#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221668.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_2221668_Fobs loop_ _publ_author_name 'Gao, Jing' 'Cheng, Yan' _publ_section_title ; 2,2'-[5-Bromo-o-phenylenebis(nitrilomethylidyne)]diphenol ; _journal_coeditor_code FL2239 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o979 _journal_volume 65 _journal_year 2009 _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 91.221 _cell_angle_gamma 90.000 _cell_length_a 12.8744 _cell_length_b 5.9968 _cell_length_c 22.1063 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file fl2239Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 248.25 _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 2.93 0.40 1.39 o 2 0 0 2306.51 2615.65 47.85 o 3 0 0 666.42 489.20 16.06 o 4 0 0 1951.86 1476.24 34.84 o 5 0 0 10869.19 11794.91 249.91 o 6 0 0 707.04 746.31 16.55 o 7 0 0 270.56 280.93 11.81 o 8 0 0 746.74 792.23 20.81 o 9 0 0 1941.64 1865.95 54.09 o 10 0 0 9.24 13.67 16.39 o 11 0 0 675.42 624.66 35.77 o 12 0 0 104.14 75.46 20.77 o 13 0 0 289.70 302.44 31.66 o 14 0 0 46.70 22.70 22.30 o 15 0 0 1.74 37.96 26.35 o 1 1 0 3173.63 3122.55 39.70 o 2 1 0 7.85 7.17 2.87 o 3 1 0 14609.49 15703.80 131.57 o 4 1 0 481.72 526.78 12.59 o 5 1 0 10846.45 11723.68 102.01 o 6 1 0 1733.61 1291.10 22.99 o 7 1 0 11.65 0.64 3.61 o 8 1 0 1521.67 1399.73 21.47 o 9 1 0 750.10 781.76 25.47 o 10 1 0 350.41 348.44 27.56 o 11 1 0 26.45 15.40 12.44 o 12 1 0 264.60 372.11 63.58 o 13 1 0 112.67 107.00 16.84 o 14 1 0 34.39 72.07 18.24 o 15 1 0 50.68 6.60 16.82 o 0 2 0 13038.17 11157.02 188.69 o 1 2 0 3647.26 3789.70 50.75 o 2 2 0 1391.34 1515.80 20.93 o 3 2 0 2132.85 1924.87 25.52 o 4 2 0 8321.11 7792.91 70.97 o 5 2 0 766.43 812.16 14.48 o 6 2 0 1715.72 1658.18 25.91 o 7 2 0 1683.84 1735.19 24.53 o 8 2 0 11.55 11.64 9.52 o 9 2 0 1207.78 1231.33 22.29 o 10 2 0 305.46 272.17 14.72 o 11 2 0 785.35 810.13 20.07 o 12 2 0 209.69 201.01 18.99 o 13 2 0 347.46 346.62 24.38 o 14 2 0 2.33 -14.50 14.50 o 1 3 0 936.71 963.30 27.08 o 2 3 0 1877.38 1910.29 27.29 o 3 3 0 1478.90 1371.58 19.93 o 4 3 0 749.87 794.99 15.02 o 5 3 0 436.26 445.97 15.92 o 6 3 0 1616.05 1610.67 24.10 o 7 3 0 411.20 458.26 14.26 o 8 3 0 110.05 101.02 