#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223125.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_2223125_Fobs loop_ _publ_author_name 'Dong, Nai-Wei' 'Jia, Dong-Xue' 'Gan, Chun-Li' 'Zhou, Dong-Mei' 'Liu, Feng-Zhi' _publ_section_title ; N,N'-Bis(2-thienylmethylene)benzene-1,4-diamine ; _journal_coeditor_code IM2135 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2190 _journal_volume 65 _journal_year 2009 _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 95.860 _cell_angle_gamma 90.000 _cell_length_a 6.1882 _cell_length_b 7.2371 _cell_length_c 16.3749 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file im2135Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.58 _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 0 703.73 857.39 22.65 o 4 0 0 597.23 598.16 9.82 o 6 0 0 101.62 95.15 5.53 o 1 1 0 5719.55 6523.66 57.84 o 2 1 0 12.27 20.32 0.91 o 3 1 0 941.43 1054.98 9.44 o 4 1 0 217.41 250.44 3.69 o 5 1 0 8.05 11.96 1.24 o 6 1 0 16.82 10.91 1.72 o 7 1 0 19.44 12.34 2.03 o 0 2 0 326.74 421.66 6.32 o 1 2 0 14.26 15.52 0.60 o 2 2 0 1.76 1.15 0.59 o 3 2 0 107.34 90.92 1.99 o 4 2 0 11.60 10.42 0.89 o 5 2 0 59.24 62.32 2.43 o 6 2 0 72.11 71.13 4.78 o 7 2 0 0.03 -0.19 1.29 o 1 3 0 169.16 166.36 2.24 o 2 3 0 479.86 397.06 4.97 o 3 3 0 119.00 159.79 2.93 o 4 3 0 2.43 2.78 0.72 o 5 3 0 260.68 249.19 5.20 o 6 3 0 12.33 13.89 2.11 o 0 4 0 86.19 92.93 5.21 o 1 4 0 208.90 175.85 2.56 o 2 4 0 24.49 20.20 1.09 o 3 4 0 20.02 13.39 2.28 o 4 4 0 500.28 486.19 6.73 o 5 4 0 21.92 24.85 1.83 o 6 4 0 3.38 4.73 1.23 o 1 5 0 17.13 18.14 0.94 o 2 5 0 62.93 63.90 1.95 o 3 5 0 340.94 341.83 5.30 o 4 5 0 19.35 20.27 2.14 o 5 5 0 0.52 0.03 1.04 o 0 6 0 15.51 20.03 1.44 o 1 6 0 302.47 273.33 3.98 o 2 6 0 34.87 37.56 1.72 o 3 6 0 1.31 0.18 0.82 o 4 6 0 0.10 0.06 0.72 o 5 6 0 12.11 10.55 1.61 o 1 7 0 55.56 54.27 2.10 o 2 7 0 46.87 49.36 2.59 o 3 7 0 0.03 0.22 0.81 o 4 7 0 4.79 5.43 1.66 o 0 8 0 16.06 17.20 2.87 o 1 8 0 13.88 19.57 2.23 o 2 8 0 4.98 6.01 1.69 o -7 0 1 5.88 2.57 1.91 o -5 0 1 560.76 612.95 10.63 o -3 