#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218958.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_2218958_Fobs loop_ _publ_author_name 'Meng, Tuan-Jie' 'Qin, Xiao-Qiang' 'Zhao, Wen-Xian' 'Huang, Xian-Qiang' 'Wei, Guo-Dong' _publ_section_title ; 1,1'-[o-Phenylenebis(nitrilomethylidyne)]di-2-naphthol ethanol hemisolvate ; _journal_coeditor_code CV2421 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1520 _journal_volume 64 _journal_year 2008 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.9558 _cell_length_b 12.4742 _cell_length_c 18.1889 _exptl_crystal_F_000 1848.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file cv2421Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080330a in Pna2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 258.25 _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' 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 0 404.07 363.38 29.72 o 4 0 0 6359.28 6349.03 135.09 o 6 0 0 283.16 341.77 68.89 o 8 0 0 39.35 52.68 56.74 o 10 0 0 0.06 -36.47 60.79 o 12 0 0 164.25 202.63 78.35 o 14 0 0 54.90 -8.11 68.89 o 16 0 0 369.20 330.96 86.45 o 18 0 0 1.57 84.05 92.53 o 1 1 0 1559.29 1593.12 32.27 o 2 1 0 2.05 5.06 17.30 o 4 1 0 3125.96 3158.36 128.96 o 5 1 0 13.91 -12.08 48.63 o 6 1 0 3137.44 2958.38 169.71 o 7 1 0 79.96 36.19 45.28 o 8 1 0 0.00 15.43 30.30 o 9 1 0 374.83 358.68 46.32 o 10 1 0 891.96 901.87 57.01 o 11 1 0 62.19 19.96 36.63 o 12 1 0 240.83 216.20 47.35 o 13 1 0 856.58 828.83 62.69 o 14 1 0 60.08 16.83 46.68 o 15 1 0 16.20 -7.23 50.91 o 16 1 0 65.76 34.83 54.73 o 17 1 0 24.55 -2.57 45.08 o 18 1 0 0.11 -20.52 79.18 o 19 1 0 111.19 242.95 386.35 o 20 1 0 74.47 63.64 81.44 o 21 1 0 2.16 283.68 144.54 o 22 1 0 2.39 530.33 255.31 o 1 2 0 1057.76 995.34 49.73 o 2 2 0 18.02 -2.59 23.01 o 3 2 0 941.65 940.99 59.66 o 4 2 0 213.83 250.67 94.59 o 5 2 0 413.27 368.70 55.06 o 6 2 0 825.84 849.01 42.75 o 7 2 0 9.66 1.90 32.08 o 8 2 0 1.20 -13.52 29.00 o 9 2 0 600.76 585.39 54.24 o 10 2 0 1206.22 1196.82 63.35 o 11 2 0 24.74 9.69 35.50 o 12 2 0 77.97 99.60 41.14 o 13 2 0 1.74 -22.08 45.33 o 14 2 0 71.08 44.69 50.93 o 15 2 0 186.50 219.79 56.86 o 16 2 0 337.76 346.63 85.57 o 17 2 0 59.52 87.14 87.82 o 18 2 0 7.66 35.57 110.09 o 19 2 0 16.24 