#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103449.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_2103449_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Howie, R. Alan' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, Solange M. S. V.' 'Wardell, James L.' _publ_section_title ; Nine isomeric nitrobenzylidene-iodoanilines: interplay of C---H···O hydrogen bonds, iodo···nitro interactions and aromatic \p···\p stacking interactions ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 864 _journal_page_last 876 _journal_volume 58 _journal_year 2002 _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 114.185 _cell_angle_gamma 90.000 _cell_length_a 52.4580 _cell_length_b 4.3786 _cell_length_c 23.5973 _exptl_crystal_F_000 2720.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file na0138VIIsup8.hkl _[local]_cod_data_source_block VII #BEGIN Tags that were not found in dictionaries: _shelx_title ' FP5' _shelx_refln_list_code 4 _shelx_F_calc_maximum 963.51 _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 12 0 0 27657.89 27685.16 2746.04 o 14 0 0 21912.11 22271.25 2733.45 o 16 0 0 296018.28 315627.34 12538.69 o 18 0 0 177872.36 185392.67 8577.20 o 20 0 0 5801.64 8238.13 2746.04 o 22 0 0 250728.05 257829.27 9726.54 o 24 0 0 317448.41 337202.41 14481.47 o 26 0 0 2587.45 2746.04 2746.04 o 28 0 0 5869.01 5492.09 2746.04 o 30 0 0 3781.49 2746.04 2746.04 o 32 0 0 76180.13 74117.97 5492.09 o 34 0 0 18828.69 27460.43 5492.09 o 36 0 0 98138.72 101603.60 10984.17 o 38 0 0 56545.09 65930.23 8238.13 o 40 0 0 161908.66 167609.41 16501.45 o 42 0 0 5574.68 8238.13 5492.09 o 44 0 0 381.08 0.00 2746.04 o 46 0 0 3889.60 5492.09 5492.09 o 48 0 0 7050.05 11009.37 5492.09 o 50 0 0 2806.65 8263.32 5517.28 o 52 0 0 6254.85 5517.28 8263.32 o 54 0 0 32516.29 13780.60 8263.32 o 56 0 0 37705.75 46884.28 11034.56 o 58 0 0 694.01 0.00 5517.28 o 62 0 0 18256.08 11059.75 11059.75 o 5 1 0 9516.23 8288.51 2771.24 o 7 1 0 204364.25 206810.34 4727.54 o 9 1 0 145791.58 140442.05 3559.83 o 13 1 0 96281.36 96826.36 4141.01 o 15 1 0 46686.96 46790.07 1662.79 o 17 1 0 9356.42 9551.77 1230.30 o 19 1 0 21899.57 22982.03 1585.43 o 21 1 0 2457.15 2746.04 1585.43 o 23 1 0 70723.29 71473.84 3519.32 o 25 1 0 32433.46 29726.90 2078.53 o 27 1 0 5617.05 3661.39 1585.43 o 29 1 0 63159.22 67941.03 4231.96 o 31 1 0 90725.05 91146.26 5507.88 o 33 1 0 14551.07 16966.91 2809.03 o 35 1 0 9953.43 8271.62 2474.11 o 37 1 0 8184.14 5500.46 2458.38 o 39 1 0 435.61 2758.58 1950.59 o 41 1 0 31625.49 33784.15 4598.59 o 43 1 0 17.78 1379.29 1950.59 o 45 1 0 1655.49 2762.79 2474.11 o 47 1 0 30572.47 24966.43 5851.78 o 49 1 0 12566.65 16769.58 3901.18 o 51 1 0 10613.05 11034.33 8225.53 o 53 1 0 17929.15 16576.69 5851.78 o 55 1 0 3902.74 8238.13 8238.13 o 