#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/17/2221747.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_2221747_Fobs loop_ _publ_author_name 'Li, Hongqi' 'Li, Lin' _publ_section_title ; 3,3',5,5'-Tetrabromo-2,2'-bithiophene ; _journal_coeditor_code KJ2109 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o952 _journal_volume 65 _journal_year 2009 _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 115.395 _cell_angle_gamma 90.000 _cell_length_a 17.1637 _cell_length_b 4.0153 _cell_length_c 18.6551 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file kj2109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd28197 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 506.80 _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 2 0 0 649.33 190.23 15.73 o 4 0 0 55140.83 23902.72 271.87 o 6 0 0 40963.55 25868.14 866.54 o 8 0 0 5243.61 4942.06 391.70 o 10 0 0 13664.09 13161.82 1480.30 o 12 0 0 1203.53 1354.48 157.65 o 14 0 0 6550.28 11115.16 334.78 o 16 0 0 3009.10 4251.79 233.67 o 1 1 0 19246.89 24364.83 2099.68 o 3 1 0 8409.46 10644.10 786.25 o 5 1 0 1061.86 1306.01 131.53 o 7 1 0 847.12 1041.14 141.61 o 9 1 0 288.18 191.64 32.30 o 11 1 0 585.46 321.83 33.55 o 13 1 0 153.08 135.83 35.79 o 15 1 0 166.70 165.49 59.05 o 17 1 0 77.88 161.04 68.54 o 0 2 0 86287.46 93292.13 832.08 o 2 2 0 71.87 72.53 29.39 o 4 2 0 6733.89 8158.04 655.16 o 6 2 0 10072.59 11589.71 1154.03 o 8 2 0 1052.91 1092.43 135.08 o 10 2 0 5982.34 4439.34 741.09 o 12 2 0 852.57 621.10 112.34 o 14 2 0 1444.01 937.96 98.53 o 16 2 0 2072.98 1978.31 133.66 o 1 3 0 1903.30 2279.95 108.04 o 3 3 0 3681.38 3969.90 172.58 o 5 3 0 3706.23 4152.59 450.60 o 7 3 0 25.28 2.08 44.48 o 9 3 0 1025.23 943.61 97.40 o 11 3 0 2023.96 1755.06 155.41 o 13 3 0 85.50 10.08 62.16 o 0 4 0 6292.03 6943.51 288.35 o 2 4 0 50.10 21.74 54.27 o 4 4 0 650.21 655.59 97.74 o 6 4 0 763.30 803.57 98.99 o 8 4 0 768.53 794.34 104.59 o 10 4 0 350.79 386.52 88.44 o -17 1 1 1719.75 2768.96 451.24 o -15 1 1 131.92 185.58 58.23 o -13 1 1 1886.66 1375.16 103.47 o -11 1 1 472.78 387.43 34.52 o -9 1 1 23035.07 17685.32 3693.96 o -7 1 1 19385.22 23032.78 2879.68 o -5 1 1 11268.45 13669.06 1452.74 o -3 1 1 256845.30 293079.19 24195.50 o -1 1 1 7739.00 9191.91 678.17 o 1 1 1 27184.75 32035.67 986.60 o 3 1 1 13333.23 16240.83 1401.45 o 5 1 1 966.80 1015.20 126.59 o 7 1 1 29284.33 27009.22 4158.34 o 9 1 1 3973.50 2017.86 96.96 o 11 1 1 13928.80 10035.25 845.06 o 13 1 1 4605.22 4534.51 872.53 o 15 1 1 3418.25 4722.56 874.40 o 17 1 1 513.05 1125.32 360.24 o -16 2 1 217.94 196.97 104.85 o -14 2 1 804.39 575.09 82.04 o -12 2 1 768.71 524.90 126.95 o -10 2 1 22.15 47.16 31.99 o -8 2 1 