#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104962.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_2104962_Fobs loop_ _publ_author_name 'Garc\'ia-Ordu\~na, Pilar' 'Dahaoui, Slimane' 'Lecomte, Claude' _publ_section_title ; Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 244 _journal_page_last 249 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.434 _cell_angle_gamma 90.000 _cell_length_a 10.2781 _cell_length_b 11.5982 _cell_length_c 11.0418 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.6875 _[local]_cod_data_source_file gw5013100Ksup3.hkl _[local]_cod_data_source_block 100K #BEGIN Tags that were not found in dictionaries: _shelx_title ' (TTF)2-BA 100k in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 330.55 384.56 9.20 o 4 0 0 2582.92 3274.59 94.22 o 6 0 0 791.83 747.26 24.28 o 8 0 0 48359.02 54482.94 696.67 o 10 0 0 2694.50 2758.40 36.91 o 12 0 0 1.70 20.80 6.45 o 14 0 0 81.49 72.21 9.98 o 2 1 0 256.00 311.09 7.80 o 3 1 0 4979.79 5359.58 108.17 o 4 1 0 31673.39 35228.42 537.40 o 5 1 0 15340.05 17249.36 222.87 o 6 1 0 1051.26 970.55 14.58 o 7 1 0 3.50 19.35 4.59 o 8 1 0 6.61 11.64 4.18 o 9 1 0 138.77 119.22 8.73 o 10 1 0 315.19 322.56 16.38 o 11 1 0 382.85 298.80 11.81 o 12 1 0 1995.15 1986.53 28.70 o 13 1 0 1726.85 1822.91 34.56 o 0 2 0 4799.52 6068.42 34.82 o 1 2 0 3322.18 3711.03 64.61 o 2 2 0 4328.36 4827.67 83.72 o 3 2 0 261.64 273.17 10.14 o 4 2 0 13.30 94.26 11.23 o 5 2 0 307.05 315.96 6.57 o 6 2 0 3213.97 3187.64 42.95 o 7 2 0 221.71 209.61 13.90 o 8 2 0 2216.25 2169.35 41.99 o 9 2 0 4435.09 4342.57 110.15 o 10 2 0 17.82 21.93 6.10 o 11 2 0 222.73 202.62 9.55 o 12 2 0 21.26 12.83 2.95 o 13 2 0 4.36 9.15 3.89 o 1 3 0 793.66 817.50 14.88 o 2 3 0 1167.84 1299.31 14.52 o 3 3 0 6194.59 6402.42 141.16 o 4 3 0 136.75 133.97 9.90 o 5 3 0 15046.25 16756.50 237.04 o 6 3 0 329.91 309.24 6.81 o 7 3 0 368.57 359.94 10.55 o 8 3 0 0.37 16.29 4.17 o 9 3 0 189.41 192.92 7.46 o 10 3 0 4.34 5.68 4.49 o 11 3 0 5.40 0.79 1.71 o 12 3 0 354.98 329.08 8.43 o 13 3 0 2387.93 2681.90 39.10 o 0 4 0 31472.73 33422.25 644.86 o 1 4 0 2611.54 2583.64 57.88 o 2 4 0 358.13 424.66 11.49 o 3 4 0 736.60 894.55 12.94 o 4 4 0 23.20 56.28 4.52 o 5 4 0 84.99 89.05 