#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181042 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/22/2212269.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_2212269_Fobs loop_ _publ_author_name 'He, Hong-Shan' _publ_section_title ; Bis[2-(4,5-dihydro-1H-imidazol-2-yl)phenolato-\k^2^N^3^,O]zinc(II) methanol solvate ; _journal_coeditor_code KP2073 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m344 _journal_page_last m345 _journal_volume 63 _journal_year 2007 _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 93.013 _cell_angle_gamma 90.000 _cell_length_a 7.8657 _cell_length_b 26.1402 _cell_length_c 9.4918 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file kp2073Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.66 _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 51375.05 53868.07 1395.88 o 3 0 0 493.85 439.72 16.70 o 4 0 0 6296.36 6754.31 179.90 o 5 0 0 1828.66 1857.89 70.68 o 6 0 0 194.58 205.31 16.54 o 7 0 0 355.16 364.97 22.62 o 8 0 0 571.26 597.18 32.76 o 9 0 0 155.74 139.12 31.39 o 1 1 0 1799.44 1906.99 57.01 o 2 1 0 17649.22 18281.96 336.30 o 3 1 0 2561.87 2565.76 49.61 o 4 1 0 4975.62 5072.44 96.15 o 5 1 0 2346.79 2392.33 48.42 o 6 1 0 150.36 166.37 10.93 o 7 1 0 54.03 48.48 11.34 o 8 1 0 10.18 15.71 14.25 o 9 1 0 38.44 37.48 21.02 o 1 2 0 394.57 486.24 17.10 o 2 2 0 576.63 715.27 21.75 o 3 2 0 5.23 7.40 4.82 o 4 2 0 333.15 412.63 12.75 o 5 2 0 558.57 578.04 16.83 o 6 2 0 31.59 22.23 10.24 o 7 2 0 47.64 33.25 10.89 o 8 2 0 2.69 -10.66 16.01 o 9 2 0 20.81 9.55 27.55 o 1 3 0 1578.64 1665.52 49.93 o 2 3 0 20968.40 21705.27 399.74 o 3 3 0 2281.96 2202.07 43.07 o 4 3 0 2066.31 2123.98 42.53 o 5 3 0 2093.37 2044.80 42.25 o 6 3 0 506.77 499.01 17.00 o 7 3 0 9.43 20.06 12.29 o 8 3 0 59.50 47.50 15.15 o 9 3 0 53.04 36.09 20.84 o 1 4 0 10431.15 11244.41 347.35 o 2 4 0 31359.99 31528.36 579.51 o 3 4 0 996.12 947.96 20.50 o 4 4 0 229.37 223.60 9.22 o 5 4 0 5.47 -9.07 6.76 o 6 4 0 1480.65 1492.57 33.80 o 7 4 0 906.21 926.90 29.03 o 8 4 0 138.25 150.05 19.78 o 9 4 0 27.75 24.32 38.83 o 1 5 0 12401.10 13321.99 329.67 o 2 5 0 417.66 377.20 15.52 o 3 5 0 3737.07 3965.25 75.13 o 4 5 0 5721.15 5711.33 108.14 o 5 5 0 2159.27 2094.67 43.25 o 6 5 0 133.32 162.07 