2918.77 3840.62 434.09 o -6 2 1 5737.32 6827.52 731.09 o -4 2 1 3302.76 4091.91 341.31 o -2 2 1 8816.72 10244.30 380.84 o 0 2 1 4284.43 4664.81 113.92 o 2 2 1 4664.07 5122.67 147.54 o 4 2 1 317.08 379.54 37.40 o 6 2 1 1536.63 1870.71 166.55 o 8 2 1 3414.84 3858.45 516.51 o 10 2 1 242.45 119.87 50.18 o 12 2 1 183.52 115.36 47.52 o 14 2 1 592.21 488.78 79.96 o 16 2 1 295.48 532.70 92.32 o -15 3 1 58.96 1.16 49.43 o -13 3 1 237.22 234.87 65.16 o -11 3 1 471.37 419.33 80.19 o -9 3 1 3617.45 2955.12 154.66 o -7 3 1 2634.60 3133.40 553.37 o -5 3 1 1242.07 1279.33 76.94 o -3 3 1 19980.96 22536.04 767.76 o -1 3 1 153.04 203.23 52.14 o 1 3 1 3612.04 4067.26 305.95 o 3 3 1 985.51 1118.83 67.56 o 5 3 1 361.43 262.28 60.02 o 7 3 1 4438.96 3864.25 158.34 o 9 3 1 768.46 736.38 91.05 o 11 3 1 1451.78 1272.02 107.72 o 13 3 1 1054.22 683.92 96.52 o -10 4 1 81.98 83.32 61.43 o -8 4 1 1089.49 1068.14 112.00 o -6 4 1 2853.65 2721.80 149.24 o -4 4 1 416.34 531.01 112.34 o -2 4 1 1040.33 1114.26 98.29 o 0 4 1 2886.31 3087.32 139.95 o 2 4 1 1351.90 1284.76 120.58 o 4 4 1 14.13 7.31 47.05 o 6 4 1 891.09 945.49 151.66 o 8 4 1 1989.97 1780.81 135.83 o 10 4 1 23.85 21.20 56.40 o -18 0 2 27.61 44.94 82.38 o -16 0 2 0.61 19.47 68.15 o -14 0 2 475.92 513.83 65.93 o -12 0 2 14787.53 15960.76 1651.43 o -10 0 2 12188.38 9221.76 329.16 o -8 0 2 35319.34 16651.03 568.45 o -6 0 2 113378.40 64669.37 2608.59 o -4 0 2 9696.42 9055.48 110.84 o -2 0 2 4767.26 6015.56 101.86 o 0 0 2 1972.28 2259.68 39.32 o 2 0 2 21661.64 21575.71 278.98 o 4 0 2 61462.73 35822.13 7679.73 o 6 0 2 16839.93 9508.32 387.21 o 8 0 2 54778.60 39423.20 8254.17 o 10 0 2 2944.85 2508.80 664.69 o 12 0 2 7025.52 9445.70 2069.72 o 14 0 2 2491.41 3874.37 1005.46 o 16 0 2 263.10 525.76 122.83 o -19 1 2 71.82 83.13 105.60 o -17 1 2 47.03 40.50 47.32 o -15 1 2 295.09 258.68 47.79 o -13 1 2 64.39 63.40 29.75 o -11 1 2 926.65 952.42 108.68 o -9 1 2 678.35 592.07 68.75 o -7 1 2 127.93 143.74 23.52 o -5 1 2 403.34 522.59 57.29 o -3 1 2 215.58 307.52 39.44 o -1 1 2 14792.24 17568.98 1179.60 o 1 1 2 713.65 843.91 50.27 o 3 1 2 3268.40 4057.61 376.14 o 5 1 2 4593.72 4376.42 889.25 o 7 1 2 59.65 25.97 13.37 o 9 1 2 327.76 315.29 43.24 o 11 1 2 450.79 332.32 96.51 o 13 1 2 645.53 689.27 206.60 o 15 1 2 32.84 90.44 59.02 o 17 1 2 187.63 419.15 199.60 o -16 2 2 2.00 7.18 43.76 o -14 2 2 9.06 -22.97 40.74 o -12 2 2 7046.50 6995.57 1733.08 o -10 2 2 7969.59 10331.12 1839.02 o -8 2 2 16565.64 19501.38 3423.47 o -6 2 2 46333.39 61532.27 8347.86 o -4 2 2 1522.81 1758.62 136.97 o -2 2 2 24637.92 27534.12 844.81 o 0 2 2 12.21 23.21 25.71 o 2 2 2 648.05 681.09 42.69 o 4 2 2 16408.43 19508.92 1618.96 o 6 2 2 3037.84 