9.54 o 9 3 0 209.26 247.85 12.73 o 10 3 0 162.35 151.47 11.72 o 11 3 0 11.46 7.36 9.45 o 12 3 0 16.30 15.82 14.58 o 13 3 0 0.81 1.38 22.53 o 14 3 0 17.83 20.20 17.85 o 0 4 0 863.50 864.45 32.12 o 1 4 0 65.30 78.87 8.21 o 2 4 0 375.35 427.57 12.68 o 3 4 0 3.79 14.23 6.37 o 4 4 0 165.69 167.68 9.68 o 5 4 0 437.05 413.40 21.96 o 6 4 0 190.11 222.98 11.48 o 7 4 0 1251.16 1175.74 23.36 o 8 4 0 30.96 24.29 9.28 o 9 4 0 351.79 337.68 22.32 o 10 4 0 7.84 12.07 10.51 o 11 4 0 0.91 7.89 10.93 o 12 4 0 5.79 9.16 13.88 o 13 4 0 0.52 -10.46 14.40 o 1 5 0 12.73 15.88 7.81 o 2 5 0 0.30 -6.59 6.59 o 3 5 0 7.75 9.60 7.23 o 4 5 0 6.43 0.26 8.23 o 5 5 0 64.74 85.78 10.25 o 6 5 0 5.06 -2.22 9.03 o 7 5 0 60.34 72.33 13.48 o 8 5 0 1.12 5.98 12.32 o 9 5 0 41.11 66.55 19.24 o 10 5 0 67.41 26.51 18.36 o 11 5 0 5.89 17.84 20.44 o 0 6 0 21.56 21.24 20.77 o 1 6 0 69.45 46.79 26.91 o 2 6 0 141.01 123.38 19.02 o 3 6 0 164.79 142.04 27.64 o 4 6 0 18.87 -1.09 13.52 o 5 6 0 108.84 80.30 18.51 o 6 6 0 24.36 12.58 16.78 o 7 6 0 62.46 44.74 18.45 o 8 6 0 4.47 46.30 19.45 o 1 7 0 60.52 37.76 27.34 o 2 7 0 89.45 39.02 26.81 o 3 7 0 129.44 128.95 30.33 o 4 7 0 11.48 -27.74 27.74 o -15 1 1 0.16 -0.77 16.71 o -14 1 1 25.23 14.34 28.27 o -13 1 1 40.75 64.58 16.06 o -12 1 1 28.80 37.31 15.03 o -11 1 1 433.20 393.59 20.93 o -10 1 1 159.58 197.65 18.74 o -9 1 1 1133.28 1119.70 43.64 o -8 1 1 212.76 254.58 14.39 o -7 1 1 24.29 18.18 9.23 o -6 1 1 75.28 112.02 7.37 o -5 1 1 56.45 96.05 5.45 o -4 1 1 888.10 887.55 15.20 o -3 1 1 84.68 84.64 6.86 o -2 1 1 989.98 919.17 13.17 o 0 1 1 325.46 282.75 6.61 o 1 1 1 8106.31 8758.35 103.21 o 2 1 1 3220.71 3336.62 35.67 o 3 1 1 609.51 562.23 9.03 o 4 1 1 592.54 580.25 12.50 o 5 1 1 3.98 8.74 4.63 o 6 1 1 625.02 855.61 14.49 o 7 1 1 78.70 72.45 5.61 o 8 1 1 317.82 323.36 14.39 o 9 1 1 1110.34 1087.76 30.86 o 10 1 1 105.58 130.67 11.14 o 11 1 1 84.72 76.62 17.95 o 12 1 1 6.11 18.99 13.15 o 13 1 1 31.86 38.43 15.35 o 14 1 1 70.46 68.81 24.72 o 15 1 1 8.59 -7.85 17.06 o -14 2 1 150.23 184.84 21.65 o -13 2 1 31.51 22.52 15.68 o -12 2 1 25.67 32.14 15.03 o -11 2 1 175.43 163.94 14.12 o -10 2 1 263.83 270.41 12.55 o -9 2 1 4.62 11.98 7.28 o -8 2 1 272.86 257.02 10.79 o -7 2 1 181.29 180.87 10.18 