0 1 23.45 18.05 1.14 o -1 0 1 1353.02 1463.30 25.76 o 3 0 1 739.41 767.02 9.09 o 5 0 1 245.12 216.71 7.84 o 7 0 1 49.47 48.56 4.64 o -7 1 1 0.15 0.03 1.13 o -6 1 1 104.05 105.58 3.29 o -5 1 1 29.29 41.73 1.92 o -4 1 1 15.92 13.61 0.86 o -3 1 1 491.08 574.10 6.33 o -2 1 1 927.71 950.44 10.74 o -1 1 1 188.14 231.71 3.12 o 0 1 1 257.78 261.29 3.67 o 1 1 1 4683.52 5716.43 50.52 o 2 1 1 1098.75 1061.21 10.30 o 3 1 1 528.92 614.69 5.99 o 4 1 1 0.60 0.42 0.39 o 5 1 1 31.81 41.17 1.96 o 6 1 1 1.63 3.66 1.27 o 7 1 1 0.41 0.32 1.41 o -7 2 1 0.18 2.06 1.39 o -6 2 1 62.29 63.06 2.63 o -5 2 1 25.10 37.89 1.94 o -4 2 1 328.57 301.99 5.19 o -3 2 1 23.39 23.16 1.03 o -2 2 1 222.29 319.52 3.98 o 0 2 1 1618.00 1782.65 16.40 o 1 2 1 1198.64 1087.55 10.45 o 2 2 1 233.55 279.87 3.66 o 4 2 1 21.60 25.76 1.27 o 5 2 1 15.77 13.95 1.15 o 6 2 1 28.43 33.04 2.09 o 7 2 1 4.59 4.41 1.64 o -6 3 1 124.60 112.53 3.64 o -5 3 1 3.46 2.54 0.87 o -4 3 1 1.84 0.57 0.79 o -3 3 1 563.93 480.87 6.03 o -2 3 1 1124.25 1408.24 11.15 o -1 3 1 290.54 258.50 3.02 o 0 3 1 50.08 69.64 1.52 o 2 3 1 159.65 228.17 3.43 o 3 3 1 257.60 258.92 4.00 o 4 3 1 1.31 2.16 0.64 o 5 3 1 0.81 1.78 0.75 o 6 3 1 0.15 1.77 1.00 o -6 4 1 8.56 5.20 1.76 o -5 4 1 89.51 94.68 3.19 o -4 4 1 27.87 19.76 1.55 o -3 4 1 346.82 375.09 4.73 o -2 4 1 32.15 23.15 0.95 o -1 4 1 744.08 817.71 7.81 o 0 4 1 429.65 379.36 11.61 o 1 4 1 348.68 301.95 3.61 o 3 4 1 26.17 24.58 1.31 o 4 4 1 128.26 158.63 3.41 o 5 4 1 11.48 11.45 1.27 o 6 4 1 41.96 55.17 2.81 o -5 5 1 1.33 1.25 0.80 o -4 5 1 10.12 8.79 1.23 o -3 5 1 18.39 17.38 1.24 o -2 5 1 244.22 202.38 4.26 o -1 5 1 44.61 38.13 1.43 o 1 5 1 0.53 1.24 0.51 o 2 5 1 111.08 100.27 2.46 o 3 5 1 8.65 12.52 1.18 o 4 5 1 156.10 144.07 3.02 o 5 5 1 1.69 0.14 0.80 o -5 6 1 13.96 15.22 2.32 o -4 6 1 25.95 21.95 1.79 o -3 6 1 53.28 45.53 2.17 o -2 6 1 30.95 27.04 1.53 o -1 6 1 64.30 67.47 2.29 o 0 6 1 93.59 87.70 2.33 o 1 6 1 9.21 5.30 0.88 o 2 6 1 6.79 7.84 1.03 o 3 6 1 76.24 68.71 2.35 o 4 6 1 26.28 28.63 1.79 o 5 6 1 16.17 22.35 2.04 o -4 7 1 8.10 5.15 1.61 