#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/49/2104963.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_2104963_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 110.446 _cell_angle_gamma 90.000 _cell_length_a 10.2507 _cell_length_b 11.5276 _cell_length_c 10.9799 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.6850 _[local]_cod_data_source_file gw501325Ksup4.hkl _[local]_cod_data_source_block 25K #BEGIN Tags that were not found in dictionaries: _shelx_title ' (TTF)2-BA 25k in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 348.65 _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 0 311.55 384.81 19.14 o 4 0 0 2938.78 3750.05 237.25 o 6 0 0 892.15 883.33 49.42 o 8 0 0 62331.44 59797.34 2877.95 o 10 0 0 3820.60 3993.74 255.04 o 12 0 0 27.15 36.04 14.51 o 14 0 0 197.47 228.68 36.85 o 2 1 0 260.44 332.48 18.13 o 3 1 0 5189.60 5520.44 258.89 o 4 1 0 33794.04 35917.29 1773.73 o 5 1 0 16441.54 17863.47 947.85 o 6 1 0 1282.96 1215.07 54.75 o 7 1 0 1.47 18.10 4.89 o 8 1 0 20.76 51.21 7.02 o 9 1 0 180.59 164.42 11.98 o 10 1 0 487.95 498.57 24.43 o 11 1 0 591.99 635.53 46.85 o 12 1 0 3396.72 3654.57 269.49 o 13 1 0 3222.86 3524.80 256.41 o 0 2 0 4936.40 4998.56 909.79 o 1 2 0 3361.95 3268.53 135.25 o 2 2 0 4456.89 4620.27 201.65 o 3 2 0 330.65 350.59 23.44 o 4 2 0 5.28 106.99 10.31 o 5 2 0 250.72 321.97 18.17 o 6 2 0 3728.84 3796.57 183.24 o 7 2 0 291.45 294.12 15.85 o 8 2 0 2904.87 3012.80 151.54 o 9 2 0 6453.71 6688.48 334.11 o 10 2 0 29.31 31.45 7.74 o 11 2 0 183.69 186.36 14.84 o 12 2 0 81.05 75.88 12.02 o 13 2 0 46.17 38.83 10.90 o 1 3 0 826.46 815.50 35.87 o 2 3 0 1240.56 1250.72 61.85 o 3 3 0 6803.22 6812.19 312.19 o 4 3 0 159.49 156.79 9.45 o 5 3 0 16678.01 17288.33 530.65 o 6 3 0 343.91 369.62 18.50 o 7 3 0 616.27 637.69 27.80 o 8 3 0 2.00 23.90 6.15 o 9 3 0 218.80 206.61 11.66 o 10 3 0 13.85 13.97 6.76 o 11 3 0 28.84 23.37 7.52 o 12 3 0 562.00 560.83 38.27 o 13 3 0 4758.21 5093.66 278.46 o 0 4 0 32772.39 30972.17 912.65 o 1 4 0 2835.12 2886.31 102.55 o 2 4 0 406.45 449.29 18.05 o 3 4 0 723.84 902.27 42.13 o 4 4 0 15.30 59.08 5.98 o 5 4 0 138.95 149.24 8.48 o 6 4 0 1035.56 983.32 38.96 o 7 4 0 3.29 18.41 4.18 o 8 4 0 10459.55 10592.92 466.67 o 9 4 0 4875.26 4788.58 244.27 o 10 4 0 311.37 320.46 17.21 o 11 4 0 23.47 23.51 7.77 o 12 4 0 11.99 14.86 8.54 o 13 4 0 573.99 618.62 50.00 o 1 5 0 293.21 321.35 13.41 o 2 5 0 21.85 41.98 4.37 o 3 5 0 15783.31 16451.32 642.72 o 4 5 0 9585.98 9985.60 430.63 o 5 5 0 6859.35 6998.85 283.27 o 6 5 0 1236.90 1189.98 48.77 o 7 5 0 135.08 108.48 7.73 o 8 5 0 1450.30 1311.11 65.21 o 9 5 0 196.51 200.66 13.82 o 10 5 