#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013944.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_2013944_Fobs loop_ _publ_author_name 'Zarychta, Bartosz' 'Zaleski, Jacek' 'Sporzy\'nski, Andrzej' 'Dabrowski, Marek' 'Serwatowski, Janusz' _publ_section_title ; 3-Formylphenylboronic acid ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o344 _journal_page_last o345 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.054 _cell_angle_gamma 90.000 _cell_length_a 22.6347 _cell_length_b 3.7330 _cell_length_c 17.1264 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.7401 _[local]_cod_data_source_file dn1046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.58 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 13643.83 12910.35 27.02 o 6 0 0 1234.43 1352.29 8.05 o 8 0 0 31.99 26.99 3.48 o 10 0 0 1190.03 1247.63 15.83 o 12 0 0 1369.16 1347.75 10.92 o 14 0 0 3475.34 3525.65 30.31 o 16 0 0 152.49 166.93 8.44 o 18 0 0 1385.53 1309.49 15.16 o 20 0 0 19.55 19.57 6.26 o 22 0 0 1260.47 1261.86 17.11 o 24 0 0 37.03 29.32 9.01 o 26 0 0 21.23 28.64 11.37 o 28 0 0 169.44 240.14 32.13 o 1 1 0 1128.29 1083.04 10.47 o 3 1 0 44767.96 41697.87 828.42 o 5 1 0 30.92 31.98 2.86 o 7 1 0 214.68 243.12 4.31 o 9 1 0 326.34 349.27 5.32 o 11 1 0 1278.50 1291.01 8.64 o 13 1 0 1845.82 1964.24 11.11 o 15 1 0 800.39 736.42 9.33 o 17 1 0 587.16 596.40 11.51 o 19 1 0 338.83 318.71 10.67 o 21 1 0 11.59 14.75 5.79 o 23 1 0 119.79 152.08 17.65 o 25 1 0 42.51 54.74 15.81 o 27 1 0 204.15 230.14 18.45 o 29 1 0 44.80 64.11 25.47 o 0 2 0 1012.64 1005.94 15.76 o 2 2 0 103.70 129.19 7.51 o 4 2 0 61.20 51.10 5.13 o 6 2 0 360.55 380.47 17.86 o 8 2 0 320.77 329.83 6.34 o 10 2 0 305.73 306.38 18.28 o 12 2 0 160.40 188.83 12.18 o 14 2 0 349.36 343.97 19.08 o 16 2 0 0.85 3.25 7.38 o 18 2 0 280.52 264.24 18.25 o 20 2 0 35.61 36.88 12.71 o 22 2 0 379.87 425.90 19.98 o 24 2 0 83.68 70.29 17.64 o 26 2 0 222.45 253.13 22.74 o 1 3 0 85.05 80.67 9.19 o 3 3 0 314.33 306.23 13.18 o 5 3 0 7.48 5.47 5.19 o 7 3 0 93.31 101.83 10.08 o 9 3 0 382.88 385.49 15.27 o 11 3 0 245.41 263.97 17.01 o 13 3 0 778.86 778.89 18.61 o 15 3 0 972.59 983.70 26.50 o 17 3 0 1.56 6.94 10.25 o 19 3 0 226.06 226.48 19.80 o 21 3 0 