11.48 o 7 5 0 57.02 40.14 15.50 o 8 5 0 43.14 72.20 19.51 o 9 5 0 14.93 -6.07 21.77 o 0 6 0 35.06 49.94 4.43 o 1 6 0 1292.10 1332.49 29.61 o 2 6 0 442.99 431.07 10.77 o 3 6 0 9.67 3.98 4.61 o 4 6 0 62.67 85.25 8.08 o 5 6 0 3.96 -5.51 7.62 o 6 6 0 63.03 88.87 11.30 o 7 6 0 18.59 28.15 18.54 o 8 6 0 4.22 6.01 17.66 o 9 6 0 1.37 -30.83 20.55 o 1 7 0 667.16 739.56 24.61 o 2 7 0 190.06 179.60 9.25 o 4 7 0 6166.66 6292.66 118.74 o 5 7 0 1570.21 1577.87 34.04 o 6 7 0 267.08 345.86 19.16 o 7 7 0 1.38 -21.55 14.37 o 8 7 0 80.18 60.71 18.65 o 9 7 0 65.50 46.91 23.24 o 0 8 0 26204.84 26273.01 681.63 o 2 8 0 4158.80 4279.91 80.67 o 3 8 0 1748.13 1811.71 36.56 o 4 8 0 354.03 387.26 15.01 o 5 8 0 2196.57 2246.23 51.20 o 6 8 0 565.92 566.42 24.38 o 7 8 0 174.66 179.12 18.00 o 8 8 0 180.43 214.90 22.15 o 9 8 0 9.68 -27.64 23.60 o 1 9 0 594.09 509.97 44.49 o 2 9 0 2888.43 2736.58 58.60 o 3 9 0 3456.80 3424.81 65.69 o 4 9 0 2335.75 2316.29 58.22 o 5 9 0 1312.03 1329.66 54.66 o 6 9 0 284.19 282.10 18.40 o 7 9 0 146.82 136.15 17.74 o 8 9 0 76.58 115.51 22.12 o 9 9 0 55.64 61.88 31.06 o 0 10 0 104.81 147.04 8.33 o 1 10 0 772.51 724.24 21.85 o 2 10 0 426.23 529.95 22.19 o 3 10 0 1187.71 1280.46 27.06 o 4 10 0 55.09 66.75 10.52 o 5 10 0 31.43 36.26 11.36 o 6 10 0 34.08 18.49 20.83 o 7 10 0 0.24 -7.41 16.48 o 8 10 0 16.96 -14.81 36.20 o 9 10 0 0.73 -22.82 24.44 o 1 11 0 1074.66 1148.22 36.85 o 2 11 0 2031.99 2035.23 49.01 o 3 11 0 874.04 905.12 23.44 o 4 11 0 568.79 591.61 24.00 o 5 11 0 212.76 201.91 15.98 o 6 11 0 102.00 85.90 14.89 o 7 11 0 19.73 -4.49 16.12 o 8 11 0 2.25 -20.25 19.91 o 9 11 0 15.78 8.85 24.90 o 0 12 0 14808.61 14776.39 456.83 o 1 12 0 10909.23 11272.67 231.63 o 2 12 0 1962.12 1895.24 42.91 o 3 12 0 3.73 4.96 9.15 o 4 12 0 39.41 48.16 10.43 o 5 12 0 1391.24 1300.63 39.45 o 6 12 0 1084.92 1122.54 36.88 o 7 12 0 190.65 225.50 20.44 o 8 12 0 136.44 151.37 22.11 o 1 13 0 2646.47 2918.53 63.61 o 2 13 0 250.01 203.13 10.31 o 3 13 0 2282.59 2053.09 53.53 o 4 13 0 1934.00 1774.68 48.31 o 5 13 0 504.43 488.87 22.81 o 6 13 0 480.96 470.21 23.12 o 7 13 0 1.77 -9.33 16.00 o 8 13 0 17.01 11.09 20.91 o 0 14 0 2750.81 2684.39 74.73 o 1 14 0 559.00 603.00 21.26 o 2 14 0 97.67 119.46 9.00 o 3 14 0 614.95 574.89 21.47 