#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206452.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_2206452_Fobs loop_ _publ_author_name 'Cui, Jian-Zhong' 'Zhang, Dan' 'Song, Hai-Bin' 'Tang, Xiang-Yang' _publ_section_title ; 2,2'-(1,4-Phenylenedivinylene)diquinolin-8-ol ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2372 _journal_page_last o2373 _journal_volume 61 _journal_year 2005 _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 100.740 _cell_angle_gamma 90.000 _cell_length_a 11.6480 _cell_length_b 5.7766 _cell_length_c 15.8519 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.7990 _[local]_cod_data_source_file hk6021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50606F in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.70 _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 0.00 -0.70 0.87 o 4 0 0 144.97 151.31 3.87 o 5 0 0 2779.18 2902.27 50.15 o 6 0 0 548.77 604.69 12.17 o 7 0 0 0.00 -0.86 0.86 o 8 0 0 3.78 4.66 1.30 o 9 0 0 70.42 71.60 2.78 o 10 0 0 0.18 -1.21 1.34 o 11 0 0 4.09 6.15 2.52 o 12 0 0 3.24 4.34 2.12 o 13 0 0 0.14 0.00 1.69 o 1 1 0 1642.32 1598.16 16.40 o 2 1 0 283.50 258.07 4.11 o 3 1 0 25.37 21.32 0.74 o 4 1 0 7.56 5.98 0.64 o 5 1 0 307.51 329.67 5.66 o 6 1 0 409.95 394.53 7.26 o 7 1 0 150.12 147.54 3.45 o 8 1 0 5.87 5.98 1.09 o 9 1 0 680.74 674.74 10.59 o 10 1 0 3.53 4.78 2.25 o 11 1 0 7.41 6.33 1.38 o 12 1 0 7.82 4.18 1.35 o 13 1 0 0.08 0.53 1.36 o 14 1 0 4.88 4.99 1.88 o 0 2 0 106.20 99.47 1.76 o 1 2 0 59.28 51.03 0.89 o 2 2 0 1770.02 1768.77 15.80 o 3 2 0 281.27 285.10 3.15 o 4 2 0 106.34 115.72 2.84 o 5 2 0 272.62 283.64 5.10 o 6 2 0 91.05 88.28 2.75 o 7 2 0 4.91 3.09 2.12 o 8 2 0 203.76 199.48 4.72 o 9 2 0 588.41 595.83 9.97 o 10 2 0 13.78 15.75 2.18 o 11 2 0 7.62 5.93 1.95 o 12 2 0 9.56 6.00 1.88 o 13 2 0 0.87 1.07 1.38 o 1 3 0 1.05 0.28 0.62 o 2 3 0 0.03 -0.18 0.49 o 3 3 0 97.35 102.47 1.61 o 4 3 0 0.30 0.32 0.78 o 5 3 0 0.71 0.23 0.80 o 6 3 0 1.23 0.84 0.93 o 7 3 0 313.22 316.13 5.19 o 8 3 0 8.27 8.47 1.51 o 9 3 0 15.56 13.21 2.93 o 10 3 0 7.85 9.02 1.97 o 11 3 0 