#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/64/2216448.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_2216448_Fobs loop_ _publ_author_name 'Chen, Shengchun' 'Chen, Qun' 'Liu, Qi' 'Li, Chao' 'He, Mingyang' _publ_section_title ; N,N'-[(2,3,5,6-Tetrafluoro-1,4-phenylene)dimethylene]bis(pyridine-3-carboxamide) ; _journal_coeditor_code FL2170 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4550 _journal_volume 63 _journal_year 2007 _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 107.542 _cell_angle_gamma 90.000 _cell_length_a 11.5786 _cell_length_b 5.0624 _cell_length_c 16.2586 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.8112 _[local]_cod_data_source_file fl2170Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Xa30821_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.20 _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 0 742.61 788.49 14.42 o 4 0 0 119.25 117.58 2.56 o 6 0 0 1561.68 1694.58 55.54 o 8 0 0 1.11 1.64 0.55 o 10 0 0 221.72 209.48 9.26 o 12 0 0 0.13 1.44 1.72 o 1 1 0 468.64 524.01 7.53 o 2 1 0 3099.94 3287.83 52.09 o 3 1 0 2988.22 2780.31 39.26 o 4 1 0 361.64 357.63 10.46 o 5 1 0 23.63 41.64 1.28 o 6 1 0 623.04 650.67 8.73 o 7 1 0 77.00 79.59 2.09 o 8 1 0 0.93 0.79 0.55 o 9 1 0 40.50 46.59 1.72 o 10 1 0 19.48 26.26 2.72 o 11 1 0 12.62 12.84 1.67 o 12 1 0 28.33 31.98 2.50 o 13 1 0 0.15 0.90 1.15 o 0 2 0 2836.54 2807.63 90.85 o 1 2 0 45.65 29.24 1.44 o 2 2 0 26.29 40.06 1.30 o 3 2 0 179.14 209.70 3.29 o 4 2 0 27.38 29.36 0.91 o 5 2 0 87.91 74.74 1.99 o 6 2 0 111.55 104.89 2.59 o 7 2 0 201.10 197.41 4.18 o 8 2 0 300.88 310.30 6.09 o 9 2 0 340.58 339.73 6.68 o 10 2 0 0.04 0.45 0.73 o 11 2 0 6.48 7.83 1.22 o 12 2 0 1.31 0.56 1.20 o 1 3 0 468.03 487.13 6.91 o 2 3 0 46.40 49.29 2.20 o 3 3 0 338.12 329.44 4.91 o 4 3 0 22.23 22.72 1.18 o 5 3 0 32.53 29.65 1.36 o 6 3 0 28.59 32.23 1.51 o 7 3 0 15.57 16.43 1.20 o 8 3 0 54.14 56.08 2.08 o 9 3 0 36.26 37.93 1.83 o 10 3 0 0.04 0.52 0.82 o 11 3 0 1.47 1.51 0.93 o 0 4 0 7.13 2.69 1.19 o 1 4 0 0.26 -1.05 0.70 o 2 4 0 4.78 4.08 0.70 o 3 4 0 13.06 