#------------------------------------------------------------------------------ #$Date: 2011-04-13 11:12:47 +0300 (Wed, 13 Apr 2011) $ #$Revision: 17966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229499.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_2229499_Fobs loop_ _publ_author_name 'Huang, Hong-Wei' _publ_section_title ; (4-Chloro-2-{[(pyridin-2-ylmethyl)imino]methyl}phenolato)iodido(methanol)zinc(II) ; _journal_coeditor_code RZ2553 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m313 _journal_volume 67 _journal_year 2011 _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 98.994 _cell_angle_gamma 90.000 _cell_length_a 7.0769 _cell_length_b 12.7212 _cell_length_c 18.2247 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file rz2553Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.08 _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 19987.56 20181.96 330.76 o 2 0 0 93908.95 86638.66 1719.23 o 3 0 0 6696.85 6254.34 87.07 o 4 0 0 3663.30 3769.34 99.48 o 5 0 0 11459.06 10909.53 228.88 o 6 0 0 236.71 204.15 33.34 o 8 0 0 2240.66 2219.14 122.51 o 1 1 0 1983.63 2237.09 26.02 o 2 1 0 4348.67 4714.62 51.60 o 3 1 0 2.31 2.04 3.45 o 4 1 0 142.13 137.79 11.26 o 5 1 0 101.01 107.61 16.38 o 6 1 0 237.21 265.92 41.26 o 7 1 0 0.09 4.75 13.86 o 8 1 0 49.58 82.81 33.24 o 0 2 0 56453.19 47137.16 984.02 o 1 2 0 1263.41 1285.42 19.10 o 2 2 0 1360.44 1436.64 20.36 o 3 2 0 14940.37 14860.35 130.25 o 4 2 0 950.17 953.24 20.30 o 5 2 0 8089.17 8128.26 91.59 o 6 2 0 246.65 242.08 21.06 o 7 2 0 90.64 104.43 22.53 o 8 2 0 1518.13 1382.11 96.70 o 1 3 0 10160.94 10360.52 90.27 o 2 3 0 3170.35 3293.84 37.70 o 3 3 0 6689.39 6860.51 69.81 o 4 3 0 6158.18 6351.93 88.96 o 5 3 0 1502.01 1538.25 33.60 o 6 3 0 2542.17 2630.54 77.37 o 7 3 0 48.10 0.06 26.50 o 8 3 0 941.62 901.46 84.08 o 0 4 0 4873.54 4841.35 56.73 o 1 4 0 2922.18 2931.37 34.38 o 2 4 0 1769.27 1824.27 26.70 o 3 4 0 3066.86 3019.92 39.77 o 4 4 0 3.17 4.52 5.25 o 5 4 0 1889.93 1917.76 43.28 o 6 4 0 447.05 475.77 36.43 o 7 4 0 298.62 303.99 34.47 o 8 4 0 584.40 634.13 49.61 o 1 5 0 10333.64 10277.82 94.64 o 2 5 0 1232.07 1138.53 21.47 o 3 5 0 3186.28 3184.70 42.44 o 4 5 0 2539.54 2406.09 37.98 o 5 5 0 12.28 7.28 11.59 o 6 5 0 2386.25 2338.52 