 42.81 9.35 o 13 2 0 7998.69 7542.04 124.27 o 14 2 0 143.49 149.79 14.39 o 15 2 0 2603.24 2465.68 48.01 o 16 2 0 1536.59 1441.98 63.41 o 17 2 0 122.63 155.84 23.15 o 18 2 0 1245.68 1259.50 34.26 o 19 2 0 205.47 243.71 20.25 o 1 3 0 980.23 1051.68 17.76 o 2 3 0 6670.60 6750.22 94.26 o 3 3 0 131.11 134.21 6.95 o 4 3 0 8795.51 8869.92 132.32 o 5 3 0 357.40 365.60 11.15 o 6 3 0 6294.44 6430.66 97.41 o 7 3 0 6177.21 6144.33 93.49 o 8 3 0 126.63 133.03 9.08 o 9 3 0 7028.19 6862.37 112.27 o 10 3 0 5.60 5.90 8.90 o 11 3 0 2228.34 2204.21 41.53 o 12 3 0 12.23 2.34 10.41 o 13 3 0 45.20 44.74 12.10 o 14 3 0 1103.93 1123.36 30.53 o 15 3 0 1341.32 1263.69 47.33 o 16 3 0 8.30 -8.42 17.80 o 17 3 0 1484.14 1361.88 50.93 o 0 4 0 1911.60 1939.07 96.42 o 1 4 0 133.07 140.63 15.46 o 2 4 0 3784.98 3776.18 83.56 o 3 4 0 1018.92 1029.14 26.61 o 4 4 0 102.42 91.40 11.77 o 5 4 0 1480.18 1604.42 46.50 o 6 4 0 185.94 174.97 18.38 o 7 4 0 3069.03 3040.22 67.88 o 8 4 0 1799.88 1751.03 44.40 o 9 4 0 287.83 254.04 18.10 o 10 4 0 39.78 53.93 15.76 o 11 4 0 2174.67 2127.64 53.03 o 12 4 0 52.61 66.70 17.85 o 13 4 0 3680.37 3603.65 82.37 o 14 4 0 161.66 194.73 21.39 o 1 5 0 0.60 4.29 16.74 o 2 5 0 681.76 722.92 33.09 o 3 5 0 6.06 -5.38 15.85 o 4 5 0 1088.24 1130.73 40.93 o 5 5 0 173.11 202.17 22.03 o 6 5 0 167.49 176.57 21.86 o 7 5 0 902.58 982.13 33.77 o 8 5 0 254.88 290.47 24.97 o 9 5 0 1452.55 1440.68 84.45 o -20 1 1 7.62 22.05 13.02 o -19 1 1 9.80 11.37 13.49 o -18 1 1 167.63 174.95 21.33 o -17 1 1 12.97 9.56 11.82 o -16 1 1 3.30 23.67 14.14 o -15 1 1 51.19 39.92 11.63 o -14 1 1 119.77 128.39 12.32 o -13 1 1 588.07 532.42 16.32 o -12 1 1 45.51 29.90 6.66 o -11 1 1 20.50 29.45 6.06 o -10 1 1 599.28 577.23 13.82 o -9 1 1 1690.38 1798.28 29.83 o -8 1 1 1045.65 1021.69 18.32 o -7 1 1 607.08 755.45 14.09 o -6 1 1 160.61 136.44 5.30 o -5 1 1 38.04 36.27 4.23 o -4 1 1 2.45 -1.58 1.98 o -3 1 1 1356.52 1484.14 21.40 o -2 1 1 575.75 571.92 9.07 o -1 1 1 16369.26 17456.26 253.23 o 0 1 1 20.55 28.42 1.84 o 1 1 1 982.49 1051.60 17.18 o 2 1 1 487.36 544.61 8.36 o 3 1 1 59.71 28.28 3.49 o 4 1 1 1217.51 1164.55 17.66 o 5 1 1 11.53 22.17 2.67 o 6 1 1 79.04 73.90 4.29 o 7 1 1 271.35 323.73 8.84 o 8 1 1 1.67 5.45 4.42 o 9 1 1 23.14 15.37 4.94 o 10 1 1 2.29 10.98 6.01 o 11 1 1 4.69 2.96 6.02 o 