#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:44:38 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181190 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/69/2226996.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_2226996_Fobs loop_ _publ_author_name 'Wang, Kaitong' 'Yuan, Jingkun' 'Chen, Guisheng' 'Chen, Qian' 'Wu, Huilu' _publ_section_title ; Dibromido[1,1'-dibenzyl-2,2'-(sulfanediyldimethylene)di-1H-benzimidazole]cadmium(II) dimethylformamide solvate ; _journal_coeditor_code LH5084 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m993 _journal_volume 66 _journal_year 2010 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.029 _cell_angle_gamma 90.000 _cell_length_a 9.7437 _cell_length_b 16.7792 _cell_length_c 10.5931 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file lh5084Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.67 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 12302.52 12918.64 414.55 o 2 0 0 88.82 116.44 8.09 o 3 0 0 2010.53 2297.27 54.81 o 4 0 0 338.14 273.19 17.80 o 5 0 0 988.52 1080.30 23.53 o 6 0 0 1118.47 1047.47 45.69 o 7 0 0 20.78 8.78 12.04 o 8 0 0 3776.05 3871.75 136.89 o 9 0 0 877.41 794.13 41.37 o 10 0 0 10.92 -7.52 16.06 o 11 0 0 395.10 354.25 31.24 o 1 1 0 9891.68 10968.61 351.59 o 2 1 0 2848.76 3115.28 58.90 o 3 1 0 1870.64 2008.73 34.22 o 4 1 0 6002.20 6147.40 98.66 o 5 1 0 1525.86 1422.21 23.53 o 6 1 0 67.68 67.36 5.43 o 7 1 0 5162.56 4859.59 117.57 o 8 1 0 4.83 -4.35 9.27 o 9 1 0 157.64 158.20 14.10 o 10 1 0 338.11 348.19 27.70 o 11 1 0 22.30 25.24 15.04 o 0 2 0 8010.93 7279.20 234.18 o 1 2 0 1.96 15.23 3.11 o 2 2 0 11590.67 12236.32 235.48 o 3 2 0 4074.27 4298.61 62.24 o 4 2 0 1279.39 1166.28 19.29 o 5 2 0 549.21 613.33 12.58 o 6 2 0 158.16 140.77 7.28 o 7 2 0 190.00 171.00 30.67 o 8 2 0 1061.62 1003.03 33.13 o 9 2 0 14.63 11.87 10.61 o 10 2 0 53.48 62.50 13.83 o 11 2 0 305.81 310.71 21.86 o 1 3 0 24116.93 24031.57 378.14 o 2 3 0 147.27 150.56 5.33 o 3 3 0 91.13 92.98 4.70 o 4 3 0 8200.65 8595.47 123.02 o 5 3 0 319.72 282.33 8.55 o 6 3 0 131.32 124.32 7.47 o 7 3 0 7405.91 7023.98 166.23 o 8 3 0 123.56 98.52 12.48 o 9 3 0 80.31 67.55 13.21 o 10 3 0 133.51 128.08 15.65 o 11 3 0 118.40 114.88 28.40 o 0 4 0 80467.57 64572.27 1426.41 o 1 4 0 101.60 114.27 5.89 o 2 4 0 4536.92 4575.43 74.06 