110.48 o 7 5 0 244.27 197.97 30.15 o 8 5 0 657.72 680.12 52.21 o 0 6 0 9027.58 10170.70 136.23 o 1 6 0 3631.30 3378.50 42.38 o 2 6 0 23535.29 24054.24 205.01 o 3 6 0 231.20 312.48 16.95 o 4 6 0 912.31 962.43 36.81 o 5 6 0 57.58 48.25 15.41 o 6 6 0 585.01 634.84 62.23 o 7 6 0 1809.96 1902.45 156.53 o 8 6 0 55.65 77.83 25.38 o 1 7 0 4087.33 3837.62 48.57 o 2 7 0 1912.94 1905.73 32.09 o 3 7 0 2248.85 2288.89 37.40 o 4 7 0 1452.63 1536.43 37.87 o 5 7 0 9.10 18.56 12.61 o 6 7 0 1021.43 1036.98 47.62 o 7 7 0 191.89 205.20 31.90 o 8 7 0 273.57 198.36 35.38 o 0 8 0 406.15 380.67 29.38 o 1 8 0 8625.42 8621.62 90.54 o 2 8 0 14394.27 14102.92 134.50 o 3 8 0 1565.52 1614.43 31.93 o 4 8 0 1458.68 1436.57 50.16 o 5 8 0 1014.00 986.19 45.11 o 6 8 0 345.26 370.70 33.20 o 7 8 0 1833.81 1896.78 108.72 o 1 9 0 63.41 68.28 9.72 o 2 9 0 21.85 14.56 8.19 o 3 9 0 19.46 30.85 7.93 o 4 9 0 22.65 32.53 14.13 o 5 9 0 10.36 14.67 12.82 o 6 9 0 11.36 -0.34 16.23 o 7 9 0 196.20 230.06 48.79 o 0 10 0 160.83 200.63 30.11 o 1 10 0 6557.37 6611.22 101.51 o 2 10 0 7079.54 7141.51 85.17 o 3 10 0 3061.32 3138.69 60.76 o 4 10 0 983.77 940.66 43.63 o 5 10 0 993.43 1016.50 147.69 o 6 10 0 268.83 284.56 32.56 o 7 10 0 1059.48 1251.49 90.73 o 1 11 0 336.37 317.29 21.07 o 2 11 0 45.67 17.84 10.44 o 3 11 0 568.08 561.58 29.61 o 4 11 0 9.01 15.66 23.47 o 5 11 0 124.23 178.86 49.81 o 6 11 0 106.54 109.91 30.70 o 0 12 0 205.59 154.48 31.29 o 1 12 0 1159.32 1230.24 49.28 o 2 12 0 1862.16 1872.18 41.17 o 3 12 0 131.93 132.46 17.93 o 4 12 0 1.45 5.70 15.54 o 5 12 0 92.52 66.09 20.04 o 6 12 0 337.39 335.10 36.62 o 1 13 0 496.18 519.86 36.96 o 2 13 0 8.55 2.30 10.78 o 3 13 0 112.17 107.77 22.42 o 4 13 0 211.98 235.42 39.50 o 5 13 0 65.74 57.70 21.60 o 0 14 0 1150.14 1060.44 72.16 o 1 14 0 359.12 359.73 33.90 o 2 14 0 13.69 5.60 15.76 o 3 14 0 154.90 169.93 40.38 o 4 14 0 139.20 101.26 25.75 o 1 15 0 289.73 308.99 36.42 o 2 15 0 6.93 26.84 20.09 o 3 15 0 110.20 77.83 38.33 o 0 16 0 1377.44 1378.10 88.58 o 1 16 0 84.89 55.23 46.15 o -8 1 1 1.89 15.68 18.78 o -7 1 1 16.70 13.69 19.16 o -6 1 1 9895.64 9828.54 142.02 o -5 1 1 3862.02 3696.43 58.07 o -4 1 1 4198.84 4305.14 50.48 o -3 1 1 7611.62 7756.45 83.92 o -2 1 1 23599.12 24149.98 214.51 o -1 1 1 16765.70 17216.30 