#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:49:53 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180805 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013677.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_2013677_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; Bilayers in 4-iodo-N-(2-iodo-4-nitrophenyl)benzamide generated by a combination of an N---H···O=C hydrogen bond and two independent iodo--nitro interactions ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o636 _journal_page_last o637 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.082 _cell_angle_gamma 90.000 _cell_length_a 15.6188 _cell_length_b 4.7253 _cell_length_c 19.7669 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file sk1666Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' J4 (02src709)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 401.89 _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+1/2, z+1/2' '-x, -y, -z' '-x, 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 3 0 0 1314.23 1216.04 105.89 o 4 0 0 4657.38 4740.07 187.76 o 5 0 0 17387.99 16550.87 564.04 o 6 0 0 16739.64 15239.88 582.40 o 7 0 0 45858.25 43247.38 1425.13 o 8 0 0 10303.46 10698.08 317.61 o 9 0 0 45968.28 43141.21 1296.05 o 10 0 0 169.05 193.98 67.95 o 11 0 0 304.34 429.58 161.02 o 12 0 0 4753.69 5064.43 266.64 o 13 0 0 12645.56 12368.82 691.41 o 14 0 0 14312.55 14917.08 925.61 o 15 0 0 13653.40 13821.23 642.31 o 16 0 0 10748.89 10642.63 811.70 o 17 0 0 1374.99 1258.70 306.27 o 18 0 0 155.46 108.35 162.39 o 19 0 0 85.73 379.10 216.71 o 1 1 0 12879.58 12150.91 312.56 o 2 1 0 38763.50 35953.39 1043.43 o 3 1 0 23517.49 22625.38 575.02 o 4 1 0 40975.48 38054.21 1233.79 o 5 1 0 6377.64 6184.96 196.26 o 6 1 0 12834.16 12201.94 350.09 o 7 1 0 2625.35 2855.35 88.70 o 8 1 0 245.92 284.92 26.25 o 9 1 0 19474.00 20159.40 506.48 o 10 1 0 983.33 1136.32 52.36 o 11 1 0 32776.32 33391.84 743.36 o 12 1 0 3692.12 3838.02 158.73 o 13 1 0 8841.52 9341.58 261.67 o 14 1 0 27.10 20.59 30.87 o 15 1 0 535.21 572.57 56.89 o 16 1 0 4564.21 4731.98 177.55 o 17 1 0 1133.16 921.97 158.99 o 18 1 0 7928.56 7936.09 529.03 o 19 1 0 333.26 389.99 189.28 o 0 2 0 13005.72 11581.83 385.69 o 1 2 0 3702.78 3556.36 99.07 o 2 2 0 5922.81 5530.84 160.30 o 3 2 0 10935.67 10162.86 240.65 o 4 2 0 7672.53 7423.42 198.62 o 5 2 0 25232.89 24425.36 772.31 o 6 2 0 372.87 423.21 68.75 o 7 2 0 4382.32 4300.52 136.69 o 8 2 0 1497.62 1443.14 58.79 o 9 2 0 2209.57 2431.13 100.03 o 10 2 0 13056.95 12787.14 347.19 o 11 2 0 558.45 619.24 57.67 o 12 2 0 9518.61 9996.91 323.99 o 13 2 0 12.12 -17.71 43.33 o 14 2 0 2823.46 2986.04 184.19 o 15 2 0 737.46 639.96 65.93 o 16 2 0 5.06 -52.94 105.61 o 17 2 0 4515.03 4546.47 444.25 o 18 2 0 331.07 -108.90 272.40 o 1 3 0 37009.80 36631.45 