#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218909.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_2218909_Fobs loop_ _publ_author_name 'Ali, Qamar' 'Hussain, Zahid' 'Shah, Muhammad Raza' 'VanDerveer, Donald' _publ_section_title ; 4-Iodo-3,3'-dimethoxybiphenyl ; _journal_coeditor_code BT2736 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1377 _journal_volume 64 _journal_year 2008 _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 90.677 _cell_angle_gamma 90.000 _cell_length_a 11.9321 _cell_length_b 15.3818 _cell_length_c 6.9940 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8286 _[local]_cod_data_source_file bt2736Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' qami in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 163.98 _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 2 0 0 6736.23 6640.98 80.17 o 4 0 0 14022.76 13386.78 317.34 o 5 0 0 275.69 285.06 7.37 o 6 0 0 10472.17 10555.33 109.03 o 7 0 0 21016.53 21996.05 365.86 o 8 0 0 665.84 645.76 20.45 o 9 0 0 1624.15 1559.05 26.75 o 10 0 0 8688.72 9097.49 146.69 o 11 0 0 3177.69 3342.79 64.65 o 12 0 0 10.53 10.95 12.15 o 13 0 0 1665.85 1582.43 31.29 o 14 0 0 1492.91 1494.56 35.89 o 3 1 0 7582.28 7501.75 76.37 o 4 1 0 10634.67 10186.55 71.40 o 5 1 0 16379.53 15773.26 133.82 o 6 1 0 11171.32 11223.92 81.58 o 7 1 0 2861.19 3099.30 23.51 o 8 1 0 9060.70 9199.70 133.66 o 9 1 0 6035.84 6162.82 78.36 o 10 1 0 46.31 54.70 5.18 o 11 1 0 1426.41 1394.61 16.13 o 12 1 0 2498.22 2617.78 31.55 o 13 1 0 252.05 244.63 10.67 o 14 1 0 597.46 523.40 16.09 o 1 2 0 2563.38 2528.09 23.45 o 2 2 0 260.17 297.73 6.96 o 3 2 0 13409.21 13003.83 110.50 o 4 2 0 6162.48 5875.50 39.05 o 5 2 0 858.31 898.69 10.07 o 6 2 0 2810.18 2711.80 28.59 o 7 2 0 2638.17 2390.61 20.78 o 8 2 0 769.58 770.82 9.35 o 9 2 0 246.93 230.54 6.90 o 10 2 0 3759.82 3846.67 47.64 o 11 2 0 691.52 671.78 13.24 o 12 2 0 105.16 95.08 4.55 o 13 2 0 679.58 687.77 20.28 o 14 2 0 939.12 924.14 21.00 o 1 3 0 344.87 317.86 8.59 o 2 3 0 14.42 74.54 6.34 o 3 3 0 760.53 712.08 6.82 o 4 3 0 365.99 303.70 4.35 o 5 3 0 84.92 52.77 5.20 o 6 3 0 148.58 143.86 4.56 o 7 3 0 178.65 195.38 4.12 o 8 3 0 1599.74 1634.61 14.03 o 9 3 0 4.43 8.27 5.05 o 10 3 0 0.04 2.26 2.64 o 11 3 