#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219522.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_2219522_Fobs loop_ _publ_author_name 'Xue, Ling-Wei' 'Han, Yong-Jun' 'Hao, Cheng-Jun' 'Zhao, Gan-Qing' 'Liu, Qiao-Ru' _publ_section_title ; N'-(3-Bromo-5-chloro-2-hydroxybenzylidene)-4-hydroxybenzohydrazide ; _journal_coeditor_code BX2178 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1938 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.002 _cell_angle_gamma 90.000 _cell_length_a 8.2793 _cell_length_b 11.4455 _cell_length_c 14.9978 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file bx2178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 183.73 _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+1/2' '-x, -y, -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 2 0 0 5277.12 5432.77 186.15 o 4 0 0 3349.99 3502.56 207.68 o 6 0 0 74.77 86.92 17.11 o 8 0 0 448.50 377.31 48.29 o 10 0 0 49.90 56.31 47.58 o 1 1 0 154.02 150.22 7.03 o 2 1 0 7701.01 7816.26 188.59 o 3 1 0 396.58 334.49 10.78 o 4 1 0 6021.76 6115.77 149.46 o 5 1 0 13.08 21.41 5.43 o 6 1 0 309.11 337.36 16.11 o 7 1 0 678.68 681.91 31.09 o 8 1 0 127.32 174.76 27.25 o 9 1 0 382.60 427.16 40.06 o 10 1 0 85.09 131.21 34.67 o 0 2 0 807.99 794.77 52.86 o 1 2 0 8278.56 7961.51 191.96 o 2 2 0 4773.77 5202.00 126.32 o 3 2 0 1136.35 1170.01 30.64 o 4 2 0 45.72 46.41 5.02 o 5 2 0 2421.51 2402.09 61.72 o 6 2 0 115.61 126.40 11.01 o 7 2 0 136.32 203.05 23.97 o 8 2 0 28.92 -7.21 29.02 o 9 2 0 76.92 125.13 30.58 o 10 2 0 12.02 10.23 63.90 o 1 3 0 441.93 451.11 14.91 o 2 3 0 707.39 639.28 17.82 o 3 3 0 3524.68 3671.23 90.80 o 4 3 0 5666.82 5674.46 139.11 o 5 3 0 1200.53 1234.38 34.35 o 6 3 0 228.69 227.20 14.08 o 7 3 0 314.01 318.29 28.74 o 8 3 0 317.34 309.16 47.27 o 9 3 0 18.27 -0.54 32.71 o 10 3 0 93.41 176.25 38.30 o 0 4 0 9004.48 9030.11 387.13 o 1 4 0 234.09 258.48 11.78 o 2 4 0 991.84 962.85 26.12 o 3 4 0 646.84 696.06 20.29 o 4 4 0 1141.73 1104.09 30.60 o 5 4 0 531.95 483.66 19.45 o 6 4 0 717.07 741.23 36.56 o 7 4 0 145.51 164.64 19.04 o 8 4 0 58.84 73.20 32.90 o 9 4 0 46.68 38.30 26.47 o 10 4 0 17.46 -7.59 43.35 o 1 5 0 3716.56 4134.49 113.08 o 2 5 0 55.45 40.56 7.53 o 3 5 0 3307.26 3067.33 84.97 o 4 