#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:17 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180992 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/72/2207219.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_2207219_Fobs loop_ _publ_author_name 'Hiremath, Rupa' 'Sarjeant, Amy A.' 'Swift, Jennifer A.' _publ_section_title ; Template-directed growth of p-bromoiodobenzene ; _journal_coeditor_code FL6191 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3822 _journal_page_last o3824 _journal_volume 61 _journal_year 2005 _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 97.301 _cell_angle_gamma 90.000 _cell_length_a 4.1120 _cell_length_b 5.7936 _cell_length_c 14.9315 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7507 _cod_data_source_file fl6191Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pBromoiodobenzene in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.45 _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 1 0 0 2636.14 2468.91 8.96 o 2 0 0 535.44 540.80 13.58 o 3 0 0 5363.32 5132.77 20.51 o 4 0 0 3342.44 3470.67 68.44 o 5 0 0 104.76 80.22 17.57 o 1 1 0 15155.77 15070.03 242.99 o 2 1 0 6056.61 5915.17 55.10 o 3 1 0 1135.73 1143.31 8.39 o 4 1 0 380.46 348.47 6.32 o 5 1 0 1539.38 1430.35 28.86 o 0 2 0 5196.32 5009.85 22.52 o 1 2 0 1500.11 1509.89 27.65 o 2 2 0 402.11 404.44 7.01 o 3 2 0 627.26 624.33 11.27 o 4 2 0 857.26 872.35 10.17 o 5 2 0 6.39 5.98 5.64 o 1 3 0 4.82 4.42 1.82 o 2 3 0 10.94 9.62 2.49 o 3 3 0 2.39 3.69 2.16 o 4 3 0 4.92 5.50 4.20 o 5 3 0 0.78 12.84 7.67 o 0 4 0 3101.17 3110.54 26.87 o 1 4 0 618.57 573.60 9.83 o 2 4 0 80.13 71.05 4.24 o 3 4 0 782.64 797.96 12.84 o 4 4 0 494.67 454.77 16.57 o 1 5 0 2721.08 2788.82 58.86 o 2 5 0 2429.49 2520.36 47.33 o 3 5 0 368.54 343.98 10.73 o 4 5 0 192.04 158.56 11.71 o 0 6 0 3057.57 3010.74 68.30 o 1 6 0 1282.56 1302.53 14.72 o 2 6 0 221.34 202.94 8.70 o 3 6 0 977.43 1006.47 31.84 o 1 7 0 724.64 705.35 16.67 o 2 7 0 881.21 879.75 15.88 o -5 1 1 282.14 244.60 9.99 o -4 1 1 0.01 2.75 1.75 o -3 1 1 1202.70 1214.07 14.03 o -2 1 1 4176.89 4243.45 36.88 o -1 1 1 8.67 6.44 2.22 o 1 1 1 8175.31 8086.75 55.65 o 2 1 1 1420.68 1373.80 15.96 o 3 1 1 17.45 14.09 3.06 o 4 1 1 647.31 588.34 16.42 o 5 1 1 301.68 251.96 10.54 o -5 2 1 362.83 346.97 33.26 o -4 2 1 2452.26 2605.83 22.43 o -3 2 1 2402.30 2466.45 14.28 o -2 2 1 1714.28 1769.77 31.11 o -1 2 1 7292.65 7143.10 51.15 o 0 2 1 11476.12 10494.42 29.64 o 1 2 1 686.11 744.73 8.64 o 2 2 1 4516.62 4636.83 55.72 o 3 2 1 4687.15 4811.33 33.26 o 4 2 1 475.98 480.43 14.48 o 5 2 1 29.55 28.62 