#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/70/2207011.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_2207011_Fobs loop_ _publ_author_name 'Wardell, James L.' 'Skakle, Janet M. S.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; 4-Nitrophenyl 2-iodobenzoate: sheets built from C---H···O hydrogen bonds and two-centre iodo--nitro interactions ; _journal_coeditor_code LH6502 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3334 _journal_page_last o3336 _journal_volume 61 _journal_year 2005 _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 97.363 _cell_angle_gamma 90.000 _cell_length_a 9.7231 _cell_length_b 11.7890 _cell_length_c 11.1187 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file lh6502Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s4-730' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.58 _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 6774.17 6527.68 233.21 o 4 0 0 18062.23 17550.59 462.07 o 6 0 0 19446.19 20605.64 545.51 o 8 0 0 1576.18 1582.22 65.94 o 10 0 0 84.05 65.83 26.33 o 12 0 0 3055.84 2924.45 258.47 o 2 1 0 14022.21 13340.77 359.55 o 3 1 0 625.07 633.69 18.02 o 4 1 0 1876.54 1826.96 39.99 o 5 1 0 5534.05 5324.18 117.01 o 6 1 0 305.66 337.58 20.80 o 7 1 0 4988.42 5013.13 99.92 o 8 1 0 2398.38 2392.07 63.06 o 9 1 0 1.12 4.34 9.69 o 10 1 0 675.79 671.41 36.15 o 11 1 0 1246.06 1095.27 61.62 o 12 1 0 319.21 212.84 34.32 o 0 2 0 1377.80 1351.23 45.83 o 1 2 0 9256.84 9012.59 171.24 o 2 2 0 1218.17 1212.58 27.49 o 3 2 0 21725.16 20655.07 414.67 o 4 2 0 3484.66 3662.28 71.56 o 5 2 0 9744.29 9889.83 161.76 o 6 2 0 54.71 72.89 8.87 o 7 2 0 2503.71 2511.22 62.03 o 8 2 0 71.60 110.78 12.51 o 9 2 0 7940.42 8229.91 266.98 o 10 2 0 45.81 55.03 19.87 o 11 2 0 1077.57 966.94 56.00 o 12 2 0 95.02 66.83 62.20 o 1 3 0 7296.33 7148.97 123.58 o 2 3 0 29630.09 28466.41 467.00 o 3 3 0 489.71 591.29 14.68 o 4 3 0 13710.88 13719.37 263.46 o 5 3 0 1224.19 1168.24 51.60 o 6 3 0 123.16 179.83 12.66 o 7 3 0 2391.02 2450.52 54.93 o 8 3 0 2308.38 2399.52 72.96 o 9 3 0 245.06 187.25 15.88 o 10 3 0 1687.86 1583.30 73.05 o 11 3 0 12.96 31.48 21.21 o 12 3 0 13.62 62.88 27.70 o 0 4 0 40752.99 39649.37 1127.91 o 1 4 0 6.21 9.82 4.30 o 2 4 0 1389.88 1293.30 22.74 o 3 4 0 5474.59 5454.79 94.65 o 4 4 0 7448.74 7683.26 