5 0 166.55 195.44 20.21 o 5 5 0 1483.29 1421.54 57.97 o 6 5 0 1472.45 1490.94 61.79 o 7 5 0 21.45 34.67 15.86 o 8 5 0 51.29 43.03 24.25 o 9 5 0 82.02 130.26 32.71 o 0 6 0 40.87 9.13 11.66 o 1 6 0 7971.99 8328.17 223.41 o 2 6 0 1423.96 1447.31 50.33 o 3 6 0 211.03 207.31 14.33 o 4 6 0 155.50 183.96 24.77 o 5 6 0 734.72 694.76 35.11 o 6 6 0 2108.89 2068.87 82.48 o 7 6 0 354.00 377.79 28.44 o 8 6 0 39.88 59.98 26.06 o 9 6 0 27.09 47.90 29.24 o 1 7 0 2181.41 2442.91 81.00 o 2 7 0 617.99 585.08 26.53 o 3 7 0 782.27 781.73 42.06 o 4 7 0 962.96 897.89 36.14 o 5 7 0 0.35 15.61 15.35 o 6 7 0 0.07 0.10 16.03 o 7 7 0 37.83 19.18 18.68 o 8 7 0 118.44 172.11 31.95 o 9 7 0 11.82 17.43 65.83 o 0 8 0 225.06 207.91 24.02 o 1 8 0 92.69 71.41 13.04 o 2 8 0 4.35 1.49 11.05 o 3 8 0 116.47 98.37 14.91 o 4 8 0 43.05 66.75 17.40 o 5 8 0 559.60 590.73 49.12 o 6 8 0 186.21 189.06 42.32 o 7 8 0 1.92 6.92 20.55 o 8 8 0 24.37 1.24 25.78 o 1 9 0 714.41 701.25 36.93 o 2 9 0 259.30 317.34 22.57 o 3 9 0 1785.53 1877.43 79.43 o 4 9 0 145.09 168.24 30.55 o 5 9 0 714.09 724.61 42.34 o 6 9 0 4.43 17.49 20.63 o 7 9 0 13.72 52.81 27.72 o 8 9 0 22.10 -31.73 38.94 o 0 10 0 432.04 469.97 75.04 o 1 10 0 420.74 385.13 25.73 o 2 10 0 35.50 47.45 16.47 o 3 10 0 37.38 43.60 16.88 o 4 10 0 44.05 69.02 22.01 o 5 10 0 68.35 66.04 39.20 o 6 10 0 2.19 -22.22 23.69 o 7 10 0 1.57 5.72 26.20 o 1 11 0 301.24 327.82 26.63 o 2 11 0 51.48 53.97 18.25 o 3 11 0 183.70 237.44 47.31 o 4 11 0 27.58 33.90 22.95 o 5 11 0 61.44 96.11 28.75 o 6 11 0 6.34 28.98 28.12 o 0 12 0 22.11 14.63 47.71 o 1 12 0 972.55 928.17 53.62 o 2 12 0 8.01 14.25 19.31 o 3 12 0 108.84 105.39 27.11 o 4 12 0 80.67 38.66 26.88 o 5 12 0 200.89 189.92 33.14 o 1 13 0 35.54 34.79 22.87 o 2 13 0 0.49 21.01 23.01 o 3 13 0 134.42 143.43 30.69 o 4 13 0 149.14 130.26 32.64 o 0 14 0 45.94 87.75 37.00 o 1 14 0 65.08 64.97 29.72 o 2 14 0 17.02 17.53 29.90 o 3 14 0 71.19 119.17 57.13 o -9 0 1 115.10 112.09 37.86 o -7 0 1 514.48 474.39 48.09 o -5 0 1 1403.57 1480.17 96.61 o -3 0 1 354.17 397.97 17.25 o -1 0 1 2257.06 2435.71 104.48 o 1 0 1 699.24 693.25 30.24 o 3 0 1 123.86 97.96 15.54 o 5 0 1 13263.40 13775.49 471.84 o 7 0 1 1997.25 2026.61 97.71 o 9 0 1 19.02 51.84 41.04 o -10 1 1 85.88 116.02 