o 3 4 0 2280.60 2318.36 39.43 o 4 4 0 391.50 328.57 8.29 o 5 4 0 1369.95 1383.22 26.48 o 6 4 0 289.94 269.00 14.85 o 7 4 0 282.98 282.19 16.23 o 8 4 0 1944.55 1811.52 50.87 o 9 4 0 321.53 283.77 18.58 o 10 4 0 67.20 70.25 26.42 o 11 4 0 422.99 410.87 24.98 o 1 5 0 14137.46 14161.59 232.75 o 2 5 0 689.37 674.30 13.88 o 3 5 0 37.52 46.07 4.18 o 4 5 0 2358.52 2334.73 40.79 o 5 5 0 3235.52 3287.02 50.41 o 6 5 0 105.98 108.13 8.30 o 7 5 0 4410.13 4233.57 83.01 o 8 5 0 12.21 6.66 9.99 o 9 5 0 11.53 23.01 11.94 o 10 5 0 436.70 426.41 32.51 o 0 6 0 46222.05 42792.85 943.64 o 1 6 0 22.52 45.02 5.09 o 2 6 0 71.98 44.73 3.97 o 3 6 0 5273.62 5375.53 87.86 o 4 6 0 610.25 597.33 14.47 o 5 6 0 486.82 505.17 14.11 o 6 6 0 68.99 60.62 7.97 o 7 6 0 605.90 594.47 19.52 o 8 6 0 2286.81 2197.52 48.90 o 9 6 0 109.67 92.79 15.22 o 10 6 0 7.70 1.45 13.93 o 1 7 0 2889.24 2733.80 46.26 o 2 7 0 1134.86 1167.22 26.03 o 3 7 0 3343.08 3534.31 59.62 o 4 7 0 4274.27 4320.15 83.44 o 5 7 0 116.84 109.73 8.45 o 6 7 0 260.58 270.45 12.46 o 7 7 0 4790.30 4588.37 90.45 o 8 7 0 78.29 93.78 13.70 o 9 7 0 391.65 392.21 52.31 o 10 7 0 24.32 3.10 14.17 o 0 8 0 42966.25 42710.12 943.62 o 1 8 0 2797.43 2917.89 49.62 o 2 8 0 1604.53 1581.64 33.80 o 3 8 0 3283.06 3377.94 66.46 o 4 8 0 10.79 15.08 6.56 o 5 8 0 43.42 50.92 7.79 o 6 8 0 352.08 362.46 15.76 o 7 8 0 0.57 -5.87 8.42 o 8 8 0 1187.87 1166.28 38.42 o 9 8 0 432.44 400.44 22.91 o 10 8 0 141.66 137.85 18.17 o 1 9 0 8119.45 8339.31 133.97 o 2 9 0 650.20 689.52 19.07 o 3 9 0 84.57 65.22 7.45 o 4 9 0 2834.36 2876.10 58.72 o 5 9 0 648.99 714.02 21.51 o 6 9 0 40.50 51.50 13.74 o 7 9 0 2075.11 2073.22 46.27 o 8 9 0 6.67 13.10 12.06 o 9 9 0 2.40 3.98 13.97 o 10 9 0 234.75 229.95 20.36 o 0 10 0 17587.13 18144.04 405.46 o 1 10 0 217.46 199.99 12.39 o 2 10 0 843.95 800.62 36.94 o 3 10 0 1372.77 1320.26 31.06 o 4 10 0 262.01 284.43 12.96 o 5 10 0 371.27 379.74 16.52 o 6 10 0 110.53 109.15 12.46 o 7 10 0 192.82 183.55 14.71 o 8 10 0 660.79 624.20 22.99 o 9 10 0 10.79 9.82 23.39 o 1 11 0 3085.26 3094.77 72.29 o 2 11 0 256.83 242.91 13.08 o 3 11 0 26.16 48.63 8.26 o 4 11 0 3280.02 3288.44 67.37 o 5 11 0 17.85 27.75 9.07 o 6 11 0 35.48 35.00 10.30 o 7 11 0 3150.50 3238.07 68.70 o 8 11 0 88.77 76.11 12.74 o 9 11 0 20.12 11.99 15.03 o 0 12 0 10355.00 11019.81 250.86 o 1 