104.48 o 5 4 0 438.62 468.30 13.80 o 6 4 0 4643.55 4565.60 100.54 o 7 4 0 97.68 100.68 9.12 o 8 4 0 2093.56 2167.72 67.91 o 9 4 0 441.48 408.05 22.57 o 10 4 0 129.35 136.84 19.41 o 11 4 0 9.64 53.71 19.85 o 12 4 0 2115.61 1879.00 216.50 o 1 5 0 14389.58 14279.14 225.63 o 2 5 0 886.55 819.60 21.53 o 3 5 0 15.52 7.11 6.28 o 4 5 0 399.63 403.69 18.95 o 5 5 0 14431.12 14954.16 210.00 o 6 5 0 60.29 55.87 7.59 o 7 5 0 5352.52 5595.12 108.64 o 8 5 0 24.48 30.20 10.11 o 9 5 0 11.70 28.81 12.33 o 10 5 0 37.77 30.99 15.22 o 11 5 0 1861.12 1737.64 104.32 o 0 6 0 818.52 769.35 31.19 o 1 6 0 223.25 192.41 7.89 o 2 6 0 5115.61 5371.98 119.61 o 3 6 0 12213.34 12310.89 188.92 o 4 6 0 461.28 425.96 18.70 o 5 6 0 6055.53 6447.22 105.66 o 6 6 0 2016.76 2215.40 45.37 o 7 6 0 96.83 98.64 13.65 o 8 6 0 1767.18 1777.09 58.68 o 9 6 0 4538.27 4562.33 180.80 o 10 6 0 349.49 308.79 31.24 o 11 6 0 651.11 352.48 72.65 o 1 7 0 11.66 25.52 7.77 o 2 7 0 13012.55 13248.68 169.13 o 3 7 0 896.75 963.06 20.68 o 4 7 0 12413.82 12474.68 230.29 o 5 7 0 32.17 42.69 9.64 o 6 7 0 0.83 7.77 6.02 o 7 7 0 1010.07 986.82 31.36 o 8 7 0 4392.89 4693.11 133.37 o 9 7 0 456.32 472.88 32.50 o 10 7 0 4377.89 4655.45 258.91 o 11 7 0 116.59 77.13 30.78 o 0 8 0 5968.29 6055.70 144.69 o 1 8 0 1540.18 1524.32 28.08 o 2 8 0 2402.69 2348.44 34.66 o 3 8 0 5042.93 5109.21 83.88 o 4 8 0 4171.14 4211.32 86.55 o 5 8 0 1491.63 1508.34 41.05 o 6 8 0 495.65 514.15 19.29 o 7 8 0 1149.35 1178.16 43.61 o 8 8 0 1086.80 1015.22 48.48 o 9 8 0 1109.47 1151.37 154.85 o 10 8 0 233.79 256.12 38.18 o 1 9 0 8014.97 8030.91 149.17 o 2 9 0 722.59 689.70 17.38 o 3 9 0 1717.75 1726.33 38.57 o 4 9 0 831.56 871.99 22.55 o 5 9 0 4781.23 4821.47 118.36 o 6 9 0 51.48 77.89 13.82 o 7 9 0 7152.93 7378.81 293.52 o 8 9 0 5.15 8.18 16.41 o 9 9 0 121.20 236.76 38.15 o 10 9 0 39.75 20.03 25.46 o 0 10 0 5054.97 4954.31 135.61 o 1 10 0 31.73 51.70 7.09 o 2 10 0 420.54 422.59 12.52 o 3 10 0 615.13 700.04 19.41 o 4 10 0 193.96 159.86 15.83 o 5 10 0 1879.48 1946.00 47.72 o 6 10 0 4318.58 4495.77 126.21 o 7 10 0 112.34 126.14 19.06 o 8 10 0 368.23 302.38 41.26 o 9 10 0 1907.82 1907.47 111.87 o 1 11 0 94.85 95.30 6.97 o 2 11 0 4313.02 4317.56 93.22 o 3 11 0 44.31 45.22 9.65 o 4 11 0 3889.58 3932.79 120.44 o 5 11 0 53.74 63.63 15.76 o 6 11 0 160.18 