32.65 o -9 1 1 6.78 -7.72 31.36 o -8 1 1 343.87 380.85 34.21 o -7 1 1 385.43 485.60 48.19 o -6 1 1 1413.51 1430.64 48.62 o -5 1 1 185.81 176.61 10.68 o -4 1 1 3024.01 2899.14 79.15 o -3 1 1 6789.56 6680.51 178.76 o -2 1 1 17087.91 16915.45 506.96 o -1 1 1 1545.70 1460.66 46.29 o 0 1 1 2323.05 2148.48 52.16 o 1 1 1 4412.12 4805.86 116.17 o 2 1 1 41.51 40.89 2.85 o 3 1 1 2584.51 2619.79 65.12 o 4 1 1 2744.60 2740.59 75.63 o 5 1 1 281.81 248.44 10.81 o 6 1 1 1112.91 1179.70 68.22 o 7 1 1 25.42 72.61 15.43 o 8 1 1 12.71 47.59 16.10 o 9 1 1 232.93 285.02 36.93 o 10 1 1 42.02 48.04 55.79 o -10 2 1 28.06 49.16 31.73 o -9 2 1 134.08 159.90 31.58 o -8 2 1 218.40 210.64 26.71 o -7 2 1 130.15 130.43 20.42 o -6 2 1 3032.91 3171.62 116.48 o -5 2 1 7.49 8.34 6.07 o -4 2 1 3260.13 3230.45 100.17 o -3 2 1 1414.73 1462.47 46.73 o -2 2 1 16522.32 17361.76 520.93 o -1 2 1 3104.12 3308.75 88.85 o 0 2 1 10346.67 10317.09 271.52 o 1 2 1 1009.28 980.39 25.15 o 2 2 1 13261.48 13631.89 358.24 o 3 2 1 99.53 100.47 5.33 o 4 2 1 720.25 747.98 21.71 o 5 2 1 64.56 64.89 8.33 o 6 2 1 703.64 740.05 27.02 o 7 2 1 437.82 443.99 24.19 o 8 2 1 78.04 108.24 18.27 o 9 2 1 52.54 76.92 59.63 o 10 2 1 42.66 36.82 32.94 o -10 3 1 11.08 13.45 30.93 o -9 3 1 40.14 40.30 29.33 o -8 3 1 695.74 647.09 59.84 o -7 3 1 14.36 27.11 19.04 o -6 3 1 15.10 10.90 10.32 o -5 3 1 411.26 388.81 26.02 o -4 3 1 22.17 22.55 5.86 o -3 3 1 3883.25 3607.07 111.33 o -2 3 1 18780.25 19094.36 573.43 o -1 3 1 4510.10 4435.90 135.67 o 0 3 1 14.23 32.91 3.26 o 1 3 1 4733.80 5347.49 142.00 o 2 3 1 2577.12 2526.30 62.89 o 3 3 1 4291.93 4356.06 107.16 o 4 3 1 408.57 369.57 13.17 o 5 3 1 665.04 623.32 23.07 o 6 3 1 53.73 69.76 11.90 o 7 3 1 65.56 76.22 14.37 o 8 3 1 122.47 124.36 25.06 o 9 3 1 283.67 342.28 39.22 o 10 3 1 68.34 89.15 36.08 o -10 4 1 2.70 13.55 43.68 o -9 4 1 9.72 -8.55 23.01 o -8 4 1 19.93 8.33 20.40 o -7 4 1 64.16 65.58 15.49 o -6 4 1 1606.24 1648.34 66.11 o -5 4 1 1330.88 1273.42 43.85 o -4 4 1 2722.24 2743.23 86.94 o -3 4 1 131.97 153.97 9.97 o -2 4 1 123.43 135.40 9.10 o -1 4 1 1260.73 1252.53 42.05 o 0 4 1 762.64 722.04 20.41 o 1 4 1 6256.88 6202.60 151.18 o 2 4 1 1174.10 1284.98 33.94 o 3 4 1 74.90 70.68 5.70 o 4 4 1 741.87 775.75 23.16 o 