#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014400.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_2014400_Fobs loop_ _publ_author_name 'Wardell, Solange M. S. V.' 'de Lima Ferreira, Marcelle' 'de Souza, Marcus V. N.' 'Wardell, James L.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; 2,4-Difluorobenzaldehyde benzoylhydrazone and 2,4-dichlorobenzaldehyde benzoylhydrazone are isostructural at 120K with Z' = 2: complex sheets built from N---H···O, C---H···O and C---H···\p(arene) hydrogen bonds ; _journal_coeditor_code SK1895 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o118 _journal_page_last o121 _journal_volume 62 _journal_year 2006 _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 104.732 _cell_angle_gamma 90.000 _cell_length_a 10.5093 _cell_length_b 17.6499 _cell_length_c 14.7982 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file sk1895IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0856' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.05 _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 0 121.18 194.16 10.68 o 4 0 0 1517.95 1070.78 32.37 o 6 0 0 305.96 464.80 24.44 o 8 0 0 1739.23 1583.26 73.38 o 10 0 0 649.09 671.75 52.50 o 12 0 0 1817.92 2036.81 146.90 o 2 1 0 528.88 257.27 8.09 o 3 1 0 5241.64 5219.66 68.72 o 4 1 0 1541.77 1624.16 32.31 o 5 1 0 0.80 17.31 9.20 o 6 1 0 2143.88 1954.81 71.48 o 7 1 0 307.49 361.17 22.20 o 8 1 0 85.22 89.80 16.16 o 9 1 0 280.50 263.92 22.40 o 10 1 0 1.02 35.41 19.71 o 11 1 0 180.65 165.64 24.88 o 12 1 0 129.79 58.07 35.56 o 13 1 0 346.18 135.03 61.95 o 1 2 0 84.22 148.42 6.80 o 2 2 0 3291.22 3467.40 50.48 o 3 2 0 25.98 3.81 9.31 o 4 2 0 2968.48 2369.83 42.58 o 5 2 0 855.29 947.68 27.76 o 6 2 0 426.95 451.31 24.10 o 7 2 0 250.19 209.23 18.10 o 8 2 0 218.65 271.63 18.62 o 9 2 0 62.45 64.75 15.96 o 10 2 0 66.34 91.99 22.21 o 11 2 0 58.71 27.16 27.94 o 12 2 0 27.38 75.10 44.01 o 13 2 0 6.72 -78.44 78.44 o 1 3 0 1847.61 2026.06 33.80 o 2 3 0 13072.74 11236.58 143.67 o 3 3 0 2567.19 2403.42 41.39 o 4 3 0 2662.82 2788.67 45.93 o 5 3 0 61.68 32.67 10.33 o 6 3 0 8573.21 8616.83 129.15 o 7 3 0 1051.57 1150.30 43.29 o 8 3 0 961.18 915.35 29.17 o 9 3 0 252.66 210.87 20.05 o 10 3 0 500.50 574.19 35.15 o 11 3 0 39.76 34.78 24.10 o 12 3 0 670.38 827.20 69.64 o 13 3 0 4.96 -30.63 55.11 