120.23 108.07 o 20 2 0 449.58 477.73 94.43 o 21 2 0 35.00 58.18 109.42 o 22 2 0 1.73 45.62 86.95 o 23 2 0 8.93 341.77 162.10 o 1 3 0 22.88 -0.60 30.05 o 2 3 0 0.93 -39.85 70.58 o 3 3 0 5448.85 5013.40 215.56 o 4 3 0 4374.37 4282.87 61.98 o 5 3 0 14.48 9.00 28.15 o 6 3 0 2537.06 2491.72 119.89 o 7 3 0 30.43 10.64 31.49 o 8 3 0 0.14 20.20 35.31 o 9 3 0 2105.13 2157.73 105.61 o 10 3 0 8259.06 8961.08 275.22 o 11 3 0 224.31 232.40 45.92 o 12 3 0 44.86 10.07 42.68 o 13 3 0 517.50 480.33 61.09 o 14 3 0 4.81 -30.11 90.51 o 15 3 0 2.19 -4.62 114.82 o 16 3 0 198.49 326.05 151.30 o 17 3 0 158.95 173.33 83.22 o 18 3 0 34.63 75.04 76.08 o 19 3 0 197.21 191.35 104.94 o 20 3 0 130.50 57.15 84.37 o 21 3 0 0.04 -37.22 145.89 o 22 3 0 4.10 -42.78 64.04 o 23 3 0 0.14 56.68 112.80 o 0 4 0 1689.38 1584.59 97.26 o 1 4 0 285.41 283.59 24.55 o 2 4 0 182.90 184.82 28.61 o 3 4 0 282.02 209.02 51.47 o 4 4 0 2872.84 2843.34 67.07 o 5 4 0 532.52 502.27 32.17 o 6 4 0 1312.28 1314.05 49.72 o 7 4 0 211.01 202.51 33.46 o 8 4 0 0.02 -26.54 36.07 o 9 4 0 1.56 25.43 39.01 o 10 4 0 52.90 45.66 41.78 o 11 4 0 330.95 374.80 50.38 o 12 4 0 285.37 198.72 73.40 o 13 4 0 45.93 83.03 69.12 o 14 4 0 0.39 28.81 74.38 o 15 4 0 9.57 97.71 99.82 o 16 4 0 805.46 770.53 158.73 o 17 4 0 15.60 -11.75 68.99 o 18 4 0 5.76 163.07 83.96 o 19 4 0 93.06 79.21 93.79 o 20 4 0 1.32 -25.84 91.86 o 21 4 0 0.02 -15.97 68.53 o 22 4 0 1.94 35.77 99.96 o 1 5 0 62.05 28.18 22.55 o 2 5 0 43.47 17.40 21.37 o 3 5 0 1236.40 1269.92 43.86 o 4 5 0 6.31 -4.09 24.52 o 5 5 0 527.72 519.87 35.49 o 6 5 0 3233.32 3269.07 99.05 o 7 5 0 31.79 19.67 34.12 o 8 5 0 28.73 -1.85 31.76 o 9 5 0 3.85 -19.75 36.29 o 10 5 0 0.30 0.60 61.56 o 11 5 0 14.41 16.73 70.02 o 12 5 0 5.87 37.03 70.65 o 13 5 0 2.86 76.20 86.31 o 14 5 0 7.44 91.87 98.05 o 15 5 0 1.18 -55.49 74.17 o 16 5 0 227.45 198.42 83.86 o 17 5 0 215.56 149.72 79.55 o 18 5 0 7.24 -36.41 91.53 o 19 5 0 13.76 -11.11 74.14 o 20 5 0 35.50 -46.68 68.65 o 21 5 0 0.86 88.99 96.78 o 22 5 0 8.11 -36.12 76.33 o 0 6 0 584.32 517.46 64.34 o 1 6 0 161.24 140.47 25.64 o 2 6 0 20.40 14.89 23.38 o 3 6 0 1019.71 1071.30 49.85 o 4 6 0 2.77 11.09 26.35 o 5 6 0 69.64 47.06 26.97 o 7 6 0 18.74 -1.49 25.24 o 8 6 0 0.17 -5.27 45.11 o 9 6 0 0.54 -46.32 