#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209713.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_2209713_Fobs loop_ _publ_author_name 'Xu, Xing-You' 'Xu, Tong-Tao' 'Ni, Shuai-Shuai' 'Gao, Jian' 'Wang, Da-Qi' _publ_section_title ; Bis{2-[1-(benzylimino)ethyl]-5-methoxyphenol}dichlorozinc(II) ; _journal_coeditor_code XU2055 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1548 _journal_page_last m1549 _journal_volume 62 _journal_year 2006 _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 97.928 _cell_angle_gamma 90.000 _cell_length_a 11.1785 _cell_length_b 16.0821 _cell_length_c 17.5549 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file xu2055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060505a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 329.86 _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 1 0 0 5481.33 5354.11 177.78 o 2 0 0 21550.07 21048.07 677.93 o 3 0 0 229.94 295.69 23.26 o 4 0 0 675.11 649.26 22.73 o 5 0 0 15321.33 16458.92 387.58 o 6 0 0 1411.15 1206.00 72.65 o 7 0 0 2534.03 2143.22 107.01 o 8 0 0 49.22 42.32 30.87 o 9 0 0 3.70 -19.06 31.05 o 10 0 0 34.00 7.25 42.85 o 11 0 0 53.96 12.88 49.39 o 12 0 0 460.25 525.65 115.32 o 13 0 0 31.91 17.89 56.99 o 1 1 0 12614.25 12945.61 815.45 o 2 1 0 82.45 103.34 9.51 o 3 1 0 1632.48 1640.14 41.14 o 4 1 0 1865.05 1906.27 49.49 o 5 1 0 911.96 901.82 52.07 o 6 1 0 9833.69 9846.53 280.65 o 7 1 0 381.53 435.94 37.64 o 8 1 0 13.91 -4.88 20.14 o 9 1 0 42.55 45.72 25.89 o 10 1 0 522.26 569.57 52.59 o 11 1 0 344.70 350.01 49.24 o 12 1 0 0.05 -3.94 26.25 o 13 1 0 14.39 -2.41 31.72 o 0 2 0 370.76 335.67 21.20 o 1 2 0 933.10 988.24 27.83 o 2 2 0 1191.06 1226.78 55.48 o 3 2 0 4417.25 4760.87 72.63 o 4 2 0 1235.82 1184.67 33.48 o 5 2 0 2195.90 2249.65 60.54 o 6 2 0 221.06 292.84 21.43 o 7 2 0 524.72 540.58 26.61 o 8 2 0 50.48 36.13 22.59 o 9 2 0 246.41 244.59 35.73 o 10 2 0 2.37 0.50 28.39 o 11 2 0 319.83 287.03 39.58 o 12 2 0 94.25 136.08 37.77 o 13 2 0 5.26 -7.69 32.10 o 1 3 0 18470.49 18500.70 272.17 o 2 3 0 23.51 29.79 10.67 o 3 3 0 47.82 72.84 8.30 o 4 3 0 979.27 917.22 19.15 o 5 3 0 1557.10 1581.90 45.07 o 6 3 0 8075.56 7552.13 158.63 o 7 3 0 23.37 18.95 14.26 o 8 3 0 14.07 -20.17 21.12 o 9 3 0 