o -6 2 1 947.66 1062.25 22.22 o -5 2 1 614.19 617.27 12.69 o -4 2 1 3103.34 3136.76 38.28 o -3 2 1 57.81 41.80 4.75 o -2 2 1 1467.46 1762.76 39.65 o 0 2 1 1319.81 1370.77 33.38 o 1 2 1 17.16 11.95 3.59 o 2 2 1 1478.77 1188.33 17.49 o 3 2 1 1770.21 1541.50 18.85 o 4 2 1 3106.15 3017.94 32.06 o 5 2 1 1335.25 1249.30 18.22 o 6 2 1 2950.95 2958.88 33.82 o 7 2 1 323.22 368.66 11.62 o 8 2 1 1449.82 1551.64 24.09 o 9 2 1 50.08 57.48 8.13 o 10 2 1 18.19 20.96 10.98 o 11 2 1 24.03 31.86 11.36 o 12 2 1 2.70 7.18 13.12 o 13 2 1 145.56 185.33 21.14 o 14 2 1 14.30 -4.02 15.60 o -14 3 1 5.17 5.76 19.94 o -13 3 1 152.03 196.18 27.48 o -12 3 1 4.17 6.74 10.69 o -11 3 1 305.59 346.18 15.64 o -10 3 1 69.29 79.94 10.45 o -9 3 1 256.60 272.28 20.70 o -8 3 1 184.09 181.88 10.89 o -7 3 1 415.60 420.91 18.48 o -6 3 1 1399.48 1383.58 24.18 o -5 3 1 249.86 200.77 12.77 o -4 3 1 1449.82 1382.53 19.27 o -3 3 1 8.36 21.36 4.70 o -2 3 1 2589.89 2438.05 32.63 o -1 3 1 8.39 5.57 4.36 o 0 3 1 5317.02 5098.80 57.04 o 1 3 1 7943.73 8677.02 90.51 o 2 3 1 3447.20 3541.11 37.43 o 3 3 1 880.06 801.55 14.38 o 4 3 1 1530.60 1675.69 22.83 o 5 3 1 890.45 812.13 17.76 o 6 3 1 3.08 5.61 6.95 o 7 3 1 1117.60 1113.63 20.34 o 8 3 1 282.81 305.00 12.78 o 9 3 1 861.73 880.97 20.56 o 10 3 1 0.41 -8.20 8.20 o 11 3 1 149.97 175.48 15.72 o 12 3 1 22.63 20.01 10.72 o 13 3 1 36.48 21.07 16.20 o 14 3 1 2.98 35.92 18.13 o -13 4 1 0.43 6.26 13.10 o -12 4 1 165.43 179.43 15.80 o -11 4 1 3.85 15.15 11.17 o -10 4 1 104.51 92.70 11.93 o -9 4 1 265.38 279.32 15.40 o -8 4 1 633.74 617.77 18.99 o -7 4 1 1366.91 1388.26 25.35 o -6 4 1 100.18 83.29 9.28 o -5 4 1 1396.58 1427.76 23.85 o -4 4 1 95.78 89.20 8.26 o -3 4 1 2044.66 2019.22 27.01 o -2 4 1 66.92 65.85 7.63 o -1 4 1 952.24 876.60 23.54 o 0 4 1 836.57 887.38 19.21 o 1 4 1 2159.54 2098.18 31.95 o 2 4 1 670.65 620.45 14.68 o 3 4 1 1059.45 1000.62 18.66 o 4 4 1 1606.73 1555.41 24.04 o 5 4 1 749.19 784.83 19.86 o 6 4 1 2758.34 2589.43 42.30 o 7 4 1 210.98 251.76 12.59 o 8 4 1 35.93 40.83 9.51 o 9 4 1 31.44 39.29 10.21 o 10 4 1 440.63 439.50 17.30 o 11 4 1 28.71 26.17 12.83 o 12 4 1 225.52 249.56 22.12 o -11 5 1 118.11 101.88 21.88 o -10 5 1 2.10 -2.15 17.04 o -9 5 1 149.41 160.72 14.50 o -8 5 1 