#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:42:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181187 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226697.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_2226697_Fobs loop_ _publ_author_name 'Liu, Ying' 'Wang, Leyong' 'Wang, Jingjing' 'Liu, Li' 'Teng, Mingyu' _publ_section_title ; 1,8-Bis(benzyloxy)-3,6-diiodonaphthalene ; _journal_coeditor_code TK2673 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1577 _journal_volume 66 _journal_year 2010 _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 118.680 _cell_angle_gamma 90.000 _cell_length_a 31.2222 _cell_length_b 5.5684 _cell_length_c 27.4450 _exptl_crystal_F_000 2272.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file tk2673Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 966.73 _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 4 0 0 15.45 189.41 1668.86 o 6 0 0 81855.30 82509.04 260.18 o 8 0 0 59018.80 62772.83 1317.41 o 10 0 0 344.79 529.40 736.06 o 12 0 0 331.71 476.26 424.13 o 14 0 0 5759.55 8895.76 1297.29 o 16 0 0 76393.45 70720.38 695.40 o 18 0 0 107266.30 107409.26 3853.51 o 20 0 0 28059.98 27593.32 847.39 o 22 0 0 1360.30 2223.36 411.96 o 24 0 0 17299.70 18685.26 1237.37 o 26 0 0 8144.54 8821.45 562.32 o 28 0 0 5469.61 7878.37 1176.20 o 30 0 0 4162.81 3815.32 547.08 o 32 0 0 563.28 640.25 64.74 o 1 1 0 262803.78 251211.39 4098.11 o 3 1 0 52863.01 52015.47 972.50 o 5 1 0 556.07 659.72 322.78 o 7 1 0 30475.92 31102.18 779.80 o 9 1 0 17155.19 19192.76 546.65 o 11 1 0 6744.38 7248.08 475.36 o 13 1 0 59.47 451.21 410.14 o 15 1 0 21703.32 19689.87 1000.54 o 17 1 0 86261.50 90793.30 4042.42 o 19 1 0 85594.77 81072.34 760.06 o 21 1 0 9692.46 9415.67 1040.23 o 23 1 0 1971.41 2642.98 495.83 o 25 1 0 21625.86 22331.98 1058.10 o 27 1 0 15354.76 15950.29 755.03 o 29 1 0 76.62 461.04 113.28 o 31 1 0 251.05 1917.27 782.06 o 33 1 0 1640.83 1483.92 518.95 o 0 2 0 435903.16 429569.31 726.58 o 2 2 0 131098.86 128211.64 5948.12 o 4 2 0 1184.54 1508.60 256.48 o 6 2 0 63199.29 65145.39 911.35 o 8 2 0 20198.29 23842.99 629.97 o 10 2 0 1078.74 1626.48 644.62 o 12 2 0 6352.30 6535.39 253.68 o 14 2 0 3796.06 5256.14 618.93 o 16 2 0 29611.42 29355.41 390.07 o 18 2 0 80233.13 73377.78 97.87 o 20 2 0 20123.59 22271.86 1076.05 o 22 2 0 290.01 287.25 840.03 o 24 2 0 8638.04 8569.42 1032.20 o 26 2 0 9590.13 11717.02 790.57 o 28 2 0 5356.19 4786.76 488.40 o 30 2 0 54.11 717.72 643.89 o 32 2 0 21.35 542.85 799.70 o 1 3 0 136832.88 138621.25 2145.42 o 3 3 0 61541.84 58936.54 1727.34 o 5 3 0 4765.19 4745.99 357.12 o 7 3 0 22904.68 23100.40 844.20 o 9 3 0 4402.74 4638.21 760.94 o 11 3 0 511.77 603.32 512.15 o 13 3 0 