#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209856.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_2209856_Fobs loop_ _publ_author_name 'Dong, Wen-Kui' 'Feng, Jian-Hua' _publ_section_title ; 4,4'-Dibromo-2,2'-[ethylenedioxybis(nitrilomethylidyne)]diphenol ; _journal_coeditor_code HG2052 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3577 _journal_page_last o3578 _journal_volume 62 _journal_year 2006 _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 96.312 _cell_angle_gamma 90.000 _cell_length_a 19.2486 _cell_length_b 5.7607 _cell_length_c 7.6200 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.8257 _[local]_cod_data_source_file hg2052Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q161 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.03 _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 1075.45 1061.99 20.34 o 3 0 0 879.45 851.37 12.30 o 4 0 0 557.36 533.38 9.33 o 5 0 0 1129.66 1113.52 16.44 o 6 0 0 444.20 457.36 9.47 o 7 0 0 4171.91 4286.69 111.02 o 8 0 0 8172.84 8388.23 111.32 o 9 0 0 6298.20 6363.90 85.44 o 10 0 0 5833.49 5987.76 80.81 o 11 0 0 6181.24 6480.65 87.52 o 12 0 0 1731.49 1755.26 40.40 o 13 0 0 1005.02 956.55 36.63 o 14 0 0 0.74 -2.86 4.40 o 15 0 0 1489.46 1525.91 25.22 o 16 0 0 4501.15 4820.51 67.84 o 17 0 0 36.28 77.73 10.59 o 18 0 0 1546.74 1638.11 39.28 o 19 0 0 1095.63 1188.47 31.76 o 20 0 0 1006.92 1011.56 29.53 o 21 0 0 419.04 448.81 21.17 o 22 0 0 157.56 148.49 15.32 o 23 0 0 8.05 21.45 13.37 o 1 1 0 2541.52 3180.32 24.09 o 2 1 0 2256.94 2644.77 20.16 o 3 1 0 16793.35 18873.87 260.40 o 4 1 0 4492.37 4820.70 41.96 o 5 1 0 12305.27 13055.63 120.74 o 6 1 0 7440.61 7639.24 71.39 o 7 1 0 2915.68 2832.51 29.93 o 8 1 0 1328.80 1356.68 14.56 o 9 1 0 128.41 114.96 3.85 o 10 1 0 136.82 129.15 4.14 o 11 1 0 2060.85 2125.28 22.26 o 12 1 0 1500.27 1388.10 15.92 o 13 1 0 4825.92 4923.33 48.47 o 14 1 0 2458.56 2454.72 30.16 o 15 1 0 2174.94 2261.89 28.50 o 16 1 0 502.97 498.31 11.02 o 17 1 0 524.98 529.87 20.16 o 18 1 0 125.42 127.22 7.02 o 19 1 0 145.03 157.28 7.72 o 20 1 0 46.46 65.86 8.46 o 21 1 0 542.87 573.50 16.45 o 22 1 0 498.12 503.13 22.84 o 0 2 0 16909.38 21096.50 224.59 o 1 2 0 2033.84 2564.62 20.02 o 2 2 0 647.75 738.20 6.65 o 3 2 0 