#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/39/2103938.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_2103938_Fobs loop_ _publ_author_name 'Salmer\'on-Valverde, Amparo' 'Bern\`es, Sylvain' 'Robles-Mart\'inez, Juan Gerardo' _publ_section_title ; Structure and degree of charge transfer of two polymorphs of a 1:1 molecular complex: [2,2'-bis-1,3-dithiole][9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid methyl ester] (TTF-MeDC2TNF) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 505 _journal_page_last 511 _journal_volume 59 _journal_year 2003 _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 104.350 _cell_angle_gamma 90.000 _cell_length_a 15.2489 _cell_length_b 12.6920 _cell_length_c 13.7950 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file sn5000cdc2tnfbsup3.hkl _[local]_cod_data_source_block cdc2tnfb #BEGIN Tags that were not found in dictionaries: _shelx_title ' CDC2TNFB in C2/c LAST, corr con E, Mu*R=0.25, f. desordenada' _shelx_refln_list_code 4 _shelx_F_calc_maximum 716.32 _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 5823.88 6497.63 90.97 o 4 0 0 35110.32 33275.68 252.56 o 6 0 0 22007.82 24146.29 344.08 o 8 0 0 0.27 24.62 20.87 o 10 0 0 12056.36 11832.34 232.77 o 12 0 0 974.77 889.35 43.88 o 14 0 0 180.82 199.06 49.23 o 16 0 0 1117.20 1189.55 79.20 o 1 1 0 23732.58 22849.19 166.44 o 3 1 0 2499.77 2575.50 82.64 o 5 1 0 6172.03 6280.33 90.14 o 7 1 0 187.37 137.68 16.60 o 9 1 0 19.94 0.72 16.97 o 11 1 0 2643.72 2442.37 78.86 o 13 1 0 566.08 577.10 27.97 o 15 1 0 142.77 156.86 31.78 o 17 1 0 1307.77 1237.70 63.99 o 0 2 0 7025.80 6973.01 137.52 o 2 2 0 3300.59 3084.70 78.48 o 4 2 0 2156.84 2089.66 73.85 o 6 2 0 11880.49 12255.62 254.71 o 8 2 0 269.45 337.65 28.90 o 10 2 0 2636.50 2723.17 131.64 o 12 2 0 3625.85 3593.80 127.36 o 14 2 0 1309.04 1331.35 74.92 o 16 2 0 96.55 31.04 44.95 o 1 3 0 389.17 360.79 16.05 o 3 3 0 7832.01 7266.53 132.41 o 5 3 0 9429.85 9644.02 175.52 o 7 3 0 4665.90 4829.36 165.88 o 9 3 0 904.45 911.29 39.60 o 11 3 0 1.77 43.34 30.50 o 13 3 0 396.96 448.42 38.53 o 15 3 0 773.68 712.77 64.75 o 17 3 0 12.41 128.43 47.62 o 0 4 0 39.94 58.86 14.45 o 2 4 0 5870.87 6118.42 122.20 o 4 4 0 14848.97 16039.27 496.31 o 6 4 0 8200.62 8402.83 215.11 o 8 4 0 1238.32 1353.29 56.72 o 10 4 0 1710.13 1727.87 61.00 o 12 4 0 617.58 705.81 41.74 o 14 4 0 1802.36 1872.35 87.22 o 16 4 0 43.70 84.01 62.61 o 1 5 0 26134.17 27383.31 259.63 o 3 5 0 1772.91 1581.58 95.25 o 5 5 0 17.43 52.24 13.23 o 7 5 0 3768.49 3953.39 147.69 o 9 5 0 2497.34 2475.42 115.05 o 11 5 0 1525.52 1360.78 51.37 o 13 5 0 4.42 9.10 44.41 o 15 5 0 15.25 -2.14 63.14 o 0 6 0 20181.38 19923.74 320.53 o 2 6 0 