#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/64/2016452.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_2016452_Fobs loop_ _publ_author_name 'Figueira, Jo\~ao' 'Rodrigues, Jo\~ao' 'Russo, Luca' 'Rissanen, Kari' _publ_section_title ; Three 2,5-dialkoxy-1,4-diethynylbenzene derivatives ; _journal_coeditor_code SK3181 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o33 _journal_page_last o36 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.740 _cell_angle_gamma 90.000 _cell_length_a 9.7480 _cell_length_b 8.8900 _cell_length_c 7.5660 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file sk3181IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 41.54 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 9.51 4.81 0.31 o 4 0 0 58.61 60.69 2.27 o 5 0 0 81.84 66.52 1.26 o 6 0 0 4.90 3.22 0.36 o 7 0 0 22.88 21.95 0.70 o 8 0 0 12.13 12.38 1.01 o 9 0 0 27.61 28.99 1.41 o 10 0 0 33.44 34.31 2.18 o 2 1 0 1033.12 990.62 17.78 o 3 1 0 604.25 591.50 3.99 o 4 1 0 564.33 586.56 4.09 o 5 1 0 23.15 22.40 0.47 o 6 1 0 38.74 40.00 0.68 o 7 1 0 2.27 2.96 0.44 o 8 1 0 360.01 383.27 4.35 o 9 1 0 127.83 124.09 2.27 o 10 1 0 13.11 14.95 0.79 o 0 2 0 65.43 61.31 0.89 o 1 2 0 59.49 60.01 0.59 o 2 2 0 11.97 8.26 0.21 o 3 2 0 100.99 96.50 0.86 o 4 2 0 523.63 560.21 3.71 o 5 2 0 602.63 617.54 4.61 o 6 2 0 33.68 34.02 0.64 o 7 2 0 155.40 159.56 1.67 o 8 2 0 13.53 16.40 0.79 o 9 2 0 0.00 -0.64 0.43 o 10 2 0 13.59 15.06 1.34 o 1 3 0 123.60 136.08 1.27 o 2 3 0 3.98 3.73 0.16 o 3 3 0 337.44 372.98 2.45 o 4 3 0 98.90 105.46 1.02 o 5 3 0 97.85 90.19 0.97 o 6 3 0 7.28 9.75 0.39 o 7 3 0 37.29 35.48 0.76 o 8 3 0 91.51 86.14 1.84 o 9 3 0 46.26 41.73 1.30 o 10 3 0 1.84 3.16 0.77 o 0 4 0 1501.48 1625.37 18.37 o 1 4 0 35.74 43.38 0.67 o 2 4 0 12.82 15.50 0.70 o 3 4 0 34.99 39.99 0.53 o 4 4 0 16.08 11.71 0.33 o 5 4 0 9.60 9.32 0.32 o 6 4 0 16.29 19.50 0.51 o 7 4 0 0.41 0.09 0.31 o 8 4 0 7.28 7.43 0.59 o 9 4 0 21.72 25.34 1.05 o 1 5 0 0.06 0.43 0.25 o 2 5 0 648.57 672.96 5.53 o 3 5 0 31.25 34.32 0.74 o 4 5 0 135.62 132.42 1.40 