1799.49 2024.91 16.13 o 4 2 0 189.73 212.55 3.74 o 5 2 0 8.14 10.69 1.60 o 6 2 0 40.55 33.44 3.22 o 7 2 0 1373.66 1424.83 14.98 o 8 2 0 11273.81 12420.03 115.70 o 9 2 0 197.96 147.10 4.42 o 10 2 0 1507.82 1425.84 25.28 o 11 2 0 1331.04 1244.14 20.10 o 12 2 0 654.41 645.43 14.00 o 13 2 0 191.26 175.67 7.05 o 14 2 0 28.39 29.66 4.76 o 15 2 0 166.26 167.61 6.97 o 16 2 0 703.52 663.39 13.06 o 17 2 0 156.55 171.10 12.95 o 18 2 0 466.68 455.92 11.81 o 19 2 0 554.41 568.23 17.55 o 20 2 0 330.49 343.26 11.51 o 21 2 0 232.87 257.00 13.89 o 22 2 0 28.60 37.89 14.21 o 1 3 0 0.80 1.63 1.42 o 2 3 0 775.62 921.84 8.64 o 3 3 0 811.20 952.15 10.22 o 4 3 0 9.73 10.49 2.06 o 5 3 0 1352.08 1460.96 12.70 o 6 3 0 74.63 87.64 3.58 o 7 3 0 458.11 442.58 6.83 o 8 3 0 8.73 11.03 2.90 o 9 3 0 30.80 30.85 3.46 o 10 3 0 65.59 62.49 6.07 o 11 3 0 309.53 303.85 12.13 o 12 3 0 2.82 -3.88 3.88 o 13 3 0 450.11 397.71 10.94 o 14 3 0 299.44 279.50 12.59 o 15 3 0 47.62 51.35 5.86 o 16 3 0 113.07 113.91 7.01 o 17 3 0 42.27 45.80 8.86 o 18 3 0 8.13 15.05 22.15 o 19 3 0 0.05 -1.02 8.95 o 20 3 0 3.38 -1.69 9.16 o 0 4 0 75.43 101.79 4.34 o 1 4 0 127.37 145.20 3.93 o 2 4 0 0.50 1.57 2.03 o 3 4 0 30.12 32.97 2.37 o 4 4 0 0.93 -0.93 2.03 o 5 4 0 58.03 60.50 3.22 o 6 4 0 196.80 210.27 6.80 o 7 4 0 0.41 2.14 3.47 o 8 4 0 1075.45 1115.32 16.40 o 9 4 0 559.50 542.47 10.76 o 10 4 0 129.01 139.07 6.22 o 11 4 0 2.81 7.00 4.37 o 12 4 0 10.47 2.54 6.74 o 13 4 0 0.58 -2.22 8.08 o 14 4 0 20.19 24.36 8.09 o 15 4 0 71.33 52.04 9.61 o 16 4 0 14.29 -1.15 8.21 o 17 4 0 0.63 -2.63 9.05 o 18 4 0 0.09 1.88 9.63 o 1 5 0 70.77 81.78 3.59 o 2 5 0 199.63 213.75 5.97 o 3 5 0 225.89 238.16 6.72 o 4 5 0 584.58 658.39 17.49 o 5 5 0 9.70 18.38 4.31 o 6 5 0 28.69 33.31 4.63 o 7 5 0 93.33 108.03 8.10 o 8 5 0 53.22 67.73 7.76 o 9 5 0 2.42 11.16 7.09 o 10 5 0 0.60 4.34 7.43 o 11 5 0 25.78 26.23 8.30 o 12 5 0 360.73 386.06 24.52 o 13 5 0 120.41 120.93 10.91 o 14 5 0 105.71 113.39 13.09 o 15 5 0 44.77 60.00 10.70 o 16 5 0 11.94 8.48 10.10 o 0 6 0 9.16 20.34 8.36 o 1 6 0 403.16 445.44 14.77 o 2 6 0 252.55 287.86 11.97 o 3 6 0 67.08 91.07 7.96 o 4 6 0 3.04 7.27 12.26 o 5 6 0 0.63 -2.03 6.74 o 6 6 0 43.42 55.71 8.16 o 7 6 0 177.54 189.01 10.90 o 8 6 0 230.51 236.79 12.79 o 9 6 0 