#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013210.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_2013210_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; A chain of edge-fused rings generated by the combination of an N---H···O hydrogen bond and an iodo--nitro interaction in 2-iodobenzaldehyde 4-nitrophenylhydrazone versus disordered and effectively isolated molecules in 2-iodobenzaldehyde 2,4-dinitrophenylhydrazone ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o98 _journal_page_last o101 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.876 _cell_angle_beta 83.679 _cell_angle_gamma 63.151 _cell_length_a 7.8890 _cell_length_b 8.1405 _cell_length_c 12.1760 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.7716 _[local]_cod_data_source_file sk1609IIIsup3.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' s458' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.27 _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' 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 2340.37 2265.62 128.39 o 2 0 0 7222.33 6940.79 322.58 o 3 0 0 1294.01 1348.84 71.62 o 4 0 0 1832.53 1954.99 187.94 o 5 0 0 512.40 499.71 29.30 o 6 0 0 30.82 19.50 12.73 o 7 0 0 37.02 7.79 23.36 o 8 0 0 9.80 24.91 31.04 o -8 1 0 22.03 -31.37 46.98 o -7 1 0 110.18 77.96 25.92 o -6 1 0 180.83 170.75 31.10 o -5 1 0 1240.48 1468.16 112.30 o -4 1 0 3053.23 3396.23 209.41 o -3 1 0 2706.33 2741.09 130.94 o -2 1 0 4214.57 4069.04 298.31 o -1 1 0 7199.57 6298.08 317.21 o 0 1 0 1585.66 795.76 430.47 o 1 1 0 4293.69 4228.89 138.79 o 2 1 0 6757.89 6733.50 205.14 o 3 1 0 2649.98 2814.89 80.61 o 4 1 0 299.73 313.71 18.11 o 5 1 0 191.74 193.19 19.64 o 6 1 0 155.74 213.72 46.85 o 7 1 0 6.77 15.62 18.01 o 8 1 0 28.33 43.65 26.02 o -6 2 0 206.99 232.56 46.46 o -5 2 0 571.70 490.62 60.57 o -4 2 0 814.71 789.58 63.61 o -3 2 0 3284.36 3427.01 296.48 o -2 2 0 2884.57 2695.77 121.86 o -1 2 0 698.22 621.76 29.50 o 0 2 0 10230.85 9434.93 365.77 o 1 2 0 150.11 181.13 8.87 o 2 2 0 84.94 88.03 7.81 o 3 2 0 71.03 71.20 7.81 o 4 2 0 147.41 167.23 9.02 o 5 2 0 273.27 324.30 18.11 o 6 2 0 989.94 1210.77 52.83 o 7 2 0 54.77 106.37 18.06 o 8 2 0 373.59 420.92 40.55 o -7 3 0 29.57 78.48 47.12 o -6 3 0 38.88 -12.48 26.00 o -5 3 0 320.62 304.38 38.16 o -4 3 0 499.16 437.11 32.17 o -3 3 0 70.23 78.45 38.78 o -2 3 0 825.36 751.04 44.27 o -1 3 0 866.65 756.69 35.37 o 0 3 0 1997.80 1852.35 63.12 o 1 3 0 1645.79 1739.17 57.57 o 2 3 0 137.68 152.59 7.81 o 3 3 0 860.36 812.14 20.50 o 4 3 0 162.23 141.57 7.81 o 5 3 0 820.53 856.26 29.34 o 6 3 0 367.14 421.38 37.50 o 7 3 0 977.80 1052.49 