18752.79 18880.75 219.64 o 4 6 0 2.73 15.88 12.26 o 6 6 0 716.56 712.77 35.32 o 8 6 0 54.44 36.92 23.54 o 10 6 0 4092.65 3887.57 126.82 o 12 6 0 394.58 481.60 65.28 o 14 6 0 102.21 44.95 63.14 o 16 6 0 933.53 827.28 75.45 o 1 7 0 53.01 33.92 13.02 o 3 7 0 955.01 1086.92 34.51 o 5 7 0 2180.43 2372.35 154.38 o 7 7 0 2610.02 2618.29 118.26 o 9 7 0 395.92 404.01 36.92 o 11 7 0 358.02 417.92 34.78 o 13 7 0 51.89 31.57 40.67 o 15 7 0 70.64 135.92 54.58 o 0 8 0 275.07 241.87 25.69 o 2 8 0 752.13 803.41 25.32 o 4 8 0 109.40 105.68 16.08 o 6 8 0 544.78 519.59 34.25 o 8 8 0 1032.77 943.93 43.88 o 10 8 0 34.78 40.67 38.53 o 12 8 0 23.27 -31.57 55.12 o 14 8 0 26.85 0.54 59.93 o 1 9 0 1852.92 1851.00 54.85 o 3 9 0 4545.49 4401.54 124.68 o 5 9 0 32.27 23.33 15.32 o 7 9 0 608.39 523.34 35.32 o 9 9 0 3173.89 3009.99 93.64 o 11 9 0 35.39 54.58 59.40 o 13 9 0 206.47 229.56 67.42 o 0 10 0 710.30 671.56 36.92 o 2 10 0 3298.39 3021.45 80.32 o 4 10 0 168.32 164.09 19.84 o 6 10 0 966.66 958.38 43.34 o 8 10 0 16.20 -0.54 51.37 o 10 10 0 19.39 21.40 46.55 o 12 10 0 449.65 522.27 61.54 o 1 11 0 435.96 491.47 24.40 o 3 11 0 2068.51 2149.46 73.85 o 5 11 0 7.87 -2.68 21.40 o 7 11 0 444.35 477.32 51.91 o 9 11 0 17.52 19.26 42.27 o 11 11 0 36.11 0.00 43.34 o 0 12 0 1985.14 2055.36 80.80 o 2 12 0 593.43 648.19 42.28 o 4 12 0 22.63 54.83 27.17 o 6 12 0 163.26 150.37 40.67 o 8 12 0 8.14 66.35 45.48 o 10 12 0 160.33 193.17 52.44 o 1 13 0 109.82 64.39 31.07 o 3 13 0 733.56 750.81 82.14 o 5 13 0 39.75 99.11 33.93 o 7 13 0 64.82 169.09 46.02 o 0 14 0 943.28 1095.90 79.73 o 2 14 0 88.09 72.79 37.76 o 4 14 0 2.20 -10.11 35.76 o 6 14 0 68.09 81.34 55.12 o 1 15 0 1552.19 1487.10 64.37 o -17 1 1 133.68 146.91 39.65 o -15 1 1 192.09 138.64 43.08 o -13 1 1 1585.24 1602.15 40.23 o -11 1 1 1143.32 1079.41 50.57 o -9 1 1 1340.82 1360.68 37.46 o -7 1 1 22684.82 22974.02 299.13 o -5 1 1 6862.05 6426.70 91.30 o -3 1 1 8901.58 8566.29 86.61 o -1 1 1 17500.94 16634.50 114.54 o 1 1 1 6052.92 5736.11 58.11 o 3 1 1 1833.85 1852.65 62.10 o 5 1 1 8986.64 8986.71 107.08 o 7 1 1 1523.54 1402.33 33.81 o 9 1 1 1360.43 1396.31 34.23 o 11 1 1 118.14 125.08 22.31 o 13 1 1 97.11 103.39 23.54 o 15 1 1 13.95 -34.17 34.17 o 17 1 1 26.19 -3.86 28.90 o -16 2 1 76.23 50.84 45.48 o -14 2 1 16.24 35.32 38.53 o -12 2 1 3665.63 3788.58 128.96 o -10 2 1 805.90 812.83 40.67 o -8 2 1 8723.93 9313.58 224.21 o -6 2 1 1589.65 2062.31 77.59 o -4 2 1 2956.77 2917.32 110.23 o -2 2 1 40667.64 39415.85 543.41 o 0 2 1 531.90 570.83 19.53 o 2 2 1 206.08 295.63 12.11 o 4 2 1 4074.73 3959.23 103.05 o 6 2 1 181.96 134.31 23.01 o 8 2 1 923.24 907.01 39.06 o 10 2 1 981.49 911.83 44.41 o 12 2 1 748.61 909.15 46.02 o 14 2 1 