o -3 7 1 28.08 23.08 2.39 o -2 7 1 0.00 -0.46 0.90 o -1 7 1 70.96 63.48 3.56 o 0 7 1 23.15 23.20 1.71 o 1 7 1 34.49 34.12 1.75 o 2 7 1 68.64 60.95 2.30 o 3 7 1 37.60 45.63 2.19 o 4 7 1 0.12 -0.62 1.18 o -2 8 1 1.15 2.92 1.55 o -1 8 1 1.25 1.10 1.92 o 0 8 1 48.16 53.74 3.28 o 1 8 1 22.77 26.16 2.06 o 2 8 1 18.96 22.21 2.02 o -6 0 2 0.02 0.21 1.22 o -4 0 2 140.39 171.44 4.13 o -2 0 2 38.47 31.50 1.23 o 2 0 2 0.31 0.52 0.45 o 4 0 2 132.30 102.66 3.08 o 6 0 2 212.72 205.92 8.48 o -7 1 2 35.19 34.62 2.78 o -6 1 2 84.69 92.72 4.01 o -5 1 2 0.29 -0.69 0.69 o -4 1 2 124.31 136.70 2.90 o -2 1 2 646.85 736.31 8.57 o -1 1 2 5.20 6.57 0.73 o 2 1 2 1.75 1.24 0.37 o 3 1 2 572.46 612.16 6.81 o 4 1 2 9.12 4.42 0.65 o 5 1 2 38.72 39.32 2.56 o 6 1 2 29.67 25.14 3.39 o 7 1 2 20.04 18.92 2.36 o -7 2 2 0.41 2.61 1.44 o -6 2 2 17.21 15.99 1.57 o -5 2 2 588.48 617.22 9.09 o -4 2 2 75.44 55.57 2.56 o -3 2 2 929.22 1087.92 10.99 o -2 2 2 160.31 218.04 4.44 o -1 2 2 1000.00 1075.34 10.21 o 1 2 2 2134.52 2043.01 18.76 o 2 2 2 1.61 0.61 0.33 o 3 2 2 115.59 138.58 2.58 o 4 2 2 133.33 160.20 3.06 o 6 2 2 1.60 2.04 0.98 o 7 2 2 17.88 17.60 2.40 o -6 3 2 66.69 75.20 3.00 o -5 3 2 2.16 2.12 0.83 o -4 3 2 5.69 3.53 0.90 o -3 3 2 216.60 277.14 6.59 o -2 3 2 1421.93 1472.86 16.51 o -1 3 2 190.12 245.18 3.23 o 0 3 2 466.05 425.39 7.42 o 1 3 2 1074.78 1469.43 12.62 o 2 3 2 257.43 250.51 3.65 o 3 3 2 86.58 104.22 2.35 o 4 3 2 231.79 191.62 3.61 o 5 3 2 400.95 422.09 6.28 o 6 3 2 40.87 39.99 2.41 o -6 4 2 39.58 36.24 2.34 o -5 4 2 0.07 -0.72 0.72 o -4 4 2 165.01 151.69 3.74 o -3 4 2 1.87 1.50 0.74 o -2 4 2 1.57 3.33 0.66 o -1 4 2 0.44 1.88 0.46 o 0 4 2 13.73 7.04 0.76 o 1 4 2 165.48 141.19 2.21 o 2 4 2 535.14 565.05 6.88 o 3 4 2 40.74 26.27 1.37 o 4 4 2 14.48 17.02 1.28 o 5 4 2 18.90 24.40 2.18 o 6 4 2 77.19 91.19 3.20 o -5 5 2 12.39 16.01 1.68 o -4 5 2 2.26 4.32 1.14 o -3 5 2 129.72 93.00 2.78 o -2 5 2 0.41 0.35 0.53 o -1 5 2 157.73 117.10 2.88 o 0 5 2 249.92 243.21 3.74 o 1 5 2 83.51 97.59 2.33 o 2 5 2 68.65 75.89 2.21 o 3 5 2 79.09 78.91 2.36 o 4 5 2 