84.47 o 10 6 0 1.96 -42.88 64.73 o 11 6 0 37.06 52.43 86.97 o 12 6 0 36.99 58.29 73.92 o 13 6 0 135.21 158.19 87.34 o 14 6 0 3.43 -48.97 86.88 o 15 6 0 7.09 -83.03 108.07 o 16 6 0 17.31 -24.20 74.41 o 17 6 0 0.36 19.56 101.99 o 18 6 0 11.99 -32.24 114.15 o 19 6 0 49.75 -35.15 124.95 o 20 6 0 0.65 -16.37 81.73 o 21 6 0 2.35 19.35 102.67 o 1 7 0 26.02 -4.98 24.34 o 2 7 0 4.31 -10.32 22.25 o 3 7 0 159.81 150.44 24.50 o 4 7 0 7.95 -11.93 27.57 o 5 7 0 2.09 -9.21 30.85 o 6 7 0 67.04 86.89 30.07 o 7 7 0 2076.42 2089.84 103.05 o 8 7 0 0.15 -54.21 51.11 o 9 7 0 1.55 51.20 50.37 o 10 7 0 930.99 825.57 110.12 o 11 7 0 10.89 59.71 92.69 o 12 7 0 32.11 107.67 82.74 o 13 7 0 9.97 -38.20 85.82 o 14 7 0 36.57 5.43 73.94 o 15 7 0 10.09 14.67 78.95 o 16 7 0 4.14 -99.92 108.74 o 17 7 0 1.39 -10.96 71.73 o 18 7 0 6.40 -71.87 144.54 o 19 7 0 23.80 -47.21 157.37 o 20 7 0 0.02 -58.31 73.62 o 0 8 0 626.69 612.13 48.64 o 1 8 0 24.01 52.94 43.47 o 2 8 0 108.57 40.97 44.31 o 3 8 0 159.12 188.62 37.63 o 4 8 0 96.00 106.18 31.19 o 5 8 0 31.45 9.59 45.12 o 6 8 0 824.03 756.24 72.28 o 7 8 0 2300.35 2153.30 99.90 o 8 8 0 112.67 42.55 57.07 o 9 8 0 138.81 140.94 63.38 o 10 8 0 189.84 230.79 67.96 o 11 8 0 5.83 -34.00 71.90 o 12 8 0 0.89 -18.41 69.95 o 13 8 0 7.58 -125.97 162.78 o 14 8 0 32.83 22.75 68.18 o 15 8 0 31.49 -25.71 71.73 o 16 8 0 20.52 21.71 102.67 o 17 8 0 24.20 -50.08 114.15 o 18 8 0 2.23 15.10 82.74 o 19 8 0 1.55 -25.36 151.30 o 1 9 0 192.48 217.16 49.38 o 2 9 0 81.08 62.63 30.80 o 3 9 0 414.94 407.18 44.09 o 4 9 0 290.37 270.19 71.32 o 5 9 0 9.32 -40.45 49.43 o 6 9 0 122.27 85.34 64.80 o 7 9 0 3.44 -41.00 49.98 o 8 9 0 45.98 -1.34 51.90 o 9 9 0 193.48 196.34 101.04 o 10 9 0 3.33 7.48 57.61 o 11 9 0 1.07 -24.45 59.00 o 12 9 0 19.72 4.93 70.88 o 13 9 0 1.30 -46.46 64.86 o 14 9 0 9.85 70.94 85.37 o 15 9 0 1.36 -74.06 79.03 o 16 9 0 2.23 -75.98 110.77 o 17 9 0 16.88 -45.00 78.35 o 18 9 0 0.62 -32.53 93.21 o 0 10 0 3.76 18.05 55.24 o 1 10 0 31.64 -27.02 33.63 o 2 10 0 50.23 10.36 55.10 o 3 10 0 307.46 268.94 65.66 o 4 10 0 1.04 -19.62 55.42 o 5 10 0 85.10 143.18 85.01 o 6 10 0 2.11 14.13 51.23 o 7 10 0 4.95 53.05 62.49 o 8 10 0 90.12 43.94 51.50 o 9 10 0 101.45 52.79 68.80 o 10 10 0 18.89 -14.14 49.15 o 11 10 0 0.65 -26.84 49.28 o 12 10 0 0.04 68.34 81.33 o 13 10 0 35.12 -12.62 72.95 o 14 10 0 1.47 5.99 64.16 o 15 10 0 1.54 -34.35 253.96 o 16 10 0 17.08 -86.68 260.04 o 17 10 0 23.61 -80.30 131.03 o 1 11 0 1.88 -11.57 53.50 o 2 11 0 261.05 276.53 61.65 o 3 11 0 519.55 428.01 106.71 o 4 11 0 279.97 294.69 166.89 o 5 11 0 54.73 115.89 61.03 o 7 11 0 288.50 318.06 77.83 o 8 11 0 5.42 28.69 57.07 o 9 11 0 60.52 86.92 55.42 o 10 11 0 14.32 89.71 53.04 o 11 11 0 24.19 96.43 109.41 o 12 11 0 0.54 6.96 63.51 o 13 11 0 191.41 55.36 72.76 o 14 11 0 31.39 -56.91 268.15 o 15 11 0 0.04 -42.38 151.97 o 0 12 0 1.97 132.38 124.28 o 1 12 0 78.70 220.19 90.37 o 2 12 0 100.54 168.94 55.45 o 3 12 0 319.46 344.21 90.49 o 4 12 0 291.13 250.86 63.77 o 5 12 0 136.66 109.56 70.02 o 6 12 0 62.75 112.65 96.35 o 7 12 0 38.98 122.22 60.11 o 8 12 0 10.97 33.12 56.25 o 9 12 0 8.65 -13.51 55.17 o 10 12 0 30.76 71.41 66.27 o 11 12 0 3.45 59.41 70.68 o 12 12 0 9.41 34.33 53.80 o 13 12 0 0.55 -24.13 47.35 o 1 13 0 184.23 394.84 101.99 o 3 13 0 33.42 244.19 97.94 o 4 13 0 12.66 70.85 67.64 o 5 13 0 1.05 62.55 44.73 o 6 13 0 71.48 122.52 68.55 o 7 13 0 17.26 125.10 58.22 o 8 13 0 0.35 74.33 118.13 o 9 13 0 3.72 71.72 67.79 o 10 13 0 0.93 55.79 89.57 o 11 13 0 2.50 22.51 50.84 o 0 14 0 10.44 279.63 126.98 o 2 14 0 9.37 348.03 164.80 o 5 14 0 10.15 214.95 102.19 o 6 14 0 2.08 113.40 71.02 o 7 14 0 124.70 142.49 74.99 o 2 0 1 4117.99 3987.19 274.90 o 4 0 1 12553.66 13556.20 561.28 o 6 0 1 931.22 938.85 57.29 o 8 0 1 897.35 809.44 54.62 o 10 0 1 74.98 62.30 39.27 o 12 0 1 19.03 15.65 40.89 o 14 0 1 69.08 98.17 60.11 o 16 0 1 0.95 36.47 79.70 o 18 0 1 0.18 74.63 66.94 o 0 1 1 1880.51 1839.74 25.38 o 1 1 1 8637.59 8272.72 118.26 o 2 1 1 1322.55 1221.24 27.72 o 3 1 1 917.70 880.74 26.70 o 4 1 1 3693.07 3691.06 54.17 o 5 1 1 9997.00 10224.99 244.02 o 6 1 1 1263.54 1277.63 49.44 o 7 1 1 376.21 387.08 27.02 o 8 1 1 507.08 466.58 37.44 o 9 1 1 154.58 143.94 24.56 o 10 1 1 222.58 218.53 29.60 o 11 1 1 1030.32 1066.00 43.88 o 12 1 1 767.05 730.97 42.41 o 13 1 1 22.11 46.06 46.01 o 14 1 1 318.28 316.15 37.74 o 15 1 1 54.56 15.86 34.77 o 16 1 1 47.52 2.54 38.42 o 17 1 1 25.02 -0.28 41.72 o 18 1 1 11.42 73.21 40.63 o 19 1 1 6.25 54.50 53.53 o 20 1 1 48.29 132.15 