0.47 7.15 9.84 o 23 3 0 70.92 71.79 18.69 o 0 4 0 1079.95 1104.66 28.05 o 2 4 0 90.84 91.82 10.61 o 4 4 0 0.74 7.27 6.60 o 6 4 0 161.80 170.59 11.97 o 8 4 0 42.20 51.12 11.38 o 10 4 0 808.89 866.40 23.26 o 12 4 0 5.48 11.58 10.39 o 14 4 0 19.58 10.49 10.03 o 16 4 0 113.78 125.75 22.68 o 1 5 0 0.01 4.71 8.47 o 3 5 0 69.40 54.46 15.30 o -29 1 1 81.70 78.18 26.01 o -27 1 1 83.27 86.13 12.90 o -25 1 1 704.25 780.18 21.79 o -23 1 1 53.44 44.91 9.17 o -21 1 1 767.64 778.92 14.83 o -19 1 1 1498.38 1505.37 15.58 o -17 1 1 830.97 831.85 12.43 o -15 1 1 29.91 27.49 3.57 o -13 1 1 8.16 9.87 2.63 o -11 1 1 56.91 51.24 3.94 o -9 1 1 518.98 552.99 5.47 o -7 1 1 11.09 11.76 3.41 o -5 1 1 2730.55 2818.16 15.51 o -3 1 1 34384.50 32693.08 172.74 o -1 1 1 8021.56 7639.23 50.80 o 1 1 1 2438.22 2293.47 26.63 o 3 1 1 1387.47 1338.04 18.83 o 5 1 1 990.25 1060.14 10.90 o 7 1 1 161.02 152.70 4.24 o 9 1 1 1403.41 1537.70 8.50 o 11 1 1 3853.91 4083.15 20.43 o 13 1 1 705.84 723.27 8.36 o 15 1 1 34.22 44.09 4.90 o 17 1 1 319.68 342.20 10.99 o 19 1 1 935.99 938.22 13.87 o 21 1 1 66.34 56.60 8.10 o 23 1 1 16.35 10.23 6.17 o 25 1 1 52.77 39.88 10.21 o 27 1 1 47.28 63.26 14.31 o 29 1 1 46.72 49.27 24.17 o -26 2 1 4.03 8.69 9.82 o -24 2 1 265.70 247.82 19.45 o -22 2 1 1.54 4.36 7.58 o -20 2 1 156.61 159.66 16.89 o -18 2 1 52.49 56.14 12.59 o -16 2 1 3819.33 4060.38 39.61 o -14 2 1 1141.90 1200.59 20.69 o -12 2 1 1564.37 1609.66 29.33 o -10 2 1 155.00 168.66 7.83 o -8 2 1 376.64 403.69 9.13 o -6 2 1 10361.78 10728.54 103.35 o -4 2 1 5290.13 5128.79 67.96 o -2 2 1 571.51 573.21 9.59 o 0 2 1 1870.70 1853.23 25.09 o 2 2 1 146.20 145.28 7.21 o 4 2 1 96.19 78.11 4.20 o 6 2 1 181.47 188.77 9.78 o 8 2 1 735.14 689.81 10.47 o 10 2 1 23.73 25.03 6.97 o 12 2 1 194.49 183.69 11.76 o 14 2 1 2020.57 2218.19 30.36 o 16 2 1 1133.93 1142.14 20.55 o 18 2 1 537.44 541.04 17.25 o 20 2 1 44.46 45.72 14.45 o 22 2 1 144.25 141.42 16.71 o 24 2 1 240.11 292.31 23.11 o 26 2 1 41.05 36.02 15.48 o -23 3 1 1.35 6.08 9.00 o -21 3 1 0.59 6.02 9.26 o -19 3 1 687.68 751.54 28.27 o -17 3 1 556.57 601.59 24.50 o -15 3 1 976.08 974.39 31.48 o -13 3 1 1337.91 1399.61 30.60 o -11 3 1 284.85 288.46 18.14 o -9 3 1 43.73 50.54 8.21 o -7 3 1 