0 436.83 418.06 10.44 o 12 3 0 506.09 489.23 22.79 o 13 3 0 72.21 56.51 5.27 o 14 3 0 0.91 7.66 2.44 o 0 4 0 11900.94 11471.86 138.56 o 1 4 0 1766.04 1787.36 19.77 o 2 4 0 4621.10 4524.44 32.69 o 3 4 0 2089.74 2038.53 17.16 o 4 4 0 71.62 64.18 2.71 o 5 4 0 1260.72 1400.41 12.92 o 6 4 0 139.09 125.70 3.44 o 7 4 0 429.51 421.84 6.01 o 8 4 0 61.26 50.81 4.18 o 9 4 0 0.50 1.18 1.09 o 10 4 0 27.40 37.38 4.65 o 11 4 0 84.67 74.98 6.18 o 12 4 0 552.16 502.64 19.30 o 13 4 0 0.81 -2.09 3.24 o 14 4 0 64.10 40.89 4.38 o 1 5 0 2964.28 2871.95 25.38 o 2 5 0 2314.48 2226.29 20.05 o 3 5 0 1707.06 1673.55 14.21 o 4 5 0 1664.54 1588.34 19.11 o 5 5 0 2476.74 2410.50 25.47 o 6 5 0 1785.63 1783.31 15.37 o 7 5 0 489.09 488.33 5.56 o 8 5 0 2804.09 2831.90 18.00 o 9 5 0 3070.10 3104.48 25.05 o 10 5 0 39.58 45.85 4.31 o 11 5 0 526.16 542.19 17.26 o 12 5 0 838.78 789.76 17.95 o 13 5 0 15.26 8.67 2.84 o 0 6 0 22566.46 21559.40 338.44 o 1 6 0 3622.75 3521.05 34.41 o 2 6 0 1133.19 1029.33 37.10 o 3 6 0 12643.46 12075.26 65.85 o 4 6 0 6437.42 6213.70 39.97 o 5 6 0 1.01 -0.02 2.10 o 6 6 0 6044.90 6009.17 43.13 o 7 6 0 6615.69 6798.68 59.28 o 8 6 0 761.62 710.72 8.77 o 9 6 0 484.44 447.58 11.17 o 10 6 0 7798.94 8054.66 75.94 o 11 6 0 1365.82 1343.35 27.46 o 12 6 0 931.15 800.46 19.82 o 13 6 0 1526.04 1544.91 26.62 o 1 7 0 11879.08 11208.38 76.29 o 2 7 0 16377.75 15452.17 83.98 o 3 7 0 3603.93 3630.32 40.42 o 4 7 0 4903.62 4917.28 38.44 o 5 7 0 15105.43 15093.38 93.76 o 6 7 0 5611.18 5621.98 55.44 o 7 7 0 780.75 771.83 13.08 o 8 7 0 10612.95 11046.14 68.96 o 9 7 0 2282.28 2259.70 29.28 o 10 7 0 3.67 29.27 13.80 o 11 7 0 2469.36 2414.58 36.33 o 12 7 0 3843.08 3970.00 74.87 o 13 7 0 817.64 796.27 17.71 o 0 8 0 10899.63 10641.06 122.39 o 1 8 0 2456.97 2304.77 28.08 o 2 8 0 4878.23 4799.68 63.06 o 3 8 0 10371.96 9841.25 79.28 o 4 8 0 13514.56 13660.46 85.17 o 5 8 0 327.86 346.27 11.82 o 6 8 0 3550.97 3457.47 25.80 o 7 8 0 7765.25 7973.47 67.79 o 8 8 0 1665.75 1680.01 18.59 o 9 8 0 1918.47 1870.05 30.30 o 10 8 0 2617.22 2761.16 27.58 o 11 8 0 1218.49 1215.92 20.45 o 12 8 0 165.85 160.88 12.68 o 1 9 0 4298.10 4228.66 62.70 o 2 9 0 9259.15 9414.94 71.56 o 3 9 0 656.05 610.11 10.69 o 4 9 0 3499.36 3594.65 33.50 o 5 9 0 4617.50 4622.87 