57 1 0 222.61 5492.09 11009.37 o 59 1 0 151.95 -5517.28 8263.32 o 61 1 0 1190.39 2746.04 8263.32 o 0 2 0 160.16 2771.24 2771.24 o 2 2 0 18585.28 18808.45 1385.53 o 4 2 0 55363.87 56507.03 1386.39 o 6 2 0 19124.90 20173.65 1752.84 o 8 2 0 7.70 0.00 1595.08 o 10 2 0 124640.19 123438.52 3673.85 o 12 2 0 164596.28 167070.20 5742.03 o 14 2 0 28903.80 28649.79 1541.46 o 16 2 0 2840.79 4137.87 1950.59 o 18 2 0 10.22 0.00 1950.59 o 20 2 0 8700.98 9944.42 1968.41 o 22 2 0 1884.99 2771.24 1959.56 o 24 2 0 5194.82 5567.55 1968.41 o 26 2 0 28670.13 30432.59 3919.00 o 28 2 0 78366.93 86826.02 7781.39 o 30 2 0 15702.57 14214.90 1599.84 o 32 2 0 6975.25 8300.54 1959.32 o 34 2 0 14451.86 18093.17 3909.94 o 36 2 0 3563.02 2796.43 2796.43 o 38 2 0 1003.18 4615.69 2491.99 o 40 2 0 237.06 -2796.43 2796.43 o 42 2 0 17807.64 13842.55 3918.63 o 44 2 0 25792.23 16476.26 8238.13 o 46 2 0 1125.57 0.00 5492.09 o 50 2 0 14604.04 19247.49 8263.32 o 52 2 0 8759.80 5492.09 8263.32 o 54 2 0 1189.10 -2746.04 5517.28 o 56 2 0 264.75 5517.28 8263.32 o 58 2 0 577.59 2746.04 8263.32 o 1 3 0 116.17 0.00 1595.08 o 3 3 0 39879.66 38107.32 1543.08 o 5 3 0 66602.15 67989.48 2383.18 o 7 3 0 32995.80 31103.02 1185.53 o 9 3 0 7590.48 4156.85 1599.97 o 11 3 0 3147.21 1385.62 1385.62 o 13 3 0 2191.30 5517.28 2771.24 o 15 3 0 8055.27 8330.41 1604.78 o 17 3 0 12744.56 12372.75 1540.92 o 19 3 0 49413.95 50471.14 2995.30 o 21 3 0 49663.53 48862.74 4601.32 o 25 3 0 326.06 4156.85 1959.56 o 27 3 0 1212.40 2771.24 1959.56 o 31 3 0 16508.41 19348.27 5517.28 o 33 3 0 13868.66 11034.56 5517.28 o 35 3 0 3636.04 11034.56 5517.28 o 37 3 0 15441.70 11009.37 5517.28 o 39 3 0 0.05 0.00 2746.04 o 41 3 0 6297.69 8263.32 5492.09 o 43 3 0 8872.33 2746.04 5492.09 o 45 3 0 9539.15 5492.09 5492.09 o 47 3 0 3767.95 2746.04 5492.09 o 49 3 0 3419.79 0.00 8263.32 o 51 3 0 1502.24 -2746.04 8263.32 o 0 4 0 677.32 -2771.24 2771.24 o 2 4 0 3303.20 1656.66 2869.52 o 4 4 0 77.26 0.00 2771.24 o 6 4 0 3935.43 4163.12 4250.17 o 8 4 0 164.67 0.00 5517.28 o 10 4 0 93.97 1839.09 1733.91 o 12 4 0 18.17 -1595.08 1595.08 o 14 4 0 1063.16 -1109.50 2357.17 o 16 4 0 51.75 553.20 1853.95 o 18 4 0 710.10 -2771.24 5542.47 o 20 4 0 276.27 3459.24 2266.09 o 22 4 0 3377.80 5554.95 8288.52 o 24 4 0 444.94 0.00 5542.47 o 26 4 0 2750.30 0.00 2796.43 o 30 4 0 497.08 -2771.24 5567.67 o 32 4 0 15.99 5567.67 5567.67 o 34 4 0 6.19 0.00 5542.47 o 36 4 0 821.13 5542.47 5542.47 o 38 4 0 1730.50 -8313.71 8313.71 o 42 4 0 187.23 5517.28 5517.28 o 1 5 0 943.48 1107.48 4592.80 o 3 5 0 9647.46 21315.89 6627.18 o 5 5 0 9300.02 7191.05 5504.68 o 7 5 0 2080.41 5517.28 5517.28 o 9 5 0 322.79 2746.04 5517.28 o 11 5 0 65.82 2746.04 8263.32 o 13 5 0 7703.32 6923.66 5878.36 o 15 5 0 658.44 12.60 3919.00 o 17 5 0 8757.09 6348.26 6672.75 