60.41 59.90 26.92 o 10 3 0 158.95 192.58 37.85 o 11 3 0 1204.36 1247.17 78.25 o 12 3 0 536.63 563.85 55.26 o 13 3 0 76.59 123.60 40.42 o 0 4 0 41265.85 35726.83 821.65 o 1 4 0 135.10 130.71 11.11 o 2 4 0 2613.78 3017.56 141.76 o 3 4 0 1530.73 1443.49 67.13 o 4 4 0 1587.53 1896.09 48.38 o 5 4 0 14706.65 15389.70 283.52 o 6 4 0 2075.03 2349.07 63.67 o 7 4 0 1658.75 1590.16 50.08 o 8 4 0 38.90 34.94 24.57 o 9 4 0 153.99 179.52 34.48 o 10 4 0 106.11 111.14 28.81 o 11 4 0 79.39 99.64 60.57 o 12 4 0 209.37 157.85 39.07 o 13 4 0 263.31 215.27 44.22 o 1 5 0 1674.11 1871.62 37.32 o 2 5 0 134.41 166.69 17.06 o 3 5 0 217.01 227.68 16.70 o 4 5 0 315.01 346.72 20.72 o 5 5 0 0.51 -12.69 11.59 o 6 5 0 20.05 -0.63 13.91 o 7 5 0 0.67 -15.29 17.06 o 8 5 0 216.41 242.83 33.64 o 9 5 0 27.68 39.62 24.27 o 10 5 0 131.37 142.93 56.45 o 11 5 0 20.57 11.01 36.03 o 12 5 0 13.73 14.75 32.49 o 0 6 0 1251.53 1133.08 30.70 o 1 6 0 1280.24 1232.05 27.90 o 2 6 0 2557.33 2600.52 67.72 o 3 6 0 818.35 781.97 25.48 o 4 6 0 3435.32 3586.51 91.33 o 5 6 0 2413.62 2182.38 59.57 o 6 6 0 212.05 211.11 23.07 o 7 6 0 921.34 879.81 34.20 o 8 6 0 310.99 405.24 28.91 o 9 6 0 278.78 317.69 83.29 o 10 6 0 1092.18 1096.64 72.04 o 11 6 0 188.36 221.17 72.24 o 12 6 0 286.01 344.84 48.86 o 1 7 0 12255.20 12249.41 188.60 o 2 7 0 8.45 -7.46 7.78 o 3 7 0 204.11 200.61 16.32 o 4 7 0 815.04 795.75 28.11 o 5 7 0 1107.97 1072.28 34.70 o 6 7 0 5096.40 5049.76 123.70 o 7 7 0 461.21 481.95 30.43 o 8 7 0 392.43 426.49 32.38 o 9 7 0 2.25 -44.43 29.62 o 10 7 0 170.91 225.82 63.92 o 11 7 0 315.47 409.97 73.56 o 12 7 0 26.76 21.24 33.67 o 0 8 0 746.64 712.33 39.31 o 1 8 0 988.57 989.66 31.71 o 2 8 0 44.42 17.37 9.34 o 3 8 0 2574.56 2656.72 60.75 o 4 8 0 3.47 -15.53 10.35 o 5 8 0 728.39 694.78 29.27 o 6 8 0 5.81 -14.14 16.87 o 7 8 0 130.95 153.22 22.48 o 8 8 0 25.40 9.22 21.97 o 9 8 0 143.85 66.37 35.94 o 10 8 0 1.10 -21.52 34.14 o 11 8 0 5.89 32.48 42.25 o 12 8 0 71.60 125.11 55.04 o 1 9 0 1017.04 977.26 43.40 o 2 9 0 5084.28 5104.36 90.05 o 3 9 0 204.95 225.90 31.96 o 4 9 0 1290.79 1152.95 42.11 o 5 9 0 156.69 164.49 25.48 o 6 9 0 2959.87 2740.37 82.58 o 7 9 0 379.06 396.66 38.23 o 8 9 0 38.26 10.87 23.25 o 9 9 0 1.57 4.12 31.13 o 10 9 0 44.76 32.92 38.71 o 11 9 