33.20 o 6 9 0 1464.53 1438.93 21.02 o 7 9 0 31.51 27.72 3.71 o 8 9 0 1617.21 1652.92 16.88 o 9 9 0 495.61 502.42 11.13 o 10 9 0 381.42 337.55 6.85 o 11 9 0 965.97 962.99 24.22 o 12 9 0 535.59 498.35 26.34 o 0 10 0 2465.44 2701.18 27.14 o 1 10 0 493.52 506.59 8.76 o 2 10 0 834.36 863.76 14.27 o 3 10 0 621.37 603.26 8.81 o 4 10 0 1151.06 1166.11 11.22 o 5 10 0 0.02 -1.93 2.12 o 6 10 0 449.95 445.99 11.32 o 7 10 0 191.46 186.57 6.72 o 8 10 0 326.44 316.69 11.16 o 9 10 0 31.04 30.00 2.51 o 10 10 0 590.86 597.95 9.71 o 11 10 0 178.87 166.63 8.82 o 12 10 0 127.11 110.02 9.64 o 1 11 0 220.56 223.83 8.00 o 2 11 0 39.45 36.27 4.91 o 3 11 0 81.03 74.28 4.36 o 4 11 0 102.65 103.92 5.36 o 5 11 0 20.57 21.00 3.01 o 6 11 0 0.13 -3.06 2.04 o 7 11 0 19.36 13.91 2.02 o 8 11 0 36.07 33.14 3.27 o 9 11 0 177.94 186.56 6.47 o 10 11 0 9.13 7.92 2.73 o 11 11 0 176.80 151.11 10.96 o 0 12 0 1178.98 1207.87 16.09 o 1 12 0 420.28 429.34 15.78 o 2 12 0 1058.49 1103.58 19.04 o 3 12 0 1867.91 1934.88 27.68 o 4 12 0 2848.32 2970.93 47.32 o 5 12 0 77.36 59.00 3.56 o 6 12 0 611.24 575.17 10.21 o 7 12 0 1237.12 1234.79 13.25 o 8 12 0 251.97 228.45 6.31 o 9 12 0 336.14 299.31 10.75 o 10 12 0 108.57 116.13 5.93 o 1 13 0 3711.78 3880.94 43.68 o 2 13 0 6231.97 6771.75 257.26 o 3 13 0 717.67 645.55 28.27 o 4 13 0 3072.54 3108.62 48.27 o 5 13 0 4938.29 5106.31 71.93 o 6 13 0 563.53 513.80 11.52 o 7 13 0 156.66 140.75 5.97 o 8 13 0 1505.80 1518.60 20.30 o 9 13 0 563.07 551.34 22.51 o 10 13 0 72.90 59.45 5.49 o 0 14 0 3585.50 3617.95 46.53 o 1 14 0 2672.09 2274.92 317.54 o 2 14 0 537.56 498.93 16.50 o 3 14 0 5206.87 5324.68 73.15 o 4 14 0 3160.47 3068.87 85.22 o 5 14 0 0.16 -8.75 5.83 o 6 14 0 2388.37 2321.84 28.13 o 7 14 0 2527.21 2566.53 40.51 o 8 14 0 417.16 213.88 70.54 o 9 14 0 977.50 945.34 18.65 o 1 15 0 3612.57 3895.14 121.32 o 2 15 0 1388.53 1419.33 21.36 o 3 15 0 241.93 215.90 10.52 o 4 15 0 888.30 877.59 13.91 o 5 15 0 1976.66 2049.45 24.66 o 6 15 0 1607.63 1487.98 30.84 o 7 15 0 99.95 83.80 6.61 o 8 15 0 2665.92 2790.22 53.88 o 0 16 0 3374.52 3851.13 46.27 o 1 16 0 410.41 447.08 20.15 o 2 16 0 10.49 9.23 2.84 o 3 16 0 559.48 586.05 16.42 o 4 16 0 540.33 571.46 16.56 o 5 16 0 1.80 3.04 1.97 o 6 16 0 649.98 616.25 20.26 o 7 16 0 