o 5 5 0 11.21 12.15 0.47 o 6 5 0 106.74 104.84 1.36 o 7 5 0 25.27 22.36 0.80 o 8 5 0 2.57 1.10 0.77 o 9 5 0 3.94 5.36 0.83 o 0 6 0 20.52 26.34 0.69 o 1 6 0 6.16 5.52 0.32 o 2 6 0 97.79 99.74 1.29 o 3 6 0 1.00 0.33 0.26 o 4 6 0 24.70 26.60 0.73 o 5 6 0 169.68 173.82 1.97 o 6 6 0 6.24 9.98 0.44 o 7 6 0 14.09 12.42 0.64 o 8 6 0 2.20 2.71 0.93 o 1 7 0 2.49 0.78 0.44 o 2 7 0 289.85 275.31 2.89 o 3 7 0 213.69 219.41 2.67 o 4 7 0 7.60 6.40 0.66 o 5 7 0 29.41 30.80 1.18 o 6 7 0 7.19 6.74 0.65 o 7 7 0 1.47 0.60 1.06 o 8 7 0 0.09 -0.50 0.51 o 0 8 0 0.26 -0.88 0.66 o 1 8 0 4.27 5.94 0.39 o 2 8 0 24.77 29.39 0.85 o 3 8 0 1.62 2.21 0.82 o 4 8 0 5.21 4.84 0.59 o 5 8 0 10.64 10.33 0.71 o 6 8 0 11.47 15.76 1.09 o 7 8 0 0.51 -0.36 0.57 o 1 9 0 5.76 3.79 0.43 o 2 9 0 0.00 0.86 0.49 o 3 9 0 50.83 48.27 1.29 o 4 9 0 0.13 0.19 0.40 o 5 9 0 0.92 4.05 0.92 o 0 10 0 9.74 11.56 1.28 o 1 10 0 0.40 -0.05 0.56 o 2 10 0 40.75 37.99 1.54 o 3 10 0 25.59 22.74 1.38 o -11 1 1 0.15 0.65 1.04 o -10 1 1 4.28 6.22 0.57 o -9 1 1 203.56 216.69 5.15 o -8 1 1 69.42 68.51 1.03 o -7 1 1 132.95 131.40 1.62 o -6 1 1 18.43 17.74 0.49 o -5 1 1 24.19 29.61 0.58 o -4 1 1 76.09 74.51 0.85 o -3 1 1 81.76 68.45 0.71 o 0 1 1 520.51 482.71 4.00 o 1 1 1 241.29 209.04 1.76 o 2 1 1 127.85 123.22 1.04 o 3 1 1 0.42 2.07 0.25 o 4 1 1 20.63 25.55 0.59 o 5 1 1 272.31 260.40 2.31 o 6 1 1 111.16 110.44 1.34 o 7 1 1 264.17 277.67 2.80 o 8 1 1 11.75 10.89 0.56 o 9 1 1 0.26 0.25 0.41 o 10 1 1 0.89 0.70 0.46 o -10 2 1 31.47 28.43 1.28 o -9 2 1 121.22 127.59 2.35 o -8 2 1 69.95 69.57 1.33 o -7 2 1 51.52 54.83 0.97 o -6 2 1 3.21 2.98 0.32 o -5 2 1 13.37 13.58 0.38 o -4 2 1 1.87 3.66 0.24 o -3 2 1 405.53 388.32 3.24 o -2 2 1 1725.77 1674.80 33.99 o -1 2 1 16.89 15.62 0.37 o 1 2 1 481.57 469.56 3.15 o 2 2 1 84.75 91.39 0.82 o 3 2 1 3.06 4.01 0.25 o 4 2 1 40.99 44.08 0.65 o 5 2 1 42.71 43.05 0.72 o 6 2 1 119.78 118.70 1.78 o 7 2 1 329.84 320.49 3.13 o 8 2 1 22.56 20.35 0.77 o 9 2 1 13.30 14.52 0.83 o -10 3 1 3.22 5.21 1.05 o -9 3 1 5.54 6.57 0.74 o -8 3 1 28.78 26.45 0.75 o -7 3 1 6.54 