329.49 300.32 10.96 o -5 3 1 16.95 17.88 7.53 o -3 3 1 1890.96 1988.43 19.59 o -1 3 1 85.50 83.57 9.42 o 1 3 1 11.23 11.55 4.91 o 3 3 1 55.08 38.55 6.55 o 5 3 1 0.00 14.28 8.39 o 7 3 1 190.04 199.24 13.04 o 9 3 1 32.16 35.09 9.55 o 11 3 1 1174.26 1240.42 20.40 o 13 3 1 58.09 49.34 11.43 o 15 3 1 520.55 544.13 23.55 o 17 3 1 6.80 14.60 11.84 o 19 3 1 31.18 20.67 12.01 o 21 3 1 189.71 205.31 24.07 o 23 3 1 26.58 21.75 11.19 o -16 4 1 189.64 176.03 20.98 o -14 4 1 172.49 200.01 22.25 o -12 4 1 185.22 192.30 16.40 o -10 4 1 861.72 879.99 46.04 o -8 4 1 42.91 55.26 10.73 o -6 4 1 3.20 4.53 8.06 o -4 4 1 67.17 53.10 9.49 o -2 4 1 2.63 4.52 5.51 o 0 4 1 200.88 186.81 12.59 o 2 4 1 4.64 3.78 5.62 o 4 4 1 16.49 19.93 7.06 o 6 4 1 0.18 4.19 4.52 o 8 4 1 706.30 764.99 21.65 o 10 4 1 37.19 27.47 12.12 o 12 4 1 678.93 695.69 58.87 o 14 4 1 13.46 10.02 8.11 o 16 4 1 1.76 7.07 9.59 o -3 5 1 0.06 4.84 7.20 o -1 5 1 237.30 230.75 21.80 o 1 5 1 21.61 7.31 10.73 o 3 5 1 217.27 202.81 23.35 o -30 0 2 986.22 1130.37 46.05 o -28 0 2 444.00 481.57 31.82 o -26 0 2 200.70 201.58 27.62 o -24 0 2 347.07 338.59 28.76 o -22 0 2 1757.98 1786.30 28.42 o -20 0 2 5149.34 5160.36 46.50 o -18 0 2 544.43 574.65 12.07 o -16 0 2 388.42 369.49 9.75 o -14 0 2 515.97 494.26 9.18 o -12 0 2 1.13 5.90 3.86 o -10 0 2 2077.14 2188.91 11.61 o -8 0 2 5.62 8.25 3.69 o -6 0 2 14324.67 13743.58 46.82 o -4 0 2 5262.24 4833.68 61.77 o 4 0 2 3702.76 3621.85 28.96 o 6 0 2 862.79 687.29 6.87 o 8 0 2 19402.58 20595.85 137.64 o 10 0 2 1499.51 1649.46 10.91 o 12 0 2 9681.09 10643.67 88.81 o 14 0 2 3.31 2.25 2.49 o 16 0 2 990.95 949.24 13.16 o 18 0 2 602.78 586.09 11.98 o 20 0 2 19.34 15.33 5.06 o 22 0 2 23.98 14.15 6.86 o 24 0 2 634.65 589.82 33.05 o 26 0 2 32.23 45.29 22.11 o 28 0 2 110.09 127.68 31.14 o -29 1 2 155.80 171.57 20.50 o -27 1 2 381.98 400.64 18.39 o -25 1 2 45.50 40.72 9.37 o -23 1 2 713.42 707.57 15.00 o -21 1 2 93.93 98.28 8.61 o -19 1 2 516.14 496.49 12.02 o -17 1 2 1956.53 1905.91 17.21 o -15 1 2 1410.87 1391.55 15.89 o -13 1 2 122.21 110.12 4.89 o -11 1 2 26.33 24.02 3.23 o -9 1 2 1411.50 1533.11 11.02 o -7 1 2 345.93 368.66 6.77 o -5 1 2 2604.05 2731.89 25.91 o -3 1 2 1824.01 1746.48 15.66 o -1 1 2 27038.28 