815.12 887.45 17.05 o 1 17 0 31.46 13.66 2.70 o 2 17 0 818.75 903.46 17.05 o 3 17 0 519.82 509.95 25.78 o 4 17 0 172.35 159.65 12.19 o 5 17 0 377.60 400.15 14.33 o 0 18 0 814.77 801.83 57.54 o 1 18 0 19.10 6.55 2.62 o 2 18 0 9.51 8.30 2.97 o 3 18 0 63.93 70.65 6.08 o -14 1 1 186.97 140.35 15.43 o -13 1 1 1073.61 1063.85 15.46 o -12 1 1 374.62 395.13 13.43 o -11 1 1 57.25 39.01 4.93 o -10 1 1 800.67 814.50 20.97 o -9 1 1 795.87 779.42 9.80 o -8 1 1 279.40 276.66 5.99 o -7 1 1 2.71 6.03 2.49 o -6 1 1 81.89 44.28 3.09 o -5 1 1 4672.02 4845.07 27.51 o -4 1 1 1568.73 1567.61 14.32 o -3 1 1 8124.52 7975.60 61.09 o -2 1 1 3488.49 3391.08 28.48 o -1 1 1 3822.25 3596.22 41.79 o 0 1 1 243.73 274.29 6.75 o 1 1 1 752.83 759.83 8.30 o 2 1 1 5147.76 5248.24 46.29 o 3 1 1 3563.57 3520.30 37.60 o 4 1 1 818.67 806.15 14.47 o 5 1 1 1213.89 1155.08 13.38 o 6 1 1 11.87 31.59 5.02 o 7 1 1 2271.64 2233.87 24.24 o 8 1 1 678.37 685.14 9.11 o 9 1 1 33.15 44.46 4.53 o 10 1 1 234.78 223.45 10.98 o 11 1 1 297.08 297.93 13.30 o 12 1 1 148.43 148.30 8.45 o 13 1 1 71.37 72.17 5.54 o 14 1 1 436.10 451.55 24.37 o -14 2 1 1494.16 1547.11 23.43 o -13 2 1 372.59 320.65 15.75 o -12 2 1 1677.42 1637.05 23.20 o -11 2 1 3814.46 3946.34 105.14 o -10 2 1 1720.22 1762.17 20.39 o -9 2 1 112.83 118.89 8.23 o -8 2 1 3088.82 2958.43 24.61 o -7 2 1 7961.28 8312.70 56.69 o -6 2 1 95.26 142.19 5.99 o -5 2 1 4639.25 4605.66 33.46 o -4 2 1 11488.63 10810.61 75.23 o -3 2 1 3841.85 3628.33 27.50 o -2 2 1 739.73 779.75 8.29 o -1 2 1 3736.95 3712.68 36.03 o 1 2 1 2909.29 2937.62 38.52 o 3 2 1 15006.56 14507.02 179.56 o 4 2 1 509.62 497.12 7.51 o 5 2 1 4589.63 4676.63 30.87 o 6 2 1 14348.12 14432.91 125.22 o 7 2 1 1560.14 1531.25 17.06 o 8 2 1 156.40 137.91 6.02 o 9 2 1 5422.33 5640.04 56.05 o 10 2 1 8.66 15.67 6.34 o 11 2 1 188.87 163.55 9.76 o 12 2 1 1596.48 1613.42 29.70 o 13 2 1 1369.13 1416.58 22.02 o 14 2 1 187.05 182.89 7.19 o -14 3 1 177.20 175.44 15.49 o -13 3 1 2273.09 2282.36 41.63 o -12 3 1 3834.18 3825.01 45.55 o -11 3 1 340.14 302.19 14.92 o -10 3 1 4182.90 4123.80 37.10 o -9 3 1 7729.19 7830.52 69.46 o -8 3 1 3529.95 3658.69 33.43 o -7 3 1 3421.42 3370.68 24.28 o -6 3 1 11144.12 10829.79 89.18 o -5 3 1 9764.80 9606.08 58.63 o -4 3 1 1741.52 