10.66 9.33 1.39 o 5 5 2 0.03 0.82 0.75 o -5 6 2 2.35 1.87 1.47 o -4 6 2 81.81 68.37 3.52 o -3 6 2 5.02 5.80 1.09 o -2 6 2 1.74 0.91 0.75 o -1 6 2 25.83 26.56 2.70 o 0 6 2 524.82 499.25 6.53 o 1 6 2 8.83 6.40 1.17 o 2 6 2 3.72 1.18 0.68 o 3 6 2 2.58 3.16 0.86 o 4 6 2 32.03 40.36 2.08 o 5 6 2 15.22 18.03 2.17 o -4 7 2 0.31 -0.34 1.17 o -3 7 2 17.82 17.31 2.78 o -2 7 2 22.07 19.22 3.68 o -1 7 2 5.95 5.78 1.17 o 0 7 2 71.62 66.35 2.59 o 1 7 2 40.00 32.79 1.97 o 2 7 2 0.86 1.57 0.81 o 3 7 2 16.35 13.62 2.23 o 4 7 2 41.79 45.05 2.34 o -2 8 2 12.17 8.64 1.90 o -1 8 2 7.53 2.93 2.08 o 0 8 2 27.46 26.15 2.51 o 1 8 2 16.90 24.93 2.59 o 2 8 2 8.12 7.68 1.88 o -7 0 3 0.37 -0.23 1.58 o -5 0 3 219.28 260.08 6.02 o -3 0 3 362.19 427.84 7.12 o -1 0 3 11574.07 14224.14 177.41 o 1 0 3 1933.33 2519.23 44.00 o 3 0 3 1672.38 1979.96 32.56 o 5 0 3 58.29 48.25 3.67 o 7 0 3 4.52 3.63 2.12 o -7 1 3 12.86 12.36 1.94 o -6 1 3 82.52 77.26 2.80 o -5 1 3 145.62 150.70 3.60 o -4 1 3 17.14 16.64 1.50 o -3 1 3 39.13 56.58 1.15 o -2 1 3 265.36 339.66 3.86 o -1 1 3 110.03 106.30 1.63 o 0 1 3 7184.19 8555.22 87.33 o 1 1 3 1542.23 1330.47 14.13 o 2 1 3 20.05 14.37 0.83 o 4 1 3 344.95 352.54 4.88 o 5 1 3 8.78 8.23 1.16 o 6 1 3 10.41 11.40 1.77 o 7 1 3 1.68 0.95 1.74 o -7 2 3 10.78 12.83 2.10 o -6 2 3 10.41 12.41 1.94 o -5 2 3 87.70 80.12 2.71 o -4 2 3 282.28 286.91 5.01 o -3 2 3 82.32 58.28 2.30 o -2 2 3 3.79 2.29 0.39 o -1 2 3 434.23 563.25 5.78 o 0 2 3 1791.24 1668.87 22.52 o 1 2 3 1028.65 1282.99 13.98 o 2 2 3 628.52 764.54 8.12 o 3 2 3 57.60 70.03 1.81 o 4 2 3 70.86 55.83 1.80 o 5 2 3 16.27 13.11 1.16 o 6 2 3 100.30 94.43 3.76 o -6 3 3 71.35 72.96 3.08 o -5 3 3 6.05 3.16 0.92 o -4 3 3 0.00 -0.03 0.54 o -3 3 3 164.98 162.11 3.35 o -2 3 3 68.59 93.47 1.82 o -1 3 3 504.21 468.35 5.26 o 0 3 3 233.77 256.74 4.82 o 1 3 3 253.79 304.08 5.95 o 3 3 3 395.05 371.68 5.16 o 4 3 3 509.55 468.79 6.91 o 5 3 3 16.16 21.16 1.47 o 6 3 3 1.09 0.63 0.94 o -6 4 3 9.60 11.39 2.05 o -5 4 3 8.50 9.97 1.31 o -4 4 3 0.49 0.46 0.57 o -3 4 3 151.10 140.72 5.63 o -2 4 3 81.93 