7.02 o 6 4 0 910.28 835.47 11.78 o 7 4 0 0.92 6.22 3.63 o 8 4 0 7733.66 7915.48 97.03 o 9 4 0 3286.29 3180.63 36.67 o 10 4 0 255.74 243.42 10.61 o 11 4 0 27.44 15.39 3.21 o 12 4 0 0.70 4.58 2.09 o 13 4 0 253.07 250.37 8.38 o 1 5 0 255.56 266.08 6.12 o 2 5 0 6.68 21.86 4.45 o 3 5 0 14736.80 16328.14 255.72 o 4 5 0 7861.87 7380.30 276.95 o 5 5 0 5979.25 5892.47 85.30 o 6 5 0 967.40 894.11 14.67 o 7 5 0 92.42 67.97 10.85 o 8 5 0 783.02 633.70 19.63 o 9 5 0 140.53 167.87 10.46 o 10 5 0 742.31 724.36 11.77 o 11 5 0 2701.03 2596.56 37.51 o 12 5 0 77.28 55.20 4.16 o 13 5 0 813.95 852.46 25.29 o 0 6 0 7778.80 8416.40 155.40 o 1 6 0 15001.59 16498.91 243.69 o 2 6 0 7812.46 8439.13 90.57 o 3 6 0 66.32 77.45 4.57 o 4 6 0 834.79 850.74 19.03 o 5 6 0 151.53 126.15 14.82 o 6 6 0 7914.45 7352.55 290.80 o 7 6 0 1482.39 1479.59 25.30 o 8 6 0 736.05 673.99 15.93 o 9 6 0 7734.86 7941.31 159.86 o 10 6 0 439.65 428.66 9.77 o 11 6 0 239.14 207.22 6.39 o 12 6 0 509.83 479.58 10.87 o 13 6 0 5.66 7.18 3.27 o 1 7 0 6433.42 5826.58 198.79 o 2 7 0 3490.99 3546.26 46.64 o 3 7 0 4074.96 3940.73 58.92 o 4 7 0 15.15 33.04 5.45 o 5 7 0 11491.70 11278.21 256.39 o 6 7 0 1918.31 1747.18 31.77 o 7 7 0 1716.20 1671.72 30.26 o 8 7 0 407.38 419.60 16.19 o 9 7 0 2505.71 2557.48 48.95 o 10 7 0 492.42 444.45 8.12 o 11 7 0 7.47 5.75 2.65 o 12 7 0 27.94 25.10 3.78 o 0 8 0 9291.23 8868.43 197.83 o 1 8 0 7049.05 6947.81 86.31 o 2 8 0 3260.32 3266.45 47.28 o 3 8 0 2423.79 2364.19 27.41 o 4 8 0 11.64 12.70 3.26 o 5 8 0 1235.01 1107.30 21.71 o 6 8 0 601.44 548.03 11.11 o 7 8 0 122.07 114.23 7.96 o 8 8 0 3282.67 3234.31 50.91 o 9 8 0 5377.56 5572.28 102.87 o 10 8 0 1834.66 1736.55 31.05 o 11 8 0 61.71 51.00 4.87 o 12 8 0 2.88 6.86 3.76 o 1 9 0 3442.79 3247.67 60.78 o 2 9 0 3423.53 3309.92 48.76 o 3 9 0 68.89 72.71 5.91 o 4 9 0 6998.75 6892.94 70.94 o 5 9 0 50.28 62.50 7.22 o 6 9 0 5236.83 5209.96 127.97 o 7 9 0 1016.59 1011.83 16.52 o 8 9 0 29.11 31.06 3.83 o 9 9 0 673.37 599.44 17.45 o 10 9 0 170.70 144.90 6.31 o 11 9 0 14.97 6.39 2.33 o 0 10 0 7524.20 7179.85 277.14 o 1 10 0 522.12 481.19 17.19 o 2 10 0 306.28 276.70 9.45 o 3 10 0 3589.27 3487.20 51.88 o 4 10 0 39.61 28.50 4.00 o 5 10 0 1222.37 1138.37 24.93 o 6 10 0 