3606.57 427.65 o 8 2 2 19028.43 18184.10 3093.40 o 10 2 2 1443.26 895.19 150.54 o 12 2 2 4749.92 2837.65 138.98 o 14 2 2 248.39 237.38 116.46 o 16 2 2 22.39 42.55 71.15 o -15 3 2 447.51 296.63 120.96 o -13 3 2 24.78 39.63 49.60 o -11 3 2 1356.08 1254.89 161.40 o -9 3 2 5694.43 5210.09 302.95 o -7 3 2 402.71 509.16 59.46 o -5 3 2 4244.10 5055.02 336.03 o -3 3 2 6359.26 6559.62 376.29 o -1 3 2 1330.36 1240.69 86.59 o 1 3 2 183.57 224.63 40.93 o 3 3 2 2661.21 2705.45 162.46 o 5 3 2 3922.30 3431.63 365.11 o 7 3 2 255.35 190.46 61.40 o 9 3 2 435.10 442.56 78.08 o 11 3 2 1516.70 1152.58 111.15 o 13 3 2 201.92 97.39 54.70 o -10 4 2 199.60 228.80 74.83 o -8 4 2 271.23 260.46 72.17 o -6 4 2 792.51 876.05 100.09 o -4 4 2 15.57 -2.99 49.10 o -2 4 2 264.87 297.10 54.28 o 0 4 2 59.27 25.66 39.93 o 2 4 2 15.32 23.19 48.46 o 4 4 2 1035.74 991.74 104.59 o 6 4 2 66.65 132.90 67.51 o 8 4 2 822.90 866.04 165.14 o -19 1 3 218.75 336.28 122.83 o -17 1 3 1126.99 1121.48 76.98 o -15 1 3 5306.20 4466.67 736.46 o -13 1 3 5946.56 4822.80 702.89 o -11 1 3 34413.31 32161.76 4092.56 o -9 1 3 23780.55 29302.19 3346.88 o -7 1 3 1167.42 1542.86 224.52 o -5 1 3 14786.29 15988.73 4027.83 o -3 1 3 2252.58 2135.55 286.58 o -1 1 3 53306.42 51768.98 6848.53 o 1 1 3 28758.87 29193.85 4243.37 o 3 1 3 20038.04 22362.24 3670.70 o 5 1 3 93502.30 81939.24 24503.02 o 7 1 3 144.65 184.41 27.94 o 9 1 3 8415.69 7741.58 550.56 o 11 1 3 3049.03 2172.12 603.24 o 13 1 3 7.15 21.26 33.87 o 15 1 3 441.15 732.15 244.16 o 17 1 3 158.68 429.90 132.56 o -18 2 3 401.21 374.35 74.74 o -16 2 3 11.46 -8.12 58.42 o -14 2 3 963.94 852.82 181.99 o -12 2 3 3133.22 2945.24 703.38 o -10 2 3 5.06 26.68 25.95 o -8 2 3 2057.30 2543.48 421.72 o -6 2 3 2924.04 3537.23 384.49 o -4 2 3 5301.52 6152.66 432.31 o -2 2 3 27.28 30.96 25.32 o 0 2 3 7486.43 7842.36 778.29 o 2 2 3 7062.93 7703.11 336.71 o 4 2 3 191.80 177.25 18.21 o 6 2 3 1788.60 1607.79 181.34 o 8 2 3 2076.33 1859.32 315.38 o 10 2 3 1079.99 989.32 172.28 o 12 2 3 261.49 207.96 58.07 o 14 2 3 261.91 234.33 120.96 o -15 3 3 589.60 503.97 204.84 o -13 3 3 1087.57 1097.31 332.16 o -11 3 3 4375.66 3813.01 786.77 o -9 3 3 1995.10 2268.48 312.97 o -7 3 3 21.39 49.05 33.24 o -5 3 3 4572.88 4892.02 389.57 o -3 3 3 2226.56 2364.82 90.37 o -1 3 3 4619.86 4780.34 413.30 o 1 3 3 3201.64 3276.67 328.53 o 3 3 3 571.92 568.17 71.52 o 5 3 3 13004.36 11294.61 1096.46 o 7 3 3 0.38 -13.83 42.27 o 9 3 3 1679.11 1506.14 270.00 o 11 3 3 182.09 130.57 57.26 o 13 3 3 0.18 23.88 49.78 o -10 4 3 1.78 34.21 60.07 o -8 4 3 280.66 271.42 75.50 o -6 4 3 3047.50 3039.53 315.31 o -4 4 3 504.48 644.43 85.52 o -2 4 3 13.82 38.30 36.21 o 0 4 3 2763.91 2404.50 277.86 