8.06 o -5 3 1 637.69 716.77 60.73 o -4 3 1 19.09 10.90 4.60 o -3 3 1 4084.74 4258.50 26.22 o -2 3 1 7060.00 7017.92 93.06 o -1 3 1 1048.24 1031.08 22.58 o 0 3 1 1801.52 1736.96 16.24 o 1 3 1 11713.55 11779.12 81.26 o 2 3 1 4944.51 5182.95 72.26 o 3 3 1 173.68 149.92 6.47 o 4 3 1 1364.63 1476.38 19.32 o -4 4 1 1677.77 1810.22 22.56 o -3 4 1 821.01 827.87 12.83 o -2 4 1 397.54 394.76 6.62 o -1 4 1 4254.69 4312.02 55.81 o 0 4 1 4034.30 4024.07 21.50 o 1 4 1 446.77 462.88 7.62 o 2 4 1 2519.08 2524.61 21.27 o 3 4 1 2124.63 2304.74 22.22 o 4 4 1 378.48 400.63 21.68 o -4 5 1 1.13 3.22 2.08 o -3 5 1 475.73 468.82 11.42 o -2 5 1 474.75 494.43 9.45 o -1 5 1 211.19 191.21 6.55 o 0 5 1 237.02 213.44 5.94 o 1 5 1 943.20 919.40 11.51 o 2 5 1 505.61 496.00 10.81 o 3 5 1 21.70 22.45 6.06 o 4 5 1 114.90 83.86 8.69 o -3 6 1 7.96 6.85 4.90 o -2 6 1 0.40 4.78 4.38 o -1 6 1 36.86 28.40 7.06 o 0 6 1 0.08 2.17 2.23 o 1 6 1 4.02 2.40 1.58 o 2 6 1 7.46 5.81 3.96 o 3 6 1 7.13 9.02 6.38 o -2 7 1 371.48 380.84 12.22 o -1 7 1 94.48 90.93 8.11 o 0 7 1 212.73 194.74 12.05 o 1 7 1 361.61 339.35 17.61 o 2 7 1 345.94 324.61 15.45 o -5 0 2 1603.84 1451.43 235.64 o -4 0 2 2241.17 2235.98 17.52 o -3 0 2 291.88 303.52 6.29 o -2 0 2 6167.51 5887.99 46.08 o -1 0 2 31845.90 26127.08 1027.68 o 1 0 2 1061.00 1063.35 7.19 o 2 0 2 10009.18 9645.77 35.71 o 3 0 2 6189.31 5707.53 57.54 o 4 0 2 7.01 5.43 3.70 o 5 0 2 1028.05 944.68 30.64 o -5 1 2 88.12 79.80 7.52 o -4 1 2 686.94 669.59 10.10 o -3 1 2 4177.76 4069.48 54.04 o -2 1 2 7691.44 7935.61 49.77 o -1 1 2 1423.21 1448.73 9.46 o 0 1 2 12189.59 11676.35 64.61 o 1 1 2 9455.13 9301.17 24.88 o 2 1 2 1450.02 1472.25 21.11 o 3 1 2 1334.38 1368.35 10.54 o 4 1 2 3148.59 3159.66 53.75 o 5 1 2 343.31 322.45 19.55 o -5 2 2 301.98 276.58 15.50 o -4 2 2 371.99 376.48 10.09 o -3 2 2 137.02 132.39 5.20 o -2 2 2 1616.99 1560.26 53.78 o -1 2 2 3783.77 3933.57 48.07 o 0 2 2 605.32 624.09 5.00 o 1 2 2 231.81 204.58 7.41 o 2 2 2 1687.00 1724.66 14.00 o 3 2 2 1335.48 1366.36 24.30 o 4 2 2 0.78 6.90 3.15 o 5 2 2 151.39 150.27 11.87 o -5 3 2 15.04 7.57 5.61 o -4 3 2 52.23 42.66 9.29 o -3 3 2 21.53 19.68 4.86 o -2 3 2 53.56 52.25 3.82 o -1 3 2 17.15 23.14 3.01 o 0 3 2 0.30 1.63 1.11 o 1 3 2 102.21 96.34 3.98 o 2 3 2 62.39 58.96 4.58 o 3 3 2 19.66 17.27 4.71 o 4 3 2 28.56 21.18 5.32 o -4 4 2 325.49 332.56 13.21 o -3 4 2 8.67 8.28 3.78 o -2 4 2 571.42 579.04 9.86 o -1 4 2 2628.77 2658.44 25.07 o 0 4 2 527.78 491.58 6.91 o 1 4 2 346.56 315.43 13.42 o 2 4 2 1140.29 1151.02 23.60 o 3 4 2 745.41 790.75 13.14 o 4 4 2 7.10 7.86 4.76 o -4 5 2 268.72 212.88 