#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013854.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_2013854_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Hydrogen-bonded chains of rings in 3-iodobenzaldehyde 2,4-dinitrophenylhydrazone and 4-iodobenzaldehyde 2,4-dinitrophenylhydrazone, and a three-dimensional framework in 4-iodobenzaldehyde 4-nitrophenylhydrazone generated by the combination of N---H···O and C---H···O hydrogen bonds with iodo--nitro interactions ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o19 _journal_page_last o23 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.390 _cell_angle_gamma 90.000 _cell_length_a 30.0604 _cell_length_b 13.5628 _cell_length_c 7.0263 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sk1680Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' js326' _shelx_refln_list_code 4 _shelx_f_calc_maximum 926.32 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 143000.08 124659.70 1745.34 o 8 0 0 82928.73 76728.22 1233.44 o 10 0 0 6599.83 6311.80 155.68 o 12 0 0 12963.42 11613.59 232.57 o 14 0 0 7269.72 7476.38 173.36 o 16 0 0 3425.16 3543.41 131.00 o 18 0 0 8665.75 9010.88 349.24 o 20 0 0 3296.29 3428.02 170.68 o 22 0 0 7156.91 7213.90 270.91 o 24 0 0 6800.88 7063.77 408.76 o 26 0 0 41807.71 43757.13 1545.80 o 28 0 0 558.12 766.76 169.81 o 30 0 0 6106.97 6197.93 587.40 o 32 0 0 29953.45 32660.32 1425.40 o 34 0 0 14767.11 16251.93 1001.03 o 36 0 0 4234.88 4662.00 760.85 o 38 0 0 13994.09 14798.75 1496.93 o 5 1 0 2878.83 2620.50 56.79 o 7 1 0 75509.07 70938.52 898.33 o 9 1 0 14994.37 13444.31 199.36 o 11 1 0 102325.16 96213.10 1082.88 o 13 1 0 29852.48 26994.07 342.36 o 15 1 0 71624.01 69365.41 809.47 o 17 1 0 38048.20 36903.67 499.57 o 19 1 0 51587.74 51633.68 700.03 o 21 1 0 26520.29 26168.89 424.83 o 23 1 0 14922.32 15022.89 367.01 o 25 1 0 18271.05 18922.31 569.11 o 27 1 0 17938.04 18284.05 465.16 o 29 1 0 20.84 0.00 106.89 o 31 1 0 1618.05 1756.54 194.39 o 33 1 0 13.16 -41.91 167.62 o 35 1 0 104.73 183.73 196.77 o 37 1 0 764.61 879.00 158.35 o 0 2 0 13236.13 12996.07 220.83 o 2 2 0 23623.29 23218.81 284.39 o 4 2 0 1518.25 1503.86 58.39 o 6 2 0 101573.93 96146.01 1119.19 o 8 2 0 7559.18 7987.82 119.43 o 10 2 0 2596.11 2425.84 56.59 o 12 2 0 15985.53 16027.03 253.49 o 14 2 0 2354.44 2345.47 55.99 o 16 2 0 6897.58 7152.51 115.92 o 18 2 0 3521.98 3252.52 85.66 o 20 2 0 575.66 648.49 56.83 o 22 2 0 1061.31 989.05 