80.53 o 21 1 1 307.23 528.41 91.71 o 1 2 1 527.36 541.44 16.47 o 2 2 1 5122.95 5017.09 107.80 o 3 2 1 1316.58 1291.40 62.95 o 4 2 1 7373.51 7377.34 143.01 o 5 2 1 6838.00 6714.40 62.87 o 6 2 1 814.73 760.18 29.85 o 7 2 1 265.39 255.17 25.74 o 8 2 1 94.99 71.65 23.45 o 9 2 1 520.40 533.05 32.59 o 10 2 1 77.11 50.74 26.23 o 11 2 1 1708.37 1626.40 50.60 o 12 2 1 245.70 236.21 33.14 o 13 2 1 488.12 511.72 39.47 o 14 2 1 87.87 53.05 34.66 o 15 2 1 276.07 295.03 35.46 o 16 2 1 25.27 15.35 42.41 o 17 2 1 101.08 151.12 63.17 o 18 2 1 15.53 18.61 54.79 o 19 2 1 21.29 130.30 59.71 o 20 2 1 92.13 169.59 76.43 o 21 2 1 150.63 171.07 58.70 o 22 2 1 3.31 155.10 80.66 o 23 2 1 5.67 310.67 174.26 o 0 3 1 11559.04 11389.07 170.48 o 1 3 1 3422.26 3217.44 102.38 o 2 3 1 3356.12 2999.11 41.05 o 3 3 1 69.94 56.48 46.70 o 4 3 1 4226.53 4106.02 102.69 o 5 3 1 692.60 738.98 34.68 o 6 3 1 432.18 418.07 27.32 o 7 3 1 150.03 156.67 25.36 o 8 3 1 365.32 376.36 29.37 o 9 3 1 1780.30 1780.85 46.79 o 10 3 1 682.54 739.05 44.45 o 11 3 1 595.35 571.43 37.73 o 12 3 1 475.31 473.18 37.56 o 13 3 1 133.43 119.97 33.13 o 14 3 1 26.88 4.43 43.22 o 15 3 1 99.52 102.81 56.33 o 16 3 1 12.90 43.68 65.32 o 17 3 1 106.04 154.40 54.87 o 18 3 1 195.03 246.56 62.80 o 19 3 1 21.93 -34.25 50.59 o 20 3 1 20.73 81.96 57.45 o 21 3 1 44.96 43.37 54.87 o 22 3 1 14.26 63.60 52.63 o 23 3 1 20.39 88.12 82.18 o 1 4 1 233.99 242.95 18.89 o 2 4 1 2047.36 1932.30 35.69 o 3 4 1 241.95 224.59 18.64 o 4 4 1 1225.32 1188.42 56.04 o 5 4 1 2378.45 2468.96 47.74 o 6 4 1 2178.59 2251.58 48.63 o 7 4 1 229.96 229.87 21.27 o 8 4 1 166.54 207.26 28.75 o 9 4 1 375.40 424.84 48.83 o 10 4 1 225.55 181.40 32.26 o 11 4 1 1078.41 1073.43 45.03 o 12 4 1 485.85 495.89 49.94 o 13 4 1 144.89 150.77 56.13 o 14 4 1 100.06 43.38 56.75 o 15 4 1 237.69 214.72 67.32 o 16 4 1 35.12 11.67 60.23 o 17 4 1 90.99 40.73 55.29 o 18 4 1 17.11 3.60 62.52 o 19 4 1 13.04 -21.52 53.69 o 20 4 1 2.08 -16.77 56.58 o 21 4 1 28.53 51.96 51.42 o 22 4 1 12.51 -32.75 55.96 o 0 5 1 654.19 666.15 33.96 o 1 5 1 936.68 894.83 23.62 o 2 5 1 540.29 546.83 18.24 o 3 5 1 532.26 498.24 21.24 o 4 5 1 222.19 195.62 23.26 o 5 5 1 6924.86 6960.40 71.78 o 6 5 1 873.25 925.87 37.50 o 7 5 1 433.56 428.88 32.30 o 8 5 1 313.30 