o 19 5 0 20365.61 25136.01 4233.70 o 21 5 0 8016.33 6927.52 3918.63 o 23 5 0 54.73 -4386.40 6691.04 o 25 5 0 65.58 8414.48 11236.10 o 27 5 0 2064.13 8414.48 8414.48 o 29 5 0 256.53 -2771.24 8338.90 o -61 1 1 5293.66 -2746.04 8263.32 o -59 1 1 294.97 8238.13 8238.13 o -57 1 1 8868.36 5492.09 8238.13 o -55 1 1 16467.02 19308.12 6617.41 o -53 1 1 11386.33 8685.66 6641.76 o -51 1 1 3912.45 9370.62 4582.47 o -49 1 1 4426.66 6063.34 4582.47 o -47 1 1 19067.45 16551.49 5851.78 o -45 1 1 2338.53 -920.93 2474.11 o -43 1 1 22476.12 24134.25 4030.89 o -41 1 1 36410.04 33065.20 3901.18 o -39 1 1 66722.98 60004.89 6625.77 o -37 1 1 13207.55 13733.93 2460.59 o -35 1 1 3432.36 2746.04 2746.04 o -33 1 1 1426.11 4137.87 1950.59 o -31 1 1 1193.78 0.00 1941.75 o -29 1 1 2106.43 2758.58 1950.59 o -27 1 1 50367.08 47909.90 3175.68 o -25 1 1 58449.86 63776.73 4584.17 o -23 1 1 145083.08 148738.36 6621.71 o -21 1 1 2489.01 0.00 2746.04 o -19 1 1 5529.35 4818.17 1373.02 o -17 1 1 40359.45 39995.44 1379.28 o -15 1 1 24231.51 25004.85 1230.30 o -13 1 1 16271.68 17023.69 1122.76 o -11 1 1 100620.41 103892.88 3113.35 o -9 1 1 129850.27 135414.47 3657.39 o -7 1 1 76100.68 75913.50 1868.41 o -5 1 1 10621.28 11110.14 2771.24 o -3 1 1 75488.75 77200.77 2101.63 o -1 1 1 156930.47 159324.92 3424.40 o 1 1 1 94362.28 97092.14 2774.33 o 5 1 1 119336.06 120787.09 3717.38 o 9 1 1 8944.96 8277.56 1234.61 o 11 1 1 8661.89 7202.23 1236.93 o 13 1 1 177552.80 182018.59 6687.38 o 15 1 1 97398.59 99390.71 3315.11 o 17 1 1 42306.96 44028.95 1527.49 o 19 1 1 2151.97 2758.58 1950.59 o 21 1 1 27704.81 29062.00 1831.62 o 23 1 1 39191.85 42396.55 2902.92 o 25 1 1 12319.71 12054.37 1585.43 o 27 1 1 20349.37 21527.50 1831.62 o 29 1 1 33987.89 37091.95 2935.23 o 31 1 1 46375.41 43052.64 4232.43 o 33 1 1 7685.48 8263.21 1950.59 o 35 1 1 24790.20 24142.01 4207.24 o 37 1 1 24588.63 24865.55 5517.28 o 39 1 1 20850.10 22382.20 3901.18 o 41 1 1 9876.91 11059.75 5542.47 o 43 1 1 6.09 -1379.29 1950.59 o 45 1 1 584.51 0.00 2474.11 o 47 1 1 69.15 -4598.59 4598.59 o 49 1 1 218.19 -1379.29 3901.18 o 51 1 1 5536.78 8271.59 11009.37 o 53 1 1 17067.61 17966.63 5860.78 o 55 1 1 12169.86 14628.11 6647.32 o 57 1 1 161.90 2746.04 5517.28 o 59 1 1 2383.22 0.00 8263.32 o -58 2 1 2079.16 2746.04 8263.32 o -56 2 1 8680.32 13755.41 13755.41 o -54 2 1 12442.87 -5492.09 5492.09 o -52 2 1 3112.62 -5492.09 5492.09 o -50 2 1 14680.96 21993.54 8238.13 o -46 2 1 9414.25 5492.09 5492.09 o -44 2 1 70.01 5492.09 5492.09 o -42 2 1 2547.12 1385.50 3918.63 o -40 2 1 3415.71 4632.38 2491.99 o -38 2 1 11995.41 11031.63 2464.95 o -36 2 1 785.01 1385.50 1959.32 o -34 2 1 37163.32 37849.13 3918.63 o -32 2 1 78717.03 84503.91 10555.89 o -30 2 1 46530.23 49786.98 3544.89 o -28 2 1 569.27 923.69 1599.84 o -26 2 1 