1635.80 14.31 o -1 3 1 12592.66 12451.96 214.37 o 1 3 1 12753.93 12207.24 103.59 o 2 3 1 4304.72 4040.58 30.79 o 3 3 1 7420.14 7146.45 49.87 o 4 3 1 16017.06 15541.23 208.28 o 5 3 1 13624.57 13491.69 137.01 o 6 3 1 82.92 94.10 11.07 o 7 3 1 7159.65 7367.14 56.89 o 8 3 1 8408.23 8677.28 79.46 o 9 3 1 2839.40 2823.36 48.94 o 10 3 1 4354.85 4404.43 37.62 o 11 3 1 5423.20 5661.25 87.22 o 12 3 1 496.37 479.03 13.22 o 13 3 1 610.74 564.04 17.74 o 14 3 1 1589.30 1500.20 40.58 o -13 4 1 461.35 410.97 24.52 o -12 4 1 921.95 900.21 21.04 o -11 4 1 3294.68 3368.24 46.33 o -10 4 1 4495.69 4436.30 38.22 o -9 4 1 75.21 74.21 6.61 o -8 4 1 12425.90 12422.99 96.17 o -7 4 1 7874.84 7974.09 56.64 o -6 4 1 52.57 56.66 6.77 o -5 4 1 11618.87 11503.52 64.14 o -4 4 1 25400.94 24224.33 400.74 o -3 4 1 6332.77 6276.31 41.40 o -2 4 1 11739.41 11257.58 97.20 o 0 4 1 2444.88 2253.59 22.95 o 1 4 1 1082.03 1037.70 11.23 o 2 4 1 19345.44 17921.28 152.17 o 4 4 1 874.57 875.45 16.71 o 5 4 1 9285.87 9670.10 56.46 o 6 4 1 22319.68 22614.88 177.49 o 7 4 1 1820.83 1712.08 21.19 o 8 4 1 1630.57 1605.61 14.44 o 9 4 1 4594.65 4712.78 39.52 o 10 4 1 4256.60 4409.76 69.94 o 11 4 1 317.25 319.58 9.84 o 12 4 1 2887.34 2885.37 26.40 o 13 4 1 3100.22 3368.23 109.37 o -13 5 1 862.37 875.76 22.84 o -12 5 1 1584.11 1572.97 28.86 o -11 5 1 35.42 22.99 3.39 o -10 5 1 2210.12 2228.40 19.58 o -9 5 1 4246.64 4217.32 34.68 o -8 5 1 219.53 201.81 7.64 o -7 5 1 1455.26 1451.32 23.97 o -6 5 1 10821.94 11094.03 95.90 o -5 5 1 9955.38 9819.14 72.50 o -4 5 1 716.43 724.18 17.69 o -3 5 1 9085.38 8736.13 58.82 o -2 5 1 7149.06 6703.83 47.61 o -1 5 1 761.19 772.58 14.83 o 0 5 1 10002.49 9448.11 72.62 o 2 5 1 1664.37 1442.95 13.66 o 3 5 1 2172.28 2064.85 17.66 o 4 5 1 8293.28 7973.62 45.81 o 5 5 1 6164.32 6072.47 49.94 o 6 5 1 4.38 13.62 3.14 o 7 5 1 3082.61 2952.99 28.96 o 8 5 1 6121.01 6340.41 55.50 o 9 5 1 592.56 551.61 16.82 o 10 5 1 1727.16 1755.63 16.94 o 11 5 1 1689.47 1741.39 19.63 o 12 5 1 1321.52 1369.23 17.70 o 13 5 1 2.55 4.21 1.72 o -13 6 1 181.29 160.48 14.85 o -12 6 1 96.90 87.98 6.03 o -11 6 1 615.99 640.57 11.58 o -10 6 1 78.03 88.13 5.84 o -9 6 1 154.95 148.23 7.31 o -8 6 1 2927.78 2986.45 32.55 o -7 6 1 2503.89 2585.84 20.08 o -6 6 1 453.74 