202.69 201.74 47.09 o 16 2 1 7.50 -37.46 52.98 o -17 3 1 38.80 98.46 44.41 o -15 3 1 3.19 40.67 42.27 o -13 3 1 643.39 572.57 40.67 o -11 3 1 1920.57 1913.55 67.42 o -9 3 1 27.83 32.11 23.01 o -7 3 1 822.72 953.03 37.99 o -5 3 1 12225.81 12394.68 177.54 o -3 3 1 376.87 420.00 15.32 o -1 3 1 16432.22 16396.04 393.84 o 1 3 1 68.28 96.93 25.42 o 3 3 1 2497.02 2846.75 138.33 o 5 3 1 4034.67 4164.67 113.51 o 7 3 1 95.72 202.81 23.54 o 9 3 1 3977.71 4103.76 150.90 o 11 3 1 320.44 360.66 37.99 o 13 3 1 441.57 446.82 35.85 o 15 3 1 380.94 261.13 53.51 o -16 4 1 80.12 75.99 46.55 o -14 4 1 69.21 110.77 60.47 o -12 4 1 140.67 118.79 28.36 o -10 4 1 4692.59 4126.23 146.62 o -8 4 1 1083.02 995.84 42.27 o -6 4 1 8831.07 9503.55 225.28 o -4 4 1 1923.20 1795.19 47.85 o -2 4 1 14692.37 14437.89 183.51 o 0 4 1 215.29 365.55 14.19 o 2 4 1 7586.14 7783.44 139.40 o 4 4 1 1688.96 1611.14 87.22 o 6 4 1 939.56 841.73 35.32 o 8 4 1 9722.24 9004.83 209.23 o 10 4 1 82.01 80.27 27.83 o 12 4 1 2955.35 2761.70 103.28 o 14 4 1 569.07 602.00 64.75 o 16 4 1 152.86 51.91 48.16 o -15 5 1 457.80 324.28 60.47 o -13 5 1 62.11 82.94 44.41 o -11 5 1 977.45 997.44 45.48 o -9 5 1 3673.91 3434.87 140.20 o -7 5 1 2697.87 2778.82 130.57 o -5 5 1 1.53 61.94 13.56 o -3 5 1 150.29 166.85 14.48 o -1 5 1 325.32 367.36 31.30 o 1 5 1 5416.60 5220.89 121.95 o 3 5 1 3854.28 4107.67 114.08 o 5 5 1 62.28 135.40 15.67 o 7 5 1 3928.22 3789.11 143.94 o 9 5 1 884.54 851.36 43.88 o 11 5 1 1237.71 1215.77 50.30 o 13 5 1 35.98 46.55 42.81 o 15 5 1 101.62 159.46 55.65 o -16 6 1 346.53 313.04 55.65 o -14 6 1 140.01 150.37 56.19 o -12 6 1 41.84 88.83 28.90 o -10 6 1 28.84 3.21 31.04 o -8 6 1 502.46 494.44 35.32 o -6 6 1 2948.42 2925.44 128.96 o -4 6 1 1425.82 1605.65 41.81 o -2 6 1 9052.01 9401.02 156.27 o 0 6 1 847.39 1066.65 29.56 o 2 6 1 66.87 69.90 13.62 o 4 6 1 3992.34 3616.96 102.15 o 6 6 1 677.96 727.75 36.92 o 8 6 1 905.93 898.45 43.34 o 10 6 1 800.88 791.43 42.81 o 12 6 1 109.48 164.81 57.26 o 14 6 1 47.17 -24.08 42.81 o -15 7 1 25.38 31.04 49.23 o -13 7 1 1165.43 1231.82 77.59 o -11 7 1 279.17 236.52 32.11 o -9 7 1 1059.91 955.17 43.34 o -7 7 1 2123.46 1944.59 65.28 o -5 7 1 6112.01 5890.52 124.38 o -3 7 1 14.81 21.78 13.43 o -1 7 1 23.80 18.71 17.66 o 1 7 1 60.84 41.80 12.80 o 3 7 1 1778.80 1822.09 45.88 o 5 7 1 8712.31 9071.86 149.82 o 7 7 1 2641.47 2469.00 80.80 o 9 7 1 65.94 120.93 29.43 o 11 7 1 877.56 856.18 63.68 o 13 7 1 605.04 629.82 69.03 o 15 7 1 422.33 441.47 70.10 o -14 8 1 12.59 41.20 48.69 o -12 8 1 497.85 539.93 66.89 o -10 8 1 4986.05 4797.26 118.79 o -8 8 1 62.85 39.60 24.62 o -6 8 1 1416.54 1606.93 57.26 o -4 8 1 5028.51 4789.79 107.84 o -2 8 1 2013.88 2108.82 51.35 