o 0 4 0 22108.65 17824.10 319.40 o 1 4 0 20456.86 20930.18 243.44 o 2 4 0 57.29 113.18 10.65 o 3 4 0 0.02 11.85 9.19 o 4 4 0 26.37 97.01 12.94 o 5 4 0 4267.35 4795.57 74.90 o 6 4 0 364.71 412.09 18.55 o 7 4 0 73.48 95.89 17.81 o 8 4 0 1768.68 1776.79 42.99 o 9 4 0 145.12 120.93 18.93 o 10 4 0 31.01 45.40 21.74 o 11 4 0 1.53 21.32 28.69 o 12 4 0 91.28 124.25 46.02 o 1 5 0 36595.48 35872.89 427.52 o 2 5 0 15308.82 14152.88 188.61 o 3 5 0 988.84 1124.03 46.84 o 4 5 0 81.68 186.64 14.00 o 5 5 0 459.90 416.46 18.23 o 6 5 0 1309.38 1507.99 35.02 o 7 5 0 833.58 767.22 24.47 o 8 5 0 83.87 119.85 17.05 o 9 5 0 66.52 55.83 19.85 o 10 5 0 260.85 240.42 32.91 o 11 5 0 71.80 100.39 26.01 o 12 5 0 39.07 -39.13 41.09 o 0 6 0 3966.82 3402.36 81.68 o 1 6 0 115.42 191.09 17.79 o 2 6 0 2790.39 2908.83 46.17 o 3 6 0 86.70 191.71 18.18 o 4 6 0 6423.43 6146.11 98.99 o 5 6 0 0.60 23.67 11.59 o 6 6 0 1266.57 1238.84 32.35 o 7 6 0 6.52 9.11 13.03 o 8 6 0 992.26 1099.75 41.17 o 9 6 0 7.36 12.17 18.18 o 10 6 0 154.66 202.54 30.35 o 11 6 0 623.38 587.39 50.74 o 12 6 0 5.88 72.35 50.51 o 1 7 0 216.55 208.48 16.79 o 2 7 0 1333.18 1458.49 28.17 o 3 7 0 661.16 745.97 23.90 o 4 7 0 881.44 927.63 30.37 o 5 7 0 133.39 127.89 12.88 o 6 7 0 373.32 407.05 22.41 o 7 7 0 776.96 793.54 30.69 o 8 7 0 38.08 42.93 14.76 o 9 7 0 23.76 33.57 18.16 o 10 7 0 370.45 291.86 30.60 o 11 7 0 78.72 48.20 36.00 o 12 7 0 77.04 43.57 62.44 o 0 8 0 4513.76 4556.22 112.25 o 1 8 0 1.65 14.20 8.75 o 2 8 0 2851.37 3093.94 48.21 o 3 8 0 236.40 218.11 13.12 o 4 8 0 858.42 1005.17 26.54 o 5 8 0 2361.38 2498.55 63.24 o 6 8 0 0.36 13.83 12.63 o 7 8 0 3083.46 3045.69 62.09 o 8 8 0 934.24 1003.90 34.02 o 9 8 0 199.17 197.87 30.53 o 10 8 0 32.35 45.15 27.20 o 11 8 0 36.86 72.38 34.23 o 12 8 0 11.98 13.00 59.82 o 1 9 0 5213.94 5337.63 79.72 o 2 9 0 444.29 472.47 19.37 o 3 9 0 730.96 878.70 28.97 o 4 9 0 997.52 1006.83 31.04 o 5 9 0 36.43 65.65 14.11 o 6 9 0 717.22 714.99 29.34 o 7 9 0 115.84 157.86 17.53 o 8 9 0 13.81 -7.55 14.43 o 9 9 0 63.25 63.00 19.42 o 10 9 0 106.78 67.97 27.88 o 11 9 0 21.17 11.72 40.28 o 12 9 0 120.28 31.07 83.12 o 0 10 0 38.49 82.15 27.52 o 1 10 0 718.76 800.76 23.87 o 2 10 0 1729.51 1684.40 42.38 o 3 10 0 489.82 513.76 23.11 o 4 10 0 801.15 766.89 25.00 o 5 10 0 1512.45 1606.46 38.94 o 6 10 0 13.40 69.56 