153.54 187.40 11.90 o 10 6 0 154.43 185.03 13.65 o 11 6 0 72.47 88.42 17.83 o -23 1 1 28.99 36.77 13.93 o -22 1 1 111.96 126.76 15.04 o -21 1 1 111.38 134.69 10.02 o -20 1 1 202.49 203.97 10.19 o -19 1 1 63.09 67.18 6.80 o -18 1 1 370.34 340.45 10.26 o -17 1 1 81.96 83.24 6.24 o -16 1 1 338.20 321.77 14.12 o -15 1 1 214.09 214.23 8.05 o -14 1 1 149.99 136.53 5.11 o -13 1 1 519.67 475.51 8.42 o -12 1 1 423.51 364.97 7.60 o -11 1 1 552.04 490.96 7.78 o -10 1 1 16.54 7.55 2.33 o -9 1 1 2047.47 2278.71 23.17 o -8 1 1 279.90 313.73 5.25 o -7 1 1 293.11 299.54 4.76 o -6 1 1 1491.89 1494.79 15.28 o -5 1 1 1694.11 1698.16 16.89 o -4 1 1 3655.76 3777.71 65.08 o -3 1 1 2916.84 3123.23 51.95 o -2 1 1 5208.27 5473.00 78.56 o -1 1 1 4756.92 5289.07 55.36 o 0 1 1 320.71 325.86 4.24 o 1 1 1 691.56 769.01 10.62 o 2 1 1 245.51 233.71 3.97 o 3 1 1 457.42 447.49 5.42 o 4 1 1 448.06 452.93 8.44 o 5 1 1 1767.29 1767.09 17.60 o 6 1 1 1558.54 1546.05 15.86 o 7 1 1 6163.36 6782.60 73.43 o 8 1 1 119.09 85.35 2.65 o 9 1 1 40.57 24.59 1.93 o 10 1 1 24.49 27.37 2.81 o 11 1 1 10.41 9.12 2.39 o 12 1 1 336.52 333.91 9.48 o 13 1 1 333.65 308.19 8.09 o 14 1 1 205.98 189.36 18.50 o 15 1 1 9.73 2.08 4.39 o 16 1 1 1091.14 1026.87 16.19 o 17 1 1 215.01 215.22 11.39 o 18 1 1 118.31 134.63 9.16 o 19 1 1 1.87 1.43 7.48 o 20 1 1 3.69 3.85 7.96 o 21 1 1 60.11 61.54 14.35 o 22 1 1 91.30 95.17 10.44 o -22 2 1 11.58 17.34 9.45 o -21 2 1 4.71 -6.04 8.55 o -20 2 1 160.05 164.34 11.13 o -19 2 1 315.19 295.37 13.97 o -18 2 1 502.84 495.64 15.85 o -17 2 1 1231.09 1192.40 24.01 o -16 2 1 314.81 318.13 9.56 o -15 2 1 887.46 806.63 13.93 o -14 2 1 339.62 311.01 8.76 o -13 2 1 12.92 10.42 3.95 o -12 2 1 30.86 27.08 7.70 o -11 2 1 243.42 213.30 5.47 o -10 2 1 1569.13 1485.87 16.26 o -9 2 1 1594.18 1505.73 16.22 o -8 2 1 4628.88 4701.97 55.41 o -7 2 1 2382.60 2415.58 27.80 o -6 2 1 2985.64 3067.19 102.52 o -5 2 1 1132.56 1138.05 25.21 o -4 2 1 13.54 16.02 1.47 o -3 2 1 0.86 2.90 1.46 o -2 2 1 948.55 1038.84 10.11 o -1 2 1 1981.88 2134.63 18.61 o 0 2 1 1206.48 1236.58 11.36 o 1 2 1 11952.45 13393.42 109.86 o 2 2 1 3357.40 3612.86 30.62 o 3 2 1 3398.37 3672.58 31.19 o 4 2 1 2117.74 2267.28 22.36 o 5 2 1 281.43 299.53 6.10 o 6 2 1 10.70 8.52 1.98 o 7 2 1 