5 4 1 1213.76 1165.10 37.07 o 6 4 1 9.13 7.84 11.02 o 7 4 1 1578.58 1623.09 98.19 o 8 4 1 47.88 36.04 22.83 o 9 4 1 162.64 198.29 32.81 o -9 5 1 37.53 46.61 27.58 o -8 5 1 699.46 744.56 50.42 o -7 5 1 3.98 15.16 14.80 o -6 5 1 4.22 4.78 12.98 o -5 5 1 236.68 229.75 24.61 o -4 5 1 1815.88 1791.60 59.59 o -3 5 1 1427.07 1400.74 47.78 o -2 5 1 6811.45 6870.96 210.55 o -1 5 1 6235.27 6892.63 211.26 o 0 5 1 1485.62 1543.76 45.11 o 1 5 1 794.16 859.57 24.58 o 2 5 1 3644.30 3593.14 89.19 o 3 5 1 16.58 21.41 5.19 o 4 5 1 1373.91 1339.98 36.58 o 5 5 1 473.17 453.65 22.95 o 6 5 1 679.84 710.50 41.12 o 7 5 1 39.99 23.99 27.60 o 8 5 1 69.75 105.90 37.45 o 9 5 1 45.01 30.32 28.80 o -9 6 1 0.73 57.64 43.18 o -8 6 1 5.24 -13.96 18.46 o -7 6 1 11.04 26.97 17.41 o -6 6 1 2057.01 2171.62 85.90 o -5 6 1 344.85 345.89 23.84 o -4 6 1 47.09 38.16 9.81 o -3 6 1 38.29 36.53 9.85 o -2 6 1 1749.96 1743.51 59.22 o -1 6 1 3370.39 3588.53 99.34 o 0 6 1 1361.69 1222.94 42.03 o 1 6 1 1230.16 1215.10 41.63 o 2 6 1 35.40 39.00 5.66 o 3 6 1 46.01 45.86 8.56 o 4 6 1 1226.50 1150.05 42.45 o 5 6 1 3415.79 3512.02 112.24 o 6 6 1 1575.64 1585.06 66.56 o 7 6 1 172.96 166.63 22.12 o 8 6 1 204.93 226.01 38.20 o 9 6 1 36.23 25.46 47.80 o -9 7 1 167.19 224.07 60.58 o -8 7 1 6.12 -0.81 19.83 o -7 7 1 950.35 925.82 48.12 o -6 7 1 114.17 131.05 28.23 o -5 7 1 55.02 22.86 14.72 o -4 7 1 6.29 -1.93 9.54 o -3 7 1 1449.06 1448.70 52.32 o -2 7 1 33.68 57.35 11.23 o -1 7 1 5477.92 5544.39 173.17 o 0 7 1 1891.34 2190.44 64.11 o 1 7 1 7.16 5.29 9.04 o 2 7 1 855.40 813.97 33.62 o 3 7 1 1784.94 1901.45 65.52 o 4 7 1 578.01 585.44 32.63 o 5 7 1 18.01 10.60 14.93 o 6 7 1 176.03 189.49 22.70 o 7 7 1 113.26 110.00 22.38 o 8 7 1 128.56 161.13 46.46 o 9 7 1 104.00 64.98 45.78 o -8 8 1 47.42 51.74 30.56 o -7 8 1 705.50 674.07 41.86 o -6 8 1 272.79 287.24 27.63 o -5 8 1 2024.06 1949.87 80.77 o -4 8 1 62.74 49.98 13.20 o -3 8 1 567.79 541.37 34.19 o -2 8 1 572.67 595.41 28.85 o -1 8 1 733.11 755.80 32.98 o 0 8 1 568.16 554.64 26.93 o 1 8 1 141.79 131.19 19.75 o 2 8 1 400.24 406.20 23.08 o 3 8 1 1581.54 1544.32 56.50 o 4 8 1 601.04 637.39 58.53 o 5 8 1 69.64 92.05 20.00 o 6 8 1 208.42 193.92 42.58 o 7 8 1 10.12 40.59 37.16 o 8 8 1 55.87 54.26 30.33 o -8 9 