59.51 1.81 o -1 4 3 118.98 128.99 2.35 o 0 4 3 29.31 41.24 1.26 o 1 4 3 450.97 484.55 6.69 o 3 4 3 197.39 189.92 3.57 o 4 4 3 9.87 12.18 1.18 o 5 4 3 74.42 83.88 2.72 o 6 4 3 3.08 8.76 1.54 o -5 5 3 0.90 0.16 1.14 o -4 5 3 24.08 28.14 2.41 o -3 5 3 17.63 22.36 1.51 o -2 5 3 270.62 244.34 4.53 o -1 5 3 44.51 49.92 1.92 o 0 5 3 4.45 0.81 0.67 o 1 5 3 169.27 153.80 3.97 o 2 5 3 44.06 52.94 1.88 o 3 5 3 0.07 -0.59 0.63 o 4 5 3 112.75 135.40 3.58 o 5 5 3 0.06 -0.42 0.74 o -5 6 3 62.62 56.69 3.64 o -4 6 3 42.25 42.99 3.04 o -3 6 3 84.58 88.02 3.77 o -2 6 3 96.90 76.23 5.78 o -1 6 3 297.16 313.40 4.77 o 0 6 3 0.12 -0.54 0.54 o 1 6 3 101.33 106.41 4.00 o 2 6 3 44.81 38.39 2.00 o 3 6 3 3.18 5.97 1.36 o 4 6 3 0.44 -0.38 0.73 o 5 6 3 8.53 10.48 1.40 o -4 7 3 4.17 0.73 2.72 o -3 7 3 2.17 0.65 1.19 o -2 7 3 149.54 159.53 11.89 o -1 7 3 101.89 100.98 4.57 o 0 7 3 14.01 9.66 2.17 o 1 7 3 0.38 -0.72 1.52 o 2 7 3 8.71 7.24 1.29 o 3 7 3 31.30 37.67 2.32 o -2 8 3 5.08 7.06 1.84 o -1 8 3 1.38 -1.34 1.65 o 0 8 3 2.69 0.41 1.28 o 1 8 3 15.31 10.87 2.01 o 2 8 3 7.86 8.58 1.92 o -6 0 4 61.95 62.92 4.27 o -4 0 4 1014.40 986.59 14.80 o 2 0 4 1061.32 947.08 13.16 o 4 0 4 0.32 1.14 0.97 o 6 0 4 3.37 3.51 1.85 o -7 1 4 7.65 7.76 1.72 o -6 1 4 49.40 47.73 2.23 o -5 1 4 186.53 180.29 3.99 o -4 1 4 23.62 31.20 1.25 o -3 1 4 115.64 111.88 2.33 o -2 1 4 272.70 322.16 3.76 o -1 1 4 1010.56 819.71 8.89 o 0 1 4 7043.24 8970.90 91.00 o 1 1 4 1072.16 1084.09 32.33 o 2 1 4 197.51 246.25 3.17 o 3 1 4 437.12 422.63 5.75 o 4 1 4 266.70 265.92 4.69 o 5 1 4 3.96 3.89 1.20 o 6 1 4 1.57 1.43 1.11 o -7 2 4 3.13 3.75 1.50 o -6 2 4 11.38 12.14 1.45 o -5 2 4 15.48 15.53 1.38 o -4 2 4 58.15 44.61 1.78 o -3 2 4 537.03 634.16 6.92 o -1 2 4 13.33 10.75 0.77 o 0 2 4 554.31 493.68 5.90 o 1 2 4 3409.37 3759.08 38.42 o 2 2 4 751.28 884.79 9.66 o 3 2 4 215.43 247.74 4.32 o 4 2 4 4.93 3.80 0.71 o 5 2 4 200.13 202.74 5.51 o 6 2 4 1.10 0.48 1.10 o -6 3 4 22.63 19.11 2.10 o -5 3 4 0.31 1.63 0.85 o -4 3 4 68.78 57.62 4.89 o -3 3 4 85.62 125.50 3.67 o -2 3 4 571.48 559.35 6.23 o 0 