o 4 14 0 1.28 -15.42 10.28 o 5 14 0 428.45 393.33 28.90 o 6 14 0 23.06 18.84 15.20 o 7 14 0 34.57 61.95 21.27 o 8 14 0 124.75 109.19 30.58 o 1 15 0 1080.04 1222.79 30.63 o 2 15 0 118.80 153.87 14.80 o 3 15 0 104.99 87.69 11.64 o 4 15 0 144.32 151.27 13.93 o 5 15 0 1.88 -5.30 12.81 o 6 15 0 21.43 19.91 15.63 o 7 15 0 24.91 21.30 18.30 o 8 15 0 3.94 0.71 21.69 o 0 16 0 2222.83 1977.92 79.80 o 1 16 0 3365.55 3165.64 69.73 o 2 16 0 1839.36 1820.63 49.20 o 3 16 0 157.17 147.81 24.00 o 4 16 0 341.88 350.05 18.83 o 5 16 0 101.40 118.20 23.52 o 6 16 0 126.43 149.22 18.64 o 7 16 0 56.29 46.93 19.37 o 8 16 0 16.65 30.90 23.58 o 1 17 0 88.81 121.88 10.57 o 2 17 0 2551.14 2374.86 62.09 o 3 17 0 1420.47 1415.56 41.00 o 4 17 0 291.34 270.49 17.72 o 5 17 0 203.91 205.02 25.93 o 6 17 0 210.57 190.29 20.40 o 7 17 0 11.72 0.96 19.25 o 8 17 0 3.09 -18.38 23.96 o 0 18 0 247.85 225.11 27.25 o 1 18 0 554.56 591.99 23.30 o 2 18 0 561.85 529.91 22.69 o 3 18 0 31.65 25.75 12.44 o 4 18 0 92.81 109.62 15.42 o 5 18 0 0.44 24.16 17.99 o 6 18 0 105.48 74.88 18.70 o 7 18 0 45.87 30.72 21.31 o 8 18 0 0.24 2.67 23.97 o 1 19 0 48.28 50.18 15.03 o 2 19 0 156.48 145.04 14.76 o 3 19 0 468.87 433.80 22.00 o 4 19 0 245.36 257.60 18.12 o 5 19 0 56.56 61.74 18.22 o 6 19 0 29.61 49.21 19.38 o 7 19 0 0.02 30.51 22.04 o 0 20 0 3080.67 3073.47 248.59 o 1 20 0 1745.99 1812.49 62.57 o 2 20 0 516.91 578.62 24.81 o 3 20 0 5.96 -11.73 15.17 o 4 20 0 9.86 20.27 15.96 o 5 20 0 259.19 283.82 24.96 o 6 20 0 332.56 336.08 25.29 o 7 20 0 60.89 65.14 23.56 o 1 21 0 781.82 857.22 54.58 o 2 21 0 745.08 730.45 35.68 o 3 21 0 615.56 561.99 26.90 o 4 21 0 2067.73 1941.92 112.24 o 5 21 0 533.58 503.10 45.75 o 6 21 0 32.35 13.59 19.68 o 7 21 0 0.36 -16.95 23.11 o 0 22 0 1594.67 1736.78 121.24 o 1 22 0 75.90 54.38 18.75 o 2 22 0 41.53 21.67 26.08 o 3 22 0 193.28 199.95 48.83 o 4 22 0 59.73 52.38 19.43 o 5 22 0 117.47 152.31 20.59 o 6 22 0 51.81 12.82 21.13 o 7 22 0 0.40 -34.53 23.02 o 1 23 0 6.94 -6.87 29.03 o 2 23 0 285.60 244.63 25.38 o 3 23 0 3.14 -18.15 18.92 o 4 23 0 69.60 57.11 18.67 o 5 23 0 34.68 11.15 19.46 o 6 23 0 32.71 43.70 22.53 o 0 24 0 476.03 582.82 73.41 o 1 24 0 326.76 415.89 44.89 o 2 24 0 397.20 423.72 39.97 o 3 24 0 50.25 33.42 22.11 o 