1169.82 1139.55 31.13 o 7 10 0 528.90 517.10 14.93 o 8 10 0 1163.76 1130.53 20.03 o 9 10 0 249.20 214.80 9.75 o 10 10 0 65.19 51.14 4.81 o 11 10 0 472.41 425.83 10.56 o 1 11 0 1185.81 1151.90 26.05 o 2 11 0 656.67 587.43 12.60 o 3 11 0 381.18 353.07 11.19 o 4 11 0 522.22 481.94 10.27 o 5 11 0 1432.43 1335.60 22.62 o 6 11 0 37.40 30.80 5.52 o 7 11 0 188.39 158.55 5.33 o 8 11 0 336.03 336.64 8.67 o 9 11 0 398.36 364.66 8.73 o 10 11 0 123.07 116.13 6.75 o 0 12 0 37.46 51.25 10.10 o 1 12 0 902.99 822.58 18.66 o 2 12 0 120.75 106.67 7.03 o 3 12 0 588.56 553.00 11.74 o 4 12 0 279.03 260.12 7.56 o 5 12 0 216.82 209.96 7.71 o 6 12 0 87.83 74.96 4.36 o 7 12 0 4.77 13.94 3.31 o 8 12 0 113.69 93.82 5.32 o 9 12 0 559.57 550.56 13.22 o 1 13 0 4764.20 5167.38 132.67 o 2 13 0 193.12 198.96 8.35 o 3 13 0 270.31 250.77 6.56 o 4 13 0 2187.43 2235.54 42.89 o 5 13 0 182.74 179.78 5.82 o 6 13 0 609.35 635.88 13.43 o 7 13 0 1882.54 1994.73 43.97 o 8 13 0 163.27 178.03 7.21 o 0 14 0 4488.07 4761.11 184.93 o 1 14 0 1297.73 1297.07 34.87 o 2 14 0 770.77 731.50 12.47 o 3 14 0 2858.74 3092.90 58.69 o 4 14 0 30.66 19.18 3.00 o 5 14 0 2112.64 2250.37 54.36 o 6 14 0 984.34 1005.77 20.72 o 7 14 0 915.31 975.05 26.32 o 1 15 0 112.52 108.70 4.11 o 2 15 0 699.08 751.04 17.31 o 3 15 0 218.49 225.65 7.83 o 4 15 0 70.86 51.19 3.64 o 5 15 0 286.60 275.97 9.24 o 6 15 0 407.73 416.94 15.22 o 0 16 0 113.41 126.79 9.63 o 1 16 0 180.24 164.90 5.56 o 2 16 0 546.18 559.31 14.53 o 3 16 0 589.02 607.97 22.83 o 4 16 0 119.00 105.17 4.52 o -13 0 1 122.93 88.53 9.20 o -11 0 1 466.06 418.19 18.00 o -9 0 1 1447.03 1448.31 31.99 o -7 0 1 3030.39 3254.40 101.25 o -5 0 1 18056.11 19727.85 638.29 o -3 0 1 1779.64 1839.22 75.26 o 1 0 1 9898.83 9865.30 752.71 o 3 0 1 25451.20 29112.75 312.75 o 5 0 1 2216.59 2311.83 27.78 o 7 0 1 2.04 11.04 2.96 o 9 0 1 441.00 418.07 34.75 o 11 0 1 2081.68 2043.65 26.16 o 13 0 1 684.08 693.97 10.43 o -14 1 1 14.64 10.92 4.31 o -13 1 1 432.03 413.24 15.14 o -12 1 1 296.42 272.85 11.71 o -11 1 1 1977.52 1979.89 31.68 o -10 1 1 3525.30 3492.15 73.51 o -9 1 1 104.56 127.59 17.36 o -8 1 1 2.54 19.22 4.83 o -7 1 1 658.18 668.18 19.13 o -6 1 1 15.65 18.27 4.04 o -5 1 1 4326.67 4725.18 64.76 o -4 1 1 13504.51 