18.44 o 7 10 0 6.04 30.67 16.77 o 8 10 0 298.42 215.31 21.79 o 9 10 0 319.80 335.30 28.43 o 10 10 0 58.06 71.55 36.27 o 11 10 0 85.87 85.54 63.99 o 1 11 0 75.35 76.26 22.40 o 2 11 0 647.32 674.58 26.85 o 3 11 0 1665.59 1713.92 42.59 o 4 11 0 619.05 587.77 21.92 o 5 11 0 11.38 0.62 12.29 o 6 11 0 20.59 26.55 16.87 o 7 11 0 221.03 250.20 22.13 o 8 11 0 23.99 48.66 19.97 o 9 11 0 105.00 38.16 21.80 o 10 11 0 73.32 38.76 59.70 o 11 11 0 106.17 34.65 133.71 o 0 12 0 532.84 747.11 76.66 o 1 12 0 64.13 47.36 16.65 o 2 12 0 81.05 64.50 14.22 o 3 12 0 485.07 609.53 32.36 o 4 12 0 49.75 34.53 14.04 o 5 12 0 282.82 270.67 26.10 o 6 12 0 91.73 53.45 16.15 o 7 12 0 722.57 682.73 51.06 o 8 12 0 111.22 122.00 30.80 o 9 12 0 50.49 86.78 27.50 o 10 12 0 29.76 46.55 43.11 o 11 12 0 88.20 133.69 95.29 o 1 13 0 300.17 265.05 25.60 o 2 13 0 936.95 868.06 40.01 o 3 13 0 278.88 247.27 20.51 o 4 13 0 3264.06 3351.25 83.98 o 5 13 0 43.52 69.25 19.01 o 6 13 0 1787.24 1850.98 53.31 o 7 13 0 178.55 92.79 24.35 o 8 13 0 742.64 767.99 65.04 o 9 13 0 79.03 156.64 37.39 o 10 13 0 43.40 13.36 66.90 o 0 14 0 1.11 29.64 30.01 o 1 14 0 430.27 483.62 39.99 o 2 14 0 473.56 458.70 27.43 o 3 14 0 274.42 302.02 29.81 o 4 14 0 343.15 335.11 25.84 o 5 14 0 1.04 -13.91 17.30 o 6 14 0 399.85 347.63 37.50 o 7 14 0 16.54 15.06 22.72 o 8 14 0 14.08 10.68 31.11 o 9 14 0 61.78 50.49 36.05 o 10 14 0 23.65 0.47 71.05 o 1 15 0 1002.51 1045.97 74.82 o 2 15 0 2628.49 2873.59 80.32 o 3 15 0 387.38 413.72 27.15 o 4 15 0 721.35 677.95 34.14 o 5 15 0 3.33 4.28 24.96 o 6 15 0 208.33 221.99 31.69 o 7 15 0 85.06 89.77 29.66 o 8 15 0 164.80 100.33 39.25 o 9 15 0 7.49 104.03 58.97 o 0 16 0 2458.50 2438.08 106.44 o 1 16 0 509.78 479.11 45.93 o 2 16 0 156.30 179.03 27.16 o 3 16 0 231.71 254.09 40.66 o 4 16 0 147.63 133.69 27.21 o 5 16 0 6.79 19.61 29.53 o 6 16 0 27.19 28.96 28.02 o 7 16 0 3.26 31.61 32.32 o 8 16 0 53.94 71.63 57.00 o 9 16 0 30.35 -52.97 77.08 o 1 17 0 273.30 273.43 37.61 o 2 17 0 29.65 33.95 28.59 o 3 17 0 0.59 23.48 35.45 o 4 17 0 18.28 37.01 23.53 o 5 17 0 46.05 -1.18 30.13 o 6 17 0 95.00 109.75 34.88 o 7 17 0 31.68 89.51 52.75 o 8 17 0 52.70 39.87 48.30 o 0 18 0 367.66 395.80 83.54 o 1 18 0 0.41 -10.31 24.60 o 2 18 0 210.42 218.03 40.94 o 3 18 0 132.69 126.50 39.94 o 4 18 0 30.98 24.66 30.69 o 5 18 0 