220.85 o 0 1 1 20308.78 18996.47 353.79 o 1 1 1 655.51 685.78 35.69 o 2 1 1 47958.30 47872.17 441.52 o 3 1 1 28438.05 27973.28 231.70 o 4 1 1 4530.33 4855.39 53.46 o 5 1 1 1260.79 1194.15 84.28 o 6 1 1 4525.62 4398.62 93.96 o 7 1 1 1.20 -12.81 18.58 o 8 1 1 2446.21 2427.88 129.65 o -8 2 1 402.49 401.55 60.91 o -7 2 1 376.28 387.71 34.63 o -6 2 1 534.23 511.07 44.88 o -5 2 1 3634.66 3733.16 53.61 o -4 2 1 571.37 627.59 16.86 o -3 2 1 4821.88 4806.76 52.16 o -2 2 1 3024.62 3355.07 36.50 o -1 2 1 3294.75 3540.52 34.74 o 0 2 1 13724.90 13788.74 130.23 o 1 2 1 157.90 180.17 9.62 o 2 2 1 23077.30 23966.04 222.37 o 3 2 1 311.54 317.01 11.52 o 4 2 1 12342.75 12944.46 119.06 o 5 2 1 415.68 437.09 20.44 o 6 2 1 1253.76 1233.82 45.94 o 7 2 1 870.14 872.72 47.27 o 8 2 1 20.31 10.56 25.81 o -8 3 1 12.60 6.84 23.37 o -7 3 1 95.29 82.79 20.96 o -6 3 1 4548.38 4649.96 106.15 o -5 3 1 5168.20 5286.38 77.16 o -4 3 1 280.86 303.48 21.39 o -3 3 1 3100.83 3086.11 38.77 o -2 3 1 4436.70 4568.27 47.49 o -1 3 1 15751.60 15492.17 129.15 o 0 3 1 4430.45 4567.46 44.48 o 1 3 1 788.23 852.37 14.70 o 2 3 1 7216.06 7076.78 67.90 o 3 3 1 14615.62 14644.47 130.19 o 4 3 1 420.07 451.90 19.58 o 5 3 1 22.95 12.05 7.77 o 6 3 1 466.10 516.50 43.78 o 7 3 1 140.73 120.70 25.04 o 8 3 1 842.30 826.97 100.56 o -8 4 1 659.82 749.52 77.92 o -7 4 1 415.16 414.08 37.73 o -6 4 1 799.60 778.29 44.98 o -5 4 1 4388.75 4427.52 91.50 o -4 4 1 597.69 599.25 17.85 o -3 4 1 11109.45 10955.01 103.57 o -2 4 1 734.78 756.31 15.99 o -1 4 1 14064.11 14019.00 120.50 o 0 4 1 15230.10 15045.68 147.74 o 1 4 1 3820.07 3913.33 59.72 o 2 4 1 29573.56 29233.17 239.43 o 3 4 1 141.09 156.26 8.79 o 4 4 1 13086.54 13497.50 152.62 o 5 4 1 2328.08 2404.97 49.62 o 6 4 1 1766.21 1814.68 66.22 o 7 4 1 1686.92 1846.20 72.11 o 8 4 1 11.66 -11.30 17.31 o -8 5 1 59.40 76.02 37.98 o -7 5 1 173.70 172.65 28.15 o -6 5 1 722.45 655.26 37.10 o -5 5 1 2947.01 2845.10 71.94 o -4 5 1 1827.58 1912.36 33.27 o -3 5 1 46.01 50.60 6.78 o -2 5 1 13.73 25.75 10.40 o -1 5 1 92.38 85.73 6.54 o 0 5 1 1978.68 1981.50 30.75 o 1 5 1 3437.49 3237.22 39.16 o 2 5 1 1373.60 1235.85 22.69 o 3 5 1 2043.28 2026.27 32.04 o 4 5 1 3498.20 3578.10 59.83 o 5 5 1 1021.24 1046.63 32.99 o 6 5 1 84.34 67.98 44.10 o 7 5 1 