12 0 629.22 628.85 20.85 o 2 12 0 1038.65 964.69 25.87 o 3 12 0 1055.49 1031.98 27.43 o 4 12 0 371.77 395.96 17.66 o 5 12 0 1006.50 1087.97 29.53 o 6 12 0 296.89 327.09 16.49 o 7 12 0 104.43 104.64 12.52 o 8 12 0 634.38 631.00 32.49 o 9 12 0 63.90 34.58 16.74 o 1 13 0 626.87 649.22 23.83 o 2 13 0 8.98 18.75 13.44 o 3 13 0 303.43 279.93 14.35 o 4 13 0 635.75 633.61 22.02 o 5 13 0 288.95 294.92 15.70 o 6 13 0 47.89 54.65 11.36 o 7 13 0 644.27 715.63 25.62 o 8 13 0 4.77 -8.05 12.04 o 0 14 0 10845.43 11624.35 383.28 o 1 14 0 565.71 562.38 25.12 o 2 14 0 119.94 109.45 11.61 o 3 14 0 324.09 311.52 16.09 o 4 14 0 78.22 95.44 11.94 o 5 14 0 1.79 11.57 16.96 o 6 14 0 42.50 48.75 11.98 o 7 14 0 74.95 88.85 13.64 o 8 14 0 718.14 771.86 36.25 o 1 15 0 1801.16 1933.20 60.77 o 2 15 0 764.23 764.83 33.32 o 3 15 0 24.53 13.68 11.53 o 4 15 0 1379.54 1278.99 34.72 o 5 15 0 53.07 67.21 13.61 o 6 15 0 169.30 171.20 15.40 o 7 15 0 1177.53 1205.29 35.45 o 0 16 0 3019.83 3335.79 122.46 o 1 16 0 215.82 251.02 18.88 o 2 16 0 182.66 202.94 15.07 o 3 16 0 941.09 867.45 27.89 o 4 16 0 1.91 -8.34 12.90 o 5 16 0 238.50 228.45 17.82 o 6 16 0 105.17 92.79 14.95 o 7 16 0 17.27 25.21 14.23 o 1 17 0 638.25 676.84 30.54 o 2 17 0 31.91 32.43 19.06 o 3 17 0 5.58 -0.73 17.04 o 4 17 0 522.17 530.94 23.69 o 5 17 0 16.98 -0.42 19.67 o 6 17 0 0.75 -25.19 16.79 o 0 18 0 2059.22 2208.24 89.64 o 1 18 0 105.67 93.56 16.46 o 2 18 0 8.85 -6.93 13.82 o 3 18 0 376.98 328.48 26.26 o 4 18 0 2.09 -23.83 16.20 o 5 18 0 16.11 3.06 17.80 o 1 19 0 243.80 246.54 21.15 o 2 19 0 71.33 44.15 15.75 o 3 19 0 4.48 -6.53 15.08 o 4 19 0 266.78 245.49 23.55 o 0 20 0 1192.13 1264.12 63.80 o 1 20 0 59.45 61.03 16.68 o 2 20 0 1.93 -30.82 20.54 o -11 0 1 455.64 432.76 34.65 o -10 0 1 109.82 89.39 20.73 o -9 0 1 40.07 29.07 16.35 o -8 0 1 4321.26 4162.73 183.63 o -7 0 1 69.56 49.32 10.10 o -6 0 1 260.78 260.21 14.33 o -5 0 1 443.36 399.62 16.45 o -4 0 1 4170.53 4230.32 98.98 o -3 0 1 19110.66 18689.02 419.46 o -2 0 1 1621.09 1875.87 44.04 o -1 0 1 15101.42 16294.10 524.83 o 0 0 1 26117.12 26405.08 860.44 o 1 0 1 51.88 69.23 5.27 o 3 0 1 4308.88 4299.43 97.20 o 4 0 1 7405.04 7202.51 161.60 o 5 0 1 206.59 212.43 17.37 o 6 0 1 4537.82 4252.41 145.48 o 7 0 1 751.55 662.29 34.71 o 8 0 1 907.29 893.71 43.18 o 9 0 1 0.03 13.95 16.69 o 10 0 1 