0 60.83 58.08 62.31 o 0 10 0 5070.60 4703.44 139.33 o 1 10 0 784.76 719.72 33.76 o 2 10 0 976.91 1030.12 31.72 o 3 10 0 472.64 422.10 27.66 o 4 10 0 2868.87 2740.15 66.82 o 5 10 0 1127.63 1098.22 39.40 o 6 10 0 228.54 194.45 30.01 o 7 10 0 1340.57 1330.78 57.49 o 8 10 0 225.29 149.04 30.54 o 9 10 0 28.83 -32.27 35.34 o 10 10 0 440.46 587.18 87.45 o 11 10 0 0.11 9.22 45.85 o 1 11 0 1614.43 1577.65 47.79 o 2 11 0 31.87 9.01 15.34 o 3 11 0 607.54 612.47 46.03 o 4 11 0 280.73 286.90 30.40 o 5 11 0 657.74 657.82 34.00 o 6 11 0 545.23 559.99 41.60 o 7 11 0 24.76 -2.82 22.64 o 8 11 0 5.42 -29.55 23.72 o 9 11 0 16.83 -42.18 40.12 o 10 11 0 0.75 -41.36 50.37 o 11 11 0 29.06 32.17 85.22 o 0 12 0 177.04 153.65 32.04 o 1 12 0 111.12 103.17 19.63 o 2 12 0 1006.64 927.12 37.72 o 3 12 0 776.95 711.99 43.48 o 4 12 0 2225.83 2128.88 77.13 o 5 12 0 242.02 236.77 32.76 o 6 12 0 316.32 326.66 48.10 o 7 12 0 419.57 403.26 52.47 o 8 12 0 135.67 121.29 64.06 o 9 12 0 238.29 253.46 77.83 o 10 12 0 126.81 122.48 75.86 o 1 13 0 3177.04 3011.50 79.59 o 2 13 0 2475.93 2440.38 67.50 o 3 13 0 2114.70 2087.77 72.86 o 4 13 0 617.35 661.46 46.01 o 5 13 0 20.66 24.52 23.39 o 6 13 0 632.30 730.74 65.45 o 7 13 0 304.68 250.61 46.48 o 8 13 0 11.17 -49.80 33.20 o 9 13 0 64.45 32.39 66.29 o 0 14 0 1066.35 1233.74 67.55 o 1 14 0 314.28 340.53 31.04 o 2 14 0 264.38 276.20 41.89 o 3 14 0 136.21 81.97 27.17 o 4 14 0 241.42 275.83 40.26 o 5 14 0 350.63 423.81 72.29 o 6 14 0 82.76 46.58 43.70 o 7 14 0 247.41 217.61 95.46 o 8 14 0 1.63 -48.37 32.25 o 9 14 0 29.95 17.54 71.93 o 1 15 0 1139.07 1066.42 49.10 o 2 15 0 28.44 27.27 22.56 o 3 15 0 80.71 86.77 29.31 o 4 15 0 6.16 -5.79 25.90 o 5 15 0 34.85 43.59 35.81 o 6 15 0 45.70 3.09 37.65 o 7 15 0 19.85 -8.37 45.85 o 8 15 0 11.30 11.63 41.83 o 0 16 0 133.20 122.75 40.06 o 1 16 0 267.50 347.64 35.26 o 2 16 0 355.75 357.36 43.67 o 3 16 0 240.83 175.90 35.45 o 4 16 0 356.13 423.28 49.70 o 5 16 0 442.57 449.97 60.95 o 6 16 0 186.07 81.18 41.43 o 7 16 0 209.71 216.31 54.83 o 1 17 0 239.37 256.58 70.77 o 2 17 0 362.42 316.86 56.45 o 3 17 0 171.19 136.64 35.25 o 4 17 0 135.13 117.78 37.49 o 5 17 0 86.42 71.28 45.49 o 6 17 0 455.85 528.37 66.74 o 0 18 0 67.01 -35.88 52.88 o 1 18 0 10.49 1.59 32.57 