52.72 59.85 12.96 o -7 5 1 499.77 508.83 18.28 o -6 5 1 202.99 207.20 13.17 o -5 5 1 3.15 -1.88 8.86 o -4 5 1 978.50 976.84 21.69 o -3 5 1 71.16 69.77 9.69 o -2 5 1 2840.92 2777.38 36.66 o -1 5 1 34.98 32.28 7.74 o 0 5 1 1345.93 1436.63 60.10 o 1 5 1 147.67 165.03 13.26 o 2 5 1 549.20 553.47 16.55 o 3 5 1 983.82 930.21 28.61 o 4 5 1 512.42 529.42 24.77 o 5 5 1 387.55 399.90 23.10 o 6 5 1 85.74 102.80 13.20 o 7 5 1 817.92 812.12 32.71 o 8 5 1 146.22 138.59 29.33 o 9 5 1 755.04 686.40 33.23 o 10 5 1 23.78 76.41 21.74 o 11 5 1 55.54 92.27 22.10 o -8 6 1 78.99 83.29 30.00 o -7 6 1 167.21 185.04 35.71 o -6 6 1 169.91 130.73 21.36 o -5 6 1 155.52 193.38 22.08 o -4 6 1 44.23 35.83 26.85 o -3 6 1 205.66 259.29 22.57 o -2 6 1 3.74 2.57 15.11 o -1 6 1 793.56 828.58 37.70 o 0 6 1 126.29 142.23 16.18 o 1 6 1 612.94 629.45 21.83 o 2 6 1 13.65 6.44 9.83 o 3 6 1 10.12 27.71 15.86 o 4 6 1 827.84 754.37 31.24 o 5 6 1 23.71 35.06 16.90 o 6 6 1 554.57 568.00 87.34 o 7 6 1 38.04 9.00 18.66 o 8 6 1 6.18 19.22 18.47 o -4 7 1 273.20 332.44 40.55 o -3 7 1 12.02 -2.19 27.81 o -2 7 1 53.05 51.97 29.27 o -1 7 1 2.86 12.68 39.39 o 0 7 1 172.24 188.78 22.69 o 1 7 1 135.00 81.37 29.73 o 2 7 1 77.88 79.44 30.06 o 3 7 1 39.08 4.91 27.61 o 4 7 1 41.20 23.63 27.14 o -15 0 2 2.51 29.73 26.55 o -14 0 2 5.17 -1.26 22.23 o -13 0 2 172.08 175.94 26.22 o -12 0 2 43.72 59.00 19.84 o -11 0 2 94.82 112.76 20.57 o -10 0 2 631.44 698.20 35.71 o -9 0 2 710.24 695.21 34.58 o -8 0 2 1403.90 1379.25 26.71 o -7 0 2 1076.44 1284.95 60.26 o -6 0 2 7012.43 7013.53 140.67 o -5 0 2 377.72 449.68 10.17 o -4 0 2 14991.57 13203.90 159.69 o -3 0 2 4836.08 5295.42 67.52 o -2 0 2 57892.64 58391.55 953.38 o -1 0 2 223.05 177.67 6.44 o 0 0 2 13210.68 15086.97 251.60 o 1 0 2 61.75 39.95 4.11 o 2 0 2 6724.93 7327.62 123.18 o 3 0 2 4251.14 3772.66 69.09 o 4 0 2 34.95 7.47 3.98 o 5 0 2 10719.29 12051.03 277.25 o 6 0 2 1348.02 1314.88 29.47 o 7 0 2 8736.25 9382.25 126.50 o 8 0 2 6.46 10.06 7.13 o 9 0 2 2753.47 2899.37 47.96 o 10 0 2 928.86 991.94 40.42 o 11 0 2 203.70 192.80 25.02 o 12 0 2 245.01 247.29 26.88 o 13 0 2 48.24 16.19 20.31 o 14 0 2 18.65 30.40 22.90 o 15 0 2 22.99 19.31 24.69 o -15 1 2 78.92 33.37 33.78 o -14 1 2 287.99 300.19 23.56 o -13 