180.38 138.70 22.39 o -11 1 1 52.02 50.95 14.76 o -10 1 1 657.48 578.75 26.42 o -9 1 1 5.45 3.06 8.52 o -8 1 1 4.16 -3.21 13.08 o -7 1 1 4020.39 3618.09 70.79 o -6 1 1 12.26 18.75 4.31 o -5 1 1 72.44 58.92 5.25 o -4 1 1 11749.79 11666.92 165.63 o -3 1 1 3884.25 3872.97 80.57 o -2 1 1 6654.50 6714.77 124.39 o -1 1 1 12644.73 12964.88 294.67 o 0 1 1 2200.75 2210.33 53.38 o 1 1 1 3593.59 4030.50 92.31 o 2 1 1 3522.29 3652.18 67.98 o 3 1 1 1632.43 1468.13 29.30 o 4 1 1 10287.39 10109.89 159.35 o 5 1 1 787.88 734.77 15.01 o 6 1 1 19.65 12.21 5.90 o 7 1 1 3254.90 3071.87 77.72 o 8 1 1 3.43 7.21 9.69 o 9 1 1 48.93 66.20 12.27 o 10 1 1 183.69 136.72 16.25 o -11 2 1 803.42 754.64 32.09 o -10 2 1 111.96 81.84 14.55 o -9 2 1 59.74 64.07 11.45 o -8 2 1 1847.54 1890.19 39.60 o -7 2 1 568.12 506.41 15.61 o -6 2 1 150.14 184.29 8.04 o -5 2 1 17.43 32.32 4.90 o -4 2 1 6163.34 6331.62 113.58 o -3 2 1 24598.92 23951.60 461.44 o -2 2 1 7378.96 7699.66 142.58 o -1 2 1 89.30 55.73 3.52 o 0 2 1 13394.35 13924.12 390.33 o 1 2 1 3227.60 3442.16 63.68 o 2 2 1 22523.07 23699.55 430.58 o 3 2 1 3269.31 3144.13 59.67 o 4 2 1 7565.57 7214.57 133.87 o 5 2 1 3080.73 3180.66 52.59 o 6 2 1 4144.35 3890.93 75.46 o 7 2 1 6.28 4.99 8.76 o 8 2 1 103.61 108.36 12.71 o 9 2 1 139.85 127.53 14.07 o 10 2 1 1.53 -1.34 14.18 o -11 3 1 39.57 22.92 13.43 o -10 3 1 365.89 372.83 21.82 o -9 3 1 50.02 68.45 15.37 o -8 3 1 179.57 155.38 12.08 o -7 3 1 3224.03 2924.40 52.71 o -6 3 1 149.52 149.87 6.68 o -5 3 1 59.35 54.55 4.45 o -4 3 1 9241.55 8789.63 210.73 o -3 3 1 2181.32 2064.45 40.17 o -2 3 1 2148.01 1953.37 45.56 o -1 3 1 8995.97 8912.72 164.44 o 0 3 1 1280.60 1318.54 25.53 o 1 3 1 648.29 629.47 16.35 o 2 3 1 3179.63 3625.15 82.61 o 3 3 1 7126.45 6997.83 129.55 o 4 3 1 3722.86 3496.50 66.99 o 5 3 1 8.94 7.83 5.10 o 6 3 1 130.35 126.59 14.55 o 7 3 1 2997.25 2835.24 72.81 o 8 3 1 111.69 110.48 12.47 o 9 3 1 140.75 130.34 14.09 o 10 3 1 32.97 23.95 14.15 o -11 4 1 892.41 883.11 35.13 o -10 4 1 47.38 74.06 14.57 o -9 4 1 8.25 -4.77 12.22 o -8 4 1 2475.57 2413.84 53.30 o -7 4 1 101.25 79.77 13.18 o -6 4 1 70.10 79.14 5.80 o -5 4 1 2.06 13.94 3.95 o -4 4 1 2044.17 1918.70 54.34 o -3 4 1 17100.92 16800.70 265.57 o -2 4 1 1169.57 1148.82 20.67 o -1 4 1 1000.86 903.28 16.30 o 0 4 1 8638.47 8322.97 152.56 o 1 4 1 137.67 