1799.20 o 2 3 0 3723.96 3482.19 119.50 o 3 3 0 5497.80 5518.73 144.86 o 4 3 0 40.33 82.93 27.56 o 5 3 0 6760.08 6582.57 427.02 o 6 3 0 21909.42 22144.75 635.06 o 7 3 0 6429.43 6539.78 321.27 o 8 3 0 30872.04 32928.19 1077.21 o 9 3 0 474.02 488.41 58.29 o 10 3 0 3463.79 3674.96 168.31 o 11 3 0 209.59 277.94 66.84 o 12 3 0 4009.25 3858.76 154.86 o 13 3 0 1296.53 1490.80 126.60 o 14 3 0 7646.43 8194.18 485.53 o 15 3 0 6675.00 6881.17 416.67 o 16 3 0 2028.12 2200.21 202.18 o 0 4 0 97.37 52.46 74.19 o 1 4 0 2197.92 2361.79 139.33 o 2 4 0 1697.74 1646.50 96.07 o 3 4 0 14798.50 15879.66 556.93 o 4 4 0 14410.25 8255.06 3432.11 o 5 4 0 8433.63 9364.86 276.49 o 6 4 0 2000.72 1906.01 93.16 o 7 4 0 37.95 51.92 24.45 o 8 4 0 1445.68 1336.72 216.71 o 9 4 0 85.20 66.17 47.57 o 10 4 0 11437.89 11683.17 581.60 o 11 4 0 16.85 46.56 68.11 o 12 4 0 10098.22 10519.31 613.09 o 13 4 0 1198.74 1370.10 148.29 o 14 4 0 186.41 418.61 209.30 o 1 5 0 2221.43 2300.08 158.39 o 2 5 0 506.64 386.25 135.80 o 3 5 0 513.01 390.88 74.94 o 4 5 0 560.47 476.12 186.12 o 5 5 0 241.70 268.17 42.24 o 6 5 0 3709.17 3670.56 237.01 o 7 5 0 320.94 204.45 46.03 o 8 5 0 1095.03 1048.41 244.86 o 9 5 0 513.82 731.05 209.03 o 10 5 0 239.67 115.84 87.83 o 11 5 0 412.60 367.05 111.33 o 0 6 0 3895.73 3536.20 364.57 o 1 6 0 20.08 -133.66 133.66 o 2 6 0 1003.42 742.17 147.03 o 3 6 0 15.44 -110.08 110.08 o 4 6 0 175.69 -259.78 259.78 o -19 1 1 1470.22 1063.24 208.38 o -18 1 1 46.94 159.34 163.63 o -17 1 1 1842.32 1897.86 124.01 o -16 1 1 2933.73 3068.12 122.89 o -15 1 1 133.14 203.80 36.92 o -14 1 1 370.26 364.81 58.75 o -13 1 1 3926.45 4256.16 183.19 o -12 1 1 864.60 880.80 72.24 o -11 1 1 341.08 396.94 47.90 o -10 1 1 11888.84 12422.26 291.72 o -9 1 1 3505.61 3484.29 112.48 o -8 1 1 8018.04 8405.92 243.52 o -7 1 1 6998.78 6437.27 264.18 o -6 1 1 15788.32 16057.12 523.83 o -5 1 1 1687.88 1579.04 75.03 o -4 1 1 25650.53 23350.48 606.34 o -3 1 1 13722.54 12219.85 360.60 o -2 1 1 1030.86 1127.05 37.71 o -1 1 1 16127.49 15217.14 383.20 o 0 1 1 27.69 192.01 29.87 o 1 1 1 2.85 44.91 22.00 o 2 1 1 11327.13 10865.13 241.83 o 3 1 1 13298.04 12144.99 272.77 o 4 1 1 2137.24 2055.11 68.08 o 5 1 1 7556.16 7251.50 187.47 o 6 1 1 17611.85 16388.84 368.36 o 7 1 1 3621.89 3601.88 94.72 o 8 1 1 448.79 394.96 38.95 o 9 1 1 7561.46 7376.32 203.11 o 10 1 1 3996.54 4055.88 102.97 o 11 1 1 1186.98 1319.51 55.53 o 12 1 1 12741.57 13094.39 439.75 o 13 1 1 2519.04 2715.46 164.74 o 14 1 1 177.01 265.26 44.11 o 15 1 1 3114.86 3396.31 160.18 o 16 1 1 2283.22 2427.30 132.61 o 17 1 1 13.20 -80.16 113.37 o 18 1 1 388.94 168.88 177.40 o 19 1 1 1459.54 918.41 270.20 o -18 2 1 2535.88 2842.46 482.80 o -17 2 1 937.12 1066.99 132.57 o -16 2 1 747.40 935.47 99.37 o -15 2 1 3375.29 3795.54 214.86 o -14 2 1 3376.10 