446.44 9.54 o -5 6 1 3036.51 3040.39 29.73 o -4 6 1 1748.21 1713.99 16.12 o -3 6 1 25.58 15.29 2.06 o -2 6 1 2669.41 2681.16 28.37 o -1 6 1 3848.69 3710.10 48.05 o 0 6 1 3084.58 2939.64 28.13 o 1 6 1 1.31 -4.84 3.23 o 2 6 1 3189.96 3152.10 37.88 o 3 6 1 1693.99 1551.02 14.48 o 4 6 1 69.17 100.24 8.01 o 5 6 1 48.87 28.77 4.55 o 6 6 1 768.84 695.39 9.09 o 7 6 1 1223.11 1256.16 12.79 o 8 6 1 783.25 777.16 10.02 o 9 6 1 1152.27 1087.07 22.18 o 10 6 1 2081.19 2041.32 35.04 o 11 6 1 50.89 48.14 3.80 o 12 6 1 2.59 7.95 2.37 o 13 6 1 396.62 391.14 11.60 o -13 7 1 11.53 6.13 3.85 o -12 7 1 187.27 168.15 9.28 o -11 7 1 17.77 11.57 2.94 o -10 7 1 64.83 55.39 4.06 o -9 7 1 511.67 468.59 10.94 o -8 7 1 492.71 487.84 9.19 o -7 7 1 68.41 64.01 4.45 o -6 7 1 206.29 211.04 5.38 o -5 7 1 230.15 219.02 5.89 o -4 7 1 258.51 265.17 4.36 o -3 7 1 3467.97 3737.65 34.30 o -2 7 1 1154.99 1280.38 15.19 o -1 7 1 7.23 7.27 2.90 o 0 7 1 272.04 259.69 6.83 o 1 7 1 1679.22 1719.11 18.79 o 2 7 1 50.54 48.99 3.22 o 3 7 1 1055.03 1143.67 10.42 o 4 7 1 183.29 175.85 4.74 o 5 7 1 45.55 39.55 2.75 o 6 7 1 103.65 115.58 5.91 o 7 7 1 13.99 17.80 2.65 o 8 7 1 3.08 9.16 3.50 o 9 7 1 2.50 0.65 2.50 o 10 7 1 108.29 84.16 7.12 o 11 7 1 153.48 142.15 10.68 o 12 7 1 174.85 161.54 7.75 o 13 7 1 0.10 4.75 1.81 o -12 8 1 60.72 52.27 5.41 o -11 8 1 217.48 226.85 8.40 o -10 8 1 542.33 508.79 15.15 o -9 8 1 253.45 240.82 8.86 o -8 8 1 522.69 521.68 13.88 o -7 8 1 167.70 145.71 8.33 o -6 8 1 32.45 35.56 3.36 o -5 8 1 1470.41 1530.06 17.91 o -4 8 1 750.65 718.33 7.23 o -3 8 1 87.30 90.57 5.96 o -2 8 1 219.66 229.91 7.23 o -1 8 1 3750.67 3960.80 35.60 o 0 8 1 314.58 272.69 6.55 o 1 8 1 711.94 753.65 10.76 o 2 8 1 1330.65 1336.28 17.56 o 3 8 1 648.59 614.29 7.81 o 4 8 1 9.94 13.95 2.46 o 5 8 1 444.17 418.18 6.27 o 6 8 1 912.04 945.61 9.66 o 7 8 1 283.52 276.90 14.03 o 8 8 1 0.80 -0.03 2.43 o 9 8 1 521.92 550.07 13.83 o 10 8 1 421.45 395.85 11.33 o 11 8 1 8.77 13.03 3.51 o 12 8 1 181.31 152.61 9.96 o -12 9 1 1215.83 1228.02 27.10 o -11 9 1 1.00 7.09 6.00 o -10 9 1 991.20 997.32 13.74 o -9 9 1 2481.43 2568.55 42.81 o -8 9 1 535.34 479.12 9.11 o -7 9 1 996.74 976.43 28.80 o -6 9 1 6648.01 7053.93 54.47 o 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