16.90 o -3 5 2 1786.01 1871.37 29.26 o -2 5 2 1424.44 1475.64 12.57 o -1 5 2 9.85 7.64 3.20 o 0 5 2 3847.89 3879.85 43.95 o 1 5 2 2477.22 2477.50 27.57 o 2 5 2 416.33 384.66 10.43 o 3 5 2 571.02 574.40 12.26 o 4 5 2 1050.34 1121.56 37.55 o -3 6 2 43.63 28.66 7.65 o -2 6 2 1147.64 1182.21 22.54 o -1 6 2 2869.92 2973.10 27.79 o 0 6 2 878.12 870.62 11.57 o 1 6 2 388.48 370.90 9.22 o 2 6 2 1706.34 1818.87 19.17 o 3 6 2 1166.87 1254.10 28.01 o -2 7 2 482.26 473.29 13.46 o -1 7 2 22.44 19.06 5.71 o 0 7 2 798.58 801.09 20.11 o 1 7 2 1048.76 1062.12 15.45 o 2 7 2 92.77 81.96 10.29 o -5 1 3 0.54 3.29 2.70 o -4 1 3 890.65 877.34 24.53 o -3 1 3 1367.52 1334.84 21.06 o -2 1 3 183.35 168.83 4.23 o -1 1 3 1100.09 1054.82 11.39 o 0 1 3 6165.02 6261.70 29.36 o 1 1 3 2533.81 2541.06 11.85 o 2 1 3 275.15 285.82 5.19 o 3 1 3 1038.24 1051.71 22.21 o 4 1 3 756.84 693.15 25.15 o 5 1 3 35.06 19.37 6.20 o -5 2 3 1099.09 1103.82 38.71 o -4 2 3 808.01 826.86 16.05 o -3 2 3 1239.30 1254.63 9.97 o -2 2 3 4898.10 4720.96 56.95 o -1 2 3 9295.51 9525.65 77.20 o 0 2 3 38.99 44.33 2.18 o 1 2 3 6403.24 6616.50 54.26 o 2 2 3 7411.68 7543.56 54.48 o 3 2 3 597.78 522.83 11.68 o 4 2 3 167.44 152.69 6.93 o 5 2 3 1237.92 1241.02 22.73 o -5 3 3 11.07 7.49 6.40 o -4 3 3 2247.62 2342.01 22.89 o -3 3 3 3578.06 3636.40 32.97 o -2 3 3 526.10 523.99 7.91 o -1 3 3 2541.78 2502.61 16.06 o 0 3 3 13304.39 12684.72 201.32 o 1 3 3 4417.02 4503.38 46.88 o 2 3 3 382.99 377.71 7.91 o 3 3 3 2930.32 3116.84 24.11 o 4 3 3 2042.43 2089.61 56.40 o -4 4 3 174.07 167.66 11.04 o -3 4 3 226.99 214.37 8.57 o -2 4 3 3509.79 3551.37 30.89 o -1 4 3 3245.82 3307.58 20.90 o 0 4 3 124.26 116.06 4.21 o 1 4 3 3868.45 3913.05 24.01 o 2 4 3 2570.00 2688.19 36.91 o 3 4 3 737.30 727.33 19.74 o 4 4 3 225.32 213.60 11.24 o -4 5 3 201.40 176.59 12.74 o -3 5 3 273.28 291.72 10.22 o -2 5 3 149.55 131.21 6.29 o -1 5 3 293.06 280.34 7.47 o 0 5 3 1313.73 1359.28 15.95 o 1 5 3 245.73 238.66 8.57 o 2 5 3 4.26 3.07 3.04 o 3 5 3 278.60 263.87 10.65 o -3 6 3 10.67 6.76 4.85 o -2 6 3 35.39 32.84 6.04 o -1 6 3 25.26 21.06 4.91 o 0 6 3 39.55 39.66 6.56 o 1 6 3 33.61 29.36 5.66 o 2 6 3 19.49 11.28 4.92 o 3 6 3 2.80 3.93 2.73 o -2 7 3 0.43 2.97 3.55 o -1 7 3 123.35 109.02 7.75 o 0 7 3 474.54 464.92 10.41 o 1 7 3 337.37 325.37 11.20 o 2 7 3 45.53 40.11 8.59 o -4 0 4 53.50 47.21 7.53 o -3 0 4 5129.79 5183.91 59.51 o -2 0 4 10524.49 10570.09 159.33 o -1 0 4 3781.48 3707.58 12.63 o 0 0 4 4089.24 3835.64 94.87 o 1 0 4 14688.52 13256.98 230.19 o 2 0 4 8926.61 8994.97 47.22 o 3 0 4 105.00 97.63 4.67 o 4 0 4 1797.07 1857.38 106.29 o 