3443.06 210.40 o -13 2 1 788.87 944.50 130.65 o -12 2 1 6399.15 6413.37 276.35 o -11 2 1 6532.39 6385.88 199.59 o -10 2 1 2.26 0.03 27.11 o -9 2 1 4277.36 4473.62 126.03 o -8 2 1 6677.14 6446.57 181.48 o -7 2 1 862.17 980.72 100.62 o -6 2 1 6493.81 6338.17 228.89 o -5 2 1 10161.61 10042.65 257.74 o -4 2 1 2011.28 2029.01 59.33 o -3 2 1 5645.53 5536.50 145.99 o -2 2 1 23878.89 22728.58 573.38 o -1 2 1 3460.06 3379.59 135.23 o 0 2 1 2429.34 2588.14 85.54 o 1 2 1 16191.00 15667.44 420.12 o 2 2 1 13835.33 13487.58 334.97 o 3 2 1 2466.52 2581.67 89.14 o 4 2 1 23473.37 23839.08 686.25 o 5 2 1 13251.63 12667.31 399.34 o 6 2 1 9.11 4.78 31.47 o 7 2 1 4806.03 4847.05 155.43 o 8 2 1 8386.89 8367.49 221.88 o 9 2 1 33.93 52.92 31.65 o 10 2 1 3885.68 4099.67 182.39 o 11 2 1 4698.72 4834.86 229.09 o 12 2 1 3.06 26.54 45.21 o 13 2 1 4759.24 4839.12 191.44 o 14 2 1 4634.50 4729.90 235.31 o 15 2 1 823.14 919.82 73.93 o 16 2 1 557.21 360.92 129.28 o 17 2 1 3629.90 3607.16 323.15 o 18 2 1 1863.44 2033.78 321.22 o -17 3 1 208.37 105.61 211.22 o -16 3 1 433.19 286.94 102.59 o -15 3 1 53.83 -10.75 71.19 o -14 3 1 6.42 26.50 52.99 o -13 3 1 535.43 650.28 79.19 o -12 3 1 0.93 52.93 47.31 o -11 3 1 15.16 106.11 50.39 o -10 3 1 521.12 641.68 55.48 o -9 3 1 29.79 35.09 37.18 o -8 3 1 299.11 253.06 58.72 o -7 3 1 1584.88 1516.15 84.23 o -6 3 1 241.38 231.74 24.98 o -5 3 1 72.96 99.91 43.22 o -4 3 1 332.77 400.65 43.35 o -3 3 1 434.07 392.42 26.87 o -2 3 1 510.95 573.16 27.12 o -1 3 1 1877.78 1925.07 76.11 o 0 3 1 130.36 116.89 53.61 o 1 3 1 1.58 11.76 25.66 o 2 3 1 1477.56 1546.01 66.22 o 3 3 1 67.80 56.62 25.41 o 4 3 1 305.36 398.26 34.22 o 5 3 1 603.33 689.07 49.70 o 6 3 1 1695.50 1860.62 61.21 o 7 3 1 393.86 312.54 42.58 o 8 3 1 1144.67 1009.21 51.50 o 9 3 1 1006.40 934.52 62.97 o 10 3 1 112.01 345.22 88.62 o 11 3 1 308.06 276.43 51.18 o 12 3 1 348.18 268.27 53.53 o 13 3 1 311.27 346.58 64.97 o 14 3 1 66.30 104.93 74.29 o 15 3 1 1232.69 1241.53 172.11 o 16 3 1 444.42 653.00 315.05 o -15 4 1 437.47 419.57 148.39 o -14 4 1 158.94 105.22 184.20 o -13 4 1 15.60 63.29 87.74 o -12 4 1 1165.28 1199.13 213.69 o -11 4 1 2789.92 2490.47 282.43 o -10 4 1 53.07 7.54 31.92 o -9 4 1 1014.18 801.93 95.12 o -8 4 1 1814.65 1845.84 124.35 o -7 4 1 55.84 30.46 25.80 o -6 4 1 1789.45 1642.73 114.90 o -5 4 1 577.42 626.07 31.92 o -4 4 1 1070.80 905.28 45.49 o -3 4 1 1991.53 2221.35 91.85 o -2 4 1 4773.59 4936.99 200.48 o -1 4 1 617.90 718.12 69.80 o 0 4 1 736.77 814.67 84.93 o 1 4 1 893.39 985.36 104.96 o 2 4 1 1060.97 961.64 62.80 o 3 4 1 109.10 67.80 48.41 o 4 4 1 3286.02 3469.35 137.80 o 5 4 1 508.22 586.86 49.79 o 6 4 1 307.72 311.92 51.61 o 7 4 1 3191.28 3220.16 115.59 o 8 4 1 1631.49 1705.19 111.18 o 9 4 1 104.36 121.21 29.46 o 10 4 1 416.34 479.94 66.83 o 11 4 1 