9.89 1.20 o 4 4 0 3.80 4.15 0.81 o 5 4 0 0.05 -0.21 0.63 o 6 4 0 69.24 67.29 2.32 o 7 4 0 21.61 27.98 1.62 o 8 4 0 0.09 1.19 0.80 o 9 4 0 0.12 0.40 0.85 o 10 4 0 0.67 -1.20 0.82 o 1 5 0 7.98 9.36 1.00 o 2 5 0 0.90 0.24 0.61 o 3 5 0 0.02 0.56 0.79 o 4 5 0 22.67 18.86 1.41 o 5 5 0 2.75 3.55 0.93 o 6 5 0 3.75 3.86 1.20 o 7 5 0 15.54 15.91 1.98 o 8 5 0 3.09 2.82 1.30 o 1 6 0 4.15 3.18 1.58 o 2 6 0 0.13 -0.90 1.37 o 3 6 0 1.56 2.16 1.24 o -13 0 1 73.52 76.78 5.54 o -11 0 1 5.37 4.43 1.83 o -9 0 1 6.61 5.25 1.53 o -7 0 1 779.29 741.70 14.07 o -5 0 1 1710.83 1935.68 35.26 o -3 0 1 1670.96 1717.89 31.14 o -1 0 1 1198.84 966.18 31.72 o 1 0 1 473.56 446.56 14.63 o 3 0 1 414.67 446.25 8.41 o 5 0 1 205.85 193.80 4.04 o 7 0 1 638.79 649.55 12.44 o 9 0 1 178.03 162.33 7.43 o 11 0 1 6.39 6.32 1.92 o 13 0 1 1.27 -0.46 1.83 o -13 1 1 14.46 16.71 2.07 o -12 1 1 36.89 38.16 2.62 o -11 1 1 166.52 167.63 5.77 o -10 1 1 101.14 93.24 2.91 o -9 1 1 78.46 76.52 2.23 o -8 1 1 136.72 134.45 3.06 o -7 1 1 7.04 10.52 1.31 o -6 1 1 268.13 271.74 3.89 o -5 1 1 177.06 217.93 7.39 o -4 1 1 1276.07 1221.22 19.70 o -3 1 1 2649.00 2786.18 99.17 o -2 1 1 1149.00 1103.43 17.70 o -1 1 1 2110.06 2007.19 28.05 o 0 1 1 4307.56 3910.62 88.86 o 1 1 1 3.64 5.83 0.80 o 2 1 1 66.60 55.54 1.34 o 3 1 1 1062.87 1094.41 14.21 o 4 1 1 439.59 415.02 5.64 o 5 1 1 371.68 370.64 5.14 o 6 1 1 239.80 234.77 3.47 o 7 1 1 179.17 187.47 3.83 o 8 1 1 6.20 5.94 1.09 o 9 1 1 648.98 672.29 11.66 o 10 1 1 115.73 110.22 3.83 o 11 1 1 0.16 -0.39 1.02 o 12 1 1 0.71 1.32 1.17 o 13 1 1 0.19 -0.08 1.71 o -13 2 1 8.07 8.37 1.76 o -12 2 1 1.44 1.39 1.28 o -11 2 1 1.41 1.24 0.84 o -10 2 1 115.40 104.71 2.94 o -9 2 1 153.18 156.28 5.94 o -8 2 1 282.00 266.31 5.37 o -7 2 1 60.73 62.33 1.93 o -6 2 1 187.37 175.55 6.33 o -5 2 1 10.88 15.14 2.44 o -4 2 1 8.28 3.77 0.61 o -3 2 1 0.58 1.86 0.63 o -2 2 1 7.16 8.98 0.52 o -1 2 1 335.67 357.65 5.48 o 0 2 1 555.41 442.24 39.77 o 1 2 1 872.49 913.69 12.45 o 2 2 1 622.71 531.59 7.23 o 3 2 1 991.19 1025.48 13.52 o 4 2 1 0.17 0.28 0.28 o 5 2 1 2.11 4.24 0.49 o 6 2 1 12.40 