o 0 8 1 530.33 565.19 44.68 o 2 8 1 334.01 291.12 18.91 o 4 8 1 5055.63 4714.67 108.59 o 6 8 1 5084.56 4835.25 143.41 o 8 8 1 220.08 176.59 29.43 o 10 8 1 206.59 240.80 46.02 o 12 8 1 1791.99 1891.08 84.55 o 14 8 1 97.62 44.95 60.47 o -13 9 1 976.16 1220.05 88.29 o -11 9 1 111.12 96.32 44.41 o -9 9 1 221.31 325.88 31.04 o -7 9 1 3074.52 3242.76 113.98 o -5 9 1 4032.60 3929.01 90.57 o -3 9 1 1051.22 1050.93 29.89 o -1 9 1 1227.62 1203.78 44.68 o 1 9 1 201.10 238.33 18.92 o 3 9 1 215.91 207.63 28.36 o 5 9 1 716.47 705.78 27.81 o 7 9 1 263.73 277.19 31.04 o 9 9 1 665.06 670.49 59.40 o 11 9 1 560.67 552.23 63.68 o 13 9 1 3.33 -40.13 40.13 o -12 10 1 236.49 189.96 69.56 o -10 10 1 1431.15 1400.92 78.13 o -8 10 1 2133.89 2226.59 83.48 o -6 10 1 135.87 224.75 27.83 o -4 10 1 387.79 345.61 23.08 o -2 10 1 2210.37 2121.40 135.92 o 0 10 1 416.82 426.64 24.62 o 2 10 1 9630.71 9534.91 129.03 o 4 10 1 24.69 0.54 13.94 o 6 10 1 235.65 191.57 28.36 o 8 10 1 2509.91 2555.15 88.83 o 10 10 1 7.14 -1.61 41.20 o 12 10 1 249.99 323.21 63.68 o -11 11 1 1.31 21.94 56.72 o -9 11 1 1017.11 1128.01 71.17 o -7 11 1 21.76 73.31 50.84 o -5 11 1 370.70 376.42 21.38 o -3 11 1 32.54 71.17 23.81 o -1 11 1 222.94 196.67 27.02 o 1 11 1 3326.98 3282.10 74.92 o 3 11 1 150.40 161.08 18.92 o 5 11 1 426.02 500.73 38.72 o 7 11 1 1143.58 1175.10 73.31 o 9 11 1 926.86 1056.31 71.17 o 11 11 1 6.51 50.30 49.23 o -10 12 1 0.07 28.90 53.51 o -8 12 1 100.03 54.05 51.37 o -6 12 1 591.25 834.24 69.56 o -4 12 1 160.52 186.73 29.95 o -2 12 1 15.88 83.41 29.02 o 0 12 1 28.61 50.94 40.67 o 2 12 1 566.32 424.51 39.58 o 4 12 1 453.07 491.07 83.48 o 6 12 1 725.14 810.16 64.21 o 8 12 1 67.65 17.66 62.07 o 10 12 1 70.13 -24.08 56.19 o -9 13 1 4.55 1.07 45.48 o -7 13 1 221.64 210.30 51.91 o -5 13 1 787.08 756.93 51.04 o -3 13 1 48.65 26.40 27.41 o -1 13 1 43.51 26.76 28.38 o 1 13 1 286.58 321.90 33.83 o 3 13 1 40.16 16.13 31.78 o 5 13 1 2208.60 2536.41 158.12 o 7 13 1 647.63 575.24 65.82 o -6 14 1 1067.41 1181.52 79.20 o -4 14 1 28.38 -13.22 28.14 o -2 14 1 128.39 179.95 60.47 o 0 14 1 27.69 -7.68 30.59 o 2 14 1 38.72 77.86 38.70 o 4 14 1 1114.21 1263.75 59.97 o 6 14 1 600.86 642.67 65.82 o -1 15 1 255.15 239.51 40.24 o 1 15 1 65.21 119.87 75.72 o -16 0 2 414.97 379.39 54.05 o -14 0 2 1641.85 1622.45 80.80 o -12 0 2 2902.44 2967.72 125.75 o -10 0 2 5254.64 5502.00 170.16 o -8 0 2 9607.99 10181.00 238.12 o -6 0 2 11209.41 11880.50 250.43 o -4 0 2 171.73 258.67 12.67 o -2 0 2 1174.58 1248.30 35.58 o 0 0 2 489.81 498.86 37.46 o 2 0 2 8663.10 8661.34 243.21 o 4 0 2 2326.57 2867.29 89.35 o 6 0 2 18062.01 20154.37 318.39 o 8 0 2 7208.54 7589.46 197.46 o 10 0 2 5680.54 5693.57 163.21 o 12 0 