12 1 1 67.19 75.29 8.57 o 13 1 1 135.89 121.38 11.73 o 14 1 1 29.25 15.91 11.01 o 15 1 1 19.15 37.74 11.36 o 16 1 1 211.72 210.50 14.65 o 17 1 1 144.61 156.02 13.19 o 18 1 1 27.95 55.11 14.30 o 19 1 1 48.98 75.25 16.80 o 20 1 1 2.03 28.16 15.59 o -19 2 1 94.63 125.64 18.12 o -18 2 1 32.00 41.40 16.91 o -17 2 1 373.34 357.36 18.33 o -16 2 1 133.72 131.43 15.63 o -15 2 1 163.59 118.92 14.29 o -14 2 1 1906.56 1727.66 66.84 o -13 2 1 252.44 248.49 14.66 o -12 2 1 345.78 364.43 15.16 o -11 2 1 939.72 847.86 20.31 o -10 2 1 198.54 202.43 10.61 o -9 2 1 444.76 450.99 13.35 o -8 2 1 52.84 61.30 6.50 o -7 2 1 116.33 132.03 5.66 o -6 2 1 1448.63 1464.24 22.71 o -5 2 1 1847.08 1816.09 27.12 o -4 2 1 1435.50 1498.20 21.27 o -3 2 1 28.38 32.55 4.05 o -2 2 1 12.58 21.37 2.96 o -1 2 1 843.90 840.05 13.65 o 0 2 1 1271.95 1238.83 18.90 o 1 2 1 4444.41 4559.60 63.80 o 2 2 1 371.25 374.19 7.86 o 3 2 1 0.73 -2.07 2.72 o 4 2 1 429.49 457.98 9.22 o 5 2 1 122.49 130.48 7.02 o 6 2 1 120.68 130.61 6.16 o 7 2 1 1751.34 1652.14 27.63 o 8 2 1 227.97 240.64 10.22 o 9 2 1 257.26 232.89 11.03 o 10 2 1 2.04 6.62 7.43 o 11 2 1 0.81 4.06 8.09 o 12 2 1 377.99 340.62 13.76 o 13 2 1 571.49 540.53 16.61 o 14 2 1 67.82 70.09 13.31 o 15 2 1 178.72 193.27 26.51 o 16 2 1 65.42 83.74 24.38 o 17 2 1 20.97 0.27 14.62 o 18 2 1 161.72 176.59 18.16 o 19 2 1 128.75 162.04 20.11 o -17 3 1 16.24 3.38 37.11 o -16 3 1 74.17 51.70 31.47 o -15 3 1 129.28 144.40 18.83 o -14 3 1 1064.00 1059.40 27.34 o -13 3 1 1113.10 1147.87 27.77 o -12 3 1 194.41 208.89 13.48 o -11 3 1 112.07 118.58 11.05 o -10 3 1 1698.29 1664.32 32.80 o -9 3 1 1132.15 1105.33 23.94 o -8 3 1 4626.46 4551.74 76.01 o -7 3 1 338.01 346.62 14.48 o -6 3 1 131.22 151.15 8.44 o -5 3 1 281.46 261.39 10.03 o -4 3 1 180.23 188.34 8.54 o -3 3 1 1168.15 1178.22 19.75 o -2 3 1 1344.10 1367.45 22.06 o -1 3 1 130.39 167.68 7.63 o 0 3 1 697.28 707.33 18.80 o 1 3 1 62.78 73.88 5.49 o 2 3 1 168.50 169.14 8.12 o 3 3 1 2275.87 2253.34 36.69 o 4 3 1 994.25 1014.16 19.59 o 5 3 1 1205.32 1223.55 22.46 o 6 3 1 558.67 548.10 13.54 o 7 3 1 88.63 90.43 7.84 o 8 3 1 12.34 6.61 10.00 o 9 3 1 543.61 511.70 15.95 o 10 3 1 440.78 417.48 21.89 o 11 3 1 232.85 255.44 15.27 o 12 3 1 6.17 9.57 12.07 o 13 3 1 34.33 42.07 17.35 o 14 3 1 202.10 227.63 20.23 o 15 3 1 4.26 -7.44 18.37 o 16 3 1 1163.95 1108.56 74.59 o 17 3 1 7.58 2.74 19.15 o -14 4 1 319.81 339.83 23.89 o -13 4 1 9.18 15.47 17.19 o -12 4 1 882.48 879.79 46.03 o -11 4 1 390.78 362.52 24.56 o -10 4 1 183.35 202.07 17.82 o -9 4 1 29.60 22.30 14.92 o -8 4 1 304.67 316.59 25.90 o -7 4 1 121.96 145.59 19.28 o -6 4 1 1500.62 1498.93 34.79 o -5 4 1 235.33 234.23 14.21 o -4 4 1 1110.99 1133.25 25.81 o -3 4 1 6.17 17.14 12.28 o -2 4 1 56.33 54.95 13.24 o -1 4 1 1564.01 1574.48 40.48 o 0 4 1 165.16 199.36 21.83 o 1 4 1 1013.42 985.06 36.02 o 2 4 1 291.51 297.18 15.05 o 3 4 1 35.49 36.71 9.28 o 4 4 1 88.20 94.44 11.80 o 5 4 1 1791.96 1840.76 40.28 o 6 4 1 4.06 7.63 10.83 o 7 4 1 364.02 371.90 17.01 o 8 4 1 207.09 208.94 16.17 o 9 4 1 175.17 213.04 14.82 o 10 4 1 70.10 81.74 13.92 o 11 4 1 17.98 33.49 14.32 o 12 4 1 596.68 600.84 28.57 o 13 4 1 11.08 -14.86 14.86 o 14 4 1 231.96 257.80 22.49 o -9 5 1 102.14 195.37 37.81 o -8 5 1 320.70 426.82 32.27 o -7 5 1 140.57 126.71 21.30 o -6 5 1 48.65 37.92 19.63 o -5 5 1 88.01 74.32 20.16 o -4 5 1 159.76 181.37 22.52 o -3 5 1 521.07 522.74 26.36 o -2 5 1 725.04 811.30 31.29 o -1 5 1 229.25 257.85 24.40 o 0 5 1 250.52 300.73 21.63 o 1 5 1 378.94 379.04 23.63 o 2 5 1 1.55 -12.61 23.29 o 3 5 1 1305.69 1365.80 49.34 o 4 5 1 265.60 296.19 33.11 o 5 5 1 1031.82 1060.67 39.70 o 6 5 1 50.02 54.27 19.73 o 7 5 1 33.18 1.30 19.64 o 8 5 1 74.22 86.91 19.65 o -21 0 2 1675.84 1680.35 63.72 o -20 0 2 1970.77 1898.22 98.31 o -19 0 2 88.40 133.13 24.40 o -18 0 2 2407.92 2310.09 61.79 o -17 0 2 657.18 671.07 27.51 o -16 0 2 2951.65 2516.45 64.93 o -15 0 2 37.71 60.83 12.58 o -14 0 2 3400.36 3431.07 83.16 o -13 0 2 180.65 160.87 13.53 o -12 0 2 10817.53 11115.59 249.73 o -11 0 2 379.42 421.11 18.89 o -10 0 2 20235.83 20689.44 400.93 o -9 0 2 2871.15 2968.91 60.95 o -8 0 2 13695.04 15362.67 347.13 o -7 0 2 9482.33 9636.98 187.98 o -6 0 2 249.47 308.35 9.80 o -5 0 2 23196.18 23701.46 456.10 o -4 0 2 8468.35 8647.10 201.79 o -3 0 2 1122.19 1091.23 23.77 o -2 0 2 3281.82 3445.77 69.09 o -1 0 2 5912.04 6514.08 178.32 o 0 0 2 1181.97 1251.42 34.30 o 1 0 2 14727.93 15167.76 292.99 o 2 0 2 9521.07 9584.03 226.78 o 3 0 2 10336.43 10234.69 485.75 o 4 0 2 26198.07 26537.69 634.47 o 5 0 2 6725.17 6714.55 130.82 o 6 0 2 34249.32 33739.38 650.15 o 7 0 