4.12 3.42 1.97 o 12 3 0 1.51 1.94 2.07 o 13 3 0 2.76 0.35 1.97 o 0 4 0 89.99 91.93 2.25 o 1 4 0 20.26 19.04 0.94 o 2 4 0 18.25 19.80 1.34 o 3 4 0 2.45 3.69 0.88 o 4 4 0 0.10 -0.37 0.95 o 5 4 0 2.37 -0.25 0.98 o 6 4 0 9.58 8.49 1.44 o 7 4 0 56.09 71.99 2.75 o 8 4 0 33.60 39.37 3.95 o 9 4 0 0.84 1.67 1.43 o 10 4 0 0.55 -0.75 2.11 o 11 4 0 17.39 22.60 2.38 o 1 5 0 12.24 13.66 1.17 o 2 5 0 165.07 157.70 3.12 o 3 5 0 4.05 3.73 1.17 o 4 5 0 6.69 5.93 1.38 o 5 5 0 5.00 4.20 1.49 o 6 5 0 1.37 -0.33 1.35 o 7 5 0 106.05 95.37 3.21 o 8 5 0 10.77 6.93 1.79 o 9 5 0 2.55 0.73 2.15 o 10 5 0 1.81 2.62 2.32 o 0 6 0 78.15 77.16 4.55 o 1 6 0 19.08 23.47 2.42 o 2 6 0 64.43 67.92 2.92 o 3 6 0 1.18 0.15 1.15 o 4 6 0 2.03 2.65 1.52 o 5 6 0 23.32 25.11 2.76 o 6 6 0 4.05 3.83 2.13 o 7 6 0 2.18 1.39 2.09 o 1 7 0 0.03 -1.32 2.52 o 2 7 0 0.85 -2.54 2.54 o -14 1 1 0.77 2.86 1.60 o -13 1 1 0.10 -0.20 1.44 o -12 1 1 7.60 5.02 1.33 o -11 1 1 5.42 3.45 1.37 o -10 1 1 43.16 45.21 3.23 o -9 1 1 380.66 379.22 7.07 o -8 1 1 105.83 98.62 2.34 o -7 1 1 167.59 172.71 2.95 o -6 1 1 147.54 142.67 2.46 o -5 1 1 66.14 64.83 1.47 o -4 1 1 1.48 1.84 0.49 o -3 1 1 805.73 755.04 9.83 o -2 1 1 142.23 165.60 4.23 o -1 1 1 293.48 310.43 4.62 o 0 1 1 6793.95 6341.20 172.11 o 1 1 1 91.69 112.15 1.41 o 2 1 1 1293.61 1240.67 10.79 o 3 1 1 182.56 176.53 2.37 o 4 1 1 32.44 29.82 1.09 o 5 1 1 470.18 529.02 6.15 o 6 1 1 8.44 12.69 1.05 o 7 1 1 78.96 70.33 1.90 o 8 1 1 62.78 64.33 1.98 o 9 1 1 55.58 58.71 2.78 o 10 1 1 47.61 48.04 2.64 o 11 1 1 47.96 43.94 2.14 o 12 1 1 0.78 0.55 1.25 o 13 1 1 5.08 2.58 1.59 o 14 1 1 18.80 5.25 2.14 o -13 2 1 3.76 4.36 1.52 o -12 2 1 5.52 4.77 1.86 o -11 2 1 45.10 42.82 3.68 o -10 2 1 13.00 10.41 1.97 o -9 2 1 811.13 799.23 12.37 o -8 2 1 2.47 2.74 1.41 o -7 2 1 6.37 7.33 1.48 o -6 2 1 11.72 10.59 1.35 o -5 2 1 6.40 6.44 1.14 o -4 2 1 1446.19 1528.02 19.32 o -3 2 1 152.47 166.10 3.35 o -2 2 1 463.33 445.43 4.62 o -1 2 1 104.97 102.03 1.25 o 0 2 1 238.56 232.95 2.14 o 1 2 1 22.93 22.08 0.64 o 2 2 1 357.23 361.14 3.45 o 3 2 1 6.97 10.78 0.62 o 4 2 1 0.24 -0.37 0.37 