2 1262.40 1251.09 48.69 o 14 0 2 130.79 202.81 49.77 o 16 0 2 1709.44 1808.14 105.95 o -17 1 2 530.86 469.88 49.55 o -15 1 2 73.32 105.06 34.61 o -13 1 2 4517.76 4477.07 91.00 o -11 1 2 4421.14 4155.36 100.46 o -9 1 2 2103.20 1914.75 61.54 o -7 1 2 555.62 507.85 21.75 o -5 1 2 3912.60 4421.83 79.58 o -3 1 2 548.91 560.51 27.73 o 1 1 2 2326.26 2638.41 50.82 o 5 1 2 2931.88 3109.93 61.12 o 7 1 2 3214.84 3435.74 103.30 o 9 1 2 2599.22 2616.33 136.72 o 11 1 2 4988.22 4872.38 119.86 o 13 1 2 8.12 -2.68 37.46 o 15 1 2 1014.64 1170.66 51.39 o -16 2 2 280.12 265.95 65.28 o -14 2 2 18.82 23.01 28.36 o -12 2 2 743.85 651.23 44.95 o -10 2 2 107.93 68.49 25.15 o -8 2 2 538.62 496.58 32.64 o -6 2 2 523.13 462.33 29.97 o -4 2 2 28293.05 26996.26 448.15 o -2 2 2 3394.32 3620.01 88.14 o 0 2 2 19548.59 18405.68 174.43 o 2 2 2 18217.06 18048.94 299.66 o 4 2 2 1093.82 1215.62 33.07 o 6 2 2 1071.38 1003.33 38.53 o 8 2 2 674.30 687.08 35.85 o 10 2 2 1805.01 1733.22 59.93 o 12 2 2 124.69 183.01 29.97 o 14 2 2 347.64 344.08 54.58 o 16 2 2 480.85 481.06 78.13 o -17 3 2 75.17 118.26 44.95 o -15 3 2 2292.63 2395.15 100.07 o -13 3 2 450.18 510.49 39.60 o -11 3 2 257.08 267.02 32.11 o -9 3 2 3110.43 2881.57 131.10 o -7 3 2 87.42 152.51 23.54 o -5 3 2 1085.94 1070.79 51.37 o -3 3 2 294.41 363.79 23.01 o -1 3 2 230.45 221.76 66.89 o 1 3 2 12850.57 12275.87 167.76 o 3 3 2 12709.16 12796.35 178.22 o 5 3 2 3837.21 4203.80 426.21 o 7 3 2 1670.21 1573.76 64.75 o 9 3 2 155.97 126.29 25.15 o 11 3 2 847.56 959.99 43.34 o 13 3 2 2766.42 3012.67 96.32 o 15 3 2 636.33 669.42 74.38 o -16 4 2 11.65 19.80 49.23 o -14 4 2 2172.51 2028.60 94.71 o -12 4 2 646.01 575.78 42.81 o -10 4 2 833.63 760.93 44.41 o -8 4 2 47.94 7.49 22.47 o -6 4 2 1798.39 1566.80 62.07 o -4 4 2 2571.73 2364.29 58.06 o -2 4 2 89.88 129.52 12.29 o 0 4 2 2310.32 2167.07 59.40 o 2 4 2 1148.11 1276.20 98.46 o 4 4 2 2.61 22.47 12.49 o 6 4 2 1504.20 1393.96 58.33 o 8 4 2 1412.34 1417.51 56.72 o 10 4 2 2147.38 2341.10 102.74 o 12 4 2 3446.10 3618.41 107.02 o 14 4 2 61.71 51.91 59.40 o 16 4 2 355.80 326.42 59.40 o -15 5 2 34.87 35.85 49.23 o -13 5 2 394.65 416.32 54.58 o -11 5 2 1488.87 1367.74 51.37 o -9 5 2 1596.49 1597.30 58.33 o -7 5 2 112.21 84.55 21.94 o -5 5 2 840.48 893.37 25.49 o -3 5 2 4245.90 4612.41 294.85 o -1 5 2 117.63 159.28 25.69 o 1 5 2 101.06 145.26 14.53 o 3 5 2 779.00 928.95 39.33 o 5 5 2 0.58 5.16 33.98 o 7 5 2 1014.11 1091.62 47.09 o 9 5 2 1097.33 966.41 43.34 o 11 5 2 127.38 112.91 32.11 o 13 5 2 74.82 59.40 43.34 o 15 5 2 222.65 210.83 67.96 o -16 6 2 220.15 199.60 51.37 o -14 6 2 52.82 79.20 54.58 o -12 6 2 4246.45 4096.26 115.05 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