2 24.77 56.90 5.36 o 8 0 2 36625.32 38288.17 738.46 o 9 0 2 761.26 855.09 21.21 o 10 0 2 9.89 10.70 10.25 o 11 0 2 542.85 566.90 21.65 o 12 0 2 3153.79 3368.66 81.20 o 13 0 2 2100.71 2003.47 52.57 o 14 0 2 5824.35 5823.97 135.50 o 15 0 2 710.36 663.82 40.21 o 16 0 2 2587.54 2568.17 81.26 o 17 0 2 2980.14 2963.82 93.57 o 18 0 2 306.68 340.96 29.77 o 19 0 2 4441.90 4515.61 136.75 o 20 0 2 3.03 34.21 25.39 o -21 1 2 573.20 593.42 35.82 o -20 1 2 91.50 80.38 15.21 o -19 1 2 1924.97 1975.87 44.15 o -18 1 2 1023.34 1086.80 32.68 o -17 1 2 874.42 872.92 27.53 o -16 1 2 5205.40 5066.84 93.96 o -15 1 2 237.14 238.64 14.56 o -14 1 2 11414.24 11037.71 176.32 o -13 1 2 39.23 47.12 8.45 o -12 1 2 2331.31 2300.60 50.19 o -11 1 2 4526.34 4251.30 65.87 o -10 1 2 1148.94 1227.44 22.27 o -9 1 2 3799.51 3597.02 55.35 o -8 1 2 13993.20 14472.82 211.20 o -7 1 2 56.83 45.37 3.27 o -6 1 2 9901.25 10394.79 142.80 o -5 1 2 8417.47 8633.04 118.74 o -4 1 2 1172.91 1250.12 19.75 o -3 1 2 11189.48 11171.30 153.23 o -2 1 2 101.33 81.64 3.59 o -1 1 2 30462.96 30466.71 414.87 o 0 1 2 1876.81 1871.36 26.39 o 1 1 2 6611.78 6882.34 100.14 o 2 1 2 53054.42 53983.49 786.81 o 3 1 2 2444.16 2417.58 36.56 o 4 1 2 12998.88 13059.39 191.35 o 5 1 2 10968.97 11126.85 152.57 o 6 1 2 106.24 126.09 5.18 o 7 1 2 422.49 402.69 15.92 o 8 1 2 18299.54 18893.55 275.38 o 9 1 2 234.35 246.54 9.22 o 10 1 2 12253.01 11885.28 196.68 o 11 1 2 521.34 530.84 15.69 o 12 1 2 6889.62 6797.17 162.06 o 13 1 2 1474.75 1439.54 45.47 o 14 1 2 994.94 1033.48 24.38 o 15 1 2 3144.19 3122.75 55.77 o 16 1 2 578.63 546.40 21.51 o 17 1 2 2843.84 2781.53 56.54 o 18 1 2 399.42 372.19 19.36 o 19 1 2 4.26 9.70 16.22 o 20 1 2 119.23 137.78 16.90 o -19 2 2 65.18 108.00 15.56 o -18 2 2 1784.33 1633.17 52.78 o -17 2 2 305.97 289.60 18.72 o -16 2 2 542.11 482.19 30.31 o -15 2 2 14.90 -1.11 12.40 o -14 2 2 1237.41 1231.45 30.85 o -13 2 2 15.46 -0.78 9.02 o -12 2 2 8634.44 8680.25 141.14 o -11 2 2 154.96 155.99 9.93 o -10 2 2 9787.52 9866.38 158.59 o -9 2 2 3012.90 2964.77 50.80 o -8 2 2 2620.09 2558.13 37.62 o -7 2 2 8255.61 7969.12 110.71 o -6 2 2 524.63 582.66 11.79 o -5 2 2 14366.08 14269.35 195.82 o -4 2 2 141.26 149.36 5.50 o -3 2 2 1287.91 1208.73 19.98 o -2 2 2 126.68 107.96 4.79 o -1 2 2 4913.16 4902.05 68.43 o 0 2 2 