25938.47 247.42 o 1 1 2 683.86 624.19 7.46 o 3 1 2 214.06 190.57 5.57 o 5 1 2 2630.49 2515.04 42.52 o 7 1 2 35.86 46.49 3.69 o 9 1 2 2986.32 3191.49 13.68 o 11 1 2 690.63 826.43 8.63 o 13 1 2 763.26 750.38 9.62 o 15 1 2 1620.61 1724.71 13.69 o 17 1 2 198.70 178.73 7.33 o 19 1 2 18.47 9.93 5.78 o 21 1 2 91.98 80.14 11.24 o 23 1 2 20.67 16.96 6.91 o 25 1 2 31.30 19.77 8.16 o 27 1 2 621.80 698.81 41.81 o -26 2 2 17.67 6.08 8.68 o -24 2 2 20.20 15.50 10.38 o -22 2 2 1.10 1.49 6.21 o -20 2 2 348.00 355.80 16.83 o -18 2 2 938.00 958.17 20.06 o -16 2 2 331.92 344.24 15.27 o -14 2 2 1754.81 1694.58 27.61 o -12 2 2 602.40 620.44 11.18 o -10 2 2 277.29 286.09 8.58 o -8 2 2 1541.07 1621.87 23.46 o -6 2 2 86.61 101.27 6.54 o -4 2 2 5258.52 5427.56 58.88 o -2 2 2 639.30 653.57 10.34 o 0 2 2 200.89 232.09 7.66 o 2 2 2 84.13 71.14 7.75 o 4 2 2 366.11 374.16 9.83 o 6 2 2 532.49 573.66 8.52 o 8 2 2 40.56 39.71 6.44 o 10 2 2 5.89 3.34 4.87 o 12 2 2 122.16 126.37 10.66 o 14 2 2 213.31 192.13 11.24 o 16 2 2 12.18 22.48 8.63 o 18 2 2 30.24 32.33 9.62 o 20 2 2 7.45 8.67 7.89 o 22 2 2 17.14 23.35 9.23 o 24 2 2 336.77 389.48 23.60 o 26 2 2 29.09 28.33 12.48 o -23 3 2 89.44 78.04 20.28 o -21 3 2 100.59 88.94 16.85 o -19 3 2 2.03 8.73 8.87 o -17 3 2 98.84 83.18 15.31 o -15 3 2 177.31 181.57 17.53 o -13 3 2 163.50 159.39 17.06 o -11 3 2 1674.05 1799.67 23.88 o -9 3 2 308.76 303.86 15.02 o -7 3 2 3417.26 3453.87 51.70 o -5 3 2 5.75 3.29 4.73 o -3 3 2 332.07 353.87 14.69 o -1 3 2 176.93 168.12 10.20 o 1 3 2 254.04 249.08 10.91 o 3 3 2 2.35 5.91 4.70 o 5 3 2 5.35 9.27 5.42 o 7 3 2 15.22 15.99 7.01 o 9 3 2 0.01 2.74 4.40 o 11 3 2 221.83 210.85 17.26 o 13 3 2 3.97 8.57 9.03 o 15 3 2 390.46 389.13 22.73 o 17 3 2 57.85 50.18 17.30 o 19 3 2 104.77 105.84 20.46 o 21 3 2 122.02 132.49 19.42 o 23 3 2 8.45 13.23 15.38 o -18 4 2 15.02 7.88 14.00 o -16 4 2 52.03 40.25 14.54 o -14 4 2 164.31 166.41 19.15 o -12 4 2 35.22 32.39 13.81 o -10 4 2 403.74 381.53 18.00 o -8 4 2 39.33 40.61 16.52 o -6 4 2 0.07 2.64 5.32 o -4 4 2 8.80 0.91 6.75 o -2 4 2 54.53 40.12 7.08 o 0 4 2 79.41 62.84 8.90 o 2 4 2 421.33 413.25 14.22 o 4 4 2 43.95 45.29 8.35 o 6 4 2 27.56 21.16 8.67 o 8 4 2 70.85 63.50 13.04 o 10 4 2 245.27 245.83 