0 983.43 964.54 52.15 o 11 5 0 4155.15 4164.01 210.83 o 12 5 0 238.51 231.20 14.99 o 13 5 0 1510.70 1622.70 122.31 o 0 6 0 9226.61 9451.13 414.64 o 1 6 0 16987.18 17751.90 701.18 o 2 6 0 8532.41 8775.95 325.04 o 3 6 0 84.09 122.63 9.29 o 4 6 0 1153.51 1170.38 46.60 o 5 6 0 86.95 104.82 7.35 o 6 6 0 9367.35 9321.87 445.12 o 7 6 0 1990.74 2027.83 81.01 o 8 6 0 1347.43 1303.32 62.19 o 9 6 0 12123.40 12473.42 636.11 o 10 6 0 666.11 679.69 34.78 o 11 6 0 322.14 302.98 16.71 o 12 6 0 1244.96 1212.55 64.91 o 13 6 0 1.97 14.56 11.80 o 1 7 0 6970.07 7049.14 284.94 o 2 7 0 3870.77 3915.84 142.92 o 3 7 0 5237.36 5127.07 191.01 o 4 7 0 29.06 43.04 6.08 o 5 7 0 14801.48 14186.44 605.79 o 6 7 0 2474.55 2364.65 94.68 o 7 7 0 2439.17 2368.50 95.99 o 8 7 0 724.13 682.61 30.80 o 9 7 0 3296.16 3331.81 170.26 o 10 7 0 705.95 714.93 40.97 o 11 7 0 45.98 34.85 9.14 o 12 7 0 29.51 19.65 9.39 o 0 8 0 10586.19 10582.63 460.46 o 1 8 0 9089.31 9307.07 315.01 o 2 8 0 3851.20 3859.38 148.95 o 3 8 0 2808.21 2798.60 109.24 o 4 8 0 27.84 37.06 5.55 o 5 8 0 1171.66 1044.78 41.10 o 6 8 0 850.28 840.43 40.80 o 7 8 0 277.91 239.56 12.39 o 8 8 0 4598.67 4608.68 194.37 o 9 8 0 9450.68 9304.31 426.66 o 10 8 0 2755.41 2733.69 128.16 o 11 8 0 175.68 179.19 13.58 o 12 8 0 20.86 22.14 10.26 o 1 9 0 3917.73 3939.06 132.52 o 2 9 0 4685.10 4644.93 182.02 o 3 9 0 23.52 29.30 5.88 o 4 9 0 9484.12 9481.87 351.54 o 5 9 0 159.75 161.97 10.23 o 6 9 0 7325.45 7161.58 317.97 o 7 9 0 1687.55 1606.60 79.61 o 8 9 0 125.41 118.19 10.90 o 9 9 0 774.34 743.76 30.73 o 10 9 0 411.12 407.48 17.86 o 11 9 0 19.16 30.46 11.09 o 0 10 0 10126.56 10481.27 468.95 o 1 10 0 800.90 792.78 27.97 o 2 10 0 360.76 351.64 15.19 o 3 10 0 4773.71 4716.73 148.87 o 4 10 0 86.19 82.32 9.06 o 5 10 0 1781.26 1745.09 64.37 o 6 10 0 1367.11 1324.39 56.42 o 7 10 0 798.25 826.14 38.46 o 8 10 0 2389.49 2383.39 100.93 o 9 10 0 470.99 452.12 21.28 o 10 10 0 110.93 114.71 13.62 o 11 10 0 1029.25 1045.10 48.96 o 1 11 0 1484.73 1504.08 51.25 o 2 11 0 841.60 794.32 32.26 o 3 11 0 745.85 722.46 40.14 o 4 11 0 698.40 658.82 28.01 o 5 11 0 2282.79 2247.48 78.12 o 6 11 0 45.49 41.21 7.82 o 7 11 0 332.83 328.50 15.11 o 8 11 0 622.89 601.39 26.81 o 9 11 0 634.66 610.23 26.85 o 10 11 0 230.39 229.79 19.98 o 0 12 0 71.63 71.15 9.98 o 1 12 0 1321.62 1370.24 50.59 o 2 12 0 208.11 209.14 12.51 o 3 12 0 810.52 793.50 37.98 o 4 12 0 449.56 433.38 20.27 o 5 12 0 201.88 180.30 12.36 o 6 12 0 175.41 163.99 13.69 o 7 12 0 5.18 15.62 9.72 o 8 12 0 195.06 163.18 15.91 o 9 12 0 1284.40 1357.20 70.48 o 1 13 0 6904.26 6860.32 263.35 o 2 13 0 542.39 532.52 22.68 o 3 13 0 339.14 324.34 14.85 o 