1860.34 1804.39 26.44 o 1 2 2 19268.32 19428.00 264.89 o 2 2 2 1138.74 1262.20 19.35 o 3 2 2 7126.31 6997.79 96.86 o 4 2 2 7882.86 8189.10 121.49 o 5 2 2 2929.40 3023.20 46.92 o 6 2 2 17785.58 18039.79 265.08 o 7 2 2 135.80 141.09 7.13 o 8 2 2 11501.71 11451.99 182.81 o 9 2 2 49.65 64.94 10.15 o 10 2 2 53.35 59.97 12.03 o 11 2 2 471.59 459.71 15.66 o 12 2 2 1834.37 1767.85 35.04 o 13 2 2 719.22 705.86 22.60 o 14 2 2 4318.12 3896.87 106.09 o 15 2 2 179.71 196.86 16.35 o 16 2 2 579.41 527.86 32.17 o 17 2 2 2354.06 2216.29 70.67 o 18 2 2 213.47 234.92 22.89 o 19 2 2 1900.71 2074.17 48.03 o -18 3 2 320.30 315.89 35.20 o -17 3 2 398.93 374.88 32.02 o -16 3 2 1341.64 1304.59 51.79 o -15 3 2 31.35 28.26 15.13 o -14 3 2 4442.47 4334.29 70.14 o -13 3 2 202.50 196.41 13.95 o -12 3 2 1664.35 1641.92 31.04 o -11 3 2 1134.97 1096.97 24.85 o -10 3 2 125.87 157.36 10.58 o -9 3 2 1862.94 1767.12 33.41 o -8 3 2 4182.12 4074.95 68.55 o -7 3 2 85.83 82.62 7.01 o -6 3 2 3328.17 3353.36 49.40 o -5 3 2 3995.18 4053.59 62.72 o -4 3 2 186.53 202.86 8.55 o -3 3 2 12484.78 12385.44 170.78 o -2 3 2 131.59 144.10 6.67 o -1 3 2 12372.29 12554.76 172.99 o 0 3 2 624.78 603.21 12.14 o 1 3 2 2579.29 2551.18 37.72 o 2 3 2 2931.68 2788.07 44.10 o 3 3 2 1036.34 1046.58 19.67 o 4 3 2 2896.70 2821.60 45.07 o 5 3 2 2685.64 2670.01 47.07 o 6 3 2 228.07 202.76 9.79 o 7 3 2 1114.59 1093.24 21.28 o 8 3 2 1625.45 1623.87 34.77 o 9 3 2 1.47 19.92 10.06 o 10 3 2 8585.16 8370.06 150.59 o 11 3 2 139.92 156.15 13.55 o 12 3 2 4222.55 4204.49 80.68 o 13 3 2 975.64 1011.93 33.51 o 14 3 2 380.36 408.94 24.23 o 15 3 2 1331.66 1329.50 40.09 o 16 3 2 249.27 247.42 23.58 o 17 3 2 555.87 581.13 30.89 o -14 4 2 54.24 57.75 18.99 o -13 4 2 0.61 -6.47 17.12 o -12 4 2 2299.80 2376.62 58.17 o -11 4 2 15.02 29.19 15.80 o -10 4 2 1791.47 1853.99 54.58 o -9 4 2 271.04 271.16 18.82 o -8 4 2 915.02 905.69 35.11 o -7 4 2 4078.65 4030.45 87.08 o -6 4 2 177.22 157.95 13.29 o -5 4 2 4680.32 4642.96 88.07 o -4 4 2 2.09 -4.14 10.55 o -3 4 2 384.67 384.94 16.54 o -2 4 2 36.09 25.15 12.76 o -1 4 2 1135.86 1194.29 44.21 o 0 4 2 252.66 219.78 16.03 o 1 4 2 5711.49 5734.50 106.75 o 2 4 2 250.27 247.52 14.70 o 3 4 2 3531.88 3517.37 63.88 o 4 4 2 1390.20 1414.82 29.53 o 5 4 2 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