1 2.02 5.36 66.68 o -7 9 1 29.89 31.09 30.49 o -6 9 1 5.21 -8.59 20.39 o -5 9 1 0.31 -4.05 18.89 o -4 9 1 119.30 152.70 22.21 o -3 9 1 30.51 21.86 14.85 o -2 9 1 158.89 164.53 18.34 o -1 9 1 270.65 258.75 20.64 o 0 9 1 422.04 407.53 24.21 o 1 9 1 10.52 15.58 12.67 o 2 9 1 2102.10 2117.64 74.25 o 3 9 1 33.44 18.27 14.29 o 4 9 1 1243.63 1280.83 59.90 o 5 9 1 115.06 103.21 21.85 o 6 9 1 0.36 -0.46 20.24 o 7 9 1 66.40 81.78 25.54 o 8 9 1 212.57 237.38 52.05 o -7 10 1 94.37 104.85 38.94 o -6 10 1 26.06 -8.66 22.68 o -5 10 1 687.08 628.16 56.22 o -4 10 1 17.12 -24.76 27.73 o -3 10 1 10.02 -11.51 15.82 o -2 10 1 253.76 236.46 21.82 o -1 10 1 12.92 31.18 15.34 o 0 10 1 388.26 393.69 28.82 o 1 10 1 507.40 533.97 30.84 o 2 10 1 81.69 58.24 16.68 o 3 10 1 633.95 615.95 58.31 o 4 10 1 34.08 41.86 21.04 o 5 10 1 4.68 -4.87 21.58 o 6 10 1 404.31 362.77 34.74 o 7 10 1 2.21 12.17 27.65 o -6 11 1 26.57 20.42 36.08 o -5 11 1 2.25 -5.90 23.83 o -4 11 1 29.23 47.46 22.99 o -3 11 1 702.74 711.32 66.29 o -2 11 1 104.55 96.32 19.47 o -1 11 1 1423.93 1401.91 56.63 o 0 11 1 239.45 255.86 38.19 o 1 11 1 0.39 -20.07 15.92 o 2 11 1 363.88 344.07 27.28 o 3 11 1 46.30 59.60 23.15 o 4 11 1 378.39 449.88 46.36 o 5 11 1 5.55 32.99 38.03 o 6 11 1 29.66 53.02 28.54 o -5 12 1 20.13 18.35 60.07 o -4 12 1 32.20 41.03 26.31 o -3 12 1 0.49 -9.15 22.58 o -2 12 1 28.60 2.39 19.36 o -1 12 1 20.56 31.78 19.42 o 0 12 1 125.04 175.91 32.57 o 1 12 1 299.81 308.61 36.47 o 2 12 1 2.07 10.19 19.04 o 3 12 1 11.78 8.32 23.17 o 4 12 1 135.11 128.48 29.89 o 5 12 1 436.41 475.64 41.84 o -4 13 1 0.77 -36.60 33.66 o -3 13 1 25.72 21.35 26.90 o -2 13 1 158.55 173.81 26.23 o -1 13 1 472.59 545.20 44.70 o 0 13 1 41.95 52.43 21.91 o 1 13 1 154.25 147.74 25.56 o 2 13 1 81.13 56.11 30.73 o 3 13 1 0.42 5.08 27.84 o 4 13 1 61.28 99.77 31.06 o -2 14 1 69.03 93.99 26.33 o -1 14 1 68.00 53.32 24.59 o 0 14 1 43.76 25.73 23.18 o 1 14 1 2.35 -26.09 38.61 o 2 14 1 92.85 56.19 30.72 o -10 0 2 85.60 138.47 45.95 o -8 0 2 216.52 229.83 39.92 o -6 0 2 1638.98 1481.64 102.44 o -4 0 2 3691.06 3396.35 148.15 o -2 0 2 4329.86 4696.71 201.10 o 0 0 2 98.47 125.41 20.54 o 2 0 2 2454.03 2206.88 77.76 o 4 0 2 1337.41 1463.58 54.69 o 6 0 2 832.34 842.79 48.14 o 8 0 2 262.96 