3 4 30.76 20.94 1.59 o 1 3 4 780.07 845.07 8.65 o 2 3 4 678.84 799.14 8.44 o 3 3 4 100.58 67.14 2.23 o 4 3 4 317.25 341.56 8.44 o 5 3 4 5.31 2.81 0.83 o 6 3 4 11.11 11.47 1.92 o -6 4 4 0.01 -0.73 1.28 o -5 4 4 24.38 19.45 2.19 o -4 4 4 17.36 18.38 1.43 o -3 4 4 62.04 44.30 1.82 o -2 4 4 271.67 280.49 3.96 o 0 4 4 146.58 166.64 2.73 o 1 4 4 51.31 71.02 1.69 o 2 4 4 173.36 138.96 3.15 o 3 4 4 10.08 10.50 1.01 o 4 4 4 0.97 3.07 0.85 o 5 4 4 0.00 1.60 0.81 o 6 4 4 18.28 20.60 2.49 o -5 5 4 40.77 36.48 3.97 o -4 5 4 101.72 87.42 3.81 o -3 5 4 7.05 3.28 1.17 o -2 5 4 8.79 9.06 0.98 o -1 5 4 351.15 332.97 4.68 o 0 5 4 117.65 136.69 2.67 o 1 5 4 78.53 64.11 3.01 o 2 5 4 0.28 0.46 0.67 o 3 5 4 6.04 3.75 0.76 o 4 5 4 11.08 7.01 1.20 o 5 5 4 30.84 37.19 2.34 o -5 6 4 1.44 1.74 1.45 o -4 6 4 0.07 0.94 1.13 o -3 6 4 148.00 143.30 4.91 o -2 6 4 11.11 9.32 1.53 o -1 6 4 55.91 48.03 2.13 o 0 6 4 30.77 33.37 2.29 o 1 6 4 111.59 112.10 3.15 o 2 6 4 18.50 13.56 1.41 o 3 6 4 31.85 33.97 2.09 o 4 6 4 0.89 1.42 0.94 o -4 7 4 3.33 2.12 1.41 o -3 7 4 12.56 6.90 1.59 o -2 7 4 48.71 48.49 3.06 o -1 7 4 6.88 6.74 1.45 o 0 7 4 48.50 53.71 4.23 o 1 7 4 44.10 39.82 2.86 o 2 7 4 5.59 6.84 1.68 o 3 7 4 0.04 -0.06 1.24 o -2 8 4 2.18 1.86 1.53 o -1 8 4 9.97 5.69 2.38 o 0 8 4 2.55 2.13 2.45 o 1 8 4 7.77 8.84 1.90 o 2 8 4 16.78 16.31 2.35 o -7 0 5 14.10 21.96 3.30 o -5 0 5 450.27 434.64 10.53 o -3 0 5 584.66 630.50 9.92 o -1 0 5 3074.00 2870.19 35.98 o 1 0 5 2978.70 2848.29 35.96 o 3 0 5 650.06 600.64 9.49 o 5 0 5 2.79 3.46 1.68 o -7 1 5 3.93 3.54 1.45 o -6 1 5 41.88 43.08 2.14 o -5 1 5 375.49 424.36 6.82 o -4 1 5 4.38 4.05 0.64 o -3 1 5 149.50 200.83 2.96 o -2 1 5 1287.47 1197.61 12.96 o -1 1 5 2680.83 2857.80 57.60 o 1 1 5 350.72 422.77 5.34 o 2 1 5 203.97 202.70 2.87 o 3 1 5 129.02 93.67 3.10 o 4 1 5 237.02 241.87 4.51 o 5 1 5 109.23 95.31 3.70 o 6 1 5 3.94 1.95 1.39 o -7 2 5 0.19 -1.14 1.14 o -6 2 5 94.40 98.47 5.19 o -5 2 5 27.74 29.94 2.81 o -4 2 5 120.09 125.83 3.03 o -2 2 5 1812.52 2111.09 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