909.23 995.41 11.62 o 8 2 1 1952.73 2034.79 21.10 o 9 2 1 1218.43 1158.27 13.58 o 10 2 1 2609.20 2577.57 32.37 o 11 2 1 1552.96 1477.21 19.68 o 12 2 1 887.32 811.29 13.27 o 13 2 1 751.14 732.07 12.74 o 14 2 1 151.49 141.09 6.52 o 15 2 1 67.21 49.60 9.98 o 16 2 1 121.99 113.82 6.79 o 17 2 1 734.99 664.38 13.58 o 18 2 1 242.03 246.31 9.89 o 19 2 1 571.22 579.52 13.45 o 20 2 1 355.44 350.86 11.73 o 21 2 1 195.62 180.40 16.99 o -21 3 1 320.76 334.16 16.54 o -20 3 1 345.77 363.55 16.44 o -19 3 1 225.11 216.05 12.70 o -18 3 1 278.59 239.59 13.79 o -17 3 1 34.49 20.85 13.23 o -16 3 1 431.31 386.11 15.04 o -15 3 1 494.44 492.64 15.11 o -14 3 1 649.35 646.02 16.46 o -13 3 1 1497.00 1419.76 51.82 o -12 3 1 1842.10 1799.12 30.33 o -11 3 1 1476.57 1456.38 27.72 o -10 3 1 1226.37 1204.98 16.72 o -9 3 1 434.35 419.32 9.77 o -8 3 1 14.60 12.25 2.38 o -7 3 1 362.30 344.19 6.27 o -6 3 1 1363.64 1330.78 14.49 o -5 3 1 2850.41 2967.81 28.99 o -4 3 1 4436.78 4754.62 40.41 o -3 3 1 5517.32 6275.74 52.76 o -2 3 1 4891.42 5602.47 47.28 o -1 3 1 92.49 72.24 2.66 o 0 3 1 686.16 740.56 8.09 o 1 3 1 466.56 579.26 6.80 o 2 3 1 31.56 29.69 1.99 o 3 3 1 1194.44 1254.86 12.25 o 4 3 1 2997.43 3162.73 29.80 o 5 3 1 4177.71 4429.94 38.06 o 6 3 1 3778.71 3830.15 37.45 o 7 3 1 2597.37 2512.98 25.79 o 8 3 1 1792.77 1814.32 19.76 o 9 3 1 370.50 366.95 7.26 o 10 3 1 21.78 21.75 4.44 o 11 3 1 15.31 16.10 4.11 o 12 3 1 524.79 502.08 10.64 o 13 3 1 1068.09 1025.43 16.38 o 14 3 1 786.49 744.24 15.47 o 15 3 1 621.02 633.97 17.88 o 16 3 1 1511.10 1437.93 24.59 o 17 3 1 611.38 580.39 18.67 o 18 3 1 194.61 183.69 8.92 o 19 3 1 14.97 15.85 6.89 o 20 3 1 31.74 36.11 8.71 o -19 4 1 217.18 223.91 13.88 o -18 4 1 544.40 551.21 31.06 o -17 4 1 529.00 498.05 17.45 o -16 4 1 509.80 484.63 36.36 o -15 4 1 323.74 280.19 13.84 o -14 4 1 128.87 146.94 10.17 o -13 4 1 1.25 -2.62 7.23 o -12 4 1 85.45 75.58 8.37 o -11 4 1 111.73 111.78 10.31 o -10 4 1 810.85 781.31 18.04 o -9 4 1 1444.60 1422.88 46.39 o -8 4 1 870.43 850.67 17.92 o -7 4 1 3184.65 3223.86 37.97 o -6 4 1 1929.95 1920.29 20.63 o -5 4 1 569.13 564.00 7.76 o -4 4 1 12.41 9.79 2.36 o -3 4 1 124.71 128.12 3.80 o -2 4 1 769.21 856.46 9.83 o -1 4 1 855.50 914.32 10.26 o 0 4 1 1843.74 1955.26 18.51 o 1 4 