342.21 35.81 o 10 0 2 164.22 282.76 59.26 o -10 1 2 57.25 39.37 29.90 o -9 1 2 174.61 213.16 31.63 o -8 1 2 224.55 316.46 40.92 o -7 1 2 303.45 313.18 27.74 o -6 1 2 177.58 201.79 18.74 o -5 1 2 656.69 640.53 24.17 o -4 1 2 31.57 18.92 5.16 o -3 1 2 2670.34 2744.68 84.68 o -2 1 2 16980.75 16797.11 503.46 o -1 1 2 9663.73 9692.30 233.21 o 0 1 2 5801.89 6117.76 147.36 o 1 1 2 690.36 755.00 19.69 o 2 1 2 2978.70 3094.22 83.15 o 3 1 2 14611.27 15138.02 364.78 o 4 1 2 47.09 83.80 5.73 o 5 1 2 2355.60 2357.26 74.56 o 6 1 2 352.54 359.51 20.85 o 7 1 2 121.79 150.43 20.90 o 8 1 2 103.63 155.30 25.27 o 9 1 2 33.80 52.44 20.49 o 10 1 2 28.04 29.44 62.33 o -10 2 2 63.54 89.78 33.52 o -9 2 2 10.49 17.86 24.55 o -8 2 2 5.21 32.29 19.28 o -7 2 2 390.05 343.43 34.44 o -6 2 2 84.03 93.64 10.07 o -5 2 2 3737.41 3652.70 113.66 o -4 2 2 21.60 42.33 7.84 o -3 2 2 375.04 408.24 15.78 o -2 2 2 33560.71 33371.62 883.01 o -1 2 2 22335.09 21346.66 564.73 o 0 2 2 1324.92 1422.30 35.75 o 1 2 2 25210.20 24186.37 579.82 o 2 2 2 96.32 120.85 5.25 o 3 2 2 6303.77 6237.95 186.94 o 4 2 2 2099.72 2277.37 64.10 o 5 2 2 447.03 433.60 19.98 o 6 2 2 270.97 261.89 17.88 o 7 2 2 1008.01 1131.34 51.69 o 8 2 2 20.92 15.20 16.55 o 9 2 2 344.93 415.95 35.43 o 10 2 2 4.30 -10.84 44.33 o -10 3 2 0.37 -56.65 46.05 o -9 3 2 147.86 161.90 27.73 o -8 3 2 523.33 515.30 37.92 o -7 3 2 635.45 635.68 33.32 o -6 3 2 1066.59 1048.45 59.22 o -5 3 2 531.39 506.54 21.32 o -4 3 2 28.82 34.27 6.49 o -3 3 2 597.53 710.94 25.22 o -2 3 2 2056.30 1935.46 53.56 o -1 3 2 309.05 280.21 11.96 o 0 3 2 931.94 853.03 24.77 o 1 3 2 15.02 26.01 4.69 o 2 3 2 327.24 326.22 11.15 o 3 3 2 111.32 130.74 10.63 o 4 3 2 3697.25 3706.29 101.35 o 5 3 2 40.24 38.26 8.97 o 6 3 2 4.26 -0.58 8.70 o 7 3 2 295.06 306.74 21.84 o 8 3 2 143.86 163.65 28.40 o 9 3 2 278.64 393.42 53.28 o -10 4 2 34.31 30.88 37.32 o -9 4 2 82.51 68.75 26.20 o -8 4 2 582.54 578.32 63.56 o -7 4 2 561.57 550.29 30.84 o -6 4 2 1187.00 1275.96 53.56 o -5 4 2 212.65 220.94 14.49 o -4 4 2 1917.53 1796.08 58.93 o -3 4 2 203.16 219.91 10.09 o -2 4 2 563.90 632.32 23.91 o -1 4 2 4327.14 4655.10 139.80 o 0 4 2 12453.16 12428.81 299.65 o 1 4 2 6508.35 6733.50 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