155.80 39.01 o 7 11 0 119.99 122.97 29.60 o 8 11 0 1385.95 1417.07 118.13 o 0 12 0 2017.61 2041.56 96.93 o 1 12 0 1010.77 1019.99 29.28 o 2 12 0 240.14 229.21 16.04 o 3 12 0 4188.30 4170.39 145.05 o 4 12 0 128.74 141.53 16.21 o 5 12 0 1831.32 1756.16 120.90 o 6 12 0 456.64 407.25 92.91 o 7 12 0 669.03 688.01 54.79 o 1 13 0 2494.36 2399.05 80.73 o 2 13 0 440.66 464.94 27.61 o 3 13 0 51.32 69.59 16.47 o 4 13 0 122.49 149.10 23.36 o 5 13 0 2256.76 1993.25 341.73 o 6 13 0 48.48 60.05 20.61 o 0 14 0 3523.91 3856.83 247.76 o 1 14 0 124.23 166.93 23.38 o 2 14 0 685.45 724.06 45.69 o 3 14 0 275.80 293.54 30.75 o 4 14 0 215.23 222.16 50.32 o 5 14 0 450.47 439.82 44.25 o 1 15 0 963.10 990.06 53.03 o 2 15 0 1664.14 1435.11 126.59 o -11 0 1 72.07 12.74 42.52 o -9 0 1 2414.03 2452.61 106.20 o -7 0 1 5244.09 5267.47 130.40 o -5 0 1 413.25 441.11 39.46 o -3 0 1 19593.81 19516.09 640.50 o 1 0 1 998.12 983.29 36.87 o 3 0 1 10550.87 9931.62 310.10 o 5 0 1 15510.95 15702.91 400.88 o 7 0 1 1179.86 1287.28 51.91 o 9 0 1 3589.87 3665.86 180.11 o 11 0 1 1651.02 1145.31 98.96 o -12 1 1 364.43 239.95 46.42 o -11 1 1 2726.04 2669.96 129.19 o -10 1 1 408.65 384.17 29.18 o -9 1 1 555.36 535.79 32.51 o -8 1 1 7482.41 7569.23 173.65 o -7 1 1 1182.37 1246.55 36.35 o -6 1 1 333.18 340.00 28.77 o -5 1 1 5813.13 5782.66 107.00 o -4 1 1 10092.62 10035.87 239.99 o -3 1 1 3461.87 3472.77 79.60 o -2 1 1 5934.49 5645.95 150.78 o -1 1 1 3911.46 3712.17 89.46 o 1 1 1 13164.32 12812.87 238.78 o 2 1 1 43.57 57.76 6.32 o 3 1 1 4327.33 3999.51 82.45 o 4 1 1 11791.06 11422.85 218.16 o 5 1 1 141.90 98.22 8.59 o 6 1 1 6737.61 6595.81 118.59 o 7 1 1 3252.49 3231.62 111.32 o 8 1 1 338.49 365.19 19.75 o 9 1 1 1529.51 1641.15 59.55 o 10 1 1 3952.27 4020.56 142.85 o 11 1 1 44.47 49.55 21.23 o 12 1 1 618.81 436.85 57.01 o -12 2 1 1635.33 1495.28 168.00 o -11 2 1 160.73 113.93 23.12 o -10 2 1 3754.68 3782.10 115.38 o -9 2 1 766.11 823.81 32.96 o -8 2 1 292.78 272.01 16.99 o -7 2 1 389.06 490.82 23.90 o -6 2 1 13618.91 13862.54 222.35 o -5 2 1 549.36 607.65 25.50 o -4 2 1 15523.36 15125.01 263.64 o -3 2 1 198.71 192.42 9.27 o -2 2 1 1339.61 1303.06 30.71 o -1 2 1 5714.31 5608.06 100.40 o 0 2 1 9755.46 9347.83 165.96 o 1 2 1 784.58 794.14 15.06 o 2 2 1 38476.44 36252.19 719.87 o 3 2 1 626.57 659.10 17.22 