13.90 0.94 o 7 2 1 548.93 556.99 10.83 o 8 2 1 58.48 51.02 1.89 o 9 2 1 44.82 47.59 3.78 o 10 2 1 67.11 67.48 2.29 o 11 2 1 0.01 0.19 0.70 o 12 2 1 5.82 7.13 2.83 o -12 3 1 19.65 20.09 1.58 o -11 3 1 0.51 -0.44 0.77 o -10 3 1 39.83 38.62 1.89 o -9 3 1 58.96 59.81 2.21 o -8 3 1 116.57 105.58 3.12 o -7 3 1 8.33 9.70 0.99 o -6 3 1 4.63 3.58 0.74 o -5 3 1 68.22 66.93 2.04 o -4 3 1 290.27 300.65 5.81 o -3 3 1 471.51 530.33 8.14 o -2 3 1 77.75 73.29 1.59 o -1 3 1 100.63 113.31 2.70 o 0 3 1 218.58 212.51 8.53 o 1 3 1 205.62 188.60 3.10 o 2 3 1 19.36 23.19 0.88 o 3 3 1 422.90 440.21 6.33 o 4 3 1 20.62 24.16 1.20 o 5 3 1 239.15 249.72 5.07 o 6 3 1 33.17 32.63 1.53 o 7 3 1 266.40 275.65 5.69 o 8 3 1 75.46 77.31 2.49 o 9 3 1 65.66 65.31 2.33 o 10 3 1 0.66 1.82 1.00 o 11 3 1 3.48 3.80 1.03 o -10 4 1 4.88 4.97 1.07 o -9 4 1 73.70 77.95 2.77 o -8 4 1 44.19 38.64 1.88 o -7 4 1 60.18 59.82 2.25 o -6 4 1 19.12 20.72 1.38 o -5 4 1 17.11 14.53 1.18 o -4 4 1 6.86 4.74 0.84 o -3 4 1 0.07 -0.27 0.64 o -2 4 1 270.10 278.83 4.49 o -1 4 1 0.58 -0.67 0.45 o 0 4 1 147.93 148.90 4.02 o 1 4 1 756.77 774.50 10.82 o 2 4 1 9.72 6.90 0.70 o 3 4 1 24.09 22.94 1.33 o 4 4 1 0.02 -0.62 0.63 o 5 4 1 29.04 30.32 1.66 o 6 4 1 15.42 17.99 1.31 o 7 4 1 136.03 130.80 4.14 o 8 4 1 3.13 0.64 1.12 o 9 4 1 0.51 0.96 1.12 o 10 4 1 2.95 2.75 3.66 o -8 5 1 0.04 1.49 1.11 o -7 5 1 11.79 10.97 1.26 o -6 5 1 20.05 23.14 1.65 o -5 5 1 1.40 2.38 0.88 o -4 5 1 2.20 1.71 0.84 o -3 5 1 6.41 5.64 1.25 o -2 5 1 163.57 150.65 3.88 o -1 5 1 107.81 108.42 3.11 o 0 5 1 15.69 16.75 1.33 o 1 5 1 4.49 4.16 0.89 o 2 5 1 73.44 71.96 2.53 o 3 5 1 27.21 27.75 1.96 o 4 5 1 60.95 65.65 3.00 o 5 5 1 5.35 3.32 1.54 o 6 5 1 2.26 1.34 1.13 o 7 5 1 0.35 0.49 1.11 o -3 6 1 12.75 15.68 2.76 o -2 6 1 3.62 2.86 1.22 o -1 6 1 0.00 0.99 1.34 o 0 6 1 1.71 2.54 2.14 o 1 6 1 1.72 3.86 1.57 o 2 6 1 4.49 3.37 1.27 o 3 6 1 0.22 0.95 1.17 o -12 0 2 68.02 77.67 5.23 o -10 0 2 17.97 21.07 2.45 o -8 0 2 50.30 54.44 1.76 o -6 0 2 535.21 516.88 9.93 o -4 0 2 205.81 209.57 4.21 o -2 0 2 3497.69 3429.19 62.21 o 0 0 2 2055.42 