296.45 36.37 o 9 5 1 390.13 409.62 41.24 o 10 5 1 69.42 90.91 41.05 o 11 5 1 19.97 -15.61 42.84 o 12 5 1 14.36 43.82 52.61 o 13 5 1 27.15 48.29 51.73 o 14 5 1 61.60 43.14 53.27 o 15 5 1 79.50 124.25 76.82 o 16 5 1 120.35 391.82 247.45 o 17 5 1 123.57 59.40 57.45 o 18 5 1 12.10 -28.07 49.74 o 19 5 1 19.49 -9.99 56.17 o 20 5 1 7.03 -68.31 45.54 o 21 5 1 4.65 2.84 58.61 o 22 5 1 0.27 20.56 84.51 o 1 6 1 239.43 264.01 20.02 o 2 6 1 1421.13 1449.21 29.43 o 3 6 1 36.51 61.00 19.57 o 4 6 1 222.86 213.38 21.62 o 5 6 1 1732.62 1666.27 44.17 o 6 6 1 314.99 302.89 37.96 o 7 6 1 15.12 -3.53 24.50 o 8 6 1 98.04 128.72 29.95 o 9 6 1 54.47 54.03 35.79 o 10 6 1 34.07 19.73 46.72 o 11 6 1 759.41 797.43 69.64 o 12 6 1 31.17 18.05 49.27 o 13 6 1 6.14 20.25 53.07 o 14 6 1 44.52 9.06 54.95 o 15 6 1 65.49 28.45 57.70 o 16 6 1 33.29 10.12 56.67 o 17 6 1 1.92 -3.24 57.00 o 18 6 1 21.92 2.66 57.51 o 19 6 1 19.36 -25.80 49.43 o 20 6 1 12.72 20.03 47.64 o 21 6 1 5.20 -35.28 53.31 o 0 7 1 64.05 58.59 29.95 o 1 7 1 72.90 47.02 16.44 o 2 7 1 172.41 186.14 18.29 o 3 7 1 117.70 152.89 23.52 o 4 7 1 341.84 307.97 32.19 o 5 7 1 81.12 112.48 27.50 o 6 7 1 117.98 113.87 25.99 o 7 7 1 262.56 252.46 47.02 o 8 7 1 766.57 737.93 51.40 o 9 7 1 89.66 71.10 42.25 o 10 7 1 153.24 59.50 46.52 o 11 7 1 47.09 45.66 54.20 o 12 7 1 2.85 8.95 49.75 o 13 7 1 21.23 77.89 61.30 o 14 7 1 114.89 197.88 111.52 o 15 7 1 45.62 -8.74 60.71 o 16 7 1 11.86 -3.16 49.43 o 17 7 1 4.43 -49.82 71.56 o 18 7 1 3.48 -83.11 85.21 o 19 7 1 2.03 -81.09 54.06 o 20 7 1 10.73 -25.27 43.78 o 1 8 1 43.96 19.56 14.78 o 2 8 1 292.38 282.92 23.29 o 3 8 1 147.32 140.83 20.34 o 4 8 1 34.02 25.03 22.30 o 5 8 1 3.50 5.33 34.81 o 6 8 1 417.22 417.49 46.09 o 7 8 1 301.36 312.58 47.65 o 8 8 1 4.97 55.14 42.16 o 9 8 1 26.06 619.83 269.58 o 10 8 1 123.00 104.63 43.91 o 11 8 1 9.95 59.02 52.45 o 12 8 1 82.18 43.76 54.85 o 13 8 1 73.41 0.79 55.10 o 14 8 1 220.07 114.53 56.89 o 15 8 1 128.36 75.93 61.42 o 16 8 1 0.85 -14.43 53.62 o 17 8 1 10.86 -65.54 63.95 o 18 8 1 17.26 -58.22 55.71 o 19 8 1 9.07 -50.47 44.46 o 0 9 1 67.01 29.41 36.32 o 1 9 1 97.65 59.45 23.93 o 2 9 1 10.03 -12.01 22.48 o 3 9 1 41.99 29.80 21.02 o 4 9 1 187.33 216.46 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