o 4 2 1 3377.68 3316.94 64.17 o 5 2 1 868.99 886.99 25.37 o 6 2 1 11600.39 11920.59 180.93 o 7 2 1 0.02 10.00 9.47 o 8 2 1 9923.57 10329.47 251.99 o 9 2 1 37.45 21.40 13.62 o 10 2 1 11.77 29.70 12.52 o 11 2 1 270.05 213.48 36.20 o 12 2 1 343.30 290.47 46.08 o -12 3 1 34.59 42.46 27.83 o -11 3 1 2894.62 2709.12 118.79 o -10 3 1 14.11 -15.24 15.24 o -9 3 1 623.76 596.08 34.48 o -8 3 1 2802.64 3010.56 118.38 o -7 3 1 2372.29 2361.45 54.90 o -6 3 1 566.73 551.87 17.30 o -5 3 1 5575.43 5364.22 96.15 o -4 3 1 1050.84 1064.81 26.06 o -3 3 1 5104.76 4844.84 81.79 o -2 3 1 7061.25 6984.37 114.01 o -1 3 1 2017.99 2005.76 35.68 o 0 3 1 2204.23 2242.62 36.31 o 1 3 1 27194.86 26087.13 508.22 o 2 3 1 48.11 58.33 5.80 o 3 3 1 5937.13 5910.64 97.71 o 4 3 1 8799.59 8792.42 142.48 o 5 3 1 2668.42 2782.62 71.12 o 6 3 1 835.04 752.44 22.40 o 7 3 1 4481.91 4457.49 108.03 o 8 3 1 157.17 172.26 15.15 o 9 3 1 1692.14 1675.63 66.53 o 10 3 1 692.82 682.62 39.87 o 11 3 1 598.11 505.46 46.86 o 12 3 1 24.30 97.43 44.38 o -12 4 1 285.83 282.26 50.33 o -11 4 1 156.68 26.67 48.68 o -10 4 1 12.62 29.41 18.03 o -9 4 1 5591.49 5876.71 198.28 o -8 4 1 161.42 115.18 12.82 o -7 4 1 7632.08 7698.04 163.77 o -6 4 1 1720.74 1771.63 40.70 o -5 4 1 0.24 5.44 5.73 o -4 4 1 56.24 47.27 7.37 o -3 4 1 23763.67 23846.12 342.14 o -2 4 1 12.23 15.21 4.71 o -1 4 1 13726.41 13269.81 224.28 o 0 4 1 4452.39 4320.88 70.23 o 1 4 1 334.72 391.43 12.42 o 2 4 1 1475.68 1395.45 25.73 o 3 4 1 8479.23 8428.26 163.26 o 4 4 1 1891.21 2004.61 35.29 o 5 4 1 13114.39 13236.20 195.90 o 6 4 1 696.49 666.59 22.19 o 7 4 1 1169.47 1137.31 34.35 o 8 4 1 1043.94 1129.60 38.53 o 9 4 1 3552.48 3572.31 94.81 o 10 4 1 536.25 487.12 31.64 o 11 4 1 4030.92 3903.82 231.60 o -11 5 1 427.50 402.22 54.79 o -10 5 1 691.06 647.06 41.16 o -9 5 1 0.41 32.94 14.21 o -8 5 1 5692.10 6111.52 149.02 o -7 5 1 1429.68 1424.61 44.78 o -6 5 1 4456.63 4554.88 80.98 o -5 5 1 2403.95 2336.00 37.44 o -4 5 1 2403.96 2266.01 34.22 o -3 5 1 97.75 65.74 6.35 o -2 5 1 14373.01 14138.41 234.83 o -1 5 1 2474.88 2552.67 40.94 o 0 5 1 11202.09 11059.30 177.43 o 1 5 1 10482.61 11167.69 148.10 o 2 5 1 3339.72 3510.35 59.11 o 3 5 1 2079.48 2180.01 40.89 o 4 5 1 13494.41 13655.34 214.83 o 5 5 1 397.10 399.66 14.59 o 6 5 1 3883.28 3915.17 71.88 o 7 5 1 796.42 