o 5 2 1 184.81 181.08 2.73 o 6 2 1 12.20 11.90 2.62 o 7 2 1 10.68 13.42 2.54 o 8 2 1 80.93 75.22 3.02 o 9 2 1 47.89 52.58 2.83 o 10 2 1 77.00 69.68 3.11 o 11 2 1 0.61 -1.51 1.51 o 12 2 1 11.57 12.29 2.21 o 13 2 1 1.99 2.84 1.49 o -13 3 1 13.03 11.57 2.45 o -12 3 1 2.08 1.97 1.81 o -11 3 1 2.56 0.98 1.86 o -10 3 1 0.05 -0.18 1.64 o -9 3 1 43.22 35.58 2.50 o -8 3 1 47.39 40.92 5.19 o -7 3 1 64.54 61.40 2.82 o -6 3 1 67.07 75.65 2.91 o -5 3 1 25.79 21.41 1.41 o -4 3 1 76.07 77.80 2.11 o -3 3 1 52.66 57.07 1.31 o -2 3 1 924.10 993.12 7.49 o -1 3 1 72.58 69.48 1.22 o 0 3 1 253.44 235.17 2.40 o 1 3 1 5.68 3.91 0.57 o 2 3 1 6.52 6.12 0.66 o 3 3 1 939.80 1000.50 8.39 o 4 3 1 8.05 6.05 0.95 o 5 3 1 32.04 30.53 2.03 o 6 3 1 7.80 8.45 1.21 o 7 3 1 148.05 149.15 3.42 o 8 3 1 152.69 146.68 3.58 o 9 3 1 2.66 1.31 1.31 o 10 3 1 24.95 25.61 1.95 o 11 3 1 0.13 -1.34 1.34 o 12 3 1 1.56 0.21 1.63 o -12 4 1 7.83 12.35 2.54 o -11 4 1 17.03 24.06 3.78 o -10 4 1 12.90 12.81 1.89 o -9 4 1 52.67 51.35 2.55 o -8 4 1 66.47 68.78 2.70 o -7 4 1 194.20 202.17 4.81 o -6 4 1 0.00 -1.02 1.02 o -5 4 1 2.20 2.59 1.11 o -4 4 1 28.34 29.47 1.79 o -3 4 1 16.76 19.13 1.96 o -2 4 1 541.32 552.59 5.39 o -1 4 1 0.58 -0.37 0.56 o 0 4 1 4.63 3.40 0.66 o 1 4 1 5.92 6.43 0.72 o 2 4 1 64.84 62.64 1.48 o 3 4 1 1.52 1.01 0.78 o 4 4 1 4.14 5.01 1.13 o 5 4 1 2.60 2.33 1.22 o 6 4 1 2.82 1.01 1.32 o 7 4 1 320.51 324.32 5.62 o 8 4 1 7.76 13.12 1.77 o 9 4 1 19.49 19.29 2.04 o 10 4 1 3.65 1.92 2.73 o 11 4 1 9.94 11.93 2.63 o -10 5 1 0.08 0.15 1.70 o -9 5 1 6.60 4.68 1.88 o -8 5 1 1.68 1.21 1.56 o -7 5 1 0.08 0.19 1.43 o -6 5 1 23.77 24.93 2.02 o -5 5 1 0.22 -1.18 1.18 o -4 5 1 6.96 7.95 1.43 o -3 5 1 15.86 14.92 1.59 o -2 5 1 334.12 329.98 4.54 o -1 5 1 29.70 26.40 1.41 o 0 5 1 8.60 8.02 1.22 o 1 5 1 28.98 24.83 1.51 o 2 5 1 129.45 124.39 2.62 o 3 5 1 17.82 20.38 1.40 o 4 5 1 0.00 -0.65 1.18 o 5 5 1 0.12 -1.19 1.19 o 6 5 1 15.76 15.02 1.89 o 7 5 1 35.74 33.23 2.86 o 8 5 1 0.14 -2.92 2.92 o 9 5 1 3.66 1.77 1.98 o 10 5 1 0.45 1.99 3.31 o -8 6 1 1.29 2.84 3.46 o -7 6 1 11.96 9.23 2.41 o -6 6 1 