o 2 4 3 1462.28 1401.04 193.23 o 4 4 3 357.16 302.59 75.93 o 6 4 3 332.19 331.57 78.89 o 8 4 3 1453.97 1332.55 184.62 o -20 0 4 1481.38 2296.28 217.20 o -18 0 4 2434.31 3881.80 241.16 o -16 0 4 2411.45 2727.67 192.48 o -14 0 4 29785.69 33764.14 511.53 o -12 0 4 7571.43 5561.53 152.79 o -10 0 4 523.28 390.84 40.08 o -8 0 4 11977.97 9480.23 648.59 o -6 0 4 3693.28 3979.17 134.06 o -4 0 4 83463.41 111922.70 2690.23 o -2 0 4 17409.03 25531.61 437.77 o 0 0 4 34664.42 48367.37 3575.47 o 2 0 4 187209.41 205999.47 4486.58 o 4 0 4 10259.23 9827.94 812.24 o 6 0 4 8664.45 5806.73 1207.31 o 8 0 4 6462.21 4270.03 537.75 o 10 0 4 464.92 397.84 134.81 o 12 0 4 5551.84 8804.65 322.05 o 14 0 4 1268.96 2624.32 206.71 o 16 0 4 1466.70 3843.61 262.13 o -19 1 4 14.26 57.67 99.61 o -17 1 4 219.38 278.79 47.60 o -15 1 4 1072.18 936.52 163.90 o -13 1 4 11.76 25.03 30.66 o -11 1 4 1670.89 1710.02 242.87 o -9 1 4 1049.13 1463.62 138.39 o -7 1 4 240.68 248.89 68.08 o -5 1 4 1707.50 1857.68 487.15 o -3 1 4 239.80 125.10 47.89 o -1 1 4 1279.52 1034.98 259.68 o 1 1 4 352.02 315.57 107.62 o 3 1 4 879.35 839.79 199.25 o 5 1 4 1492.33 1572.81 328.52 o 7 1 4 795.03 831.68 82.37 o 9 1 4 449.54 437.04 50.00 o 11 1 4 4.17 -4.01 26.74 o 13 1 4 226.11 224.18 65.02 o 15 1 4 60.64 36.43 54.30 o -18 2 4 788.59 757.22 95.45 o -16 2 4 783.54 837.22 154.66 o -14 2 4 8853.34 9048.13 1424.25 o -12 2 4 829.06 1100.65 203.66 o -10 2 4 491.35 488.05 86.91 o -8 2 4 2477.69 2666.89 487.42 o -6 2 4 2223.08 2516.67 269.16 o -4 2 4 55557.12 64984.64 5668.93 o -2 2 4 3328.10 2928.89 269.27 o 0 2 4 13370.01 13769.75 1648.35 o 2 2 4 64615.89 71341.05 5071.60 o 4 2 4 4254.87 4092.46 681.88 o 6 2 4 3389.29 3250.89 568.85 o 8 2 4 2057.58 1764.33 431.22 o 10 2 4 12.36 56.65 32.67 o 12 2 4 1110.39 948.92 223.94 o 14 2 4 792.33 883.46 299.95 o -15 3 4 797.15 538.28 263.63 o -13 3 4 15.43 39.82 48.40 o -11 3 4 105.87 102.85 47.54 o -9 3 4 3198.74 3929.98 594.67 o -7 3 4 3210.73 3799.32 418.93 o -5 3 4 32.34 61.59 32.96 o -3 3 4 10344.89 10067.19 579.37 o -1 3 4 4308.10 4152.87 306.12 o 1 3 4 377.98 359.01 91.75 o 3 3 4 2226.78 1920.82 228.43 o 5 3 4 3347.37 2653.45 455.74 o 7 3 4 1602.47 1545.25 177.90 o 9 3 4 545.91 455.23 78.01 o 11 3 4 787.54 663.90 95.42 o -10 4 4 5.56 57.71 56.34 o -8 4 4 844.11 912.22 140.05 o -6 4 4 1683.58 1806.91 177.88 o -4 4 4 1431.66 1564.74 93.31 o -2 4 4 424.76 443.16 75.96 o 0 4 4 27.94 31.24 54.08 o 2 4 4 4329.91 3699.58 575.57 o 4 4 4 813.51 641.94 125.07 o 6 4 4 150.71 88.49 62.22 o 8 4 4 0.31 -15.12 51.11 o -19 1 5 182.95 251.13 71.77 o -17 1 5 7698.48 7386.64 2225.13 o -15 1 5 794.10 672.91 62.02 o -13 1 5 199.53 164.93 40.84 o -11 1 5 933.14 738.64 