5.51 0.33 o -6 3 1 20.00 20.44 0.45 o -5 3 1 40.29 43.55 0.65 o -4 3 1 474.56 494.93 3.57 o -3 3 1 5.66 6.20 0.24 o -2 3 1 0.05 0.12 0.30 o -1 3 1 1559.59 1599.51 12.91 o 0 3 1 57.76 56.82 0.70 o 1 3 1 35.85 30.35 0.45 o 2 3 1 651.34 719.39 4.61 o 3 3 1 132.68 157.01 1.33 o 4 3 1 36.21 33.02 0.53 o 5 3 1 54.43 47.75 0.77 o 6 3 1 45.68 45.04 0.81 o 7 3 1 6.61 6.21 0.41 o 8 3 1 6.36 5.98 0.50 o 9 3 1 11.41 9.49 0.90 o -10 4 1 0.20 -0.14 0.35 o -9 4 1 15.43 15.19 0.69 o -8 4 1 0.84 1.09 0.32 o -7 4 1 14.59 16.94 0.51 o -6 4 1 11.60 12.30 0.40 o -5 4 1 14.19 15.27 0.41 o -4 4 1 242.63 245.28 2.06 o -3 4 1 10.08 11.05 0.35 o -2 4 1 793.09 841.73 7.11 o -1 4 1 0.27 2.22 0.61 o 0 4 1 1157.55 1229.09 10.00 o 1 4 1 0.80 -0.87 0.58 o 2 4 1 386.70 399.40 2.95 o 3 4 1 11.37 10.96 0.37 o 4 4 1 33.35 32.69 0.56 o 5 4 1 20.96 17.32 0.51 o 6 4 1 0.13 0.44 0.31 o 7 4 1 26.37 27.96 0.79 o 8 4 1 0.06 0.54 0.34 o 9 4 1 15.70 15.05 0.99 o -9 5 1 39.41 38.16 2.11 o -8 5 1 68.09 65.04 1.17 o -7 5 1 45.19 46.96 0.92 o -6 5 1 225.72 222.23 2.20 o -5 5 1 50.08 49.12 0.76 o -4 5 1 95.48 95.30 1.26 o -3 5 1 53.30 61.49 0.92 o -2 5 1 0.00 0.52 0.23 o -1 5 1 23.50 20.85 0.60 o 0 5 1 12.73 9.83 0.51 o 1 5 1 99.15 112.48 1.13 o 2 5 1 159.90 167.35 1.53 o 3 5 1 52.88 52.40 0.75 o 4 5 1 346.46 353.35 2.77 o 5 5 1 61.92 62.05 0.85 o 6 5 1 125.04 117.54 1.31 o 7 5 1 38.13 34.60 0.90 o 8 5 1 27.69 27.19 1.44 o -9 6 1 1.83 0.06 0.50 o -8 6 1 9.29 8.10 0.64 o -7 6 1 330.41 334.80 3.29 o -6 6 1 104.21 104.89 1.35 o -5 6 1 174.11 176.38 2.27 o -4 6 1 236.97 238.68 2.57 o -3 6 1 8.87 9.31 0.44 o -2 6 1 162.90 173.16 1.85 o -1 6 1 0.98 0.84 0.52 o 0 6 1 115.02 123.37 1.51 o 1 6 1 8.51 6.73 0.29 o 2 6 1 166.02 166.25 2.07 o 3 6 1 252.88 254.70 2.38 o 4 6 1 146.64 145.18 2.00 o 5 6 1 427.42 407.03 5.42 o 6 6 1 6.75 4.99 0.42 o 7 6 1 6.65 5.70 0.66 o 8 6 1 14.93 17.28 1.31 o -8 7 1 1.42 2.00 0.85 o -7 7 1 8.34 8.82 1.23 o -6 7 1 15.25 13.73 0.76 o -5 7 1 44.73 46.22 1.17 o -4 7 1 410.02 415.95 4.59 o -3 7 1 268.88 277.52 2.72 o -2 7 1 23.12 23.38 0.64 o -1 