0.26 1.51 1.73 o -5 6 1 12.40 17.03 1.98 o -4 6 1 1.97 4.33 1.87 o -3 6 1 4.34 2.93 1.71 o -2 6 1 106.82 107.67 3.07 o -1 6 1 13.97 15.35 2.17 o 0 6 1 129.40 132.28 3.98 o 1 6 1 42.53 48.50 2.66 o 2 6 1 20.80 25.75 1.67 o 3 6 1 6.39 6.41 1.57 o 4 6 1 12.05 12.49 3.02 o 5 6 1 1.76 -1.10 1.91 o 6 6 1 10.26 8.99 2.42 o 7 6 1 5.86 2.65 6.09 o -3 7 1 0.61 -0.53 2.91 o -2 7 1 0.54 7.07 2.88 o -1 7 1 4.32 4.78 2.58 o 0 7 1 1.31 0.19 2.58 o 1 7 1 0.00 -0.24 2.65 o 2 7 1 4.90 7.82 3.18 o -14 0 2 1.07 -0.06 1.81 o -12 0 2 4.66 0.58 1.92 o -11 0 2 4.63 5.45 2.44 o -10 0 2 5.93 5.73 2.59 o -9 0 2 292.53 289.43 5.68 o -8 0 2 186.24 176.82 3.99 o -7 0 2 53.09 61.19 2.42 o -6 0 2 28.73 24.24 1.47 o -5 0 2 0.89 -0.62 0.77 o -4 0 2 4.18 5.21 0.81 o -3 0 2 1761.62 1693.67 29.60 o -2 0 2 1320.60 1432.10 17.35 o -1 0 2 803.49 767.32 13.88 o 0 0 2 497.11 464.37 8.63 o 1 0 2 6863.47 6373.42 112.40 o 2 0 2 78.45 76.07 2.28 o 3 0 2 1326.24 1298.49 23.02 o 4 0 2 761.63 792.42 14.82 o 5 0 2 3352.36 4056.34 69.47 o 6 0 2 485.47 515.73 10.79 o 7 0 2 6.32 0.79 1.56 o 8 0 2 13.23 14.46 1.69 o 9 0 2 14.43 11.37 1.80 o 10 0 2 257.17 232.54 7.37 o 11 0 2 3.97 4.49 2.41 o 12 0 2 0.23 1.71 1.81 o 13 0 2 1.55 -0.06 1.77 o -14 1 2 0.65 -0.07 1.43 o -13 1 2 1.75 1.24 1.48 o -12 1 2 5.33 6.08 1.44 o -11 1 2 231.84 219.77 7.62 o -10 1 2 45.02 41.93 2.16 o -9 1 2 20.80 24.94 1.83 o -8 1 2 73.36 70.64 2.01 o -7 1 2 195.57 186.96 3.09 o -6 1 2 585.34 639.73 7.32 o -5 1 2 8.44 10.04 0.80 o -4 1 2 711.38 707.12 7.69 o -3 1 2 166.85 172.64 3.17 o -2 1 2 3614.20 3440.81 34.34 o -1 1 2 0.99 0.25 0.41 o 0 1 2 704.56 720.46 6.45 o 1 1 2 260.28 270.68 2.81 o 2 1 2 14.73 15.78 0.96 o 3 1 2 20.90 19.70 0.71 o 4 1 2 22.21 23.16 0.94 o 5 1 2 534.96 605.74 8.25 o 6 1 2 5.12 2.84 0.78 o 7 1 2 11.70 12.84 1.14 o 8 1 2 105.51 110.94 3.33 o 9 1 2 0.88 0.54 1.36 o 10 1 2 107.70 81.27 3.25 o 11 1 2 8.21 9.48 1.89 o 12 1 2 0.79 -1.03 1.14 o 13 1 2 0.01 1.68 1.58 o -13 2 2 0.00 0.36 1.39 o -12 2 2 12.09 9.98 1.64 o -11 2 2 84.68 89.75 3.74 o -10 2 2 20.27 20.23 2.61 o -9 2 2 246.91 230.77 5.52 o -8 