8334.71 10324.70 1599.97 o -24 2 1 5786.48 7754.37 1803.97 o -22 2 1 509.20 0.00 1959.56 o -20 2 1 3096.21 5517.28 2746.04 o -18 2 1 25770.35 25372.80 1854.49 o -16 2 1 115741.48 115865.71 5243.98 o -14 2 1 12768.83 13258.98 1385.62 o -12 2 1 25442.13 25623.62 1239.33 o -10 2 1 142146.63 149967.55 5138.47 o -8 2 1 82049.88 83986.13 2771.24 o -6 2 1 5223.20 5537.35 1237.06 o -4 2 1 1157.73 -1959.56 1959.56 o -2 2 1 19850.51 20197.88 1092.09 o 0 2 1 43951.03 43556.19 1111.89 o 2 2 1 13379.55 13694.28 1046.05 o 4 2 1 22001.36 21677.35 1239.27 o 6 2 1 158889.17 159901.38 4639.15 o 8 2 1 115859.60 114016.79 3919.73 o 10 2 1 33109.62 32266.18 1241.44 o 12 2 1 34726.55 35536.45 1385.53 o 14 2 1 22460.85 20879.40 1249.01 o 16 2 1 707.30 -1379.29 1950.59 o 18 2 1 4150.59 2783.78 1968.41 o 20 2 1 39959.00 41755.72 4533.29 o 22 2 1 69659.61 68285.01 5895.77 o 24 2 1 33440.12 37143.34 3199.68 o 26 2 1 40.54 -923.69 1599.84 o 28 2 1 25824.27 23149.78 3194.94 o 30 2 1 64304.29 70477.52 5860.54 o 32 2 1 25248.50 18565.18 4257.63 o 34 2 1 1502.51 1379.29 1950.59 o 36 2 1 581.63 -1839.02 2462.79 o 38 2 1 8139.49 8238.13 2746.04 o 40 2 1 10429.09 11135.33 5567.67 o 42 2 1 882.84 4153.47 4182.05 o 44 2 1 30120.87 21993.54 8238.13 o 46 2 1 28652.78 35748.95 8263.32 o 48 2 1 4634.98 5492.09 8263.32 o 50 2 1 628.25 5517.28 5517.28 o 52 2 1 4814.19 2746.04 8263.32 o 54 2 1 38.99 -2746.04 11034.56 o 56 2 1 764.47 5517.28 8263.32 o -53 3 1 9855.39 16526.64 11009.37 o -51 3 1 11743.19 15349.26 8263.32 o -49 3 1 3493.41 2208.93 4588.50 o -47 3 1 4550.25 2758.64 5504.68 o -45 3 1 7594.48 3308.35 11021.96 o -43 3 1 1436.24 0.00 5517.28 o -41 3 1 17718.54 16526.64 6890.30 o -39 3 1 5089.50 -912.56 2458.38 o -37 3 1 7917.61 5529.88 3901.31 o -35 3 1 29825.27 34044.41 4592.80 o -33 3 1 2507.38 1385.62 1959.56 o -31 3 1 24503.65 29615.18 4611.62 o -29 3 1 34085.71 40756.03 4611.62 o -27 3 1 1460.05 1385.62 1959.56 o -25 3 1 5325.17 5559.28 2783.83 o -23 3 1 15832.16 16643.97 3204.71 o -21 3 1 415.25 0.00 1388.74 o -19 3 1 25948.50 27887.63 1488.93 o -17 3 1 30478.30 31228.83 1492.80 o -15 3 1 7952.16 8313.71 2771.24 o -13 3 1 70596.41 69371.11 3633.33 o -11 3 1 40151.14 40440.01 2986.37 o -9 3 1 2138.59 1385.62 1599.97 o -7 3 1 34859.36 35637.32 1752.68 o -5 3 1 159.11 2779.58 1604.78 o -3 3 1 7504.92 8606.60 1604.78 o -1 3 1 42199.53 40667.26 1610.85 o 1 3 1 802.68 0.00 1385.62 o 3 3 1 43091.92 42315.73 2480.88 o 5 3 1 28826.52 28576.75 1434.06 o 7 3 1 1222.79 692.81 1385.62 o 9 3 1 33477.35 33407.68 1969.53 o 11 3 1 18929.25 13653.33 4631.99 o 13 3 1 2287.76 2771.24 1599.97 o 15 3 1 6433.27 6939.55 1382.44 o 17 3 1 615.29 0.00 1382.44 o 19 3 1 13564.89 13738.72 1969.43 o 21 3 1 25456.44 27800.39 3928.00 o 23 3 1 1157.75 0.00 2771.24 o 25 3 1 42928.03 