869.76 26.18 o 8 5 1 1538.25 1528.12 58.79 o 9 5 1 592.89 548.01 29.00 o 10 5 1 2688.76 2723.30 134.54 o 11 5 1 34.27 132.77 56.11 o -11 6 1 8.08 11.48 22.90 o -10 6 1 1750.05 1733.68 96.58 o -9 6 1 1281.46 1310.16 51.76 o -8 6 1 61.46 71.30 12.55 o -7 6 1 753.96 764.35 23.10 o -6 6 1 5225.58 5418.72 99.36 o -5 6 1 114.50 130.80 8.57 o -4 6 1 7715.22 7686.22 118.63 o -3 6 1 2053.44 1943.20 30.22 o -2 6 1 134.76 147.61 6.53 o -1 6 1 5226.61 5238.18 88.20 o 0 6 1 8618.40 8476.21 153.02 o 1 6 1 414.54 499.75 12.71 o 2 6 1 9869.84 9653.02 223.33 o 3 6 1 618.08 615.99 11.73 o 4 6 1 928.82 945.77 25.69 o 5 6 1 2188.47 2183.26 40.13 o 6 6 1 5583.51 5687.25 105.93 o 7 6 1 1090.08 1127.42 31.83 o 8 6 1 1878.58 1913.06 58.90 o 9 6 1 28.13 28.21 11.71 o 10 6 1 7.16 19.45 39.10 o 11 6 1 905.70 840.09 70.30 o -11 7 1 1702.84 1565.89 125.96 o -10 7 1 25.47 -4.26 28.59 o -9 7 1 641.60 650.87 40.40 o -8 7 1 1128.54 1102.87 50.02 o -7 7 1 1432.34 1415.14 41.94 o -6 7 1 217.73 210.68 17.24 o -5 7 1 6267.08 6442.39 123.64 o -4 7 1 729.84 741.43 20.11 o -3 7 1 6026.15 5951.86 86.85 o -2 7 1 511.68 584.01 13.64 o -1 7 1 3597.52 3613.21 48.17 o 0 7 1 71.38 74.17 7.53 o 1 7 1 17450.52 16767.33 243.14 o 2 7 1 10.89 6.67 7.81 o 3 7 1 2234.81 2098.00 42.49 o 4 7 1 369.45 399.89 21.09 o 5 7 1 2346.09 2536.55 52.13 o 6 7 1 274.57 263.86 12.85 o 7 7 1 4000.27 4202.77 116.71 o 8 7 1 7.44 7.53 9.29 o 9 7 1 2558.95 2582.27 110.70 o 10 7 1 124.96 57.35 37.93 o 11 7 1 144.44 151.86 42.85 o -10 8 1 733.71 734.27 89.81 o -9 8 1 828.79 861.76 66.95 o -8 8 1 80.51 59.56 13.65 o -7 8 1 1772.55 1757.04 58.97 o -6 8 1 2412.25 2419.71 69.15 o -5 8 1 565.44 564.14 22.58 o -4 8 1 4681.69 4911.29 106.00 o -3 8 1 6030.60 6255.52 104.45 o -2 8 1 609.82 636.37 13.35 o -1 8 1 11260.19 11559.16 174.47 o 0 8 1 4598.13 4735.69 83.40 o 1 8 1 19.32 18.55 5.20 o 2 8 1 4303.01 4245.66 88.16 o 3 8 1 4019.99 4216.50 81.21 o 4 8 1 0.93 2.11 6.13 o 5 8 1 3624.32 3849.18 69.45 o 6 8 1 1974.20 1896.94 46.62 o 7 8 1 375.45 280.03 36.14 o 8 8 1 1589.36 1662.85 63.22 o 9 8 1 321.42 300.85 36.09 o 10 8 1 40.70 17.41 21.66 o -10 9 1 399.95 394.49 37.73 o -9 9 1 0.45 27.07 26.90 o -8 9 1 4424.69 4636.03 236.34 o -7 9 1 0.31 8.08 9.77 o -6 9 1 2560.28 2589.93 77.22 o -5 9 1 224.09 225.99 19.22 o -4 9 1 4070.22 4087.13 