1 2359.21 2600.71 23.70 o 2 4 1 2137.29 2286.63 21.22 o 3 4 1 1515.44 1605.02 17.72 o 4 4 1 907.67 919.99 11.87 o 5 4 1 482.04 514.97 8.61 o 6 4 1 6.05 9.76 3.20 o 7 4 1 164.54 152.18 5.63 o 8 4 1 666.44 631.18 10.21 o 9 4 1 2599.44 2546.98 27.38 o 10 4 1 1115.76 1099.03 14.74 o 11 4 1 1016.40 1002.95 16.27 o 12 4 1 472.89 482.80 11.36 o 13 4 1 296.35 313.68 13.59 o 14 4 1 186.35 176.53 8.18 o 15 4 1 30.61 29.41 6.42 o 16 4 1 49.31 43.35 7.53 o 17 4 1 167.56 136.55 11.72 o 18 4 1 265.55 277.71 14.95 o -16 5 1 29.19 47.92 14.90 o -15 5 1 123.55 150.59 15.60 o -14 5 1 214.95 204.76 12.85 o -13 5 1 306.99 289.48 14.08 o -12 5 1 448.22 409.83 15.72 o -11 5 1 464.33 409.13 15.32 o -10 5 1 797.79 698.17 18.34 o -9 5 1 149.22 160.35 9.90 o -8 5 1 141.26 137.95 10.73 o -7 5 1 7.32 5.64 6.13 o -6 5 1 59.92 69.60 7.29 o -5 5 1 531.61 506.68 13.85 o -4 5 1 808.71 816.64 14.02 o -3 5 1 895.26 915.53 12.66 o -2 5 1 589.72 612.15 9.01 o -1 5 1 690.03 697.06 9.47 o 0 5 1 184.61 187.59 5.80 o 1 5 1 1.27 -0.75 3.72 o 2 5 1 62.59 57.73 4.23 o 3 5 1 184.30 181.01 6.53 o 4 5 1 808.11 804.39 11.90 o 5 5 1 1249.30 1250.85 21.83 o 6 5 1 566.52 558.38 10.11 o 7 5 1 15.11 12.36 4.23 o 8 5 1 852.47 823.50 12.75 o 9 5 1 392.75 377.28 21.59 o 10 5 1 43.45 41.60 5.93 o 11 5 1 6.44 -4.25 5.55 o 12 5 1 103.75 106.80 16.44 o 13 5 1 221.11 175.94 12.17 o 14 5 1 249.13 212.15 13.21 o 15 5 1 365.41 358.56 17.05 o -11 6 1 52.77 55.21 10.37 o -10 6 1 156.06 123.20 11.24 o -9 6 1 108.43 91.75 19.50 o -8 6 1 12.56 7.86 7.83 o -7 6 1 180.92 187.84 10.90 o -6 6 1 66.14 62.54 8.50 o -5 6 1 8.13 12.95 9.05 o -4 6 1 8.75 13.30 6.74 o -3 6 1 3.76 8.08 8.36 o -2 6 1 43.82 44.12 7.23 o -1 6 1 63.74 49.32 7.29 o 0 6 1 127.42 133.41 8.83 o 1 6 1 340.38 323.54 17.97 o 2 6 1 252.12 245.37 9.57 o 3 6 1 82.69 85.94 6.62 o 4 6 1 1.53 -3.10 4.51 o 5 6 1 2.41 3.08 4.71 o 6 6 1 0.03 -2.74 4.86 o 7 6 1 15.54 11.23 8.01 o 8 6 1 13.21 4.61 8.09 o 9 6 1 209.79 192.55 11.74 o 10 6 1 47.62 46.63 9.90 o 11 6 1 89.26 92.59 21.31 o -21 0 2 2.07 2.51 10.87 o -20 0 2 0.72 -3.90 10.31 o -19 0 2 1479.15 1508.84 40.40 o -18 0 2 361.08 366.12 13.31 o -17 0 2 297.31 319.61 19.78 o -16 0 2 2089.17 2204.50 35.16 o -15 0 2 3996.36 4090.77 89.57 o -14 0 2 2223.32 2238.45 