21.90 o 12 4 2 585.25 625.73 43.83 o 14 4 2 232.97 249.53 24.04 o 16 4 2 6.18 6.29 9.79 o -3 5 2 0.04 5.60 7.47 o -1 5 2 163.01 176.04 25.04 o 1 5 2 66.01 45.05 16.39 o -29 1 3 35.42 35.31 14.94 o -27 1 3 111.55 108.00 17.86 o -25 1 3 36.55 33.93 10.04 o -23 1 3 151.27 140.57 9.99 o -21 1 3 95.50 93.69 8.49 o -19 1 3 2.06 2.89 3.75 o -17 1 3 4088.28 3964.02 26.68 o -15 1 3 294.13 288.26 10.15 o -13 1 3 2080.56 2025.46 15.25 o -11 1 3 1.72 8.88 4.77 o -9 1 3 817.44 790.59 9.68 o -7 1 3 1726.87 1811.93 13.24 o -5 1 3 6364.97 6008.58 56.98 o -3 1 3 74.15 77.68 3.01 o -1 1 3 979.49 1039.58 6.16 o 1 1 3 3019.69 3201.74 18.09 o 3 1 3 1404.53 1331.49 23.77 o 5 1 3 2961.76 3274.06 13.71 o 7 1 3 37.54 24.18 4.88 o 9 1 3 4363.51 4586.14 27.87 o 11 1 3 235.50 277.13 6.73 o 13 1 3 472.40 475.46 8.39 o 15 1 3 200.63 177.29 8.43 o 17 1 3 0.97 4.14 3.71 o 19 1 3 5.59 7.21 5.66 o 21 1 3 51.16 51.33 10.34 o 23 1 3 0.27 4.63 5.96 o 25 1 3 52.74 25.66 10.52 o 27 1 3 91.15 110.68 19.14 o -28 2 3 0.60 4.35 8.28 o -26 2 3 575.34 570.99 22.25 o -24 2 3 216.80 226.99 16.77 o -22 2 3 0.36 3.66 5.90 o -20 2 3 533.12 541.48 18.35 o -18 2 3 431.24 440.90 16.45 o -16 2 3 317.44 304.31 12.80 o -14 2 3 1146.78 1125.20 15.88 o -12 2 3 15.50 16.62 4.45 o -10 2 3 89.93 83.89 7.52 o -8 2 3 6.18 18.31 5.02 o -6 2 3 1260.88 1315.09 25.83 o -4 2 3 12042.68 12219.17 203.33 o -2 2 3 6280.23 6084.78 31.27 o 0 2 3 68.87 64.03 4.88 o 2 2 3 749.07 756.77 10.08 o 4 2 3 23.92 31.48 6.04 o 6 2 3 2144.38 2110.35 14.19 o 8 2 3 353.93 344.17 8.42 o 10 2 3 680.79 624.90 11.94 o 12 2 3 713.73 729.26 16.25 o 14 2 3 335.21 324.09 14.34 o 16 2 3 72.09 70.62 9.30 o 18 2 3 1.58 6.09 7.10 o 20 2 3 89.29 96.16 14.39 o 22 2 3 153.83 129.06 14.98 o 24 2 3 18.98 17.39 12.49 o 26 2 3 5.88 24.33 22.72 o -23 3 3 208.93 222.59 22.23 o -21 3 3 98.11 68.23 14.70 o -19 3 3 48.60 35.62 12.33 o -17 3 3 139.03 138.11 16.90 o -15 3 3 208.11 222.18 19.23 o -13 3 3 27.23 19.33 9.74 o -11 3 3 37.35 46.60 13.05 o -9 3 3 731.08 778.13 23.13 o -7 3 3 4009.40 4212.92 40.67 o -5 3 3 342.95 338.38 12.99 o -3 3 3 330.78 349.04 12.33 o -1 3 3 1118.03 1133.88 16.38 o 1 3 3 0.15 0.60 4.53 o 3 3 3 92.85 87.76 8.88 o 5 3 3 225.75 236.92 12.26 o 7 3 3 116.61 