101.01 o -3 9 1 163.72 171.28 9.98 o -2 9 1 12675.00 12466.81 199.19 o -1 9 1 60.53 66.58 5.80 o 0 9 1 4748.44 4803.45 81.59 o 1 9 1 60.87 74.44 4.56 o 2 9 1 2327.26 2217.71 49.01 o 3 9 1 0.21 3.07 8.56 o 4 9 1 6434.23 6575.56 136.60 o 5 9 1 274.54 262.14 17.86 o 6 9 1 3339.50 3369.23 97.59 o 7 9 1 183.24 182.97 13.83 o 8 9 1 411.46 451.54 49.00 o 9 9 1 0.47 -11.21 25.44 o -9 10 1 869.67 720.61 62.53 o -8 10 1 25.06 54.15 22.98 o -7 10 1 1369.28 1262.15 84.43 o -6 10 1 2011.74 2085.38 91.95 o -5 10 1 36.27 32.36 11.52 o -4 10 1 1720.34 1815.97 45.82 o -3 10 1 3033.28 2919.75 55.11 o -2 10 1 71.24 101.88 9.18 o -1 10 1 7835.60 7900.43 145.10 o 0 10 1 2320.49 2348.45 45.55 o 1 10 1 52.91 56.72 11.37 o 2 10 1 1212.63 1253.08 34.20 o 3 10 1 7972.88 8252.86 187.35 o 4 10 1 60.17 48.98 12.51 o 5 10 1 1963.70 2117.03 76.45 o 6 10 1 1715.40 1750.48 65.22 o 7 10 1 31.29 9.57 15.75 o 8 10 1 937.04 1027.76 128.33 o 9 10 1 1113.29 1061.62 81.29 o -8 11 1 223.99 206.64 58.55 o -7 11 1 973.80 989.47 67.07 o -6 11 1 144.77 138.32 20.04 o -5 11 1 6226.20 6476.83 198.82 o -4 11 1 88.31 67.15 6.32 o -3 11 1 4101.73 3920.43 95.43 o -2 11 1 77.14 86.70 11.11 o -1 11 1 2154.77 2265.35 47.61 o 0 11 1 73.74 76.41 7.66 o 1 11 1 15438.91 15303.31 399.28 o 2 11 1 119.01 110.92 12.61 o 3 11 1 1773.96 1775.44 55.77 o 4 11 1 47.03 88.36 15.18 o 5 11 1 877.90 804.28 42.81 o 6 11 1 15.46 14.09 20.93 o 7 11 1 2845.58 2724.71 194.71 o 8 11 1 6.06 -18.73 22.72 o -7 12 1 502.35 485.72 76.26 o -6 12 1 1825.75 1594.84 189.37 o -5 12 1 18.44 14.20 11.33 o -4 12 1 3913.00 3916.34 128.70 o -3 12 1 1041.23 1042.26 31.90 o -2 12 1 15.69 12.16 6.56 o -1 12 1 1119.22 1174.12 41.16 o 0 12 1 2955.60 3018.57 68.18 o 1 12 1 67.24 44.85 10.00 o 2 12 1 4272.08 4246.92 138.18 o 3 12 1 322.70 337.02 20.59 o 4 12 1 29.90 44.17 17.82 o 5 12 1 312.05 307.97 31.40 o 6 12 1 1069.12 1083.77 90.98 o 7 12 1 154.71 249.06 83.98 o -6 13 1 683.18 761.94 67.41 o -5 13 1 568.38 596.04 47.39 o -4 13 1 780.06 711.57 87.88 o -3 13 1 241.93 198.52 29.00 o -2 13 1 4690.57 4822.29 140.44 o -1 13 1 296.03 280.69 19.43 o 0 13 1 1224.06 1193.57 40.73 o 1 13 1 560.55 569.59 29.53 o 2 13 1 672.85 641.95 38.31 o 3 13 1 215.07 178.27 49.61 o 4 13 1 3938.65 3761.54 217.96 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