454.52 438.44 41.04 o 8 5 1 93.29 61.65 25.86 o -8 6 1 862.58 999.94 63.41 o -7 6 1 101.02 84.54 23.01 o -6 6 1 1129.32 1165.69 49.06 o -5 6 1 1475.13 1477.40 133.75 o -4 6 1 308.21 340.19 15.64 o -3 6 1 9289.38 9302.13 100.78 o -2 6 1 52.05 61.23 7.12 o -1 6 1 11527.66 11406.08 106.55 o 0 6 1 3896.84 3788.12 53.52 o 1 6 1 4850.04 4973.33 55.74 o 2 6 1 9385.57 9372.54 92.39 o 3 6 1 28.51 40.11 8.78 o 4 6 1 2689.11 2672.51 51.47 o 5 6 1 3097.46 3301.78 79.30 o 6 6 1 460.99 428.73 53.19 o 7 6 1 1146.72 1172.19 105.55 o 8 6 1 30.46 49.41 24.80 o -8 7 1 786.69 775.14 55.15 o -7 7 1 1131.53 1322.37 90.24 o -6 7 1 202.81 214.19 26.80 o -5 7 1 1513.10 1415.27 51.85 o -4 7 1 11293.35 11237.38 135.72 o -3 7 1 114.63 122.84 9.97 o -2 7 1 4457.02 4514.93 89.50 o -1 7 1 395.00 314.29 16.77 o 0 7 1 1878.99 1901.14 36.70 o 1 7 1 12686.40 12011.31 134.19 o 2 7 1 1378.25 1325.48 26.35 o 3 7 1 339.95 388.58 15.69 o 4 7 1 4851.26 5102.29 89.91 o 5 7 1 1356.01 1414.58 51.45 o 6 7 1 1103.04 1182.85 79.39 o 7 7 1 502.81 427.39 42.53 o -7 8 1 3.68 -15.45 24.05 o -6 8 1 23.77 28.37 17.14 o -5 8 1 341.31 410.00 32.01 o -4 8 1 12.99 20.69 9.04 o -3 8 1 1033.95 1000.05 24.79 o -2 8 1 155.89 156.73 11.27 o -1 8 1 1414.06 1483.03 35.18 o 0 8 1 850.96 765.46 24.28 o 1 8 1 390.60 408.60 21.69 o 2 8 1 598.91 578.20 18.63 o 3 8 1 193.85 192.73 12.88 o 4 8 1 34.85 33.60 11.12 o 5 8 1 1138.50 1090.98 46.49 o 6 8 1 1.75 8.41 20.63 o 7 8 1 460.87 428.51 42.74 o -7 9 1 1692.64 1909.20 109.80 o -6 9 1 221.53 171.63 30.06 o -5 9 1 183.40 185.35 26.30 o -4 9 1 8339.02 8538.31 147.95 o -3 9 1 3.67 11.46 8.18 o -2 9 1 2066.53 2033.65 37.01 o -1 9 1 2724.94 2801.92 44.48 o 0 9 1 1289.14 1375.67 43.24 o 1 9 1 20549.38 20580.69 187.16 o 2 9 1 1634.56 1648.97 33.08 o 3 9 1 147.77 198.77 13.83 o 4 9 1 2511.96 2542.77 69.38 o 5 9 1 711.13 695.53 114.34 o 6 9 1 1113.84 1145.37 53.16 o 7 9 1 101.81 133.36 40.18 o -7 10 1 57.74 64.14 33.73 o -6 10 1 5.61 -8.03 15.95 o -5 10 1 10.93 -3.51 20.58 o -4 10 1 71.54 52.38 23.81 o -3 10 1 358.68 346.08 25.89 o -2 10 1 47.14 59.86 13.98 o -1 10 1 369.80 379.92 21.70 o 0 10 1 9.65 5.98 10.95 o 1 10 1 587.35 548.96 21.55 o 2 10 1 122.32 119.18 12.51 o 3 10 1 164.66 171.51 14.21 o 4 10 1 170.33 239.43 27.52 o 5 10 1 5.88 