4 24 0 11.65 -3.73 24.08 o 5 24 0 115.46 112.62 21.93 o 6 24 0 266.15 256.87 29.06 o 1 25 0 18.82 2.45 32.87 o 2 25 0 459.48 529.33 33.21 o 3 25 0 377.21 374.45 30.81 o 4 25 0 410.80 325.81 31.33 o 5 25 0 138.47 126.26 29.10 o 6 25 0 25.89 6.15 23.42 o 0 26 0 241.35 240.80 61.73 o 1 26 0 194.16 208.41 55.33 o 2 26 0 394.52 430.94 60.34 o 3 26 0 17.02 32.98 27.57 o 4 26 0 55.47 72.28 25.09 o 5 26 0 9.13 -43.21 29.19 o 1 27 0 15.31 9.30 38.40 o 2 27 0 0.42 -17.42 36.60 o 3 27 0 7.73 41.59 25.90 o 4 27 0 0.24 -11.91 26.93 o 5 27 0 5.55 -27.81 28.99 o 0 28 0 698.28 929.84 99.55 o 1 28 0 382.18 469.70 78.97 o 2 28 0 70.32 74.69 36.34 o 3 28 0 174.90 200.15 67.85 o 4 28 0 275.26 252.47 36.31 o 1 29 0 95.58 121.98 45.69 o 2 29 0 201.04 225.60 45.04 o 3 29 0 189.37 168.29 47.79 o 4 29 0 300.55 283.56 35.10 o 0 30 0 552.63 673.47 85.64 o 1 30 0 279.41 325.09 48.76 o 2 30 0 44.63 78.59 41.13 o 3 30 0 5.10 45.60 45.36 o 1 31 0 3.60 -55.33 45.66 o 2 31 0 16.70 -68.57 45.71 o -9 1 1 121.23 120.62 27.69 o -8 1 1 331.87 339.62 22.68 o -7 1 1 85.27 75.97 11.54 o -6 1 1 0.93 1.24 9.24 o -5 1 1 844.08 898.28 22.03 o -4 1 1 1858.55 1884.33 38.40 o -3 1 1 11.05 5.38 4.31 o -2 1 1 750.73 877.41 20.09 o -1 1 1 2963.04 3001.86 69.48 o 0 1 1 12056.70 11782.89 296.41 o 1 1 1 372.25 348.82 11.12 o 2 1 1 1057.41 1167.76 23.38 o 3 1 1 15.21 20.13 4.73 o 4 1 1 2109.89 2022.99 44.03 o 5 1 1 592.41 583.73 16.98 o 6 1 1 355.72 384.20 14.77 o 7 1 1 58.77 61.61 11.83 o 8 1 1 21.55 14.26 13.56 o 9 1 1 44.68 83.42 40.60 o -9 2 1 0.42 -4.96 29.48 o -8 2 1 92.52 94.72 15.73 o -7 2 1 757.09 785.10 26.47 o -6 2 1 1121.82 1156.05 27.82 o -5 2 1 1367.04 1373.38 30.33 o -4 2 1 6476.91 6640.24 135.10 o -3 2 1 3763.11 4187.93 85.58 o -2 2 1 8940.19 9747.74 179.95 o -1 2 1 214.64 283.89 20.33 o 0 2 1 18487.44 17360.87 387.33 o 1 2 1 20901.38 20756.91 413.47 o 2 2 1 6465.61 6598.44 135.08 o 3 2 1 13.22 11.74 4.52 o 4 2 1 21.39 25.62 7.62 o 5 2 1 276.84 291.26 13.76 o 6 2 1 172.60 181.37 14.38 o 7 2 1 189.34 184.75 13.51 o 8 2 1 354.79 372.04 21.52 o 9 2 1 84.65 58.86 28.97 o -9 3 1 56.26 57.24 31.47 o -8 3 1 12.00 6.53 14.80 o -7 3 1 47.90 37.67 12.57 o -6 3 1 271.73 335.12 13.83 o -5 3 1 140.89 135.86 8.82 o -4 3 1 1394.77 1454.32 30.58 o -3 