4 13 0 3856.12 3840.64 176.93 o 5 13 0 322.71 317.00 19.39 o 6 13 0 1323.14 1225.24 80.21 o 7 13 0 3784.87 3723.46 226.67 o 8 13 0 218.09 242.18 23.47 o 0 14 0 8321.16 8410.78 375.22 o 1 14 0 2304.48 2231.14 87.95 o 2 14 0 869.11 826.75 33.61 o 3 14 0 5102.75 5157.44 247.13 o 4 14 0 86.20 85.51 10.96 o 5 14 0 3631.61 3683.11 167.66 o 6 14 0 1152.46 1190.27 81.59 o 7 14 0 1911.50 2122.65 158.40 o 1 15 0 271.31 265.26 16.33 o 2 15 0 1028.68 1037.58 50.81 o 3 15 0 647.09 645.86 29.62 o 4 15 0 137.29 137.32 14.39 o 5 15 0 706.08 702.27 39.87 o 6 15 0 673.70 876.80 64.08 o 0 16 0 151.14 158.84 21.67 o 1 16 0 448.99 439.75 20.51 o 2 16 0 1135.87 1089.88 41.57 o 3 16 0 1254.74 1235.64 61.59 o 4 16 0 271.89 289.29 21.17 o -13 0 1 404.49 406.60 51.31 o -11 0 1 745.89 727.98 43.31 o -9 0 1 2248.61 2414.74 154.34 o -7 0 1 3322.39 3464.22 192.81 o -5 0 1 20470.36 22511.48 1596.72 o -3 0 1 1800.55 1928.57 116.78 o 1 0 1 9569.62 11552.47 710.68 o 3 0 1 26488.84 29137.58 1851.89 o 5 0 1 2246.36 2484.35 171.64 o 7 0 1 9.14 41.31 10.30 o 9 0 1 565.96 509.34 45.52 o 11 0 1 3479.38 3751.64 287.03 o 13 0 1 1266.28 1317.85 174.92 o -14 1 1 44.21 47.10 12.60 o -13 1 1 547.08 598.73 43.53 o -12 1 1 639.28 652.50 41.64 o -11 1 1 3128.72 3142.42 191.98 o -10 1 1 5231.08 5237.10 286.57 o -9 1 1 167.09 211.91 12.32 o -8 1 1 4.94 24.81 6.85 o -7 1 1 663.67 729.63 38.92 o -6 1 1 9.21 21.19 4.37 o -5 1 1 4291.92 4889.50 202.68 o -4 1 1 14736.32 16735.84 661.61 o -3 1 1 879.99 995.78 40.31 o -2 1 1 15785.37 16150.35 550.48 o 1 1 1 272.49 341.72 10.99 o 2 1 1 113.11 128.17 7.11 o 3 1 1 8238.82 8896.91 559.70 o 4 1 1 7977.10 8215.64 377.09 o 5 1 1 270.83 253.45 13.95 o 6 1 1 4849.76 4624.99 246.25 o 7 1 1 6244.85 6437.83 302.01 o 8 1 1 2463.72 2496.15 115.02 o 9 1 1 429.38 450.05 25.60 o 10 1 1 302.73 300.52 20.28 o 11 1 1 3621.71 3681.59 338.89 o 12 1 1 1521.41 1629.20 121.54 o 13 1 1 476.36 491.17 36.63 o -14 2 1 3388.52 3913.39 344.47 o -13 2 1 750.49 761.61 56.32 o -12 2 1 27.62 23.48 8.46 o -11 2 1 1266.42 1233.57 69.03 o -10 2 1 1948.76 1962.30 107.25 o -9 2 1 45.66 70.84 8.75 o -8 2 1 402.33 356.93 17.75 o -7 2 1 65.20 89.54 7.72 o -6 2 1 26110.69 27894.76 1379.19 o -5 2 1 2469.10 2841.42 130.34 o -4 2 1 9676.61 11128.93 504.82 o -3 2 1 6063.41 6541.88 194.03 o -2 2 1 27956.82 27738.78 700.97 o -1 2 1 192.12 206.57 11.88 o 0 2 1 495.79 529.20 21.01 o 1 2 1 506.18 576.49 25.60 o 2 2 1 22571.79 23450.40 1145.29 o 3 2 1 11.15 52.22 4.91 o 4 2 1 18871.64 19965.42 1073.87 o 5 2 1 394.29 385.69 20.19 o 6 2 1 6819.29 6843.49 312.48 o 7 2 1 3626.42 3668.49 187.79 o 8 2 1 51.36 56.54 7.70 o 9 2 1 229.43 208.25 