1 2 246.39 262.87 20.93 o -12 1 2 22.57 0.07 12.55 o -11 1 2 805.78 828.53 28.97 o -10 1 2 699.89 612.72 23.82 o -9 1 2 1238.75 1231.22 21.18 o -8 1 2 661.09 654.96 16.12 o -7 1 2 7857.56 7763.78 73.13 o -6 1 2 1.56 6.18 2.37 o -5 1 2 4980.33 5747.59 62.92 o -4 1 2 153.81 191.27 10.48 o -3 1 2 15579.18 15774.96 152.70 o -2 1 2 3961.76 3994.46 73.20 o -1 1 2 5653.61 5433.21 65.92 o 0 1 2 1834.21 2011.13 26.75 o 1 1 2 31.82 58.37 2.97 o 2 1 2 16287.28 18078.31 195.52 o 3 1 2 735.29 911.26 11.99 o 4 1 2 4739.78 4566.31 47.06 o 5 1 2 359.36 415.65 9.36 o 6 1 2 4879.13 3910.10 48.61 o 7 1 2 1489.90 1567.87 31.58 o 8 1 2 1380.66 1359.73 30.22 o 9 1 2 413.32 400.32 15.02 o 10 1 2 620.52 649.23 18.64 o 11 1 2 236.78 270.36 18.25 o 12 1 2 8.54 25.77 23.33 o 13 1 2 347.52 311.08 22.06 o 14 1 2 0.68 27.08 16.01 o 15 1 2 37.69 34.89 21.97 o -14 2 2 6.99 15.62 17.99 o -13 2 2 843.83 664.27 30.58 o -12 2 2 5.22 -10.50 10.50 o -11 2 2 168.44 172.68 18.82 o -10 2 2 48.68 45.38 9.05 o -9 2 2 435.96 400.84 16.43 o -8 2 2 1069.41 1041.62 19.81 o -7 2 2 20.37 20.41 5.81 o -6 2 2 1878.92 1866.11 29.21 o -5 2 2 1940.38 2258.81 31.61 o -4 2 2 6446.17 5816.85 63.72 o -3 2 2 48.82 94.56 9.88 o -2 2 2 2537.60 2927.36 34.27 o -1 2 2 1622.78 1744.62 22.38 o 0 2 2 2465.23 2640.37 30.78 o 1 2 2 3853.25 3928.74 46.40 o 2 2 2 1465.44 1488.23 17.70 o 3 2 2 2478.04 2214.73 24.43 o 4 2 2 6.51 -0.70 3.83 o 5 2 2 3964.62 4348.63 43.99 o 6 2 2 1.49 2.95 4.68 o 7 2 2 1230.73 1264.96 20.21 o 8 2 2 337.75 311.85 11.55 o 9 2 2 816.88 835.14 18.53 o 10 2 2 2163.16 2054.57 35.69 o 11 2 2 1343.28 1269.65 28.55 o 12 2 2 62.27 76.12 15.90 o 13 2 2 57.27 84.18 17.43 o 14 2 2 2.44 3.19 16.52 o -14 3 2 3.76 24.90 18.09 o -13 3 2 0.19 -9.19 13.58 o -12 3 2 112.68 108.70 16.34 o -11 3 2 16.33 4.32 10.13 o -10 3 2 198.78 182.27 12.59 o -9 3 2 70.63 86.32 10.20 o -8 3 2 896.08 901.36 19.55 o -7 3 2 1732.92 1698.26 26.35 o -6 3 2 289.29 320.34 11.53 o -5 3 2 229.87 242.62 13.37 o -4 3 2 18.95 30.19 4.98 o -3 3 2 632.92 539.76 11.45 o -2 3 2 562.23 671.35 12.82 o -1 3 2 606.17 553.22 22.38 o 0 3 2 352.55 363.92 10.95 o 1 3 2 1474.01 1415.73 22.45 o 2 3 2 7699.89 8509.50 77.55 o 3 3 2 329.89 367.70 17.07 o 4 3 2 722.16 678.95 13.58 o 5 3 2 