655.83 691.66 50.10 o 6 18 0 150.31 28.35 47.10 o 7 18 0 103.93 49.07 55.68 o 8 18 0 94.85 37.67 96.42 o 1 19 0 64.71 55.70 39.99 o 2 19 0 2.28 10.00 36.17 o 3 19 0 21.44 62.92 42.54 o 4 19 0 202.76 128.62 41.97 o 5 19 0 559.02 578.84 63.87 o 6 19 0 17.70 12.24 50.11 o 7 19 0 132.95 -30.10 72.55 o 0 20 0 178.45 188.11 116.63 o 1 20 0 0.74 19.98 41.20 o 2 20 0 95.43 73.63 48.90 o 3 20 0 1.07 111.82 49.29 o 4 20 0 32.96 -27.27 44.78 o 5 20 0 76.46 60.74 45.92 o 6 20 0 20.58 -33.61 58.47 o 1 21 0 383.14 418.20 70.77 o 2 21 0 13.82 12.57 46.70 o 3 21 0 51.90 50.28 53.37 o 4 21 0 67.52 132.14 71.81 o 5 21 0 303.24 266.84 67.64 o 0 22 0 0.01 -22.57 79.00 o 1 22 0 2.48 -8.85 42.52 o 2 22 0 23.84 57.41 48.91 o 3 22 0 13.09 48.82 95.03 o -13 0 1 294.13 252.67 67.54 o -11 0 1 323.41 375.71 59.57 o -9 0 1 82.12 153.49 39.20 o -7 0 1 743.62 651.76 32.23 o -5 0 1 1987.78 2056.46 70.59 o -3 0 1 12613.58 12283.89 232.74 o 3 0 1 34.93 91.68 10.58 o 5 0 1 12.03 4.57 12.04 o 7 0 1 315.93 366.12 23.91 o 9 0 1 475.35 514.31 59.84 o 11 0 1 922.70 824.59 106.08 o -13 1 1 94.91 51.47 42.85 o -12 1 1 624.82 568.85 54.17 o -11 1 1 133.51 111.05 27.84 o -10 1 1 35.96 9.37 17.95 o -9 1 1 1153.77 1090.64 44.06 o -8 1 1 6.49 3.45 11.42 o -7 1 1 1924.82 1953.17 62.24 o -6 1 1 5411.58 5306.52 81.49 o -5 1 1 1368.28 1848.94 44.71 o -4 1 1 4761.99 4502.65 67.19 o -3 1 1 0.36 15.59 7.82 o -2 1 1 13884.61 13481.58 174.93 o 1 1 1 792.13 655.06 11.67 o 2 1 1 398.93 407.96 13.34 o 3 1 1 15916.00 15213.23 160.84 o 4 1 1 5701.35 5894.98 86.97 o 5 1 1 118.26 152.12 10.46 o 6 1 1 410.11 402.41 18.33 o 7 1 1 6493.79 6601.02 99.71 o 8 1 1 2225.70 2268.11 60.34 o 9 1 1 1147.06 1253.43 52.00 o 10 1 1 384.73 386.01 29.86 o 11 1 1 7.41 17.17 29.72 o 12 1 1 8.68 20.48 29.87 o -13 2 1 143.05 -63.34 63.34 o -12 2 1 17.25 18.85 35.02 o -11 2 1 450.76 391.67 32.24 o -10 2 1 311.23 376.77 33.03 o -9 2 1 771.47 663.85 35.54 o -8 2 1 234.81 214.90 18.88 o -7 2 1 1052.90 1021.24 43.80 o -6 2 1 40.52 112.68 21.33 o -5 2 1 282.79 379.89 25.60 o -4 2 1 195.34 179.92 13.38 o -3 2 1 10.14 58.18 11.02 o -2 2 1 1694.28 1617.89 29.26 o -1 2 1 556.86 676.78 14.69 o 1 2 1 3468.48 3877.29 45.29 o 2 2 1 2672.89 3097.18 50.71 o 3 2 1 202.26 276.12 10.58 o 4 2 1 3.56 18.44 8.77 o 5 2 1 4155.42 4024.12 56.19 o 6 2 1 46.74 44.64 10.41 