75.55 o 24 2 0 3492.17 3633.52 138.83 o 26 2 0 5417.55 5446.66 203.67 o 28 2 0 10409.76 11077.48 396.07 o 30 2 0 2201.26 2469.08 171.06 o 32 2 0 6014.72 5890.86 317.69 o 34 2 0 1357.40 1159.83 180.70 o 36 2 0 1210.33 1382.89 218.82 o 38 2 0 2271.30 1582.93 471.01 o 1 3 0 14680.08 15313.89 207.82 o 3 3 0 2245.69 2211.42 54.68 o 5 3 0 1190.89 1212.56 62.38 o 7 3 0 17.11 81.62 115.43 o 9 3 0 1310.81 1305.47 62.67 o 11 3 0 711.34 1034.98 59.34 o 13 3 0 9100.80 9660.00 179.37 o 15 3 0 6728.55 7316.76 147.72 o 17 3 0 355.52 496.66 56.60 o 19 3 0 436.04 400.15 53.63 o 21 3 0 136.60 150.57 56.40 o 23 3 0 1095.18 1189.72 77.90 o 25 3 0 197.44 185.17 73.88 o 27 3 0 167.07 135.54 75.60 o 29 3 0 13.45 112.60 81.96 o 31 3 0 81.60 83.90 168.16 o 33 3 0 438.63 251.98 167.98 o 35 3 0 244.98 125.81 167.26 o 37 3 0 17.11 100.51 277.60 o 0 4 0 2106.45 2168.10 73.14 o 2 4 0 42458.41 43026.27 497.24 o 4 4 0 42707.63 43032.59 541.56 o 6 4 0 6739.95 6974.00 126.76 o 8 4 0 8538.36 8343.66 155.36 o 10 4 0 5605.36 5945.23 118.45 o 12 4 0 32337.40 35104.59 489.72 o 14 4 0 5437.28 6527.29 122.86 o 16 4 0 3850.89 4184.19 119.21 o 18 4 0 129.80 211.51 62.67 o 20 4 0 147.52 168.86 59.70 o 22 4 0 4234.95 4203.63 140.05 o 24 4 0 619.09 639.89 78.17 o 26 4 0 2608.05 2642.43 110.41 o 28 4 0 2065.91 1793.67 160.74 o 30 4 0 4193.57 4350.95 337.05 o 32 4 0 1933.77 1902.14 252.33 o 34 4 0 1424.80 1421.44 220.00 o 36 4 0 3753.55 4270.38 319.21 o 1 5 0 2260.44 2528.64 51.71 o 3 5 0 352.47 326.74 66.65 o 5 5 0 10985.48 10444.82 164.42 o 7 5 0 17119.05 18205.61 326.41 o 9 5 0 36507.61 36800.24 535.86 o 11 5 0 49735.14 50371.04 636.86 o 13 5 0 42322.47 43613.61 591.31 o 15 5 0 39561.29 39587.01 568.89 o 17 5 0 17001.20 16978.79 315.80 o 19 5 0 25989.12 25983.39 493.65 o 21 5 0 20221.03 19853.05 465.65 o 23 5 0 22002.37 21989.77 480.87 o 25 5 0 10754.39 10804.07 308.12 o 27 5 0 6834.06 6533.77 231.95 o 29 5 0 4289.52 4119.94 268.35 o 31 5 0 38.00 126.26 168.34 o 33 5 0 1.64 84.08 168.16 o 35 5 0 6.29 -91.84 181.09 o 0 6 0 90027.05 93734.74 1520.64 o 2 6 0 77853.73 78326.65 869.98 o 4 6 0 104020.64 105855.63 1245.44 o 6 6 0 22285.64 21670.79 283.79 o 8 6 0 37849.75 37953.93 527.29 o 10 6 0 22901.13 22937.86 355.67 o 12 6 0 15056.04 15216.29 235.72 o 14 6 0 3935.53 4219.72 92.72 o 16 6 0 14.14 0.00 63.15 o 18 6 0 162.03 91.26 73.06 o 20 6 0 3625.70 3840.31 151.32 o 22 6 0 5177.56 5076.29 202.38 o 24 6 0 12530.61 12207.26 334.81 