5 0 4 1350.02 1421.19 24.25 o -5 1 4 385.15 344.20 17.82 o -4 1 4 2493.06 2592.14 18.15 o -3 1 4 2381.92 2452.92 27.11 o -2 1 4 795.32 799.20 6.57 o -1 1 4 8366.53 8331.43 65.00 o 0 1 4 12349.08 12377.58 67.94 o 1 1 4 962.08 1031.02 7.51 o 2 1 4 3442.20 3406.48 38.10 o 3 1 4 4770.49 5012.50 41.07 o 4 1 4 618.46 608.58 17.82 o 5 1 4 30.87 21.44 6.67 o -5 2 4 261.50 233.96 11.06 o -4 2 4 0.95 3.97 3.56 o -3 2 4 906.77 903.68 14.08 o -2 2 4 2045.67 1982.47 51.31 o -1 2 4 341.48 327.04 5.43 o 0 2 4 117.63 96.57 2.57 o 1 2 4 4078.03 4211.75 113.83 o 2 2 4 1068.57 1057.12 12.71 o 3 2 4 1.07 4.42 2.65 o 4 2 4 346.96 366.86 11.46 o -5 3 4 24.12 13.01 6.82 o -4 3 4 25.70 26.30 7.26 o -3 3 4 51.76 47.16 6.27 o -2 3 4 6.48 9.72 3.89 o -1 3 4 44.23 47.05 6.79 o 0 3 4 2.84 6.33 2.41 o 1 3 4 38.15 34.76 2.45 o 2 3 4 38.42 36.92 4.11 o 3 3 4 92.53 86.20 6.50 o 4 3 4 7.67 7.50 4.07 o -4 4 4 0.88 4.43 4.08 o -3 4 4 415.53 411.38 10.98 o -2 4 4 1886.37 1882.76 15.36 o -1 4 4 264.41 270.70 11.47 o 0 4 4 657.42 631.55 12.01 o 1 4 4 1250.34 1273.88 31.02 o 2 4 4 1106.78 1117.82 12.92 o 3 4 4 1.77 5.92 4.08 o 4 4 4 441.03 436.95 14.29 o -4 5 4 919.17 919.46 18.25 o -3 5 4 735.89 766.20 13.53 o -2 5 4 72.56 75.36 5.99 o -1 5 4 3675.55 3747.49 30.91 o 0 5 4 2239.80 2329.02 19.77 o 1 5 4 263.95 251.14 10.67 o 2 5 4 1062.82 1093.72 17.99 o 3 5 4 1783.05 1895.93 40.42 o -3 6 4 736.96 725.90 15.14 o -2 6 4 2280.72 2386.89 17.77 o -1 6 4 382.01 370.52 12.52 o 0 6 4 462.40 445.01 10.25 o 1 6 4 2556.06 2620.27 31.75 o 2 6 4 1169.74 1168.50 29.34 o 3 6 4 0.24 6.20 5.33 o -2 7 4 46.08 25.86 8.26 o -1 7 4 737.03 759.39 25.09 o 0 7 4 1051.21 1014.54 26.59 o 1 7 4 51.39 43.03 9.17 o -5 1 5 466.78 503.51 21.19 o -4 1 5 505.93 503.87 8.73 o -3 1 5 110.36 101.83 2.64 o -2 1 5 1516.34 1464.28 19.59 o -1 1 5 3157.82 3177.93 30.67 o 0 1 5 2849.56 3021.29 19.36 o 1 1 5 1048.35 1157.89 12.37 o 2 1 5 1475.85 1415.24 13.68 o 3 1 5 1340.67 1429.75 26.50 o 4 1 5 4.43 5.79 4.04 o 5 1 5 160.29 135.63 13.74 o -5 2 5 206.71 180.85 16.31 o -4 2 5 606.74 596.82 10.63 o -3 2 5 3712.33 3806.62 18.86 o -2 2 5 4019.67 4049.44 38.74 o -1 2 5 4.00 7.56 2.69 o 0 2 5 8173.16 8302.06 40.11 o 1 2 5 8389.10 8530.23 27.82 o 2 2 5 633.73 648.20 10.54 o 3 2 5 753.53 741.23 11.50 o 4 2 5 2128.00 2259.93 60.52 o -4 3 5 1828.98 1945.05 25.07 o -3 3 5 116.89 106.33 7.08 o -2 3 5 2663.10 2643.90 16.31 o -1 3 5 10153.91 10669.90 59.68 o 0 3 5 3101.51 3097.73 28.93 o 1 3 5 708.50 671.80 23.61 o 2 3 5 5438.41 5480.65 101.09 o 3 3 5 2824.53 2896.04 34.49 o 4 3 5 54.76 36.22 7.35 o -4 4 5 181.82 174.75 18.66 