1997.77 44.35 o 2 0 2 51.71 59.38 2.59 o 4 0 2 3230.61 3402.28 61.50 o 6 0 2 1046.96 1100.42 20.46 o 8 0 2 265.39 260.38 5.59 o 10 0 2 43.67 47.17 3.79 o 12 0 2 40.33 41.49 3.90 o -13 1 2 24.80 20.97 2.68 o -12 1 2 3.90 2.91 1.24 o -11 1 2 81.40 78.39 3.50 o -10 1 2 63.65 67.23 3.26 o -9 1 2 241.32 232.34 4.74 o -8 1 2 0.79 0.05 0.59 o -7 1 2 86.95 102.21 2.85 o -6 1 2 4.36 7.19 0.44 o -5 1 2 140.27 159.81 3.17 o -4 1 2 838.11 897.84 20.65 o -3 1 2 2471.82 2343.25 37.16 o -2 1 2 7294.11 7239.74 164.46 o -1 1 2 349.10 356.88 5.29 o 0 1 2 408.31 355.72 5.25 o 1 1 2 106.18 129.33 2.39 o 2 1 2 225.59 253.08 4.06 o 3 1 2 476.47 498.52 6.68 o 4 1 2 485.39 521.05 7.69 o 5 1 2 59.16 59.42 1.17 o 6 1 2 3.72 4.90 0.97 o 7 1 2 111.12 92.89 3.91 o 8 1 2 15.06 17.07 1.54 o 9 1 2 138.23 137.02 3.23 o 10 1 2 117.21 110.37 2.89 o 11 1 2 6.96 6.48 1.43 o 12 1 2 12.38 11.18 1.81 o -13 2 2 4.46 4.68 3.32 o -12 2 2 2.82 2.13 1.77 o -11 2 2 50.11 45.41 1.94 o -10 2 2 113.49 117.66 3.15 o -9 2 2 4.47 5.94 1.32 o -8 2 2 96.44 95.95 2.61 o -7 2 2 55.63 55.28 1.83 o -6 2 2 323.32 321.40 7.32 o -5 2 2 1278.15 1206.31 19.80 o -4 2 2 463.62 562.54 16.57 o -3 2 2 2250.28 2256.16 29.09 o -2 2 2 355.07 348.93 5.45 o -1 2 2 183.36 169.16 2.63 o 0 2 2 1.11 0.84 0.41 o 1 2 2 195.97 162.57 2.56 o 2 2 2 0.04 0.91 0.30 o 3 2 2 1046.14 1014.54 13.40 o 4 2 2 448.63 482.12 6.68 o 5 2 2 122.34 132.80 2.54 o 6 2 2 4.81 7.41 0.76 o 7 2 2 53.97 50.61 1.79 o 8 2 2 55.78 64.50 2.42 o 9 2 2 84.77 88.83 3.01 o 10 2 2 70.13 71.87 2.37 o 11 2 2 1.10 0.55 0.78 o 12 2 2 0.74 -0.64 1.09 o -12 3 2 17.26 14.65 1.61 o -11 3 2 5.91 5.89 1.24 o -10 3 2 13.79 18.29 1.37 o -9 3 2 0.13 -0.94 0.66 o -8 3 2 59.09 56.42 2.88 o -7 3 2 15.54 20.05 1.27 o -6 3 2 6.97 8.03 1.18 o -5 3 2 133.25 125.29 3.06 o -4 3 2 104.06 99.32 2.58 o -3 3 2 2.03 1.89 0.47 o -2 3 2 19.48 23.95 0.88 o -1 3 2 160.52 173.55 2.90 o 0 3 2 177.57 186.21 3.80 o 1 3 2 0.19 0.21 0.36 o 2 3 2 315.95 319.02 5.25 o 3 3 2 13.60 13.13 0.69 o 4 3 2 73.43 77.24 2.17 o 5 3 2 28.50 29.57 1.37 o 6 3 2 161.53 181.49 4.10 o 7 3 2 161.10 160.79 