o 2 18 0 7.03 -37.39 30.36 o 3 18 0 3.09 -18.43 29.32 o 4 18 0 27.20 14.02 34.37 o 5 18 0 23.01 41.42 43.62 o 1 19 0 160.47 212.42 41.07 o 2 19 0 179.43 142.31 48.21 o -13 1 1 81.51 35.63 43.76 o -12 1 1 212.96 325.62 53.56 o -11 1 1 267.78 323.91 49.22 o -10 1 1 1.48 -35.65 24.05 o -9 1 1 166.09 163.99 40.04 o -8 1 1 271.01 301.73 67.86 o -7 1 1 2331.76 2146.65 76.58 o -6 1 1 13847.45 13047.70 396.63 o -5 1 1 461.37 439.45 19.29 o -4 1 1 756.49 691.03 26.11 o -3 1 1 9745.58 10647.02 205.81 o -2 1 1 20375.88 21005.18 485.02 o -1 1 1 19786.94 19288.18 364.80 o 0 1 1 95.32 94.51 4.36 o 1 1 1 18160.99 17991.98 348.74 o 2 1 1 200.03 231.96 23.35 o 3 1 1 1394.42 1476.13 29.89 o 4 1 1 4898.29 5201.38 91.63 o 5 1 1 631.01 617.54 18.00 o 6 1 1 11302.15 12020.35 238.35 o 7 1 1 510.84 605.08 39.51 o 8 1 1 677.10 632.44 43.46 o 9 1 1 27.57 -9.37 20.60 o 10 1 1 213.24 283.89 38.21 o 11 1 1 617.85 761.07 48.14 o 12 1 1 24.62 17.89 33.35 o 13 1 1 40.87 49.80 42.49 o -13 2 1 140.03 106.69 47.98 o -12 2 1 740.00 861.60 73.68 o -11 2 1 3.87 -18.90 47.37 o -10 2 1 436.58 573.01 53.07 o -9 2 1 208.45 185.85 48.98 o -8 2 1 360.80 351.28 47.64 o -7 2 1 4684.53 4817.63 113.08 o -6 2 1 583.05 482.63 25.01 o -5 2 1 9539.84 9441.14 352.87 o -4 2 1 1120.69 1100.65 47.71 o -3 2 1 185.83 225.18 10.43 o -2 2 1 68.06 88.07 7.38 o -1 2 1 709.82 674.58 18.45 o 0 2 1 72.95 144.23 11.21 o 1 2 1 1241.41 1329.21 24.04 o 2 2 1 15614.65 15185.78 200.83 o 3 2 1 3494.21 3545.46 64.42 o 4 2 1 1662.33 1716.82 35.80 o 5 2 1 8106.16 8589.05 217.77 o 6 2 1 195.37 191.00 18.55 o 7 2 1 2760.45 2780.87 70.47 o 8 2 1 151.71 118.34 28.72 o 9 2 1 78.47 108.82 48.11 o 10 2 1 1754.26 1765.53 59.11 o 11 2 1 59.67 51.94 30.91 o 12 2 1 290.99 279.13 54.32 o 13 2 1 5.53 0.94 33.91 o -13 3 1 1.82 -37.78 42.04 o -12 3 1 405.26 398.33 60.83 o -11 3 1 296.45 344.88 56.01 o -10 3 1 21.65 -8.45 51.31 o -9 3 1 62.47 1.69 26.20 o -8 3 1 133.08 153.55 52.97 o -7 3 1 483.30 454.83 27.36 o -6 3 1 15.96 7.61 13.98 o -5 3 1 45.83 21.87 12.00 o -4 3 1 0.84 -1.80 5.53 o -3 3 1 1910.42 1935.94 54.80 o -2 3 1 1871.81 1863.98 44.54 o -1 3 1 4801.20 5044.67 106.89 o 0 3 1 10402.63 10692.38 268.53 o 1 3 1 25032.68 24739.13 331.02 o 2 3 1 448.79 430.02 14.56 o 3 3 1 722.08 