103.23 o -9 1 5 7.73 12.78 22.71 o -7 1 5 77580.12 82089.70 27928.23 o -5 1 5 2763.23 2532.63 862.60 o -3 1 5 48708.36 42029.06 9725.79 o -1 1 5 126560.85 96405.64 25083.09 o 1 1 5 19017.48 17014.82 5506.07 o 3 1 5 4801.53 4681.71 976.55 o 5 1 5 5132.17 4558.10 598.13 o 7 1 5 39.65 65.96 31.77 o 9 1 5 9503.82 8221.56 885.21 o 11 1 5 5156.66 4265.79 1436.72 o 13 1 5 2713.02 3164.62 806.28 o 15 1 5 401.05 988.61 172.26 o -18 2 5 368.42 465.02 80.48 o -16 2 5 4.98 3.60 37.99 o -14 2 5 287.23 250.97 73.77 o -12 2 5 2004.60 2424.13 419.11 o -10 2 5 2303.84 2732.32 729.20 o -8 2 5 696.58 684.79 110.27 o -6 2 5 5357.74 4811.98 969.13 o -4 2 5 4281.88 3824.13 589.91 o -2 2 5 483.44 409.19 48.14 o 0 2 5 2509.36 2603.78 477.94 o 2 2 5 6805.27 7125.03 833.27 o 4 2 5 2631.90 2297.34 560.76 o 6 2 5 1994.87 1774.65 374.15 o 8 2 5 517.20 490.37 104.37 o 10 2 5 855.32 807.81 90.63 o 12 2 5 5.95 10.17 51.28 o 14 2 5 28.24 4.65 66.28 o -15 3 5 52.52 2.62 59.92 o -13 3 5 113.07 95.98 53.75 o -11 3 5 365.06 425.76 62.58 o -9 3 5 969.24 1290.76 203.46 o -7 3 5 15403.16 17550.01 2010.16 o -5 3 5 188.20 246.37 43.29 o -3 3 5 4538.91 3931.29 348.61 o -1 3 5 17629.90 16407.92 2235.76 o 1 3 5 6121.74 5005.67 1014.45 o 3 3 5 327.97 285.42 58.77 o 5 3 5 13.73 13.94 31.42 o 7 3 5 8.79 24.45 32.01 o 9 3 5 1792.92 1427.99 433.64 o 11 3 5 695.70 608.68 97.96 o -10 4 5 467.66 506.26 87.75 o -8 4 5 5.67 43.45 54.03 o -6 4 5 4022.71 4248.84 374.85 o -4 4 5 1384.22 1543.08 232.92 o -2 4 5 262.39 290.32 72.70 o 0 4 5 2110.15 1713.60 181.99 o 2 4 5 1623.52 1360.17 254.64 o 4 4 5 409.52 396.21 120.58 o 6 4 5 211.94 160.46 67.78 o -20 0 6 1951.35 2879.71 232.92 o -18 0 6 500.45 497.30 122.83 o -16 0 6 474.37 551.23 110.10 o -14 0 6 225.53 340.02 84.63 o -12 0 6 7647.96 4982.44 491.31 o -10 0 6 59063.61 56046.07 2313.51 o -8 0 6 377.18 350.51 63.66 o -6 0 6 121699.85 161988.36 4148.43 o -4 0 6 70676.89 97609.23 1168.41 o -2 0 6 25177.37 36775.09 1077.22 o 0 0 6 7495.02 9329.50 493.89 o 2 0 6 3838.99 4760.44 422.03 o 4 0 6 5463.71 4953.30 108.80 o 6 0 6 15373.58 12666.36 2553.17 o 8 0 6 18827.53 14523.56 1606.87 o 10 0 6 7568.07 8884.79 320.55 o 12 0 6 19.61 -14.23 79.39 o 14 0 6 2378.13 5357.98 298.08 o -19 1 6 2.88 24.15 58.61 o -17 1 6 2.26 -56.74 42.98 o -15 1 6 589.45 649.63 63.44 o -13 1 6 2083.49 2292.10 114.14 o -11 1 6 781.08 865.02 123.24 o -9 1 6 3660.88 4465.86 980.29 o -7 1 6 3411.17 3712.16 984.95 o -5 1 6 979.63 1573.26 247.66 o -3 1 6 1724.19 1753.82 271.34 o -1 1 6 4885.48 4443.35 582.62 o 1 1 6 929.99 895.45 246.15 o 3 1 6 1983.25 1957.19 397.50 o 5 1 6 531.39 429.56 82.54 o 7 1 6 641.41 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