147.00 5.96 o 2 4 1 553.72 535.00 14.58 o 3 4 1 2837.16 2763.97 53.33 o 4 4 1 5178.31 5033.77 95.05 o 5 4 1 718.04 757.96 19.52 o 6 4 1 4000.49 3707.92 72.73 o 7 4 1 559.81 551.46 23.15 o 8 4 1 1044.85 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6 1 900.10 842.25 16.53 o 0 6 1 17079.37 16499.55 260.16 o 1 6 1 283.60 285.72 9.51 o 2 6 1 1301.15 1283.51 27.23 o 3 6 1 637.76 545.30 15.27 o 4 6 1 6071.87 5820.14 110.07 o 5 6 1 664.02 644.61 18.65 o 6 6 1 1769.10 1674.04 37.15 o 7 6 1 184.88 168.44 11.32 o 8 6 1 232.05 236.31 17.03 o 9 6 1 18.27 17.17 13.32 o 10 6 1 32.30 29.18 14.97 o -10 7 1 95.31 102.75 16.89 o -9 7 1 49.73 18.71 18.62 o -8 7 1 29.91 30.81 10.59 o -7 7 1 2543.35 2485.39 46.07 o -6 7 1 23.80 24.77 6.82 o -5 7 1 12.60 6.25 5.71 o -4 7 1 3295.96 3043.20 60.11 o -3 7 1 3509.82 3537.32 68.39 o -2 7 1 2969.97 2751.56 37.66 o -1 7 1 10745.69 10444.58 166.29 o 0 7 1 14.81 19.03 4.67 o 1 7 1 137.45 170.84 9.06 o 2 7 1 2.75 8.26 4.53 o 3 7 1 1908.48 1882.85 39.06 o 4 7 1 5925.19 5776.96 109.82 o 5 7 1 825.56 832.59 22.51 o 6 7 1 24.86 17.08 7.66 o 7 7 1 2282.59 2276.09 49.40 o 8 7 1 54.39 64.20 13.16 o 9 7 1 45.94 37.42 13.85 o 10 7 1 136.44 115.37 17.54 o -10 8 1 130.85 128.88 16.89 o -9 8 1 4.32 6.82 12.05 o -8 8 1 693.53 738.74 42.36 o -7 8 1 1.38 -7.17 7.21 o -6 8 1 4.71 0.70 6.45 o -5 8 1 88.86 72.80 7.25 o -4 8 1 2995.60 2991.71 52.07 o -3 8 1 7988.93 7827.45 126.85 o -2 8 1 0.25 14.20 3.11 o -1 8 1 1674.36 1777.74 34.79 o 0 8 1 7002.76 6901.09 111.52 o 1 8 1 186.67 214.56 11.80 o 2 8 1 839.26 774.71 19.79 o 3 8 1 4486.32 4570.03 88.08 o 4 8 1 1719.91 1602.91 35.65 o 5 8 1 637.82 609.92 18.89 o 6 8 1 2040.24 1980.28 43.80 o 7 8 1 114.87 103.80 19.81 o 8 8 1 446.17 421.24 29.84 o 9 8 1 187.78 157.71 17.97 o 10 8 1 0.89 -19.54 14.23 o -10 9 1 479.85 481.24 27.58 o -9 9 1 48.37 46.48 13.72 o -8 9 1 86.19 95.56 15.28 o -7 9 1 2515.00 2468.32 46.61 o -6 9 1 3.60 11.34 7.41 o -5 9 1 236.82 238.99 10.72 o -4 9 1 3704.72 3670.45 63.16 o -3 9 1 1344.69 1301.18 29.61 o -2 9 1 4501.79 4609.52 61.88 o -1 9 1 6787.62 6870.21 111.57 o 0 9 1 233.07 296.22 9.84 o 1 9 1 837.16 978.70 23.76 o 2 9 1 367.86 388.40 13.96 o 3 9 1 2019.93 2019.28 43.12 o 4 9 1 4308.58 4283.77 84.29 o 5 9 1 235.59 232.13 12.42 o 6 9 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