15173.96 224.78 o -3 1 1 839.12 940.27 10.01 o -2 1 1 15514.81 17176.04 392.38 o 1 1 1 284.33 328.63 5.64 o 2 1 1 116.95 133.02 3.62 o 3 1 1 7707.15 8420.69 88.27 o 4 1 1 7488.09 7816.80 112.17 o 5 1 1 257.94 215.37 11.16 o 6 1 1 4263.81 3223.53 246.67 o 7 1 1 4675.11 4566.96 90.85 o 8 1 1 1947.52 1904.91 33.02 o 9 1 1 364.64 378.59 12.51 o 10 1 1 276.50 232.14 17.65 o 11 1 1 2018.01 2047.90 53.90 o 12 1 1 980.74 1028.93 16.60 o 13 1 1 232.83 233.65 6.82 o -14 2 1 1552.63 1690.40 30.28 o -13 2 1 502.51 488.01 9.82 o -12 2 1 28.64 18.59 4.15 o -11 2 1 839.17 794.58 24.17 o -10 2 1 1708.04 1712.74 34.34 o -9 2 1 42.59 61.96 7.31 o -8 2 1 388.11 341.70 12.23 o -7 2 1 64.62 73.06 7.00 o -6 2 1 22613.88 24884.63 313.90 o -5 2 1 2484.92 2667.41 41.84 o -4 2 1 9212.08 10857.98 144.28 o -3 2 1 5967.55 6980.17 98.12 o -2 2 1 28571.18 30245.52 401.32 o -1 2 1 183.83 199.19 5.20 o 0 2 1 471.06 490.73 6.05 o 1 2 1 587.34 655.82 14.14 o 2 2 1 21579.98 24425.57 352.05 o 3 2 1 11.38 51.09 6.12 o 4 2 1 17171.34 19072.69 230.97 o 5 2 1 296.89 253.82 7.05 o 6 2 1 5136.83 4915.54 106.99 o 7 2 1 2865.00 2783.58 43.51 o 8 2 1 53.63 50.95 6.20 o 9 2 1 213.90 175.79 9.25 o 10 2 1 592.84 535.03 17.92 o 11 2 1 179.01 168.82 14.97 o 12 2 1 3745.74 4056.98 43.89 o 13 2 1 47.68 42.97 4.26 o -14 3 1 12.87 13.84 5.17 o -13 3 1 442.16 434.00 10.42 o -12 3 1 176.81 136.43 8.34 o -11 3 1 2825.31 2859.73 41.06 o -10 3 1 14628.18 15071.97 235.12 o -9 3 1 4017.92 3997.70 47.84 o -8 3 1 79.59 85.20 12.92 o -7 3 1 8.49 35.79 6.62 o -6 3 1 596.34 573.89 13.14 o -5 3 1 968.85 951.99 10.72 o -4 3 1 5449.75 5828.21 58.98 o -3 3 1 3668.71 3850.48 57.07 o -2 3 1 115578.10 99759.47 2074.04 o -1 3 1 48597.48 45680.55 1224.42 o 0 3 1 1270.11 1282.59 29.18 o 1 3 1 1715.46 1860.90 31.51 o 2 3 1 8169.35 9269.02 129.66 o 3 3 1 1788.87 1898.66 33.48 o 4 3 1 8007.86 8654.85 145.72 o 5 3 1 879.92 928.37 17.54 o 6 3 1 11825.08 12564.24 165.37 o 7 3 1 9291.19 9434.73 128.89 o 8 3 1 4593.13 4707.44 39.88 o 9 3 1 433.38 369.04 8.96 o 10 3 1 132.12 86.25 10.64 o 11 3 1 7.11 5.72 2.05 o 12 3 1 503.40 519.05 8.75 o 13 3 1 24.98 29.57 4.00 o -13 4 1 1684.56 1846.27 45.66 o -12 4 1 5.56 1.95 1.52 o -11 4 1 303.52 269.27 9.04 o -10 