28.53 15.56 o 6 10 1 200.86 203.85 59.20 o -6 11 1 0.94 33.11 19.15 o -5 11 1 37.98 21.27 15.90 o -4 11 1 2435.20 2659.58 76.05 o -3 11 1 66.19 74.78 14.36 o -2 11 1 470.81 567.27 22.65 o -1 11 1 710.12 723.20 54.36 o 0 11 1 358.86 350.66 27.73 o 1 11 1 6880.90 6836.13 98.75 o 2 11 1 406.14 467.72 20.75 o 3 11 1 82.09 95.93 14.61 o 4 11 1 1305.22 1346.85 52.61 o 5 11 1 385.55 403.70 34.50 o 6 11 1 308.64 343.04 35.07 o -6 12 1 157.42 119.14 27.83 o -5 12 1 73.22 82.27 23.08 o -4 12 1 0.03 3.11 13.44 o -3 12 1 584.77 565.53 29.15 o -2 12 1 145.81 140.86 18.08 o -1 12 1 1215.01 1263.98 49.90 o 0 12 1 657.78 597.67 36.39 o 1 12 1 654.46 644.56 28.61 o 2 12 1 1211.51 1183.98 32.79 o 3 12 1 0.46 -3.02 13.76 o 4 12 1 1223.63 1347.42 61.65 o 5 12 1 130.40 86.10 22.35 o -5 13 1 19.65 44.07 19.95 o -4 13 1 967.85 963.04 49.22 o -3 13 1 421.68 438.16 28.53 o -2 13 1 369.52 407.92 33.77 o -1 13 1 160.11 98.93 20.85 o 0 13 1 16.19 12.98 14.16 o 1 13 1 430.99 459.10 34.37 o 2 13 1 430.88 413.91 31.17 o 3 13 1 402.38 388.74 33.65 o 4 13 1 502.88 550.93 44.34 o 5 13 1 10.61 7.49 17.35 o -4 14 1 13.35 -0.69 18.24 o -3 14 1 448.38 408.39 29.55 o -2 14 1 82.02 49.43 20.83 o -1 14 1 878.08 867.50 46.14 o 0 14 1 316.77 289.49 31.14 o 1 14 1 273.42 299.30 49.08 o 2 14 1 664.41 677.77 45.86 o 3 14 1 36.81 31.19 28.26 o 4 14 1 711.92 617.82 65.90 o -3 15 1 201.75 211.68 49.96 o -2 15 1 0.62 7.43 16.74 o -1 15 1 281.48 259.12 94.45 o 0 15 1 67.80 62.13 21.28 o 1 15 1 85.68 93.71 26.40 o 2 15 1 592.83 511.32 40.15 o 3 15 1 395.46 211.09 49.86 o -1 16 1 143.13 129.51 45.95 o 0 16 1 55.35 66.57 30.90 o 1 16 1 25.21 8.66 28.55 o -9 0 2 0.51 7.63 33.63 o -8 0 2 2741.56 2604.36 128.18 o -7 0 2 191.55 156.92 38.91 o -6 0 2 8963.60 8856.70 199.75 o -5 0 2 89.82 95.86 13.18 o -4 0 2 829.67 817.85 26.99 o -3 0 2 28244.49 28560.46 459.04 o -2 0 2 6018.30 6196.22 116.06 o -1 0 2 77.41 109.51 6.86 o 0 0 2 6924.68 6932.50 82.82 o 1 0 2 2168.54 2300.29 54.95 o 2 0 2 102450.67 97763.67 1547.25 o 3 0 2 15115.96 15417.02 284.32 o 4 0 2 11068.16 11144.18 228.88 o 5 0 2 1301.58 1158.60 59.54 o 6 0 2 8415.13 8212.68 203.37 o 7 0 2 318.16 298.60 41.06 o -9 1 2 82.99 51.13 27.11 o -8 1 2 15.06 2.40 26.69 o -7 1 2 567.44 511.15 57.78 o -6 1 2 9.61 17.69 