1730.04 1719.14 260.60 o 12 4 1 738.94 677.26 129.89 o 13 4 1 268.83 156.09 156.09 o 14 4 1 1288.38 1129.17 162.21 o -11 5 1 1032.93 861.33 165.21 o -10 5 1 2197.01 2141.91 203.81 o -9 5 1 774.60 755.03 127.73 o -8 5 1 1288.22 1129.19 204.64 o -7 5 1 1452.12 1317.89 151.73 o -6 5 1 4954.25 4851.00 422.72 o -5 5 1 302.41 305.61 33.45 o -4 5 1 3220.98 3276.34 198.45 o -3 5 1 2153.15 2188.29 125.78 o -2 5 1 259.12 265.77 95.71 o -1 5 1 2224.52 2348.17 268.59 o 0 5 1 6573.43 6612.00 327.38 o 1 5 1 259.07 348.26 75.53 o 2 5 1 2376.34 2694.55 309.59 o 3 5 1 5354.79 5311.78 252.72 o 4 5 1 400.60 416.24 42.80 o 5 5 1 1317.74 1239.61 255.85 o 6 5 1 3381.95 3908.18 365.39 o 7 5 1 346.03 520.38 208.21 o 8 5 1 727.68 793.04 126.36 o 9 5 1 1732.10 1918.84 311.35 o 10 5 1 1490.44 1966.02 310.53 o 11 5 1 547.23 206.29 206.29 o -3 6 1 7.23 -208.48 208.48 o -2 6 1 535.16 248.94 286.80 o -1 6 1 11.08 -130.71 130.71 o 0 6 1 744.29 519.01 207.66 o 1 6 1 1479.99 876.51 232.76 o 2 6 1 250.91 -103.74 110.08 o 3 6 1 112.47 0.00 207.11 o -20 0 2 16.60 434.52 217.26 o -19 0 2 7807.51 7712.94 652.87 o -17 0 2 15978.56 18412.35 1786.34 o -16 0 2 283.78 261.76 83.90 o -15 0 2 5141.33 5248.65 650.75 o -14 0 2 9160.90 9827.21 535.45 o -13 0 2 2861.47 3165.60 277.90 o -12 0 2 15101.11 14733.51 834.92 o -11 0 2 13176.41 13184.11 554.64 o -10 0 2 52490.66 52510.41 2364.68 o -9 0 2 5456.94 5931.80 230.89 o -8 0 2 36422.92 34821.06 2456.36 o -7 0 2 205.60 234.83 43.16 o -6 0 2 4613.82 4493.61 173.95 o -5 0 2 8374.08 8859.26 472.51 o -4 0 2 65588.37 59253.77 1839.60 o -3 0 2 54746.10 50081.81 1607.02 o -2 0 2 13969.10 5383.37 6350.82 o 2 0 2 6248.29 6084.15 232.57 o 3 0 2 73776.58 69521.80 2296.49 o 4 0 2 20131.29 19583.64 670.14 o 5 0 2 88572.01 81508.04 2855.92 o 6 0 2 38319.80 38150.02 1365.43 o 7 0 2 18623.92 17856.52 579.59 o 8 0 2 494.02 534.37 106.98 o 9 0 2 25.50 35.66 53.49 o 10 0 2 24868.12 25312.76 1500.51 o 11 0 2 7729.06 7816.31 286.97 o 12 0 2 18375.88 18381.90 1045.24 o 13 0 2 1873.93 1823.09 151.68 o 14 0 2 15945.54 16794.22 668.81 o 15 0 2 235.17 260.72 40.93 o 16 0 2 32.75 32.09 88.68 o 17 0 2 1994.78 2435.92 317.93 o -19 1 2 2078.03 1639.84 208.58 o -18 1 2 480.84 521.80 115.37 o -17 1 2 45.20 24.90 71.93 o -16 1 2 1524.14 1683.17 123.65 o -15 1 2 11574.56 12425.24 498.58 o -14 1 2 4625.47 4790.99 167.12 o -13 1 2 4900.02 5516.24 177.62 o -12 1 2 6625.79 7037.65 376.80 o -11 1 2 9087.78 9055.13 343.36 o -10 1 2 609.43 651.89 34.89 o -9 1 2 1944.29 2209.12 157.09 o -8 1 2 25496.28 24407.14 715.30 o -7 1 2 105.10 142.76 38.66 o -6 1 2 88326.30 84881.59 1995.42 o -5 1 2 3796.27 3983.58 104.39 o -4 1 2 14539.39 13857.04 498.95 o -3 1 2 1.32 33.71 23.08 o -2 1 2 1657.06 1714.14 66.91 o -1 1 2 32862.25 30741.68 774.53 o 0 1 2 8792.52 8461.66 220.10 