506.79 498.15 12.74 o 6 3 2 1702.20 1728.35 25.03 o 7 3 2 1173.55 1157.96 37.47 o 8 3 2 7.54 3.21 7.42 o 9 3 2 10.37 14.54 8.41 o 10 3 2 125.22 123.06 11.46 o 11 3 2 279.90 281.88 14.54 o 12 3 2 3.42 9.57 12.15 o 13 3 2 94.78 77.43 17.86 o 14 3 2 6.54 -0.11 17.28 o -12 4 2 24.38 24.33 12.53 o -11 4 2 7.24 6.63 13.05 o -10 4 2 15.77 17.63 10.92 o -9 4 2 335.78 329.58 15.67 o -8 4 2 1.50 13.74 11.23 o -7 4 2 61.71 58.71 11.15 o -6 4 2 11.14 5.23 8.06 o -5 4 2 556.46 541.34 17.52 o -4 4 2 680.36 644.39 17.93 o -3 4 2 99.23 93.37 9.01 o -2 4 2 232.43 270.96 10.32 o -1 4 2 554.95 570.44 15.72 o 0 4 2 2120.23 2153.17 27.42 o 1 4 2 295.24 294.84 12.12 o 2 4 2 197.82 214.34 11.38 o 3 4 2 231.54 217.11 9.84 o 4 4 2 10.04 6.56 6.61 o 5 4 2 188.88 175.85 10.12 o 6 4 2 0.61 0.72 8.72 o 7 4 2 1189.99 1117.11 33.90 o 8 4 2 52.67 53.52 10.84 o 9 4 2 3.10 8.41 10.96 o 10 4 2 46.87 20.53 12.31 o 11 4 2 9.78 22.26 17.62 o 12 4 2 107.87 117.51 20.72 o -11 5 2 1.95 -7.07 15.73 o -10 5 2 73.40 53.95 13.50 o -9 5 2 6.14 -6.45 17.31 o -8 5 2 5.19 -1.32 10.56 o -7 5 2 18.77 16.35 10.24 o -6 5 2 70.85 80.32 11.03 o -5 5 2 214.74 219.31 12.97 o -4 5 2 63.53 43.71 9.81 o -3 5 2 1.12 3.64 6.66 o -2 5 2 440.40 426.53 14.76 o -1 5 2 179.53 169.39 13.24 o 0 5 2 5.81 1.86 8.62 o 1 5 2 11.32 19.10 8.99 o 2 5 2 168.16 211.27 14.04 o 3 5 2 3.99 10.48 9.96 o 4 5 2 3.24 4.64 10.01 o 5 5 2 3.85 0.37 13.64 o 6 5 2 4.82 -2.56 13.19 o 7 5 2 10.44 12.95 17.59 o 8 5 2 10.92 -0.96 18.88 o 9 5 2 22.02 12.02 16.56 o 10 5 2 12.03 23.65 17.76 o 11 5 2 4.09 19.36 44.53 o -8 6 2 6.66 8.56 26.95 o -7 6 2 0.78 2.46 16.96 o -6 6 2 5.44 -7.88 17.12 o -5 6 2 197.01 209.80 21.50 o -4 6 2 97.08 85.45 18.43 o -3 6 2 0.50 4.30 12.85 o -2 6 2 0.19 -3.89 11.75 o -1 6 2 76.94 50.27 12.48 o 0 6 2 11.62 27.33 13.61 o 1 6 2 0.31 3.34 11.16 o 2 6 2 21.79 17.81 11.91 o 3 6 2 225.99 225.74 21.49 o 4 6 2 266.15 240.38 21.68 o 5 6 2 68.25 110.04 18.72 o 6 6 2 0.29 1.87 16.67 o 7 6 2 1.24 15.71 18.22 o 8 6 2 53.61 32.95 19.71 o -4 7 2 0.09 -3.32 26.15 o -3 7 2 20.72 19.21 29.97 o -2 7 2 5.00 -19.36 19.36 o -1 7 2 60.89 68.63 20.92 o 0 7 2 33.21 28.79 27.31 o 1 7 2 29.57 36.70 28.01 o 2 7 2 22.19 3.72 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