14.13 o -5 1 2 1211.67 1236.14 25.92 o -4 1 2 187.62 150.94 14.44 o -3 1 2 680.44 740.94 16.50 o -2 1 2 4968.46 5294.21 51.58 o -1 1 2 3331.49 3575.20 41.03 o 0 1 2 170.06 195.05 10.96 o 1 1 2 181.33 183.25 7.30 o 2 1 2 1413.27 1545.45 25.56 o 3 1 2 1575.56 1579.73 31.69 o 4 1 2 13.38 10.19 6.32 o 5 1 2 216.97 196.99 25.23 o 6 1 2 107.02 118.78 20.37 o 7 1 2 42.55 75.66 25.27 o 8 1 2 92.79 132.38 42.24 o -8 2 2 701.99 725.47 74.60 o -7 2 2 89.34 53.81 34.17 o -6 2 2 4092.41 3934.71 93.13 o -5 2 2 41.58 37.67 7.74 o -4 2 2 383.85 404.16 14.37 o -3 2 2 21457.16 21187.56 179.08 o -2 2 2 6921.06 7110.15 66.32 o -1 2 2 3036.19 3203.71 33.66 o 0 2 2 1391.05 1456.01 21.05 o 1 2 2 9664.13 10158.88 98.95 o 2 2 2 6532.88 6543.02 68.63 o 3 2 2 15003.38 15422.66 133.86 o 4 2 2 855.35 902.66 25.13 o 5 2 2 2895.69 2823.11 69.39 o 6 2 2 2568.20 2611.74 83.60 o 7 2 2 300.20 272.44 32.80 o 8 2 2 103.51 88.63 25.77 o -8 3 2 5.63 -3.72 26.50 o -7 3 2 2291.24 2160.95 73.00 o -6 3 2 744.78 704.84 79.39 o -5 3 2 6680.83 6767.35 116.15 o -4 3 2 5300.18 5106.15 113.79 o -3 3 2 1795.60 1785.57 27.08 o -2 3 2 26077.25 25619.42 209.35 o -1 3 2 6082.73 6065.78 56.71 o 0 3 2 30785.10 29447.75 283.89 o 1 3 2 25404.36 25101.16 203.14 o 2 3 2 6750.77 7049.39 67.58 o 3 3 2 8915.12 8805.51 84.69 o 4 3 2 499.19 516.13 18.46 o 5 3 2 2758.32 2762.59 58.83 o 6 3 2 2741.59 2610.47 61.46 o 7 3 2 734.76 751.15 48.81 o 8 3 2 1226.11 1201.41 63.63 o -8 4 2 227.99 124.46 40.38 o -7 4 2 31.48 37.28 16.83 o -6 4 2 1073.41 1063.56 45.69 o -5 4 2 1105.46 1142.45 41.84 o -4 4 2 1820.20 1839.98 37.72 o -3 4 2 9678.99 9803.86 105.09 o -2 4 2 2771.19 2834.66 34.65 o -1 4 2 60.32 50.53 5.10 o 0 4 2 4235.33 4151.44 43.68 o 1 4 2 33.84 35.52 4.61 o 2 4 2 6846.17 6937.93 68.91 o 3 4 2 2157.15 2137.67 31.37 o 4 4 2 565.91 548.73 21.85 o 5 4 2 2202.83 2163.90 41.90 o 6 4 2 1013.03 983.09 57.15 o 7 4 2 0.03 8.52 16.42 o 8 4 2 3.60 17.72 20.10 o -8 5 2 2.27 7.33 26.79 o -7 5 2 2805.09 2722.26 85.67 o -6 5 2 686.25 630.74 37.08 o -5 5 2 5691.05 5641.58 109.94 o -4 5 2 7225.32 7201.97 78.93 o -3 5 2 4093.85 4281.95 51.37 o -2 5 2 19400.95 18862.31 162.54 o -1 5 2 370.36 353.09 17.16 o 0 5 2 23568.73 22751.89 225.33 o 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