o 7 2 1 1.91 70.70 12.58 o 8 2 1 347.27 372.10 19.04 o 9 2 1 508.57 494.22 24.75 o 10 2 1 34.19 35.65 21.20 o 11 2 1 212.01 147.69 28.79 o 12 2 1 46.40 31.32 36.10 o -13 3 1 15.17 -59.78 110.98 o -12 3 1 42.07 -13.62 42.93 o -11 3 1 303.52 246.64 31.45 o -10 3 1 117.20 207.00 24.30 o -9 3 1 102.10 121.16 18.58 o -8 3 1 247.82 221.18 40.85 o -7 3 1 0.98 20.85 16.71 o -6 3 1 1052.18 1238.68 40.26 o -5 3 1 1005.50 971.31 25.22 o -4 3 1 584.59 685.76 19.47 o -3 3 1 5554.57 5515.71 83.69 o -2 3 1 3913.81 3605.63 56.82 o -1 3 1 4893.18 4188.23 66.60 o 0 3 1 4369.42 4453.10 65.46 o 1 3 1 319.65 511.06 10.15 o 2 3 1 1663.07 1853.48 29.03 o 3 3 1 2979.74 2700.03 58.44 o 4 3 1 928.34 993.01 20.75 o 5 3 1 763.13 760.34 22.97 o 6 3 1 4.41 46.37 13.87 o 7 3 1 1794.46 1757.22 39.37 o 8 3 1 907.03 942.46 35.26 o 9 3 1 166.43 145.55 18.21 o 10 3 1 19.11 13.73 19.86 o 11 3 1 94.30 108.40 31.86 o 12 3 1 98.81 72.68 65.08 o -13 4 1 82.90 -22.80 49.04 o -12 4 1 356.07 433.67 67.99 o -11 4 1 262.27 328.43 33.48 o -10 4 1 1.20 -13.92 17.13 o -9 4 1 21.70 64.15 16.17 o -8 4 1 1038.63 1094.14 51.65 o -7 4 1 137.46 146.56 17.17 o -6 4 1 664.48 702.37 22.59 o -5 4 1 5046.46 5032.85 74.85 o -4 4 1 3308.57 3443.43 79.02 o -3 4 1 1614.19 1556.51 37.33 o -2 4 1 17654.05 17436.48 226.81 o -1 4 1 11646.79 12231.63 170.53 o 0 4 1 3215.38 2872.61 41.32 o 1 4 1 4641.15 5242.41 62.61 o 2 4 1 16865.39 15454.06 180.58 o 3 4 1 1329.63 1422.03 31.91 o 4 4 1 190.71 207.04 11.91 o 5 4 1 8803.54 9197.70 118.53 o 6 4 1 298.07 241.37 14.99 o 7 4 1 323.35 357.54 25.82 o 8 4 1 8.09 -9.40 13.28 o 9 4 1 58.29 84.95 17.77 o 10 4 1 459.87 497.66 33.34 o 11 4 1 298.66 250.29 30.39 o 12 4 1 6.67 126.99 133.56 o -13 5 1 28.35 53.61 61.23 o -12 5 1 0.96 27.97 38.75 o -11 5 1 20.40 17.33 28.61 o -10 5 1 291.93 241.64 25.89 o -9 5 1 119.70 64.05 21.32 o -8 5 1 108.00 193.10 23.99 o -7 5 1 221.92 232.56 18.03 o -6 5 1 4550.94 4637.46 79.14 o -5 5 1 6.34 15.15 9.11 o -4 5 1 1415.61 1268.30 31.46 o -3 5 1 46.72 40.01 11.62 o -2 5 1 280.99 262.32 17.05 o -1 5 1 62855.08 59652.85 749.71 o 0 5 1 5547.72 5434.34 75.00 o 1 5 1 4151.79 4335.12 64.28 o 2 5 1 2591.30 2916.91 55.37 o 3 5 1 1987.47 2344.65 37.67 o 4 5 1 2062.23 2353.26 42.93 o 5 5 1 842.81 944.97 24.10 o 6 5 1 125.90 154.89 13.44 o 7 5 1 727.45 685.00 25.35 o 8 5 