o 26 6 0 6669.34 6468.79 268.56 o 28 6 0 6204.35 6826.68 396.82 o 30 6 0 13536.10 14015.56 608.66 o 32 6 0 6226.85 6481.56 394.29 o 34 6 0 10281.96 11341.35 607.30 o 1 7 0 15006.07 17131.85 241.57 o 3 7 0 15267.01 17282.36 220.32 o 5 7 0 24147.38 25101.72 357.90 o 7 7 0 15467.09 15459.39 223.37 o 9 7 0 19407.96 19294.92 300.33 o 11 7 0 37634.37 37381.73 513.94 o 13 7 0 30076.45 30867.93 460.24 o 15 7 0 29232.58 29819.14 426.89 o 17 7 0 19832.05 19886.02 516.86 o 19 7 0 18426.88 18932.35 476.86 o 21 7 0 15945.74 15904.22 451.33 o 23 7 0 11635.23 12298.74 388.91 o 25 7 0 1357.94 1547.68 175.88 o 27 7 0 10913.23 10500.13 458.70 o 29 7 0 853.75 931.27 182.21 o 31 7 0 228.94 421.77 168.70 o 33 7 0 776.14 612.82 181.61 o 35 7 0 9.56 -168.84 843.21 o 0 8 0 4891.80 4686.10 146.27 o 2 8 0 9938.75 9939.00 155.14 o 4 8 0 12942.92 13514.63 219.48 o 6 8 0 9946.17 10993.25 209.85 o 8 8 0 4461.36 4400.59 109.36 o 10 8 0 1188.46 1137.04 72.06 o 12 8 0 6766.54 6657.64 174.89 o 14 8 0 1347.98 1379.47 69.43 o 16 8 0 4646.63 4762.22 153.22 o 18 8 0 4865.90 5077.21 175.74 o 20 8 0 398.76 513.86 90.17 o 22 8 0 2170.36 2338.22 159.61 o 24 8 0 2048.85 2069.80 168.12 o 26 8 0 4589.18 4611.55 286.25 o 28 8 0 2131.88 2127.28 221.60 o 30 8 0 5107.65 5561.56 553.99 o 32 8 0 2334.01 2247.51 268.46 o 34 8 0 602.98 673.40 505.78 o 1 9 0 855.37 917.50 51.62 o 3 9 0 308.90 381.62 54.41 o 5 9 0 1101.92 1195.86 55.18 o 7 9 0 4034.10 4271.19 111.62 o 9 9 0 371.06 366.87 57.19 o 11 9 0 3179.27 3218.76 95.01 o 13 9 0 3094.67 2886.20 134.35 o 15 9 0 2271.73 2324.07 114.07 o 17 9 0 39.10 0.00 83.05 o 19 9 0 2391.50 2217.60 140.26 o 21 9 0 2446.33 2077.60 167.02 o 23 9 0 2.23 67.67 128.07 o 25 9 0 262.00 420.28 167.95 o 27 9 0 440.83 556.04 198.60 o 29 9 0 14.53 84.17 168.70 o 31 9 0 135.07 262.29 220.72 o 0 10 0 6388.08 6530.68 195.86 o 2 10 0 5213.70 5054.05 113.21 o 4 10 0 5905.40 5927.19 144.80 o 6 10 0 1760.25 1699.33 108.20 o 8 10 0 7992.56 8125.23 204.04 o 10 10 0 10.51 -54.92 91.62 o 12 10 0 16131.33 15930.85 440.94 o 14 10 0 1160.01 1206.62 104.55 o 16 10 0 7297.47 7373.16 241.82 o 18 10 0 387.67 294.26 80.51 o 20 10 0 40.31 83.07 104.89 o 22 10 0 2144.47 1928.15 179.93 o 24 10 0 52.45 -0.37 167.78 o 26 10 0 2535.55 2445.79 251.95 o 28 10 0 817.15 893.12 198.41 o 30 10 0 1780.72 1857.80 267.89 o 1 11 0 11.82 -54.29 85.84 o 3 11 0 5142.11 4778.43 157.19 o 5 11 0 466.63 440.72 73.13 o 7 11 0 5015.82 4882.65 229.84 o 