17.14 733.65 276.47 o 15 3 0 10604.25 10932.65 592.24 o 17 3 0 33509.82 33823.96 697.73 o 19 3 0 26257.87 23791.33 147.47 o 21 3 0 3097.78 4171.29 1042.38 o 23 3 0 6151.86 5907.42 441.38 o 25 3 0 4735.41 5645.82 1141.57 o 27 3 0 2026.82 1865.98 529.95 o 29 3 0 0.71 1298.10 1484.87 o 0 4 0 43635.20 44665.21 1014.38 o 2 4 0 39543.91 39455.98 854.43 o 4 4 0 1542.78 2511.10 630.00 o 6 4 0 14013.33 13286.37 552.73 o 8 4 0 7859.91 8217.10 1304.96 o 10 4 0 129.99 308.25 98.04 o 12 4 0 1361.42 1797.73 1594.70 o 14 4 0 0.56 1142.81 505.52 o 16 4 0 10940.16 13680.54 1260.20 o 18 4 0 21253.95 20513.71 633.86 o 20 4 0 4907.18 4743.79 280.04 o 22 4 0 11.40 171.49 303.81 o 24 4 0 4656.50 4565.11 446.02 o 26 4 0 2662.31 3153.78 657.39 o 1 5 0 18423.39 17704.35 1104.26 o 3 5 0 3927.59 4286.70 986.97 o 5 5 0 5488.54 5507.54 1108.21 o 7 5 0 3007.40 3098.99 179.24 o 9 5 0 768.70 1390.77 1007.40 o 11 5 0 2247.57 2365.77 354.41 o 13 5 0 351.47 812.39 319.46 o 15 5 0 2300.40 2310.74 448.98 o 17 5 0 4792.65 5991.57 987.74 o 19 5 0 5263.75 5144.36 232.12 o 21 5 0 692.24 1181.11 519.96 o 23 5 0 1084.19 968.74 111.35 o 0 6 0 11478.22 11299.16 1894.38 o 2 6 0 4240.39 4432.11 302.58 o 4 6 0 67.23 245.30 667.40 o 6 6 0 6474.68 7052.86 720.00 o 8 6 0 1820.72 2424.33 829.69 o 10 6 0 30.88 213.01 956.13 o 12 6 0 514.29 791.57 1137.23 o 14 6 0 217.04 314.71 378.30 o 16 6 0 2487.97 2944.17 711.73 o -33 1 1 374.71 271.73 321.99 o -31 1 1 399.31 485.34 906.58 o -29 1 1 291.03 321.49 108.48 o -27 1 1 2633.66 3021.04 957.50 o -25 1 1 405.47 1108.00 364.24 o -23 1 1 27.20 106.90 202.53 o -21 1 1 95.03 84.03 130.97 o -19 1 1 2124.13 2459.91 613.90 o -17 1 1 2926.07 3468.12 500.61 o -15 1 1 5117.18 4694.57 165.19 o -13 1 1 793.84 960.45 550.03 o -11 1 1 2995.95 3394.80 247.78 o -9 1 1 2369.60 2558.93 262.61 o -7 1 1 14163.58 13952.55 500.47 o -5 1 1 10300.55 11485.90 1203.18 o -3 1 1 91.26 539.65 1348.25 o -1 1 1 5121.43 6020.62 867.24 o 1 1 1 23263.69 25119.62 778.62 o 3 1 1 108260.57 114246.76 933.46 o 5 1 1 7327.30 7366.00 516.75 o 7 1 1 14445.59 13761.45 1002.81 o 9 1 1 453.73 747.00 173.76 o 11 1 1 6554.29 7790.86 731.76 o 13 1 1 587.76 1892.42 722.13 o 15 1 1 1074.90 1163.85 767.53 o 17 1 1 378.08 663.59 718.00 o 19 1 1 37.66 442.82 999.82 o 21 1 1 735.11 2099.17 936.19 o 23 1 1 1157.87 1601.67 453.72 o 25 1 1 1503.47 2105.84 801.16 o 27 1 1 748.18 670.01 168.27 o 29 1 1 636.04 1093.02 809.51 o 31 1 1 345.51 531.52 504.76 o -32 2 1 256.96 203.02 261.43 o -30 2 1 93.73 172.29 179.82 o -28 2 1 218.13 611.94 295.18 o -26 2 1 2736.38 4219.04 1186.67 o -24 2 1 15.47 134.07 197.24 o -22 2 1 400.35 573.90 320.67 o -20 2 1 640.12 596.81 64.63 o -18 2 1 10730.70 9205.78 2670.57 o -16 2 1 1241.73 1445.36 364.13 o -14 2 1 2626.30 2621.52 230.70 o -12 2 1 1991.45 2394.73 395.50 o -10 2 1 78.15 68.83 52.60 o -8 2 1 3.59 345.25 657.04 o -6 2 1 1727.97 1917.48 885.31 o -4 2 1 2174.97 2483.00 626.66 o -2 2 1 2164.63 2680.79 527.86 o 0 2 1 23032.41 21913.95 1337.49 o 2 2 1 7570.64 6964.92 793.50 o 4 2 1 50776.50 47934.73 459.59 o 6 2 1 27383.53 27462.66 1154.97 o 8 2 1 828.19 772.02 536.25 o 10 2 1 9910.56 9045.50 1598.24 o 12 2 1 1838.01 2401.32 413.33 o 14 2 1 2474.24 3590.61 543.90 o 16 2 1 2125.04 2486.28 394.53 o 18 2 1 1690.81 2072.72 410.61 o 20 2 1 2530.15 2492.22 487.38 o 22 2 1 4284.98 4110.79 464.52 o 24 2 1 312.07 440.76 256.56 o 26 2 1 420.58 636.37 738.35 o 28 2 1 24.30 259.84 915.74 o 30 2 1 20.15 591.14 1237.91 o -29 3 1 334.17 937.26 1631.72 o -27 3 1 1430.38 2058.37 441.55 o -25 3 1 667.99 1435.96 1506.57 o -23 3 1 567.73 809.43 856.16 o -21 3 1 456.17 652.38 878.93 o -19 3 1 7046.86 8650.98 542.79 o -17 3 1 8736.64 11506.79 1182.64 o -15 3 1 5766.17 5105.82 385.33 o -13 3 1 5925.99 6060.88 552.53 o -11 3 1 740.27 1054.15 237.11 o -9 3 1 320.46 661.23 489.58 o -7 3 1 594.74 1550.79 518.30 o -5 3 1 2417.26 4003.37 1154.25 o -3 3 1 5466.59 5163.21 229.23 o -1 3 1 36538.80 36796.49 673.53 o 1 3 1 34564.99 35327.22 901.82 o 3 3 1 4695.92 4051.72 336.91 o 5 3 1 7119.73 7649.45 1799.05 o 7 3 1 9474.30 9994.31 650.63 o 9 3 1 2087.34 2089.03 209.28 o 11 3 1 1922.86 1906.88 447.38 o 13 3 1 765.88 2059.38 618.63 o 15 3 1 1383.57 2053.49 514.39 o 17 3 1 494.31 803.31 1968.72 o 19 3 1 2681.46 2433.50 300.94 o 21 3 1 6008.77 5600.69 657.90 o 23 3 1 3027.91 3925.18 1259.66 o 25 3 1 241.34 301.40 646.55 o 27 3 1 3.63 103.27 753.13 o 29 3 1 496.02 1201.74 476.56 o -26 4 1 1168.74 1710.62 383.11 o -24 4 1 626.09 1342.36 1362.95 o -22 4 1 675.56 860.86 1251.24 o -20 4 1 928.26 2234.37 880.39 o -18 4 1 9854.87 10385.95 303.86 o -16 4 1 6617.69 7930.71 2510.66 o -14 4 1 4153.10 4486.28 602.92 o -12 4 1 1488.28 3148.04 1531.46 o -10 4 1 386.07 1781.82 711.73 o -8 4 1 138.87 276.71 335.47 o -6 4 1 4611.53 4773.42 421.14 o -4 4 1 7.84 690.30 1083.58 o -2 4 1 572.08 1536.22 462.45 o 0 4 1 4619.52 5600.20 816.39 o 2 4 1 24679.48 24197.90 479.01 o 4 4 1 22319.04 23424.11 1104.54 o 6 4 1 7325.00 8141.48 440.73 o 8 4 1 49.16 388.75 833.50 o 10 4 1 1041.12 1064.13 97.35 o 12 4 1 686.71 712.62 483.09 o 14 4 1 249.03 715.77 428.03 o 16 4 1 581.83 1953.57 834.57 o 18 4 1 2323.12 2583.37 1003.10 o 20 4 1 2443.72 3191.28 705.20 o 22 4 1 4777.18 4785.28 613.88 o 24 4 1 1603.08 2020.96 574.31 o 26 4 1 24.71 31.17 1225.20 o -23 5 1 2009.84 3142.89 835.24 o -21 5 1 8.97 81.17 521.37 o -19 5 1 1638.20 2180.96 636.00 o -17 5 1 6293.56 6805.57 