1 1391.67 1531.10 40.62 o 9 5 1 532.00 528.94 29.40 o 10 5 1 29.53 18.77 19.37 o 11 5 1 57.49 53.11 32.61 o 12 5 1 6.36 13.00 47.72 o -12 6 1 60.50 -3.07 59.06 o -11 6 1 0.71 10.54 29.44 o -10 6 1 55.02 61.49 29.33 o -9 6 1 21.98 50.92 18.45 o -8 6 1 1847.77 2039.88 59.69 o -7 6 1 945.27 935.92 30.10 o -6 6 1 7.87 19.29 12.26 o -5 6 1 1149.12 992.45 44.26 o -4 6 1 7863.73 8506.11 129.54 o -3 6 1 5794.93 6182.29 95.96 o -2 6 1 354.91 294.16 18.20 o -1 6 1 1575.33 1737.50 37.14 o 0 6 1 158.87 103.74 10.85 o 1 6 1 1267.94 1200.58 27.87 o 2 6 1 109.58 188.70 14.38 o 3 6 1 3058.64 2818.71 44.81 o 4 6 1 166.08 134.92 12.21 o 5 6 1 183.43 192.05 21.58 o 6 6 1 3159.68 3201.01 59.45 o 7 6 1 586.82 614.09 30.47 o 8 6 1 880.86 711.48 41.01 o 9 6 1 252.03 261.80 21.77 o 10 6 1 142.49 93.34 23.13 o 11 6 1 330.15 331.12 60.02 o 12 6 1 0.44 11.61 54.44 o -12 7 1 35.67 77.48 52.72 o -11 7 1 56.40 43.17 32.06 o -10 7 1 1289.63 1446.85 84.16 o -9 7 1 413.82 478.08 31.21 o -8 7 1 1571.33 1488.12 43.04 o -7 7 1 568.51 615.10 31.85 o -6 7 1 1377.23 1362.04 38.86 o -5 7 1 2074.33 2090.25 55.46 o -4 7 1 2469.39 2486.69 51.81 o -3 7 1 660.57 815.77 28.26 o -2 7 1 617.72 564.51 28.08 o -1 7 1 2361.54 2008.49 39.27 o 0 7 1 1976.19 1726.98 46.75 o 1 7 1 1423.15 1513.25 30.61 o 2 7 1 0.37 41.90 14.06 o 3 7 1 96.51 62.19 9.81 o 4 7 1 1880.55 1937.74 41.83 o 5 7 1 723.01 643.85 28.91 o 6 7 1 185.13 229.57 16.20 o 7 7 1 74.93 89.19 15.72 o 8 7 1 740.72 801.43 29.73 o 9 7 1 101.40 84.94 23.60 o 10 7 1 16.62 -4.60 23.54 o 11 7 1 50.09 83.55 35.82 o 12 7 1 537.56 646.39 130.19 o -12 8 1 351.39 313.94 72.37 o -11 8 1 241.61 165.87 41.15 o -10 8 1 15.92 13.10 26.28 o -9 8 1 2.26 46.95 20.16 o -8 8 1 388.19 441.40 32.77 o -7 8 1 43.64 21.93 14.41 o -6 8 1 4.05 8.95 16.71 o -5 8 1 250.88 267.65 27.19 o -4 8 1 51.18 82.64 16.86 o -3 8 1 2065.47 2044.42 50.51 o -2 8 1 3869.75 4142.06 68.84 o -1 8 1 1.95 20.43 10.85 o 0 8 1 6441.08 6042.71 103.22 o 1 8 1 210.41 236.93 13.83 o 2 8 1 0.78 46.29 10.99 o 3 8 1 620.65 576.72 21.44 o 4 8 1 148.51 170.91 12.63 o 5 8 1 154.21 133.10 13.43 o 6 8 1 215.86 239.64 18.04 o 7 8 1 59.59 57.38 15.64 o 8 8 1 22.90 18.25 14.92 o 9 8 1 4.40 46.04 19.94 o 10 8 1 27.46 39.30 24.71 o 11 8 1 406.06 292.86 65.76 o 12 8 1 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