34.65 o -13 0 2 1024.95 995.27 18.52 o -12 0 2 537.22 548.38 22.15 o -11 0 2 171.14 151.59 16.72 o -10 0 2 1597.46 1601.82 24.65 o -9 0 2 5328.11 5506.57 74.46 o -8 0 2 5338.78 5132.81 69.04 o -7 0 2 8415.27 8099.78 181.50 o -6 0 2 5239.27 5193.56 69.15 o -5 0 2 3981.33 3971.25 74.38 o -4 0 2 5914.54 6066.09 150.44 o -3 0 2 1285.73 1285.37 32.46 o -2 0 2 16742.82 17314.83 610.95 o -1 0 2 142.21 128.99 4.18 o 0 0 2 14516.37 15530.85 279.15 o 1 0 2 20393.13 20112.54 360.77 o 2 0 2 11343.37 11733.94 211.45 o 3 0 2 10171.01 10030.66 131.28 o 4 0 2 10092.90 10290.31 181.50 o 5 0 2 2338.50 2305.39 31.97 o 6 0 2 132.52 102.22 9.25 o 7 0 2 35.31 33.82 2.28 o 8 0 2 44.25 41.01 2.57 o 9 0 2 1623.55 1607.98 19.25 o 10 0 2 3009.51 3113.04 39.15 o 11 0 2 3536.21 3521.82 49.64 o 12 0 2 5086.48 5204.45 71.69 o 13 0 2 2360.57 2465.04 36.84 o 14 0 2 4385.88 4445.74 87.76 o 15 0 2 7.07 19.50 9.19 o 16 0 2 5.33 8.91 9.19 o 17 0 2 168.39 204.49 14.49 o 18 0 2 239.35 269.68 17.27 o 19 0 2 461.85 504.81 21.73 o 20 0 2 849.36 936.34 29.81 o 21 0 2 473.69 499.79 23.12 o 22 0 2 331.96 323.16 20.89 o -21 1 2 554.90 617.08 26.74 o -20 1 2 612.99 655.42 29.39 o -19 1 2 457.32 488.65 15.39 o -18 1 2 220.06 227.18 12.22 o -17 1 2 994.96 983.73 20.73 o -16 1 2 29.76 28.07 4.58 o -15 1 2 207.64 214.68 7.09 o -14 1 2 1135.57 1126.54 14.47 o -13 1 2 1835.74 1788.36 21.19 o -12 1 2 3722.40 3656.75 36.68 o -11 1 2 1809.17 1676.97 18.40 o -10 1 2 5209.35 5302.69 75.44 o -9 1 2 4110.14 4290.95 52.38 o -8 1 2 56.98 55.73 2.51 o -7 1 2 54.47 54.90 2.53 o -6 1 2 560.24 537.48 6.69 o -5 1 2 1478.34 1461.40 22.28 o -4 1 2 2767.61 2777.36 75.78 o -3 1 2 4029.57 4059.74 54.57 o -2 1 2 20898.38 21652.10 519.71 o -1 1 2 26904.60 27621.23 361.47 o 0 1 2 598.69 649.54 7.18 o 1 1 2 3314.07 3377.11 33.90 o 2 1 2 99.51 100.38 2.62 o 3 1 2 198.41 187.66 2.98 o 4 1 2 883.18 913.07 9.99 o 5 1 2 1921.63 1943.03 21.23 o 6 1 2 10573.96 10988.51 100.73 o 7 1 2 5350.26 5503.01 51.70 o 8 1 2 1693.28 1546.49 14.55 o 9 1 2 4609.07 4814.99 45.93 o 10 1 2 1205.34 1179.96 13.66 o 11 1 2 600.92 597.67 8.79 o 12 1 2 0.56 -1.84 3.02 o 13 1 2 491.71 490.68 10.13 o 14 1 2 2666.50 2650.08 32.64 o 15 1 2 1304.71 1296.13 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