1055.67 o -15 5 1 4493.36 4861.58 779.96 o -13 5 1 2778.38 2434.28 288.73 o -11 5 1 1302.54 1400.57 334.56 o -9 5 1 4.89 389.96 715.35 o -7 5 1 2337.38 2361.22 217.01 o -5 5 1 47.96 307.46 270.83 o -3 5 1 14.68 232.60 1127.04 o -1 5 1 4690.26 4255.64 423.24 o 1 5 1 10370.70 11354.96 1133.03 o 3 5 1 20421.71 19549.11 868.06 o 5 5 1 6610.94 6081.52 1203.24 o 7 5 1 159.15 717.96 260.89 o 9 5 1 1636.53 2076.89 862.84 o 11 5 1 2569.73 2315.72 617.47 o 13 5 1 808.82 1936.11 937.84 o 15 5 1 12.19 270.65 230.75 o 17 5 1 287.86 1022.03 670.41 o 19 5 1 1411.29 2198.88 442.70 o 21 5 1 3836.40 4653.32 1230.47 o -16 6 1 3773.40 4644.79 1317.48 o -14 6 1 2867.71 2878.49 1408.53 o -12 6 1 74.88 554.48 589.90 o -10 6 1 9.94 424.51 537.73 o -8 6 1 1088.71 1714.54 398.06 o -6 6 1 305.60 362.41 464.69 o -4 6 1 997.16 1013.35 64.44 o -2 6 1 969.76 1200.04 896.60 o 0 6 1 6018.79 6386.56 1071.22 o 2 6 1 5400.03 5856.35 1443.84 o 4 6 1 4444.38 3574.56 839.28 o 6 6 1 1876.22 1592.14 387.27 o 8 6 1 352.99 884.84 347.70 o 10 6 1 767.89 1035.57 1206.11 o 12 6 1 851.87 2371.35 1341.57 o 14 6 1 330.13 1769.66 957.54 o -34 0 2 818.83 851.27 565.92 o -32 0 2 2426.22 3448.26 896.83 o -30 0 2 17132.83 18859.90 1623.41 o -28 0 2 3980.31 3317.27 436.11 o -26 0 2 410.47 400.55 125.89 o -24 0 2 1695.73 2116.95 262.58 o -22 0 2 38234.93 40638.48 1615.46 o -20 0 2 54923.79 52031.23 493.98 o -18 0 2 69.29 71.87 502.98 o -16 0 2 61684.82 57891.00 961.58 o -14 0 2 193134.47 184507.50 3947.04 o -12 0 2 140655.20 134176.53 1881.19 o -10 0 2 9788.89 11568.13 1111.45 o -8 0 2 11130.33 13255.91 1081.48 o -6 0 2 54070.36 57722.34 1127.98 o -4 0 2 14087.27 14510.14 1018.64 o 0 0 2 2257.67 2383.57 206.22 o 2 0 2 18313.47 21212.42 891.02 o 4 0 2 170544.30 168078.98 2705.80 o 6 0 2 517049.44 489549.75 1147.81 o 8 0 2 15842.09 15058.45 407.11 o 10 0 2 31913.61 33263.14 594.52 o 12 0 2 53646.86 51124.18 1029.28 o 14 0 2 17372.24 18788.68 860.19 o 16 0 2 1009.95 1359.38 229.00 o 18 0 2 927.56 1837.01 658.34 o 20 0 2 23349.48 23847.56 1156.14 o 22 0 2 45328.68 42810.17 739.13 o 24 0 2 35178.63 34273.88 637.13 o 26 0 2 76.38 408.57 1105.20 o 28 0 2 49.02 83.77 131.58 o 30 0 2 20212.38 22197.85 1676.17 o 32 0 2 2577.46 2239.69 2165.35 o -33 1 2 5582.41 5701.61 802.30 o -31 1 2 6965.31 6319.63 567.79 o -29 1 2 517.22 809.50 253.45 o -27 1 2 1550.22 1914.40 648.32 o -25 1 2 718.12 1939.96 795.67 o -23 1 2 6896.68 8125.17 1566.53 o -21 1 2 35851.62 33293.10 555.61 o -19 1 2 21521.12 22141.45 725.17 o -17 1 2 9553.83 10942.21 1184.18 o -15 1 2 97044.34 97914.05 1361.94 o -13 1 2 234969.67 223764.64 1457.74 o -11 1 2 85845.47 88351.95 4175.87 o -9 1 2 1253.36 1702.63 731.31 o -7 1 2 1393.83 1747.49 