7 1 11.08 9.58 0.43 o 0 7 1 37.50 38.86 0.67 o 1 7 1 351.16 369.03 3.58 o 2 7 1 414.34 419.09 6.84 o 3 7 1 52.49 52.28 1.12 o 4 7 1 12.34 12.56 0.77 o 5 7 1 1.14 0.19 0.46 o 6 7 1 4.04 6.89 0.78 o 7 7 1 6.27 7.25 0.78 o -7 8 1 35.42 37.60 1.52 o -6 8 1 11.57 10.69 0.71 o -5 8 1 4.44 4.60 0.57 o -4 8 1 51.02 47.17 1.25 o -3 8 1 74.19 64.98 1.32 o -2 8 1 123.16 113.15 1.63 o -1 8 1 0.11 -0.08 0.49 o 0 8 1 124.10 108.54 2.06 o 1 8 1 116.74 105.34 1.82 o 2 8 1 52.37 51.11 1.24 o 3 8 1 19.94 19.81 0.88 o 4 8 1 3.59 3.75 0.52 o 5 8 1 58.93 58.63 2.49 o 6 8 1 5.25 7.62 1.34 o -6 9 1 17.86 16.51 1.37 o -5 9 1 0.22 0.58 0.86 o -4 9 1 3.47 4.45 0.64 o -3 9 1 59.25 55.16 1.38 o -2 9 1 14.93 15.04 0.70 o -1 9 1 36.90 30.49 0.91 o 0 9 1 21.97 22.45 1.14 o 1 9 1 70.17 65.40 1.41 o 2 9 1 10.56 12.71 0.69 o 3 9 1 0.01 1.68 0.74 o 4 9 1 29.17 34.33 1.56 o 5 9 1 11.73 12.74 1.79 o -3 10 1 1.81 2.45 1.27 o -2 10 1 0.37 0.44 0.70 o -1 10 1 0.01 0.23 1.00 o 0 10 1 0.11 0.01 0.71 o 1 10 1 0.42 1.59 1.42 o 2 10 1 0.39 -0.91 0.88 o -11 0 2 33.05 36.88 3.06 o -10 0 2 16.01 15.88 0.97 o -9 0 2 26.64 23.51 1.38 o -8 0 2 1.35 1.97 0.74 o -7 0 2 23.18 21.27 0.85 o -6 0 2 0.14 -0.34 0.34 o -5 0 2 0.01 -0.11 0.42 o -4 0 2 863.23 857.89 24.90 o -1 0 2 572.37 522.66 8.13 o 0 0 2 1035.45 1009.99 18.64 o 1 0 2 65.27 50.39 1.28 o 2 0 2 106.67 118.37 2.29 o 3 0 2 65.56 48.52 1.13 o 4 0 2 6.34 8.56 0.59 o 5 0 2 0.44 0.97 0.43 o 6 0 2 5.60 4.77 0.68 o 7 0 2 14.18 14.67 0.83 o 8 0 2 69.35 66.30 1.90 o 9 0 2 17.89 19.98 1.93 o -11 1 2 84.74 90.37 3.36 o -10 1 2 161.90 176.92 6.58 o -9 1 2 0.40 1.07 0.43 o -8 1 2 16.79 15.42 0.81 o -7 1 2 1.13 2.05 0.39 o -6 1 2 231.72 224.09 2.21 o -5 1 2 225.22 217.72 2.17 o -4 1 2 337.55 304.77 2.83 o -3 1 2 224.71 216.66 3.17 o -2 1 2 131.02 127.29 1.12 o -1 1 2 732.16 667.64 10.23 o 0 1 2 744.08 712.95 5.35 o 1 1 2 654.87 636.91 5.11 o 2 1 2 520.44 552.90 4.59 o 3 1 2 74.81 73.32 0.95 o 4 1 2 50.78 53.13 0.85 o 5 1 2 0.35 0.67 0.25 o 6 1 2 538.06 530.17 4.60 o 7 1 2 107.67 107.79 1.67 o 8 1 2 17.58 18.04 0.76 o 9 1 2 