12.65 o 10 2 1 834.31 789.49 65.74 o 11 2 1 206.06 192.14 18.19 o 12 2 1 7364.54 7172.89 538.97 o 13 2 1 72.03 75.10 15.81 o -14 3 1 1.62 15.28 12.23 o -13 3 1 688.87 698.82 58.11 o -12 3 1 408.64 388.15 21.20 o -11 3 1 4455.45 4438.98 232.27 o -10 3 1 22670.89 23384.73 1331.82 o -9 3 1 5234.23 5408.56 254.29 o -8 3 1 85.56 91.48 8.61 o -7 3 1 4.68 17.67 4.94 o -6 3 1 527.30 535.37 26.62 o -5 3 1 1010.71 979.90 40.33 o -4 3 1 6135.68 6670.86 284.05 o -3 3 1 3838.71 4039.85 148.76 o -2 3 1 121559.83 103542.23 3492.30 o -1 3 1 48844.14 42425.32 1274.23 o 0 3 1 1387.00 1412.54 44.79 o 1 3 1 1787.02 1862.85 89.01 o 2 3 1 8699.58 9034.07 385.71 o 3 3 1 1891.47 2066.99 108.34 o 4 3 1 8242.08 7528.85 458.78 o 5 3 1 864.57 941.12 38.60 o 6 3 1 14556.85 14525.84 561.15 o 7 3 1 11590.20 11354.28 484.94 o 8 3 1 6357.76 6538.65 320.96 o 9 3 1 600.08 573.92 26.28 o 10 3 1 332.39 304.32 19.80 o 11 3 1 29.31 18.40 9.04 o 12 3 1 698.16 695.20 46.31 o 13 3 1 14.98 19.97 10.90 o -13 4 1 3366.56 3289.66 232.06 o -12 4 1 13.49 20.96 8.02 o -11 4 1 496.62 505.14 28.94 o -10 4 1 8.02 17.44 8.45 o -9 4 1 1951.29 1879.59 79.88 o -8 4 1 5767.95 5714.84 205.51 o -7 4 1 5167.32 5263.04 211.60 o -6 4 1 4671.37 4706.19 200.89 o -5 4 1 25618.52 25942.70 977.37 o -4 4 1 2129.40 2412.91 103.05 o -3 4 1 4.88 18.82 3.19 o -2 4 1 74.28 147.43 5.23 o -1 4 1 12802.20 13273.09 446.98 o 0 4 1 11869.74 11989.03 393.56 o 1 4 1 466.45 456.30 18.10 o 2 4 1 3978.55 3880.48 194.98 o 3 4 1 53170.26 52213.85 2318.15 o 4 4 1 4262.79 4139.83 211.88 o 5 4 1 2427.64 2287.53 104.44 o 6 4 1 563.14 576.50 24.99 o 7 4 1 3008.04 2691.37 126.05 o 8 4 1 3147.80 3305.67 154.50 o 9 4 1 164.95 176.60 11.15 o 10 4 1 95.34 98.61 10.33 o 11 4 1 10502.86 10412.00 641.50 o 12 4 1 1835.47 1839.13 113.69 o 13 4 1 2259.39 2491.77 148.33 o -13 5 1 287.48 263.24 16.96 o -12 5 1 770.80 728.35 43.61 o -11 5 1 3747.22 3852.56 216.98 o -10 5 1 22.08 30.08 8.90 o -9 5 1 6037.54 5995.60 278.73 o -8 5 1 926.95 964.48 48.57 o -7 5 1 186.70 153.43 8.46 o -6 5 1 1235.31 1227.50 47.96 o -5 5 1 488.98 531.65 21.78 o -4 5 1 3203.82 3344.04 144.82 o -3 5 1 618.43 685.36 21.61 o -2 5 1 389.61 388.57 16.15 o -1 5 1 28444.03 28434.72 844.58 o 0 5 1 1532.18 1609.77 55.98 o 1 5 1 904.14 874.87 34.79 o 2 5 1 2418.03 2279.73 96.21 o 3 5 1 2.51 45.30 6.21 o 4 5 1 1154.23 1100.89 51.00 o 5 5 1 3320.90 3269.50 150.82 o 6 5 1 302.68 298.95 12.80 o 7 5 1 18469.26 18503.52 923.83 o 8 5 1 774.39 832.04 33.79 o 9 5 1 5025.62 5095.94 260.73 o 10 5 1 917.14 942.25 51.10 o 11 5 1 609.92 616.74 34.72 o 12 5 1 96.62 97.79 14.94 o 13 5 1 924.79 1025.44 80.70 o -13 6 1 1404.86 1472.71 