o 1 1 2 81115.57 73257.37 1456.33 o 2 1 2 576.67 589.48 24.44 o 3 1 2 40847.41 38616.73 787.01 o 4 1 2 1560.37 1624.70 52.09 o 5 1 2 169.62 228.10 24.64 o 6 1 2 25542.73 24897.43 579.87 o 7 1 2 13011.30 12549.13 378.15 o 8 1 2 25359.64 24369.35 568.35 o 9 1 2 12614.10 12542.41 293.26 o 10 1 2 13421.42 12950.70 329.78 o 11 1 2 1869.97 1984.97 79.43 o 12 1 2 1064.04 1065.34 89.68 o 13 1 2 2065.26 2178.34 89.60 o 14 1 2 7347.67 7438.80 253.15 o 15 1 2 4319.59 4474.43 184.28 o 16 1 2 5438.72 5153.41 386.88 o 17 1 2 2207.35 2197.50 163.38 o 18 1 2 3518.85 2908.02 323.42 o -18 2 2 48.37 15.38 129.48 o -17 2 2 2907.69 2269.01 360.50 o -16 2 2 1103.58 1140.37 90.77 o -15 2 2 3243.87 3240.63 155.54 o -14 2 2 6919.29 7010.04 270.04 o -13 2 2 3515.71 3586.41 149.97 o -12 2 2 7369.43 7456.63 324.73 o -11 2 2 6.05 0.00 52.30 o -10 2 2 4696.35 4754.52 163.44 o -9 2 2 3635.22 3536.74 203.12 o -8 2 2 4497.58 4749.13 152.24 o -7 2 2 21871.76 22034.84 641.93 o -6 2 2 23.34 77.98 27.86 o -5 2 2 26695.54 26717.38 1082.22 o -4 2 2 166.81 204.76 26.06 o -3 2 2 7725.41 7801.85 190.29 o -2 2 2 9957.42 10212.39 276.68 o -1 2 2 29.40 102.39 44.60 o 0 2 2 44123.76 43449.05 1064.64 o 1 2 2 2671.52 2727.76 75.37 o 2 2 2 32192.95 29280.44 1444.58 o 3 2 2 4144.35 4078.16 112.63 o 4 2 2 9506.05 9486.58 293.82 o 5 2 2 10490.38 10524.26 280.52 o 6 2 2 2888.46 3099.48 138.99 o 7 2 2 9650.34 8912.60 280.62 o 8 2 2 6597.87 6407.23 203.49 o 9 2 2 13768.96 14085.08 365.18 o 10 2 2 6051.11 5987.31 176.05 o 11 2 2 262.84 329.08 79.60 o 12 2 2 5735.93 5820.38 280.18 o 13 2 2 799.60 867.06 84.56 o 14 2 2 3995.98 3903.51 173.41 o 15 2 2 6640.10 6118.70 277.17 o 16 2 2 1378.61 1054.00 101.76 o 17 2 2 3105.07 3095.38 320.40 o 18 2 2 379.21 161.83 152.64 o -17 3 2 247.55 423.54 211.77 o -16 3 2 8391.01 7206.02 537.21 o -15 3 2 497.26 461.77 107.16 o -14 3 2 200.11 186.52 72.06 o -13 3 2 551.10 439.28 52.95 o -12 3 2 5716.53 5907.50 231.07 o -11 3 2 12529.10 13551.12 397.31 o -10 3 2 5251.53 5256.48 212.35 o -9 3 2 17304.42 18255.15 693.47 o -8 3 2 293.84 393.85 55.35 o -7 3 2 3370.98 3456.32 109.79 o -6 3 2 52.60 81.91 25.54 o -5 3 2 9494.12 9380.17 287.29 o -4 3 2 7687.52 7744.45 343.58 o -3 3 2 21227.61 20901.81 661.64 o -2 3 2 33050.34 32984.84 756.07 o -1 3 2 7285.20 7337.98 228.72 o 0 3 2 4851.59 4794.58 194.80 o 1 3 2 100.39 172.12 33.58 o 2 3 2 11164.47 11004.82 296.82 o 3 3 2 577.11 642.65 47.63 o 4 3 2 27702.34 27667.13 605.05 o 5 3 2 3294.36 2948.08 107.78 o 6 3 2 19478.47 20470.73 545.76 o 7 3 2 5278.33 5238.60 179.32 o 8 3 2 36.46 87.82 37.26 o 9 3 2 196.91 201.39 58.25 o 10 3 2 1642.89 1714.67 77.14 o 11 3 2 17673.80 17961.33 536.89 o 12 3 2 55.37 14.46 57.18 o 13 3 2 13058.51 12978.44 861.29 o 14 3 2 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