683.57 14.93 o 4 3 1 5149.18 5298.27 86.61 o 5 3 1 2067.93 2265.65 47.36 o 6 3 1 2270.58 2283.02 60.69 o 7 3 1 482.25 521.11 25.24 o 8 3 1 103.51 105.45 22.98 o 9 3 1 18.01 9.37 21.22 o 10 3 1 437.69 457.00 36.78 o 11 3 1 61.41 83.02 45.13 o 12 3 1 10.64 -24.39 31.67 o 13 3 1 15.52 -32.29 32.01 o -13 4 1 0.19 1.64 45.96 o -12 4 1 121.35 165.86 49.95 o -11 4 1 66.20 77.34 38.83 o -10 4 1 46.20 -3.41 64.86 o -9 4 1 415.06 464.52 46.73 o -8 4 1 12.73 -12.33 22.02 o -7 4 1 801.22 882.62 36.32 o -6 4 1 1097.25 1131.96 40.51 o -5 4 1 813.77 724.34 41.23 o -4 4 1 1140.05 1344.36 48.56 o -3 4 1 6.40 0.20 6.69 o -2 4 1 18.77 17.64 7.25 o -1 4 1 4440.19 4489.22 81.58 o 0 4 1 8075.57 8045.66 190.83 o 1 4 1 542.90 625.93 55.19 o 2 4 1 8201.64 8683.96 151.19 o 3 4 1 318.11 324.78 15.14 o 4 4 1 3006.13 3055.08 48.36 o 5 4 1 250.95 199.60 17.10 o 6 4 1 2.35 0.31 7.97 o 7 4 1 1454.86 1408.03 41.99 o 8 4 1 441.53 440.66 75.55 o 9 4 1 5.33 3.42 20.77 o 10 4 1 348.39 383.99 41.16 o 11 4 1 20.69 -9.08 28.52 o 12 4 1 227.82 213.02 41.87 o 13 4 1 54.18 13.42 35.89 o -13 5 1 167.47 172.49 42.41 o -12 5 1 102.89 35.84 43.76 o -11 5 1 1028.10 1143.08 91.04 o -10 5 1 77.24 21.78 37.71 o -9 5 1 225.35 239.48 43.57 o -8 5 1 529.26 519.17 42.47 o -7 5 1 1737.40 1699.58 54.42 o -6 5 1 9289.13 10029.29 429.02 o -5 5 1 3434.91 3716.66 164.85 o -4 5 1 112.53 97.61 17.82 o -3 5 1 288.41 278.00 17.60 o -2 5 1 100.78 72.44 10.97 o -1 5 1 6656.31 6532.56 201.53 o 0 5 1 4748.22 5003.47 81.47 o 1 5 1 16032.35 16461.04 246.10 o 2 5 1 163.63 133.19 11.83 o 3 5 1 522.18 538.51 19.72 o 4 5 1 925.59 837.45 24.73 o 5 5 1 307.09 279.59 31.96 o 6 5 1 4883.75 4760.69 84.05 o 7 5 1 416.39 426.20 27.16 o 8 5 1 65.37 68.39 22.30 o 9 5 1 25.95 25.98 31.60 o 10 5 1 319.45 401.17 44.71 o 11 5 1 818.31 946.13 65.36 o 12 5 1 8.54 -30.75 32.57 o -12 6 1 105.85 77.05 47.28 o -11 6 1 67.05 46.83 40.49 o -10 6 1 18.21 13.78 54.22 o -9 6 1 5.31 8.48 35.65 o -8 6 1 2.82 16.01 19.33 o -7 6 1 2458.89 2460.36 115.01 o -6 6 1 15.07 -16.19 15.73 o -5 6 1 1622.18 1463.14 44.80 o -4 6 1 297.78 301.67 21.28 o -3 6 1 118.43 149.04 17.10 o -2 6 1 347.27 312.11 20.65 o -1 6 1 3004.94 3123.06 55.28 o 0 6 1 16609.45 16783.76 275.08 o 1 6 1 147.65 194.21 15.88 o 2 6 