0.20 0.48 0.42 o -11 2 2 0.29 0.40 0.83 o -10 2 2 12.20 12.57 0.54 o -9 2 2 61.76 64.52 1.24 o -8 2 2 6.19 5.86 0.34 o -7 2 2 278.77 280.67 2.62 o -6 2 2 200.35 200.87 1.65 o -5 2 2 29.05 23.04 0.41 o -4 2 2 1.84 2.41 0.27 o -3 2 2 25.12 22.57 0.38 o -2 2 2 4.73 5.77 0.25 o -1 2 2 29.19 28.06 0.51 o 0 2 2 28.89 26.92 0.51 o 1 2 2 103.11 100.26 1.10 o 2 2 2 602.58 641.03 4.86 o 3 2 2 696.43 709.87 5.97 o 4 2 2 79.33 72.56 1.20 o 5 2 2 240.61 232.36 2.35 o 6 2 2 12.77 20.17 0.62 o 7 2 2 1.08 0.25 0.45 o 8 2 2 17.54 19.14 0.90 o 9 2 2 0.13 0.11 0.40 o -10 3 2 48.79 47.75 1.14 o -9 3 2 18.48 20.30 0.71 o -8 3 2 2.46 5.23 0.46 o -7 3 2 21.74 23.10 0.51 o -6 3 2 62.00 67.88 0.83 o -5 3 2 118.76 120.60 1.15 o -4 3 2 9.69 10.17 0.33 o -3 3 2 188.22 197.42 1.90 o -2 3 2 79.39 83.31 0.89 o -1 3 2 106.98 115.46 1.24 o 0 3 2 41.18 42.80 0.66 o 1 3 2 292.84 319.94 2.55 o 2 3 2 115.65 120.54 1.17 o 3 3 2 184.84 169.51 1.64 o 4 3 2 9.80 10.66 0.38 o 5 3 2 30.52 26.25 0.60 o 6 3 2 115.27 105.04 1.56 o 7 3 2 31.42 25.52 0.80 o 8 3 2 1.34 1.74 0.48 o -10 4 2 5.92 7.76 0.88 o -9 4 2 2.28 0.99 0.34 o -8 4 2 10.66 12.08 0.44 o -7 4 2 3.38 4.17 0.32 o -6 4 2 2.33 2.51 0.36 o -5 4 2 43.70 47.36 0.71 o -4 4 2 1.43 0.85 0.22 o -3 4 2 52.58 54.91 0.83 o -2 4 2 698.31 754.82 5.53 o -1 4 2 15.44 17.63 0.65 o 0 4 2 99.16 109.48 1.25 o 1 4 2 11.96 14.33 0.37 o 2 4 2 56.13 47.76 0.73 o 3 4 2 4.64 4.55 0.26 o 4 4 2 17.43 19.22 0.50 o 5 4 2 18.17 20.43 0.60 o 6 4 2 3.73 4.48 0.37 o 7 4 2 46.87 55.01 1.26 o 8 4 2 44.12 47.27 1.41 o -10 5 2 1.42 1.79 0.89 o -9 5 2 31.10 30.41 0.95 o -8 5 2 58.42 60.04 1.12 o -7 5 2 0.23 0.18 0.26 o -6 5 2 91.35 91.17 1.14 o -5 5 2 7.85 8.57 0.32 o -4 5 2 330.56 331.91 3.01 o -3 5 2 0.12 0.29 0.26 o -2 5 2 14.04 13.92 0.49 o -1 5 2 7.00 9.51 0.37 o 0 5 2 486.25 501.41 4.14 o 1 5 2 25.25 25.09 0.54 o 2 5 2 114.26 112.08 1.27 o 3 5 2 59.04 56.76 0.84 o 4 5 2 121.31 119.88 1.43 o 5 5 2 15.60 13.49 0.55 o 6 5 2 4.86 3.53 0.45 o 7 5 2 0.37 0.62 0.41 o 8 5 2 15.98 19.07 1.50 o -9 6 2 6.16 4.06 0.58 o -8 6 2 10.56 12.82 