126.79 11.48 o 9 3 3 133.21 124.37 14.31 o 11 3 3 890.25 934.40 25.54 o 13 3 3 171.21 163.91 20.08 o 15 3 3 117.75 107.65 15.88 o 17 3 3 118.33 122.84 20.15 o 19 3 3 0.60 3.77 16.26 o 21 3 3 0.11 10.08 10.85 o -16 4 3 36.28 23.38 10.77 o -14 4 3 48.18 30.98 11.23 o -12 4 3 106.27 90.86 13.43 o -10 4 3 941.21 944.88 29.14 o -8 4 3 123.75 103.49 12.89 o -6 4 3 376.19 360.82 18.00 o -4 4 3 508.38 541.28 19.48 o -2 4 3 84.61 79.84 13.06 o 0 4 3 21.33 15.40 6.89 o 2 4 3 102.61 90.22 11.49 o 4 4 3 6.38 5.44 6.86 o 6 4 3 2.24 3.92 6.75 o 8 4 3 484.42 477.51 20.34 o 10 4 3 287.27 295.00 18.10 o 12 4 3 205.77 199.29 21.81 o 14 4 3 22.19 21.56 11.68 o 16 4 3 50.39 30.89 14.46 o -1 5 3 0.53 2.98 16.52 o -30 0 4 415.83 388.24 37.18 o -28 0 4 37.17 41.46 19.43 o -26 0 4 231.42 206.32 24.40 o -24 0 4 1109.97 1128.69 35.27 o -22 0 4 2033.69 2149.51 42.76 o -20 0 4 3413.32 3503.86 30.12 o -18 0 4 8005.14 7924.00 90.03 o -16 0 4 2592.55 2581.26 27.81 o -14 0 4 85.41 77.20 6.97 o -12 0 4 138.99 132.63 6.79 o -10 0 4 3609.56 3949.17 15.97 o -8 0 4 19671.49 19561.05 28.47 o -6 0 4 4769.34 4860.70 13.51 o -4 0 4 126.74 130.34 7.34 o -2 0 4 795.09 742.69 18.13 o 0 0 4 5999.61 6214.90 28.61 o 2 0 4 2640.53 2539.58 15.45 o 4 0 4 5229.81 5245.61 25.67 o 6 0 4 9025.85 8933.22 40.77 o 8 0 4 0.33 5.27 3.75 o 10 0 4 1721.90 2124.22 14.44 o 12 0 4 315.49 289.77 9.22 o 14 0 4 226.14 245.00 9.93 o 16 0 4 66.85 33.89 8.25 o 18 0 4 152.40 147.21 9.90 o 20 0 4 310.39 200.83 14.57 o 22 0 4 297.44 281.02 18.30 o 24 0 4 42.18 44.33 9.49 o 26 0 4 146.65 89.12 23.79 o 28 0 4 177.85 136.17 29.76 o -29 1 4 25.39 15.78 13.26 o -27 1 4 40.14 32.47 13.08 o -25 1 4 428.91 430.08 17.70 o -23 1 4 932.59 958.05 16.82 o -21 1 4 4509.86 4640.66 26.66 o -19 1 4 1393.91 1393.94 17.12 o -17 1 4 54.99 47.44 7.56 o -15 1 4 529.67 469.88 10.96 o -13 1 4 10.45 14.02 5.37 o -11 1 4 655.24 654.06 9.81 o -9 1 4 3.48 5.65 5.22 o -7 1 4 6991.19 7509.84 27.68 o -5 1 4 3814.72 3764.02 45.74 o -3 1 4 1365.29 1469.41 8.76 o -1 1 4 635.94 604.15 5.29 o 1 1 4 724.26 669.28 12.96 o 3 1 4 1528.32 1437.37 12.21 o 5 1 4 152.26 149.31 4.53 o 7 1 4 5188.64 5558.68 18.04 o 9 1 4 418.07 367.08 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