3.83 o 8 3 2 3.02 2.53 0.82 o 9 3 2 1.66 1.46 0.83 o 10 3 2 33.24 32.18 2.54 o 11 3 2 6.72 7.85 1.57 o -10 4 2 1.24 0.91 0.97 o -9 4 2 2.18 4.10 1.11 o -8 4 2 32.63 35.33 2.31 o -7 4 2 69.73 60.11 3.72 o -6 4 2 28.87 27.36 1.79 o -5 4 2 26.27 23.27 1.40 o -4 4 2 30.59 33.51 1.59 o -3 4 2 164.82 169.46 4.58 o -2 4 2 47.70 45.21 1.40 o -1 4 2 14.33 14.76 0.98 o 0 4 2 20.46 19.40 1.41 o 1 4 2 236.22 219.97 3.76 o 2 4 2 210.64 214.82 3.87 o 3 4 2 28.78 29.56 1.47 o 4 4 2 1.37 3.58 0.95 o 5 4 2 8.44 9.62 1.05 o 6 4 2 0.60 -0.67 0.77 o 7 4 2 75.16 68.04 2.99 o 8 4 2 60.12 61.51 2.92 o 9 4 2 8.24 7.80 1.89 o -8 5 2 0.00 0.28 0.85 o -7 5 2 27.22 26.56 1.74 o -6 5 2 51.14 52.28 2.54 o -5 5 2 57.63 52.13 2.19 o -4 5 2 6.02 9.19 1.17 o -3 5 2 52.19 48.35 2.45 o -2 5 2 2.54 3.32 1.33 o -1 5 2 170.07 175.19 3.76 o 1 5 2 78.06 77.38 2.63 o 2 5 2 10.43 10.76 1.45 o 3 5 2 20.30 19.98 1.78 o 4 5 2 2.18 3.05 1.17 o 5 5 2 5.49 3.17 1.18 o 6 5 2 31.87 32.66 2.32 o 7 5 2 1.24 0.58 1.13 o -3 6 2 29.69 35.53 3.34 o -2 6 2 30.10 26.83 2.09 o -1 6 2 44.75 45.17 4.57 o 0 6 2 12.11 17.68 3.34 o 1 6 2 4.63 2.02 1.87 o 2 6 2 1.66 1.68 1.17 o 3 6 2 0.84 -0.58 1.05 o -13 0 3 166.91 184.59 9.26 o -11 0 3 7.11 4.57 1.69 o -9 0 3 53.19 58.96 3.82 o -7 0 3 25.50 22.50 1.10 o -5 0 3 0.43 -0.16 0.41 o -3 0 3 4152.93 4548.83 99.85 o -1 0 3 3512.39 3937.86 123.36 o 1 0 3 4344.01 4577.41 315.06 o 3 0 3 4727.80 4983.50 160.05 o 5 0 3 240.69 274.52 5.59 o 7 0 3 94.82 109.31 2.78 o 9 0 3 84.38 77.59 4.66 o 11 0 3 4.83 1.55 1.75 o -13 1 3 2.54 0.21 1.13 o -12 1 3 27.05 28.80 3.71 o -11 1 3 136.83 120.37 4.59 o -10 1 3 3.31 0.40 0.65 o -9 1 3 622.03 603.06 10.56 o -8 1 3 159.65 148.10 3.27 o -7 1 3 353.06 355.42 8.46 o -6 1 3 93.81 93.91 1.85 o -5 1 3 627.34 696.96 10.22 o -4 1 3 168.35 164.48 2.73 o -3 1 3 1455.93 1557.81 21.89 o -2 1 3 289.34 258.65 4.38 o -1 1 3 1690.50 1774.86 22.79 o 0 1 3 8615.52 7900.80 148.73 o 1 1 3 3066.96 2955.39 41.47 o 2 1 3 162.54 126.82 1.95 o 3 1 3 418.12 419.23 5.70 o 4 1 3 33.92 28.97 0.78 o 5 1 3 50.52 52.56 1.34 o 6 1 3 310.46 320.23 4.63 o 