o -3 4 5 2262.07 2275.10 43.89 o -2 4 5 2080.06 2189.11 15.35 o -1 4 5 22.06 22.06 3.72 o 0 4 5 3265.82 3320.61 41.82 o 1 4 5 3674.94 3701.70 63.93 o 2 4 5 643.79 657.26 14.35 o 3 4 5 601.72 617.75 13.66 o 4 4 5 1015.75 1062.83 36.52 o -4 5 5 197.01 175.90 20.02 o -3 5 5 56.53 50.96 7.78 o -2 5 5 358.27 347.61 8.13 o -1 5 5 966.77 987.84 17.24 o 0 5 5 127.35 112.22 5.26 o 1 5 5 2.58 5.01 4.16 o 2 5 5 704.17 705.53 18.95 o 3 5 5 317.72 295.76 11.71 o -3 6 5 0.70 4.34 3.81 o -2 6 5 6.25 5.93 3.57 o -1 6 5 38.42 36.71 5.09 o 0 6 5 87.26 74.74 13.42 o 1 6 5 11.14 6.56 4.57 o 2 6 5 25.47 20.86 6.76 o -2 7 5 40.74 28.77 7.67 o -1 7 5 635.10 646.44 11.06 o 0 7 5 176.73 172.61 12.61 o 1 7 5 99.79 84.23 9.44 o -5 0 6 4.28 6.03 8.00 o -4 0 6 2479.70 2616.25 34.00 o -3 0 6 4970.60 5090.66 44.92 o -2 0 6 1929.40 2018.22 10.26 o -1 0 6 6390.54 6464.24 103.51 o 0 0 6 13652.18 12807.87 355.32 o 1 0 6 7956.24 8038.83 131.65 o 2 0 6 312.43 292.58 10.69 o 3 0 6 3464.23 3700.30 63.73 o 4 0 6 2636.90 2777.02 30.37 o -5 1 6 1097.69 1144.25 28.33 o -4 1 6 603.55 653.76 12.03 o -3 1 6 325.71 318.51 4.73 o -2 1 6 6842.21 6728.35 84.75 o -1 1 6 7670.30 7441.31 85.89 o 0 1 6 84.12 99.67 6.67 o 1 1 6 4901.65 5053.23 71.70 o 2 1 6 6007.88 6085.75 56.86 o 3 1 6 1063.93 1035.80 20.53 o 4 1 6 249.89 243.97 12.64 o -5 2 6 20.27 10.61 6.77 o -4 2 6 362.31 352.19 10.74 o -3 2 6 1045.18 1063.14 11.58 o -2 2 6 247.18 229.40 6.23 o -1 2 6 480.65 433.62 6.64 o 0 2 6 4137.39 4343.32 37.17 o 1 2 6 612.09 565.73 13.40 o 2 2 6 1.39 6.30 3.08 o 3 2 6 775.71 783.93 13.85 o 4 2 6 485.21 470.19 20.92 o -4 3 6 14.91 9.12 5.46 o -3 3 6 2.24 4.07 2.81 o -2 3 6 90.85 87.71 4.69 o -1 3 6 79.17 83.58 4.92 o 0 3 6 31.02 34.13 2.45 o 1 3 6 7.05 6.88 1.70 o 2 3 6 53.29 43.08 6.71 o 3 3 6 11.06 9.74 4.37 o 4 3 6 2.20 12.02 5.90 o -4 4 6 282.48 280.66 11.93 o -3 4 6 1094.98 1098.23 16.41 o -2 4 6 41.35 31.05 4.44 o -1 4 6 625.27 609.48 13.63 o 0 4 6 1247.55 1252.99 9.00 o 1 4 6 1193.75 1231.13 24.24 o 2 4 6 69.36 58.22 19.34 o 3 4 6 709.98 735.10 17.51 o 4 4 6 250.25 229.03 19.05 o -4 5 6 392.10 380.75 14.64 o -3 5 6 211.45 198.40 10.17 o -2 5 6 2407.50 2481.07 29.76 o -1 5 6 1794.80 1750.94 17.98 o 0 5 6 41.81 38.18 4.18 o 1 5 6 1327.55 1354.12 17.24 o 2 5 6 2649.53 2856.64 30.85 o 3 5 6 250.83 230.04 15.01 o -3 6 6 1385.06 1484.94 22.39 o -2 6 6 120.87 107.46 8.03 o -1 6 6 546.30 530.53 14.93 o 0 6 6 2673.71 2831.48 41.42 o 1 6 6 992.69 992.27 19.19 o 2 6 6 6.51 9.56 5.86 o -1 7 6 788.68 790.09 14.59 o 0 7 6 10.83 10.99 6.63 o 1 7 6 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