4 1 55.04 54.04 6.37 o -9 4 1 1247.82 1156.09 16.01 o -8 4 1 4311.25 4303.58 51.44 o -7 4 1 4150.81 4122.04 60.94 o -6 4 1 3664.20 3580.89 45.99 o -5 4 1 22321.05 24021.16 251.91 o -4 4 1 1742.66 1850.38 28.41 o -3 4 1 5.14 18.00 2.78 o -2 4 1 28.61 89.79 7.13 o -1 4 1 12248.03 13641.72 215.38 o 0 4 1 11400.57 12214.99 110.28 o 1 4 1 411.54 413.58 10.97 o 2 4 1 3502.17 3662.62 59.55 o 3 4 1 49903.16 53614.38 806.77 o 4 4 1 3404.01 2807.35 131.71 o 5 4 1 2173.99 2128.34 36.64 o 6 4 1 392.19 390.21 13.16 o 7 4 1 2694.82 2600.99 44.74 o 8 4 1 2488.34 2551.61 37.95 o 9 4 1 121.70 107.92 6.98 o 10 4 1 75.43 55.89 6.61 o 11 4 1 6532.69 7055.48 106.30 o 12 4 1 784.50 807.24 11.57 o 13 4 1 1169.73 1228.47 20.51 o -13 5 1 81.96 54.13 7.02 o -12 5 1 464.52 438.09 7.64 o -11 5 1 2168.72 2085.83 30.59 o -10 5 1 8.16 25.04 5.60 o -9 5 1 4250.68 4333.22 82.48 o -8 5 1 747.06 724.65 13.62 o -7 5 1 241.90 174.49 7.30 o -6 5 1 1260.71 1205.64 21.65 o -5 5 1 324.79 355.79 7.23 o -4 5 1 2801.72 2761.53 55.32 o -3 5 1 497.41 446.67 34.75 o -2 5 1 459.75 454.33 12.31 o -1 5 1 26338.37 28599.39 440.37 o 0 5 1 1597.49 1655.52 27.56 o 1 5 1 777.43 786.12 12.54 o 2 5 1 2266.63 2271.06 28.53 o 3 5 1 1.01 58.76 7.18 o 4 5 1 973.32 805.34 38.50 o 5 5 1 2910.76 2792.04 56.28 o 6 5 1 306.53 280.16 12.91 o 7 5 1 13500.19 14103.35 293.87 o 8 5 1 697.66 701.20 13.17 o 9 5 1 3755.96 3726.37 51.41 o 10 5 1 522.33 383.38 45.95 o 11 5 1 185.97 139.27 11.51 o 12 5 1 50.11 52.69 4.61 o 13 5 1 395.77 382.37 8.50 o -13 6 1 611.71 591.64 16.49 o -12 6 1 18.22 19.40 3.81 o -11 6 1 1769.14 1765.79 27.03 o -10 6 1 51.68 63.19 6.41 o -9 6 1 31.59 25.99 7.87 o -8 6 1 1588.09 1610.11 31.33 o -7 6 1 1790.14 1709.61 54.98 o -6 6 1 3146.87 3004.59 57.28 o -5 6 1 6311.97 6092.95 87.42 o -4 6 1 3016.18 2100.24 243.41 o -3 6 1 3791.92 2794.82 290.00 o -2 6 1 115.06 95.73 3.98 o -1 6 1 177.50 208.44 6.45 o 0 6 1 2414.44 2314.85 36.65 o 1 6 1 221.05 198.08 6.99 o 2 6 1 1679.14 1738.75 20.06 o 3 6 1 9425.31 10073.60 101.91 o 4 6 1 8698.56 8826.54 99.47 o 5 6 1 146.99 99.21 12.61 o 6 6 1 73.10 73.99 7.06 o 7 6 1 742.86 739.90 23.32 o 8 6 1 1195.15 1115.72 20.32 o 9 6 1 93.00 74.35 5.17 o 10 6 1 230.24 176.43 10.34 o 11 6 1 781.64 