3 1 6336.16 6625.15 123.94 o -2 3 1 27770.41 28195.98 572.39 o -1 3 1 1195.80 1386.08 29.58 o 0 3 1 1606.15 1581.63 33.43 o 1 3 1 1743.73 1882.40 36.07 o 2 3 1 44.81 60.52 4.24 o 3 3 1 2996.01 2862.90 55.03 o 4 3 1 439.64 412.70 13.17 o 5 3 1 720.37 749.44 19.57 o 6 3 1 677.52 674.43 19.97 o 7 3 1 2.10 -11.10 10.98 o 8 3 1 0.21 14.02 19.39 o 9 3 1 11.34 46.70 30.16 o -9 4 1 3.52 21.94 25.20 o -8 4 1 49.11 52.74 18.37 o -7 4 1 18.16 12.71 12.89 o -6 4 1 60.45 58.00 10.81 o -5 4 1 78.83 62.98 8.21 o -4 4 1 2428.87 2580.09 50.80 o -3 4 1 1732.15 1907.93 37.60 o -2 4 1 5646.76 5927.67 110.60 o -1 4 1 1030.56 1135.14 32.49 o 0 4 1 2754.68 2946.64 57.29 o 1 4 1 15444.01 15180.30 309.07 o 2 4 1 43.44 31.64 4.79 o 3 4 1 276.76 279.36 10.04 o 4 4 1 29.52 41.64 6.52 o 5 4 1 336.82 321.17 12.28 o 6 4 1 27.77 14.38 9.05 o 7 4 1 2.57 7.47 11.34 o 8 4 1 12.26 4.01 17.44 o 9 4 1 8.10 20.27 28.85 o -9 5 1 159.86 156.73 23.47 o -8 5 1 175.14 215.85 21.48 o -7 5 1 372.53 371.07 19.02 o -6 5 1 180.90 196.93 13.26 o -5 5 1 445.40 466.13 15.18 o -4 5 1 416.76 440.59 13.27 o -3 5 1 424.66 393.50 11.11 o -2 5 1 14480.97 14396.37 292.66 o -1 5 1 16.70 29.28 3.71 o 0 5 1 10277.14 10431.01 192.41 o 1 5 1 3919.75 4056.82 76.09 o 2 5 1 666.71 585.30 13.64 o 3 5 1 159.06 171.56 7.10 o 4 5 1 838.07 827.76 19.96 o 5 5 1 687.85 700.09 19.18 o 6 5 1 547.17 577.50 18.83 o 7 5 1 14.87 3.99 14.41 o 8 5 1 29.49 12.63 18.02 o 9 5 1 2.36 -42.10 28.07 o -9 6 1 6.22 -9.52 20.96 o -8 6 1 2.83 -22.01 17.32 o -7 6 1 303.25 298.57 19.85 o -6 6 1 1048.01 1040.39 29.11 o -5 6 1 3732.89 3632.09 71.13 o -4 6 1 9678.21 9807.47 183.24 o -3 6 1 2294.32 2299.97 45.16 o -2 6 1 24.68 31.32 4.47 o -1 6 1 7954.75 7788.90 159.78 o 0 6 1 9067.12 8680.96 160.19 o 1 6 1 1584.63 1496.35 35.50 o 2 6 1 3767.49 3388.51 64.48 o 3 6 1 612.06 572.31 14.42 o 4 6 1 208.59 222.25 9.46 o 5 6 1 83.56 74.92 9.72 o 6 6 1 153.31 161.80 11.33 o 7 6 1 41.65 42.83 23.52 o 8 6 1 51.51 45.40 26.65 o 9 6 1 56.27 86.80 36.43 o -9 7 1 55.68 61.36 23.00 o -8 7 1 296.33 340.94 24.46 o -7 7 1 349.53 357.28 21.53 o -6 7 1 107.82 88.66 11.70 o -5 7 1 217.80 209.34 11.65 o -4 7 1 5300.36 5128.97 97.49 o -3 7 1 9576.94 9669.72 179.97 o -2 7 1 3822.33 3837.83 80.27 o -1 7 1 2188.53 