49806.67 8313.71 o 27 3 1 26147.45 27636.78 5517.28 o 29 3 1 655.53 0.00 2771.24 o 31 3 1 22327.44 30332.44 5517.28 o 35 3 1 6540.89 5492.09 5492.09 o 37 3 1 4263.32 8263.32 5492.09 o 39 3 1 1392.26 5492.09 8238.13 o 41 3 1 5865.75 16501.45 8238.13 o 43 3 1 14809.71 16501.45 8238.13 o 45 3 1 2529.10 13755.41 5492.09 o 47 3 1 5637.01 11009.37 8263.32 o 49 3 1 8445.33 16526.64 8263.32 o -44 4 1 13879.09 8288.52 5517.28 o -42 4 1 18033.17 22119.50 11059.75 o -38 4 1 10054.14 16652.61 8313.71 o -36 4 1 21055.29 22220.28 5567.67 o -34 4 1 5494.48 8338.90 5567.67 o -30 4 1 58.71 -2796.43 2796.43 o -28 4 1 11696.60 11135.33 5567.67 o -26 4 1 25155.78 19735.60 7016.27 o -24 4 1 2701.47 4632.61 3209.49 o -22 4 1 23770.81 29133.36 8389.29 o -20 4 1 53303.85 62051.19 4809.43 o -18 4 1 4665.28 3694.93 3471.77 o -16 4 1 36.39 926.55 2476.40 o -14 4 1 1378.56 -2762.86 4144.26 o -12 4 1 53.84 -554.25 1847.49 o -10 4 1 5701.61 6915.49 1959.56 o -8 4 1 1325.50 1844.68 2476.40 o -6 4 1 50976.30 55610.68 7775.18 o -4 4 1 64031.93 66849.65 4814.34 o -2 4 1 10024.86 11700.71 2262.70 o 0 4 1 14386.96 13630.68 2262.70 o 2 4 1 31963.49 30659.95 2796.43 o 4 4 1 23049.42 27913.91 2796.43 o 6 4 1 110.24 -1385.62 1959.56 o 8 4 1 2154.19 3463.26 2260.98 o 10 4 1 23368.15 19634.40 3195.01 o 12 4 1 41727.17 42266.30 3542.93 o 14 4 1 10504.06 8305.13 3195.01 o 16 4 1 25807.48 21666.65 4081.28 o 18 4 1 58080.03 70536.47 8112.16 o 20 4 1 48048.41 50007.79 5878.60 o 22 4 1 487.38 -1844.68 2476.40 o 24 4 1 361.71 2796.43 2796.43 o 26 4 1 303.39 -5567.67 5567.67 o 28 4 1 2079.52 8338.90 5567.67 o 30 4 1 18.87 0.00 5567.67 o 32 4 1 6933.04 2771.24 5542.47 o 34 4 1 34191.30 33254.83 8313.71 o 36 4 1 22413.98 22144.70 8313.71 o 38 4 1 157.66 2771.24 11059.75 o 42 4 1 9036.13 2746.04 5517.28 o -29 5 1 9940.14 11084.95 5542.47 o -27 5 1 3315.56 4183.91 5904.90 o -25 5 1 220.84 2353.33 6654.12 o -23 5 1 482.60 -1582.41 4205.27 o -21 5 1 589.64 2758.48 2250.56 o -19 5 1 4646.38 4154.64 6953.28 o -17 5 1 481.44 -1511.05 4934.40 o -15 5 1 1160.71 3314.37 11110.14 o -13 5 1 30652.31 29112.52 5869.59 o -11 5 1 13272.10 16526.64 8263.32 o -9 5 1 383.93 -5517.28 8263.32 o -7 5 1 5461.40 0.00 5517.28 o -5 5 1 1282.75 5517.28 5517.28 o -3 5 1 526.07 0.00 4592.80 o -1 5 1 2630.32 0.00 3901.31 o 1 5 1 4243.23 6899.74 3910.18 o 3 5 1 18658.38 22103.96 5860.78 o 5 5 1 3913.26 6907.03 5860.78 o 7 5 1 26.90 8263.32 8263.32 o 9 5 1 11410.15 16526.64 8263.32 o 11 5 1 9187.64 20711.30 7028.86 o 13 5 1 280.80 1654.60 4605.54 o 15 5 1 1464.31 2779.51 5887.08 o 17 5 1 139.87 1109.45 8351.50 o 19 5 1 39.33 -1658.55 4613.90 o 21 5 1 9429.97 6696.02 4363.39 o 23 5 1 3589.86 5517.28 5517.28 o 25 5 1 11703.05 15581.77 4628.60 o 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