9 11 0 8266.31 7826.65 272.47 o 11 11 0 30448.90 30085.56 714.81 o 13 11 0 3959.85 4243.84 197.44 o 15 11 0 21994.57 22895.78 603.53 o 17 11 0 2301.31 2390.14 148.06 o 19 11 0 8684.02 9319.24 492.51 o 21 11 0 6107.92 6801.09 332.98 o 23 11 0 10127.20 10390.10 476.50 o 25 11 0 2827.21 2918.09 298.95 o 27 11 0 1905.79 1602.60 251.77 o 29 11 0 832.67 575.26 281.70 o 0 12 0 34116.43 34114.77 1005.54 o 2 12 0 13862.82 14061.32 406.03 o 4 12 0 22827.97 23251.42 616.14 o 6 12 0 14054.60 13990.14 422.73 o 8 12 0 9932.24 10169.10 436.16 o 10 12 0 3149.51 3192.72 146.64 o 12 12 0 2384.88 2360.14 146.77 o 14 12 0 713.29 687.38 110.98 o 16 12 0 10.14 -33.14 125.95 o 18 12 0 34.72 66.60 143.48 o 20 12 0 1774.86 1718.79 195.95 o 22 12 0 616.61 333.38 166.50 o 24 12 0 1242.83 851.98 196.98 o 26 12 0 4825.38 4461.11 386.95 o 28 12 0 1139.41 590.54 357.62 o 1 13 0 1592.26 1145.91 99.71 o 3 13 0 101.61 145.97 79.68 o 5 13 0 4815.07 4695.66 215.80 o 7 13 0 1136.88 1196.50 129.76 o 9 13 0 7766.80 7895.04 301.60 o 11 13 0 4437.70 4332.79 225.80 o 13 13 0 11865.49 12698.99 493.25 o 15 13 0 4898.00 5315.73 328.77 o 17 13 0 7688.54 7724.92 412.39 o 19 13 0 5237.68 5169.51 330.79 o 21 13 0 7533.16 8081.53 451.40 o 23 13 0 1736.55 1764.65 249.56 o 25 13 0 2939.41 2936.91 474.55 o 0 14 0 776.84 828.75 135.54 o 2 14 0 8293.72 8059.68 366.38 o 4 14 0 429.06 642.04 105.44 o 6 14 0 2565.99 2461.13 217.23 o 8 14 0 491.01 495.85 191.42 o 10 14 0 862.84 698.54 135.64 o 12 14 0 694.03 493.03 234.22 o 14 14 0 94.79 65.99 125.26 o 16 14 0 69.62 247.20 164.67 o 18 14 0 18.66 -30.24 177.60 o 20 14 0 1172.45 892.05 194.18 o 22 14 0 391.20 249.90 213.32 o 1 15 0 77.62 55.70 106.17 o 3 15 0 2.27 111.39 106.17 o 5 15 0 699.18 437.85 143.55 o 7 15 0 33.99 0.24 190.41 o 9 15 0 24.46 30.32 143.51 o 11 15 0 333.10 248.08 251.41 o 13 15 0 333.06 290.33 143.67 o 15 15 0 11.70 -41.53 145.50 o 17 15 0 1.15 494.74 190.41 o 19 15 0 680.84 414.97 234.93 o 0 16 0 2272.26 1960.44 652.99 o 2 16 0 1220.68 607.72 191.19 o 4 16 0 1170.40 1015.46 212.50 o 6 16 0 523.90 249.51 137.17 o 8 16 0 552.03 288.01 143.42 o 10 16 0 517.46 412.76 211.39 o 12 16 0 48.56 30.32 143.51 o 14 16 0 2550.72 2006.75 286.00 o 16 16 0 568.46 300.06 278.27 o 1 17 0 325.46 424.45 326.50 o 3 17 0 57.50 54.42 292.03 o 5 17 0 317.55 163.25 271.66 o 7 17 0 681.22 358.62 270.82 o 9 17 0 216.58 -103.74 212.38 o -37 1 1 125.09 0.36 166.53 o -35 1 1 920.14 543.24 213.93 o -33 1 1 5133.60 5246.42 455.70 o -31 1 1 170.77 167.86 193.83 o -29 1 1 10757.99 11293.58 342.57 o -27 1 1 12873.47 13795.23 382.31 o -25 1 1 6372.16 6503.17 204.41 o -23 1 1 6603.52 6688.27 143.20 o -21 1 1 10808.04 10880.47 194.86 o -19 1 1 15161.21 15624.11 241.99 o -17 1 1 3580.14 3341.64 106.06 o -15 1 1 4342.90 4008.28 98.72 o -13 1 1 42.78 34.04 76.11 o -11 1 1 8309.02 8498.75 129.83 o -9 1 1 1100.64 1166.16 59.90 o -7 1 1 103832.24 102038.69 1235.99 o -5 1 1 3703.21 3758.38 55.87 o -3 1 1 9419.95 8548.26 367.21 o -1 1 1 11676.73 9168.45 911.93 o 1 1 1 6842.09 5492.78 353.47 o 3 1 1 9551.33 9033.18 92.82 o 5 1 1 62158.39 60016.61 621.71 o 7 1 1 9980.84 9596.64 126.82 o 9 1 1 26220.45 24440.48 313.37 o 11 1 1 11122.36 10320.77 146.14 o 13 1 1 27615.61 27234.65 339.62 o 15 1 1 16061.62 15740.15 244.41 o 17 1 1 6589.53 6601.90 108.69 o 19 1 1 2701.94 2484.45 72.59 o 21 1 1 11942.92 11740.23 235.92 o 23 1 1 5486.58 5386.37 163.26 o 25 1 1 2453.16 2201.84 141.99 o 27 1 1 384.84 356.59 81.89 o 29 1 1 7071.14 6816.15 309.08 o 31 1 1 2233.25 2374.78 197.97 o 33 1 1 378.62 402.64 150.05 o 35 1 1 2108.26 1866.97 208.17 o 37 1 1 1161.95 833.00 213.16 o -38 2 1 3496.59 3462.04 470.50 o -36 2 1 6991.56 7455.91 681.22 o -34 2 1 1921.99 1663.03 218.86 o -32 2 1 530.23 711.42 167.44 o -30 2 1 524.61 756.01 167.98 o -28 2 1 268.62 55.71 185.44 o -26 2 1 0.11 0.00 97.33 o -24 2 1 560.28 624.50 76.12 o -22 2 1 9259.38 9255.14 185.75 o -20 2 1 3993.17 3594.54 98.05 o -18 2 1 12974.94 12582.47 238.96 o -16 2 1 28324.39 27323.58 547.81 o -14 2 1 31003.86 29955.86 532.54 o -12 2 1 67605.40 64495.69 795.40 o -10 2 1 74278.37 69992.05 779.71 o -8 2 1 44202.39 41873.47 563.66 o -6 2 1 87109.88 84320.77 1056.69 o -4 2 1 126616.84 121360.68 1459.90 o -2 2 1 131852.70 126260.37 1510.04 o 0 2 1 53746.89 53105.83 667.82 o 2 2 1 21884.00 21925.65 279.74 o 4 2 1 12171.44 11291.99 273.53 o 6 2 1 11471.42 11256.61 144.68 o 8 2 1 4021.56 3974.18 58.53 o 10 2 1 1593.32 1832.08 61.04 o 12 2 1 16410.56 16855.46 220.30 o 14 2 1 18005.24 17929.02 225.96 o 16 2 1 11384.70 10409.42 161.21 o 18 2 1 25863.80 25089.14 354.24 o 20 2 1 33209.32 32962.35 467.26 o 22 2 1 24759.90 24533.59 448.75 o 24 2 1 19959.92 19995.96 374.64 o 26 2 1 10797.98 11385.78 318.22 o 28 2 1 11676.06 12501.16 435.74 o 30 2 1 14002.52 14936.87 510.59 o 32 2 1 7808.30 8163.03 376.50 o 34 2 1 2884.46 2837.03 225.15 o 36 2 1 3886.81 3490.12 386.26 o -37 3 1 2068.29 2084.48 282.74 o -35 3 1 4718.33 4612.14 333.78 o -33 3 1 4201.45 4647.66 334.69 o -31 3 1 14281.75 15647.54 562.33 o -29 3 1 12543.76 13013.22 445.94 o -27 3 1 26026.44 27287.44 676.39 o -25 3 1 15003.39 15091.35 400.77 o -23 3 1 33429.32 33692.78 667.41 o -21 3 1 39960.66 41243.34 673.67 o -19 3 1 3762.68 3265.28 124.67 o -17 3 1 47130.61 47747.84 635.55 o -15 3 1 27943.06 28376.71 431.34 o -13 3 1 6522.93 6063.48 149.44 o -11 3 1 2795.62 2838.02 66.71 o -9 3 1 6058.33 6059.87 118.36 o -7 3 1 3918.71 3702.76 111.77 o -5 3 1 20580.19 20118.29 319.18 o -3 3 1 38190.65 37097.93 585.04 o -1 3 1 55773.59 55036.30 625.48 o 1 3 1 67349.86 67711.68 702.70 o 3 3 1 132403.47 130288.83 1807.23 o 5 3 1 113141.30 111092.97 1539.88 o 7 3 1 76583.58 73027.99 787.25 o 9 3 1 137490.50 132372.47 1708.14 o 11 3 1 126837.77 123306.98 1544.63 o 13 3 1 13897.05 11462.11 194.86 o 15 3 1 52336.89 53024.10 792.34 o 17 3 1 35670.48 34191.37 415.53 o 19 3 1 3038.77 2717.85 76.25 o 21 3 1 10774.74 10390.44 258.03 o 23 3 1 434.03 272.16 63.23 o 25 3 1 1710.72 1639.77 90.07 o 27 3 1 1424.85 1533.76 138.74 o 29 3 1 1341.58 1222.66 151.61 o 31 3 1 3980.08 3881.36 249.44 o 33 3 1 3437.30 2995.23 267.74 o 35 3 1 7241.97 7362.56 456.60 o -36 4 1 2852.40 2735.62 283.11 o -34 4 1 3654.03 3511.52 305.66 o -32 4 1 2111.53 1744.89 197.26 o -30 4 1 1107.01 1329.04 180.78 o -28 4 1 358.71 295.79 90.64 o -26 4 1 234.02 202.27 81.80 o -24 4 1 72.48 0.00 75.32 o -22 4 1 1415.20 1282.55 86.63 o -20 4 1 13458.80 14700.22 293.58 o -18 4 1 14695.07 14756.21 271.56 o -16 4 1 49248.98 49898.07 716.22 o -14 4 1 41785.44 42074.08 871.59 o -12 4 1 30416.91 28768.01 429.42 o -10 4 1 54004.58 52946.23 958.11 o -8 4 1 41253.87 39296.69 537.41 o -6 4 1 104629.04 101687.64 1933.97 o -4 4 1 62868.07 60907.83 1236.20 o -2 4 1 52322.11 50906.46 804.47 o 0 4 1 65887.32 65760.36 896.84 o 2 4 1 9144.04 9151.58 145.03 o 4 4 1 7114.43 7297.69 124.26 o 6 4 1 558.40 696.34 62.01 o 8 4 1 1009.56 1184.54 54.86 o 10 4 1 2473.75 3108.73 71.28 o 12 4 1 8083.84 7701.02 123.35 o 14 4 1 4311.76 3762.60 97.54 o 16 4 1 21505.78 21490.65 308.50 o 18 4 1 31059.30 31484.45 452.98 o 20 4 1 29248.40 28102.18 483.47 o 22 4 1 20971.48 20864.17 408.19 o 24 4 1 17512.63 17916.31 362.59 o 26 4 1 17232.85 17212.91 452.05 o 28 4 1 14664.64 14263.17 508.21 o 30 4 1 7909.20 8090.90 374.38 o 32 4 1 8394.41 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