359.02 o -5 1 2 1327.24 1668.45 329.90 o -3 1 2 66324.98 63777.39 645.69 o -1 1 2 56390.75 55942.50 1263.82 o 1 1 2 2940.95 3112.29 177.94 o 3 1 2 767938.31 743791.50 2288.67 o 5 1 2 934571.50 895581.19 9542.04 o 7 1 2 31276.14 31383.32 1349.12 o 9 1 2 11810.06 11747.42 865.33 o 11 1 2 42529.02 42589.50 484.02 o 13 1 2 12154.85 13119.02 419.54 o 15 1 2 20.18 33.76 67.51 o 17 1 2 436.61 1245.12 370.28 o 19 1 2 4910.04 5258.06 1311.42 o 21 1 2 30588.00 31660.39 658.41 o 23 1 2 34563.02 36096.87 869.40 o 25 1 2 3671.70 4260.37 714.04 o 27 1 2 227.95 250.87 311.07 o 29 1 2 3571.94 3861.46 695.94 o 31 1 2 5747.72 5619.95 432.58 o -32 2 2 4066.97 5171.74 850.26 o -30 2 2 4714.09 4340.57 425.43 o -28 2 2 1209.75 1930.97 865.72 o -26 2 2 577.77 922.52 374.57 o -24 2 2 532.31 929.84 148.78 o -22 2 2 23700.60 24163.50 664.84 o -20 2 2 16249.93 17362.13 616.98 o -18 2 2 1019.46 1198.80 854.08 o -16 2 2 39506.73 40358.93 744.75 o -14 2 2 129073.09 123592.26 1795.13 o -12 2 2 100777.64 101373.95 1186.00 o -10 2 2 19793.40 21165.99 437.66 o -8 2 2 994.81 1240.42 576.48 o -6 2 2 21.39 468.36 789.51 o -4 2 2 32385.52 32580.76 1651.58 o -2 2 2 22175.55 26146.08 1097.76 o 0 2 2 94.95 148.19 85.46 o 2 2 2 118157.05 123375.15 3083.64 o 4 2 2 215157.83 211843.45 402.64 o 6 2 2 178131.17 183267.94 1303.12 o 8 2 2 28291.01 27145.41 1492.97 o 10 2 2 5826.77 5437.60 457.25 o 12 2 2 24095.14 24072.84 323.73 o 14 2 2 232.66 438.04 144.61 o 16 2 2 336.23 450.96 217.69 o 18 2 2 38.61 871.25 297.48 o 20 2 2 12611.54 11649.38 700.82 o 22 2 2 24102.03 21282.70 1123.98 o 24 2 2 15635.06 16577.43 1064.81 o 26 2 2 118.03 371.68 1121.64 o 28 2 2 3921.20 3359.54 370.48 o 30 2 2 4667.96 4689.27 197.30 o -31 3 2 1062.29 2265.51 1000.34 o -29 3 2 1043.82 1764.61 1227.90 o -27 3 2 160.46 474.27 442.84 o -25 3 2 786.76 1062.39 712.00 o -23 3 2 8062.61 8220.06 517.96 o -21 3 2 14005.19 15131.24 410.87 o -19 3 2 5977.07 6127.91 303.81 o -17 3 2 333.70 1312.68 477.21 o -15 3 2 49137.96 45242.60 2208.15 o -13 3 2 70369.66 65276.14 436.72 o -11 3 2 24401.02 23319.33 187.12 o -9 3 2 2173.89 2270.70 130.68 o -7 3 2 3545.79 3763.15 456.58 o -5 3 2 337.75 685.55 749.80 o -3 3 2 24179.25 24164.43 807.61 o -1 3 2 11635.28 12817.71 819.91 o 1 3 2 6881.94 6908.78 1151.25 o 3 3 2 130160.88 126583.19 4462.29 o 5 3 2 95816.60 93523.38 418.58 o 7 3 2 33845.29 33899.03 632.27 o 9 3 2 2668.68 3322.19 634.89 o 11 3 2 30998.70 32743.49 807.13 o 13 3 2 8691.25 8971.76 701.18 o 15 3 2 38.01 500.54 1318.80 o 17 3 2 720.17 1124.81 691.91 o 19 3 2 1165.28 2072.49 605.78 o 21 3 2 17738.64 16190.88 623.47 o 23 3 2 13670.32 15996.58 1035.75 o 25 3 2 3474.24 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