103.47 o -12 6 1 42.87 25.08 7.88 o -11 6 1 2692.14 2724.02 126.11 o -10 6 1 45.44 54.37 10.13 o -9 6 1 122.05 119.08 10.45 o -8 6 1 1983.14 1989.86 82.23 o -7 6 1 2454.95 2572.98 91.44 o -6 6 1 3731.25 3699.21 147.82 o -5 6 1 8167.72 8372.42 356.70 o -4 6 1 3564.17 3696.57 132.95 o -3 6 1 4086.72 4034.04 140.81 o -2 6 1 99.52 118.71 10.13 o -1 6 1 196.03 253.36 9.45 o 0 6 1 2632.79 2634.57 93.53 o 1 6 1 362.41 365.10 14.81 o 2 6 1 1873.34 1883.83 70.24 o 3 6 1 11211.61 11072.57 464.40 o 4 6 1 10159.23 9947.79 453.08 o 5 6 1 245.76 224.86 13.07 o 6 6 1 118.38 129.72 7.67 o 7 6 1 1302.24 1255.87 68.29 o 8 6 1 1561.55 1544.34 75.29 o 9 6 1 79.61 71.80 9.44 o 10 6 1 334.43 322.42 14.54 o 11 6 1 1570.96 1559.89 81.71 o 12 6 1 3125.49 3407.41 234.57 o -13 7 1 724.96 725.84 39.56 o -12 7 1 7.17 12.45 7.13 o -11 7 1 5.65 16.52 7.21 o -10 7 1 8303.61 8378.79 390.12 o -9 7 1 11.95 20.40 6.67 o -8 7 1 222.29 238.41 14.19 o -7 7 1 23.55 35.84 6.69 o -6 7 1 823.15 853.09 36.98 o -5 7 1 3070.37 3017.51 121.84 o -4 7 1 10.71 22.63 5.09 o -3 7 1 1256.32 1227.27 45.79 o -2 7 1 17662.03 17762.78 680.37 o -1 7 1 531.66 569.20 17.31 o 0 7 1 220.42 248.72 12.97 o 1 7 1 63.02 83.71 6.69 o 2 7 1 417.45 393.67 16.28 o 3 7 1 1105.02 1100.26 43.15 o 4 7 1 62.25 68.48 6.64 o 5 7 1 1801.18 1705.66 78.24 o 6 7 1 3324.13 3254.03 167.87 o 7 7 1 270.99 262.44 19.55 o 8 7 1 2380.12 2320.49 114.16 o 9 7 1 129.72 116.28 10.64 o 10 7 1 8.83 13.98 6.82 o 11 7 1 8.27 17.03 7.64 o 12 7 1 12.42 19.47 15.20 o -12 8 1 296.26 286.78 18.02 o -11 8 1 1861.81 1857.24 79.64 o -10 8 1 111.81 119.48 12.23 o -9 8 1 41.87 46.90 8.92 o -8 8 1 1177.21 1144.72 41.22 o -7 8 1 2984.91 2971.55 116.97 o -6 8 1 1811.67 1718.96 74.83 o -5 8 1 4541.21 4563.97 194.20 o -4 8 1 618.96 598.54 22.17 o -3 8 1 1430.81 1406.69 60.93 o -2 8 1 1715.92 1762.42 60.38 o -1 8 1 54.36 65.76 5.78 o 0 8 1 2909.67 3012.09 98.50 o 1 8 1 5540.24 5838.90 241.02 o 2 8 1 29.56 48.72 6.07 o 3 8 1 5727.14 5490.98 242.10 o 4 8 1 6111.39 6029.13 217.87 o 5 8 1 389.21 396.12 13.71 o 6 8 1 1399.34 1255.71 60.21 o 7 8 1 7.16 15.17 6.34 o 8 8 1 294.03 288.21 13.18 o 9 8 1 1013.54 1044.33 50.65 o 10 8 1 1657.69 1645.33 84.23 o 11 8 1 1152.63 1165.59 46.39 o -12 9 1 130.03 141.34 16.93 o -11 9 1 811.65 869.94 44.63 o -10 9 1 44.60 50.56 9.87 o -9 9 1 2209.35 2238.02 93.59 o -8 9 1 2593.65 2555.55 108.58 o -7 9 1 510.71 520.73 34.56 o -6 9 1 731.32 700.38 35.91 o -5 9 1 28.56 43.43 7.21 o -4 9 1 1358.66 1422.18 49.42 o -3 9 1 66.07 72.03 7.44 o -2 9 1 9.54 20.26 4.70 o -1 9 1 12192.55 12404.23 418.67 o 0 9 1 2367.97 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