2 2 26.09 23.96 2.24 o -7 2 2 6.10 7.01 1.49 o -6 2 2 54.19 66.01 2.45 o -5 2 2 0.21 -0.26 0.91 o -4 2 2 1691.20 1790.48 22.39 o -3 2 2 169.55 152.14 3.23 o -2 2 2 56.63 54.13 1.31 o -1 2 2 54.59 46.31 0.85 o 0 2 2 297.43 265.35 2.37 o 1 2 2 2206.40 2144.63 16.27 o 2 2 2 66.61 66.44 1.15 o 3 2 2 73.26 77.54 1.27 o 4 2 2 78.20 78.68 1.46 o 5 2 2 138.18 142.31 2.13 o 6 2 2 83.62 82.83 2.16 o 7 2 2 120.46 115.47 3.38 o 8 2 2 111.75 113.25 4.15 o 9 2 2 46.92 51.80 2.65 o 10 2 2 27.03 34.45 2.46 o 11 2 2 0.01 -0.99 1.53 o 12 2 2 0.01 -1.63 1.63 o 13 2 2 1.00 -2.37 2.37 o -13 3 2 13.32 21.61 5.29 o -12 3 2 10.79 13.95 2.40 o -11 3 2 0.06 1.42 1.76 o -10 3 2 1.11 -0.37 1.74 o -9 3 2 0.81 1.36 1.61 o -8 3 2 10.48 9.78 2.04 o -7 3 2 0.09 -1.88 1.88 o -6 3 2 2.14 3.26 1.64 o -5 3 2 5.45 6.73 1.43 o -4 3 2 166.51 171.51 3.16 o -3 3 2 17.32 14.48 0.88 o -2 3 2 426.82 416.37 3.67 o -1 3 2 0.73 0.17 0.43 o 0 3 2 15.21 12.77 0.67 o 1 3 2 558.16 566.85 4.65 o 2 3 2 131.34 134.13 1.92 o 3 3 2 649.10 669.84 7.75 o 4 3 2 21.55 27.18 1.07 o 5 3 2 1.56 1.35 0.88 o 6 3 2 70.47 67.52 2.28 o 7 3 2 88.10 81.51 2.59 o 8 3 2 4.19 7.09 2.72 o 9 3 2 31.20 31.92 1.97 o 10 3 2 6.35 7.50 1.67 o 11 3 2 0.00 -1.65 1.65 o 12 3 2 1.07 -1.17 2.08 o -12 4 2 1.67 3.95 1.92 o -11 4 2 1.34 0.72 1.62 o -10 4 2 5.79 7.74 2.14 o -9 4 2 88.00 102.56 3.27 o -8 4 2 70.26 67.26 2.72 o -7 4 2 9.45 11.93 1.69 o -6 4 2 1.81 -0.56 1.79 o -5 4 2 9.63 8.47 1.28 o -4 4 2 67.80 63.40 2.21 o -3 4 2 209.70 195.42 3.63 o -2 4 2 14.51 18.07 1.04 o -1 4 2 7.49 6.47 0.73 o 0 4 2 26.30 23.61 0.95 o 1 4 2 7.83 6.97 0.70 o 2 4 2 0.79 1.02 0.66 o 3 4 2 83.41 83.65 1.99 o 4 4 2 0.67 1.16 1.01 o 5 4 2 48.63 48.01 2.12 o 6 4 2 19.72 21.56 1.87 o 7 4 2 2.69 4.00 1.42 o 8 4 2 103.46 96.77 5.24 o 9 4 2 0.96 -0.04 1.74 o 10 4 2 0.23 0.08 2.01 o 11 4 2 6.48 9.92 2.57 o -10 5 2 1.54 0.24 2.26 o -9 5 2 28.60 27.30 2.44 o -8 5 2 9.87 9.09 1.73 o -7 5 2 0.09 -1.27 1.27 o -6 5 2 0.84 -1.22 1.22 o -5 5 2 1.32 2.23 1.38 o -4 5 2 10.84 9.80 1.59 o -3 5 2 5.27 7.07 1.35 o -2 5 2 27.31 26.02 1.34 o -1 5 2 145.42 142.44 