56.95 o 8 3 0 294.05 303.36 37.68 o 9 3 0 350.71 216.15 180.85 o -6 4 0 116.06 111.57 23.97 o -5 4 0 23.21 10.38 18.01 o -4 4 0 177.83 166.92 18.03 o -3 4 0 97.46 84.57 8.66 o -2 4 0 239.36 201.23 18.06 o -1 4 0 16.20 19.60 7.84 o 0 4 0 8.53 15.65 7.84 o 1 4 0 252.78 261.50 8.69 o 2 4 0 380.82 382.45 20.31 o 3 4 0 1142.93 1127.39 26.54 o 4 4 0 2661.23 2724.69 75.22 o 5 4 0 2281.20 2374.01 61.46 o 6 4 0 2414.77 2648.72 83.50 o 7 4 0 117.11 170.90 20.02 o 8 4 0 740.13 750.86 60.32 o 9 4 0 190.95 189.12 47.25 o 10 4 0 59.50 63.00 63.00 o -5 5 0 51.23 70.41 39.18 o -4 5 0 16.49 31.24 18.03 o -3 5 0 6.49 -13.97 13.97 o -2 5 0 2.55 0.00 8.97 o -1 5 0 18.51 23.43 7.81 o 0 5 0 456.65 517.10 29.45 o 1 5 0 513.18 549.94 27.46 o 2 5 0 1441.58 1565.36 47.67 o 3 5 0 860.22 875.84 24.87 o 4 5 0 3107.73 3273.34 85.44 o 5 5 0 2052.15 2100.19 57.61 o 6 5 0 1444.16 1333.44 52.39 o 7 5 0 2287.03 2316.63 101.70 o 8 5 0 661.42 652.12 60.26 o 9 5 0 217.51 204.61 47.25 o 10 5 0 42.04 -63.00 63.00 o -4 6 0 0.30 15.62 33.22 o -3 6 0 6.69 -18.06 18.06 o -2 6 0 58.89 46.69 11.19 o -1 6 0 312.32 330.83 37.17 o 0 6 0 408.77 500.17 37.14 o 1 6 0 1541.22 1596.53 55.71 o 2 6 0 1358.52 1442.89 45.88 o 3 6 0 3844.97 4271.47 132.10 o 4 6 0 1967.77 2131.70 70.94 o 5 6 0 1871.60 1977.32 66.54 o 6 6 0 477.53 412.99 24.82 o 7 6 0 217.85 171.68 20.45 o 8 6 0 342.52 328.89 33.22 o 9 6 0 203.84 188.33 47.12 o 10 6 0 10.79 -15.75 78.61 o -3 7 0 78.75 78.29 28.04 o -2 7 0 31.20 41.01 19.96 o -1 7 0 139.66 174.35 25.77 o 0 7 0 473.38 509.89 32.78 o 1 7 0 1057.94 1042.07 45.24 o 2 7 0 637.34 688.42 31.67 o 3 7 0 747.18 777.73 46.66 o 4 7 0 1701.27 1698.80 69.69 o 5 7 0 1126.26 1182.02 53.82 o 6 7 0 405.98 371.56 27.89 o 7 7 0 267.41 263.27 38.98 o 8 7 0 54.39 15.62 33.13 o 9 7 0 0.49 46.98 31.24 o -2 8 0 73.81 219.57 62.73 o -1 8 0 172.66 188.17 33.04 o 0 8 0 166.99 183.01 27.00 o 1 8 0 105.37 116.33 22.57 o 2 8 0 523.31 562.36 37.82 o 3 8 0 256.19 217.79 22.62 o 4 8 0 345.91 397.07 29.21 o 5 8 0 100.24 81.80 19.93 o 6 8 0 29.76 -15.63 29.48 o 7 8 0 10.50 0.00 21.99 o 8 8 0 26.11 31.19 33.08 o 9 8 0 51.40 46.85 33.13 o 0 9 0 100.03 116.88 33.04 o 1 9 0 257.18 281.12 54.27 o 2 9 0 21.38 8.88 23.61 o 3 9 0 44.88 25.42 16.75 o 4 9 0 17.31 3.92 30.22 o 5 9 0 2.12 3.10 25.77 o 6 9 0 31.29 38.85 38.85 o 7 9 0 20.03 38.91 33.04 o 8 9 0 107.57 68.97 37.39 o 2 10 0 9.98 -7.74 32.85 o 3 10 0 1.91 2.20 36.98 o 4 10 0 6.11 4.30 77.04 o 5 10 0 34.34 15.42 32.76 o 6 10 0 78.90 54.20 43.80 o 7 10 0 144.50 100.94 39.94 o -6 -10 1 2.53 31.02 43.94 o -5 -10 1 53.83 35.40 37.17 o -4 -10 1 118.05 154.91 54.14 o -3 -10 1 131.84 169.70 43.62 o -2 -10 1 67.15 46.33 43.66 o -8 -9 1 35.78 20.08 37.48 o -7 -9 1 163.92 203.97 44.08 o -6 -9 1 170.75 155.78 44.08 o -5 -9 1 610.74 497.44 48.56 o -4 -9 1 372.85 257.09 201.52 o -3 -9 1 215.12 233.15 26.43 o -2 -9 1 208.02 226.08 69.36 o -1 -9 1 179.95 257.17 37.07 o 0 -9 1 70.84 97.40 37.17 o -9 -8 1 112.44 116.34 62.54 o -8 -8 1 223.74 242.20 44.17 o -7 -8 1 403.05 327.65 44.17 o -6 -8 1 519.93 546.92 70.28 o -5 -8 1 471.73 458.63 32.13 o -4 -8 1 1306.72 1363.01 80.20 o -3 -8 1 666.99 663.42 47.54 o -2 -8 1 606.21 650.99 55.27 o -1 -8 1 105.98 131.18 32.76 o 0 -8 1 199.62 282.91 52.79 o 1 -8 1 10.34 77.50 32.85 o 2 -8 1 3.45 -15.55 46.66 o -9 -7 1 316.56 233.34 54.86 o -8 -7 1 812.57 754.78 71.24 o -7 -7 1 964.82 991.06 93.77 o -6 -7 1 586.12 561.45 32.74 o -5 -7 1 1316.03 1141.55 50.38 o -4 -7 1 496.87 476.89 27.13 o -3 -7 1 759.61 823.82 34.62 o -2 -7 1 310.69 340.48 23.46 o -1 -7 1 137.07 155.84 15.62 o 0 -7 1 58.16 77.72 17.96 o 1 -7 1 1.13 15.49 21.90 o 2 -7 1 10.47 5.84 19.90 o 3 -7 1 0.43 15.62 33.04 o -9 -6 1 225.78 251.33 62.87 o -8 -6 1 290.26 290.19 33.22 o -7 -6 1 851.69 900.13 45.14 o -6 -6 1 2443.83 2504.24 94.42 o -5 -6 1 1110.68 1022.07 41.69 o -4 -6 1 1039.85 1018.20 39.11 o -3 -6 1 228.68 216.56 15.65 o -2 -6 1 49.52 46.95 8.69 o -1 -6 1 100.63 108.03 9.88 o 0 -6 1 21.14 0.00 8.99 o 1 -6 1 134.17 116.77 15.62 o 2 -6 1 7.97 7.74 21.99 o 3 -6 1 26.47 6.71 31.55 o 4 -6 1 16.23 7.81 39.04 o -10 -5 1 286.89 331.12 63.13 o -9 -5 1 384.68 346.48 63.00 o -8 -5 1 593.67 650.26 55.40 o -7 -5 1 526.67 539.27 29.82 o -6 -5 1 151.14 148.04 13.56 o -5 -5 1 469.10 504.67 21.66 o -4 -5 1 87.21 79.65 7.81 o -3 -5 1 188.67 152.97 8.66 o -2 -5 1 244.00 248.71 15.65 o -1 -5 1 136.09 134.43 7.84 o 0 -5 1 124.77 116.58 7.59 o 1 -5 1 363.77 355.31 22.78 o 2 -5 1 64.75 46.82 12.75 o 3 -5 1 230.70 235.00 27.03 o 4 -5 1 74.86 87.94 39.17 o 5 -5 1 62.25 93.84 33.13 o -10 -4 1 58.37 0.00 47.25 o -9 -4 1 160.66 204.87 47.25 o -8 -4 1 294.15 314.37 37.68 o -7 -4 1 353.04 386.99 27.13 o -6 -4 1 948.26 1027.14 37.98 o -5 -4 1 31.78 40.86 9.00 o -4 -4 1 16.93 7.81 7.81 o -3 -4 1 151.99 134.00 8.67 o -2 -4 1 909.66 894.21 24.86 o -1 -4 1 467.95 467.27 15.68 o 0 -4 1 2572.42 2678.60 87.88 o 1 -4 1 1360.32 1347.78 62.02 o 2 -4 1 1357.51 1368.80 86.29 o 3 -4 1 219.50 188.92 22.09 o 4 -4 1 370.92 341.63 29.25 o 5 -4 1 133.89 113.48 18.38 o 6 -4 1 58.90 60.43 37.58 o -9 -3 1 24.15 -24.65 37.65 o -8 -3 1 43.72 78.35 26.14 o -7 -3 1 7.18 11.76 12.82 o -6 -3 1 1.21 31.34 10.45 o -5 -3 1 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