745.90 12.66 o 12 6 1 1560.94 1657.28 24.85 o -13 7 1 312.31 286.15 11.87 o -12 7 1 1.90 2.29 3.06 o -11 7 1 3.24 9.17 2.22 o -10 7 1 4685.96 4823.74 72.17 o -9 7 1 31.26 19.55 4.38 o -8 7 1 223.27 201.39 10.44 o -7 7 1 23.29 39.60 9.16 o -6 7 1 712.79 716.48 13.85 o -5 7 1 2487.85 2363.72 46.08 o -4 7 1 7.34 14.14 3.15 o -3 7 1 1120.16 1065.92 15.62 o -2 7 1 14874.79 15879.33 237.55 o -1 7 1 461.00 463.55 10.26 o 0 7 1 179.44 197.26 11.79 o 1 7 1 66.84 53.85 4.49 o 2 7 1 301.13 264.84 8.39 o 3 7 1 1023.64 1025.95 16.16 o 4 7 1 100.46 98.44 7.37 o 5 7 1 1608.87 1447.78 38.17 o 6 7 1 2273.28 2388.49 48.23 o 7 7 1 182.76 167.95 8.84 o 8 7 1 1730.17 1660.56 31.64 o 9 7 1 106.72 90.33 5.64 o 10 7 1 2.37 5.33 1.89 o 11 7 1 8.71 11.72 2.55 o 12 7 1 2.14 4.74 2.84 o -12 8 1 196.39 184.13 9.66 o -11 8 1 1090.62 1094.22 24.06 o -10 8 1 45.69 47.15 5.27 o -9 8 1 29.20 26.69 4.56 o -8 8 1 775.36 750.92 15.80 o -7 8 1 2012.52 2033.45 43.41 o -6 8 1 1222.31 1119.04 40.11 o -5 8 1 3378.99 3220.76 66.59 o -4 8 1 376.51 328.55 6.15 o -3 8 1 1237.01 1164.40 22.12 o -2 8 1 1521.83 1501.60 35.66 o -1 8 1 27.53 36.57 4.92 o 0 8 1 2747.82 2671.18 55.39 o 1 8 1 4347.94 4119.57 99.10 o 2 8 1 31.31 46.52 5.31 o 3 8 1 4650.67 4716.46 50.75 o 4 8 1 4772.56 4644.13 69.29 o 5 8 1 306.18 292.46 9.34 o 6 8 1 814.14 738.64 14.18 o 7 8 1 0.70 5.30 3.56 o 8 8 1 275.81 277.94 10.51 o 9 8 1 538.42 487.82 7.28 o 10 8 1 1158.45 1078.34 16.33 o 11 8 1 613.37 555.67 14.99 o -12 9 1 43.84 40.64 5.94 o -11 9 1 351.56 327.98 12.53 o -10 9 1 53.09 44.06 4.48 o -9 9 1 1280.14 1233.98 37.81 o -8 9 1 1720.05 1640.41 40.02 o -7 9 1 558.15 521.54 20.70 o -6 9 1 621.48 536.64 14.92 o -5 9 1 6.84 13.51 3.59 o -4 9 1 960.69 919.98 13.54 o -3 9 1 33.21 36.01 5.34 o -2 9 1 1.78 12.46 3.02 o -1 9 1 9400.18 9345.77 144.48 o 0 9 1 1915.16 1879.83 40.60 o 1 9 1 22.88 22.07 3.80 o 2 9 1 5847.37 5887.93 55.41 o 3 9 1 45.53 56.02 5.89 o 4 9 1 462.19 460.74 14.05 o 5 9 1 987.61 883.79 16.14 o 6 9 1 341.13 316.80 9.11 o 7 9 1 5099.41 5071.69 58.41 o 8 9 1 575.08 510.23 14.80 o 9 9 1 404.14 351.95 10.79 o 10 9 1 1956.55 1902.62 33.63 o 11 9 1 45.95 24.90 3.45 o -11 10 1 2264.15 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