1 4.74 -1.03 5.58 o 3 6 1 30.01 22.94 9.43 o 4 6 1 252.52 306.42 19.55 o 5 6 1 3027.32 2778.42 53.01 o 6 6 1 401.48 467.77 35.15 o 7 6 1 1095.00 1009.70 36.35 o 8 6 1 7.30 -17.32 26.05 o 9 6 1 24.18 8.99 31.49 o 10 6 1 125.21 161.17 35.27 o 11 6 1 331.61 300.26 59.46 o 12 6 1 297.71 324.26 50.27 o -12 7 1 5.23 -60.49 40.33 o -11 7 1 20.75 -5.87 42.78 o -10 7 1 0.15 -25.72 33.17 o -9 7 1 344.02 365.59 51.89 o -8 7 1 190.84 147.11 50.34 o -7 7 1 74.36 105.11 21.43 o -6 7 1 16.87 12.44 23.08 o -5 7 1 7.39 -4.93 12.47 o -4 7 1 2783.07 2591.33 68.48 o -3 7 1 1642.84 1793.12 52.31 o -2 7 1 3049.29 3305.09 68.16 o -1 7 1 68.44 133.29 10.68 o 0 7 1 39.52 28.48 12.80 o 1 7 1 11.27 -0.06 6.74 o 2 7 1 125.07 157.09 10.03 o 3 7 1 1457.72 1460.12 67.12 o 4 7 1 62.37 51.88 13.21 o 5 7 1 611.48 678.43 36.82 o 6 7 1 38.26 54.99 16.07 o 7 7 1 161.32 144.03 20.51 o 8 7 1 1119.59 1021.51 48.69 o 9 7 1 259.20 264.31 36.74 o 10 7 1 105.72 91.74 31.55 o 11 7 1 78.84 99.55 35.11 o 12 7 1 32.51 15.46 35.94 o -12 8 1 205.26 252.39 58.93 o -11 8 1 0.16 11.53 41.54 o -10 8 1 280.46 267.66 52.28 o -9 8 1 766.24 776.55 70.73 o -8 8 1 48.62 31.40 18.91 o -7 8 1 1507.86 1475.79 49.00 o -6 8 1 520.82 539.13 46.49 o -5 8 1 3879.46 3700.61 80.87 o -4 8 1 1640.42 1603.07 43.67 o -3 8 1 338.72 398.46 21.87 o -2 8 1 963.74 911.01 28.64 o -1 8 1 1646.74 1516.17 34.14 o 0 8 1 27131.15 27357.56 668.26 o 1 8 1 433.24 413.90 17.77 o 2 8 1 3716.67 3965.06 71.94 o 3 8 1 1213.71 1258.00 30.87 o 4 8 1 1276.51 1061.19 34.70 o 5 8 1 4550.62 4631.27 97.11 o 6 8 1 50.89 44.22 20.50 o 7 8 1 1338.65 1268.89 53.35 o 8 8 1 3.36 -25.70 17.13 o 9 8 1 21.23 13.70 34.69 o 10 8 1 20.70 45.85 38.20 o 11 8 1 120.94 41.51 75.91 o 12 8 1 396.49 566.32 76.89 o -11 9 1 331.83 407.89 64.14 o -10 9 1 132.47 126.32 44.11 o -9 9 1 72.84 71.80 46.88 o -8 9 1 237.38 187.84 31.05 o -7 9 1 28.06 -30.48 20.32 o -6 9 1 3598.64 3512.91 97.78 o -5 9 1 3.76 8.63 13.39 o -4 9 1 295.07 352.70 23.82 o -3 9 1 17.81 -1.89 11.04 o -2 9 1 274.68 276.85 30.51 o -1 9 1 41.69 22.35 8.64 o 0 9 1 3228.58 3465.07 96.25 o 1 9 1 6236.75 6324.50 146.25 o 2 9 1 23.67 34.02 10.93 o 3 9 1 19.28 8.56 8.67 o 4 9 1 258.71 251.54 21.54 o 5 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