7 1 3 31.76 36.56 1.15 o 8 1 3 19.81 7.35 2.26 o 9 1 3 31.64 30.00 2.49 o 10 1 3 19.25 20.87 1.28 o 11 1 3 6.23 5.16 1.41 o 12 1 3 0.75 1.64 1.32 o -13 2 3 2.63 1.59 1.37 o -12 2 3 12.61 14.05 1.52 o -11 2 3 0.16 -0.07 0.74 o -10 2 3 32.22 34.03 1.67 o -9 2 3 477.75 462.29 8.59 o -8 2 3 44.18 43.94 1.83 o -7 2 3 94.23 100.60 2.60 o -6 2 3 666.40 658.07 11.35 o -5 2 3 30.40 30.40 3.16 o -4 2 3 1402.11 1326.15 21.30 o -3 2 3 1031.89 1019.32 14.60 o -2 2 3 133.52 154.73 2.73 o -1 2 3 354.66 344.30 4.86 o 0 2 3 207.30 209.47 3.46 o 1 2 3 521.60 505.18 8.52 o 2 2 3 87.23 69.63 1.36 o 3 2 3 61.30 77.23 1.59 o 4 2 3 239.69 256.94 4.17 o 5 2 3 0.56 0.99 0.38 o 6 2 3 42.50 42.25 1.54 o 7 2 3 215.89 212.92 5.15 o 8 2 3 25.09 23.94 1.33 o 9 2 3 0.13 0.36 0.68 o 10 2 3 0.47 0.98 0.75 o 11 2 3 14.67 19.33 1.41 o 12 2 3 10.70 11.67 1.92 o -12 3 3 0.23 0.82 0.91 o -11 3 3 1.55 1.17 0.88 o -10 3 3 5.13 7.12 1.12 o -9 3 3 2.95 2.94 1.35 o -8 3 3 20.28 21.88 1.92 o -7 3 3 19.01 16.36 1.20 o -6 3 3 92.37 86.50 2.47 o -5 3 3 1.93 1.99 0.71 o -4 3 3 1.84 0.79 0.46 o -3 3 3 64.80 66.68 1.65 o -2 3 3 69.89 83.31 1.71 o -1 3 3 26.44 24.39 1.53 o 0 3 3 299.67 274.33 4.62 o 1 3 3 39.70 37.43 1.09 o 2 3 3 5.57 7.23 0.56 o 3 3 3 63.70 70.47 1.57 o 4 3 3 9.07 10.48 0.88 o 5 3 3 218.06 213.12 4.50 o 6 3 3 58.01 60.91 2.36 o 7 3 3 44.71 51.62 1.93 o 8 3 3 37.52 38.33 2.14 o 9 3 3 1.43 1.08 1.15 o 10 3 3 1.02 0.28 1.00 o 11 3 3 11.51 15.05 1.72 o -10 4 3 1.20 0.90 0.89 o -9 4 3 3.69 3.10 0.97 o -8 4 3 4.55 6.06 1.07 o -7 4 3 15.12 14.89 1.29 o -6 4 3 0.15 1.17 0.74 o -5 4 3 13.33 10.72 1.13 o -4 4 3 37.22 39.58 3.17 o -3 4 3 49.28 44.21 2.82 o -2 4 3 0.36 0.18 0.50 o -1 4 3 16.40 18.61 1.49 o 0 4 3 83.80 82.48 2.12 o 1 4 3 75.95 74.41 1.84 o 2 4 3 12.82 14.93 1.11 o 3 4 3 113.91 128.61 3.95 o 4 4 3 236.77 245.50 7.30 o 5 4 3 45.36 49.63 2.44 o 6 4 3 3.99 2.35 1.32 o 7 4 3 0.13 0.80 1.35 o 8 4 3 7.40 8.55 1.45 o 9 4 3 4.25 6.05 1.76 o -8 5 3 0.11 0.13 0.89 o -7 5 3 1.43 1.00 0.85 o -6 5 3 28.69 29.35 1.77 o -5 5 3 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