2.77 o 0 5 2 35.97 35.42 1.41 o 1 5 2 37.60 39.86 1.66 o 2 5 2 8.21 10.16 1.55 o 3 5 2 1.38 0.52 0.94 o 4 5 2 6.79 4.95 1.29 o 5 5 2 0.01 -1.63 1.63 o 6 5 2 7.59 7.01 2.23 o 7 5 2 14.23 11.46 2.31 o 8 5 2 1.03 -0.94 1.98 o 9 5 2 8.56 6.02 2.91 o -8 6 2 0.47 -1.21 2.11 o -7 6 2 0.02 -1.60 1.65 o -6 6 2 1.36 -1.46 2.22 o -5 6 2 2.13 1.62 1.83 o -4 6 2 15.44 21.31 3.43 o -3 6 2 14.13 15.05 2.11 o -2 6 2 21.41 25.78 1.95 o -1 6 2 0.34 1.09 2.29 o 0 6 2 21.82 27.64 1.98 o 1 6 2 30.96 31.19 2.42 o 2 6 2 0.16 -1.18 1.55 o 3 6 2 9.11 8.11 1.68 o 4 6 2 0.07 0.23 1.82 o 5 6 2 4.89 4.16 2.10 o 6 6 2 0.09 -1.81 1.81 o 7 6 2 0.05 -2.05 2.90 o -3 7 2 0.24 4.25 3.18 o -2 7 2 0.70 1.77 2.65 o -1 7 2 0.02 1.47 2.78 o 0 7 2 0.31 2.18 2.58 o 1 7 2 18.89 20.74 3.61 o 2 7 2 2.84 0.81 2.73 o 3 7 2 0.29 -1.73 2.60 o -14 1 3 0.83 0.55 1.51 o -13 1 3 0.18 -1.34 1.61 o -12 1 3 4.08 4.51 1.71 o -11 1 3 25.68 27.41 1.93 o -10 1 3 117.87 117.51 3.19 o -9 1 3 60.84 55.63 2.20 o -8 1 3 14.28 13.25 1.07 o -7 1 3 110.22 117.80 2.33 o -6 1 3 961.07 1002.37 10.81 o -5 1 3 0.13 -0.17 0.47 o -4 1 3 74.07 66.87 1.46 o -3 1 3 502.85 538.28 5.96 o -2 1 3 40.66 51.60 1.11 o -1 1 3 19516.10 18730.69 178.41 o 0 1 3 1131.04 1150.34 10.98 o 1 1 3 1862.32 1835.75 21.84 o 2 1 3 58.12 56.04 1.10 o 3 1 3 0.12 0.15 0.38 o 4 1 3 408.91 444.25 4.55 o 5 1 3 101.28 100.34 1.98 o 6 1 3 0.54 1.89 0.94 o 7 1 3 39.69 37.48 1.53 o 8 1 3 70.63 71.20 2.15 o 9 1 3 3.11 4.57 1.58 o 10 1 3 137.88 132.00 4.13 o 11 1 3 0.93 0.57 1.56 o 12 1 3 5.99 2.69 1.35 o 13 1 3 9.74 8.73 4.04 o -13 2 3 1.64 0.29 1.45 o -12 2 3 0.23 -1.31 1.31 o -11 2 3 18.75 14.01 1.80 o -10 2 3 5.87 2.10 1.57 o -9 2 3 0.05 -2.11 2.11 o -8 2 3 28.69 25.00 2.23 o -7 2 3 75.62 76.12 2.87 o -6 2 3 372.97 343.34 6.13 o -5 2 3 51.94 56.70 2.27 o -4 2 3 279.30 278.42 5.00 o -3 2 3 343.45 343.91 5.58 o -2 2 3 248.24 238.39 4.79 o -1 2 3 1482.32 1499.90 11.62 o 0 2 3 0.98 0.08 0.73 o 1 2 3 1075.43 1186.06 9.41 o 2 2 3 51.84 48.54 1.01 o 3 2 3 115.96 124.74 1.84 o 4 2 3 16.74 18.32 1.01 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