0.57 o -7 6 2 87.00 88.06 1.30 o -6 6 2 11.51 11.40 0.41 o -5 6 2 9.62 13.05 0.57 o -4 6 2 38.39 39.43 0.79 o -3 6 2 1.45 2.24 0.42 o -2 6 2 6.60 8.25 0.49 o -1 6 2 11.99 12.28 0.51 o 0 6 2 121.50 126.60 1.58 o 1 6 2 2.59 3.33 0.26 o 2 6 2 35.35 35.28 0.83 o 3 6 2 210.53 210.96 2.08 o 4 6 2 0.65 3.34 0.43 o 5 6 2 17.76 12.95 0.56 o 6 6 2 2.57 4.47 0.57 o 7 6 2 2.81 5.36 0.70 o -8 7 2 7.92 8.66 0.79 o -7 7 2 13.07 13.75 0.71 o -6 7 2 0.40 0.23 0.40 o -5 7 2 147.64 152.44 2.13 o -4 7 2 162.72 161.15 2.00 o -3 7 2 5.47 5.45 0.52 o -2 7 2 0.49 1.56 0.47 o -1 7 2 0.98 -0.12 0.52 o 0 7 2 310.82 297.74 3.11 o 1 7 2 190.48 193.82 1.92 o 2 7 2 14.47 14.75 0.52 o 3 7 2 41.08 41.17 0.78 o 4 7 2 4.84 4.16 0.75 o 5 7 2 2.85 1.67 0.50 o 6 7 2 0.01 -0.28 0.34 o -7 8 2 4.35 3.70 0.84 o -6 8 2 0.07 2.05 0.55 o -5 8 2 0.00 -0.39 0.36 o -4 8 2 4.10 4.81 0.57 o -3 8 2 4.26 5.15 0.45 o -2 8 2 0.02 0.02 0.31 o -1 8 2 2.63 3.26 1.04 o 0 8 2 55.44 61.51 1.05 o 1 8 2 5.96 7.07 0.37 o 2 8 2 13.20 12.75 0.50 o 3 8 2 11.37 9.95 0.80 o 4 8 2 15.63 19.19 0.73 o 5 8 2 0.26 1.65 0.68 o -6 9 2 1.63 0.94 0.54 o -5 9 2 33.82 32.48 1.33 o -4 9 2 0.15 2.27 0.81 o -3 9 2 3.23 1.27 2.67 o -2 9 2 4.12 3.46 0.82 o -1 9 2 3.14 -0.18 1.04 o 0 9 2 0.52 1.20 0.58 o 1 9 2 41.14 35.59 1.13 o 2 9 2 4.76 5.57 0.55 o 3 9 2 1.60 3.26 0.89 o 4 9 2 28.62 29.09 1.82 o -3 10 2 0.00 -0.28 0.70 o -2 10 2 8.54 10.19 0.99 o -1 10 2 3.09 0.87 0.63 o 0 10 2 41.01 38.50 1.71 o 1 10 2 7.92 4.50 1.56 o -11 1 3 94.07 100.50 3.60 o -10 1 3 31.75 30.17 1.85 o -9 1 3 48.60 47.36 1.04 o -8 1 3 17.22 14.82 0.54 o -7 1 3 16.28 19.46 0.54 o -6 1 3 34.75 33.14 0.88 o -5 1 3 7.47 6.64 0.59 o -4 1 3 708.96 695.68 7.53 o -3 1 3 874.27 885.91 7.69 o -2 1 3 47.47 44.20 0.65 o -1 1 3 134.35 124.15 1.25 o 0 1 3 94.90 93.62 1.20 o 1 1 3 11.76 19.11 0.53 o 2 1 3 9.78 11.82 0.44 o 3 1 3 243.65 234.08 2.27 o 4 1 3 127.99 122.12 1.69 o 5 1 3 202.45 212.84 2.30 o 6 1 3 11.78 10.93 0.53 o 7 1 3 2.38 1.41 0.53 o 8 1 3 4.82 5.88 0.70 o -11 2 3 35.61 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