2099.35 50.56 o 0 7 1 5003.36 5117.81 95.64 o 1 7 1 3448.75 3791.98 79.35 o 2 7 1 2001.09 2196.36 42.90 o 3 7 1 963.21 931.06 20.98 o 4 7 1 2376.88 2306.56 46.15 o 5 7 1 2833.76 2829.22 56.64 o 6 7 1 873.64 840.70 29.42 o 7 7 1 18.53 23.73 14.85 o 8 7 1 1.27 -18.57 18.37 o 9 7 1 0.28 32.24 30.32 o -9 8 1 1.85 -26.13 21.96 o -8 8 1 0.30 -26.54 17.69 o -7 8 1 24.13 14.54 16.38 o -6 8 1 756.40 709.03 26.70 o -5 8 1 15.94 13.72 8.65 o -4 8 1 881.08 959.90 22.08 o -3 8 1 89.84 123.41 7.88 o -2 8 1 1.87 5.30 7.37 o -1 8 1 549.13 585.72 17.28 o 0 8 1 201.73 226.36 8.25 o 1 8 1 1434.97 1502.57 40.32 o 2 8 1 275.17 283.77 9.59 o 3 8 1 129.98 152.97 7.32 o 4 8 1 211.31 193.74 9.29 o 5 8 1 0.64 8.10 8.89 o 6 8 1 268.59 282.61 18.29 o 7 8 1 25.99 16.71 16.07 o 8 8 1 16.23 11.07 18.82 o 9 8 1 0.32 -37.55 31.98 o -9 9 1 71.52 75.63 24.13 o -8 9 1 77.44 73.15 19.76 o -7 9 1 1.77 23.44 15.74 o -6 9 1 6.39 5.40 13.12 o -5 9 1 60.60 68.64 11.33 o -4 9 1 1292.26 1337.60 32.47 o -3 9 1 3684.12 3500.19 67.09 o -2 9 1 346.24 299.49 10.58 o -1 9 1 126.71 189.90 7.01 o 0 9 1 2835.83 2721.91 52.45 o 1 9 1 316.53 346.06 14.61 o 2 9 1 200.88 255.34 10.89 o 3 9 1 7.16 16.18 5.29 o 4 9 1 2614.32 2555.63 56.84 o 5 9 1 299.94 313.78 23.23 o 6 9 1 31.41 29.43 13.59 o 7 9 1 91.29 72.73 16.85 o 8 9 1 2.60 16.96 19.02 o 9 9 1 18.00 11.09 35.87 o -9 10 1 2.50 -10.73 24.17 o -8 10 1 107.38 120.96 21.95 o -7 10 1 629.78 680.98 30.27 o -6 10 1 1423.98 1362.10 41.85 o -5 10 1 2265.33 2155.35 57.33 o -4 10 1 1690.36 1612.48 43.61 o -3 10 1 3.62 2.23 6.25 o -2 10 1 177.69 222.11 9.80 o -1 10 1 1247.80 1154.36 27.75 o 0 10 1 1939.52 1910.34 37.96 o 1 10 1 9989.52 9694.09 226.33 o 2 10 1 11272.50 11550.25 236.69 o 3 10 1 2371.14 2398.10 47.61 o 4 10 1 317.52 322.20 14.03 o 5 10 1 550.75 581.75 23.64 o 6 10 1 892.63 856.40 32.91 o 7 10 1 352.20 383.50 23.21 o 8 10 1 125.47 124.78 21.44 o 9 10 1 17.80 34.13 30.80 o -9 11 1 180.75 178.01 27.57 o -8 11 1 114.62 143.93 31.23 o -7 11 1 69.75 77.30 17.45 o -6 11 1 47.85 35.37 15.96 o -5 11 1 2615.30 2567.18 67.28 o -4 11 1 2922.12 2802.49 70.42 o -3 11 1 779.60 726.78 19.98 o -2 11 1 3831.06 3704.42 78.25 o -1 11 1 4688.79 4718.38 89.01 o 0 11 1 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