#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/36/2223698.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_2223698_Fobs loop_ _publ_author_name 'Sheng, Ning' _publ_section_title ; Chlorido[2-methoxy-6-(2-pyridylmethyliminomethyl)phenolato]zinc(II) ; _journal_coeditor_code CV2598 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1295 _journal_volume 65 _journal_year 2009 _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 104.789 _cell_angle_gamma 90.000 _cell_length_a 7.1013 _cell_length_b 18.2673 _cell_length_c 10.3241 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file cv2598Isup2.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 394.18 _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 3300.95 3599.34 68.85 o 2 0 0 9883.55 11616.34 217.14 o 3 0 0 3074.29 3026.49 62.02 o 4 0 0 328.73 298.04 11.91 o 5 0 0 812.79 801.61 24.11 o 6 0 0 457.93 495.14 19.46 o 7 0 0 114.48 110.10 10.46 o 8 0 0 233.99 216.71 16.12 o 1 1 0 451.53 531.64 6.99 o 2 1 0 947.11 1007.75 16.07 o 3 1 0 1124.71 1240.85 20.49 o 4 1 0 39.20 37.33 5.01 o 5 1 0 114.21 112.91 4.94 o 6 1 0 118.09 115.67 12.49 o 7 1 0 27.21 29.49 7.04 o 8 1 0 0.24 -1.14 4.82 o 0 2 0 24123.73 23778.52 447.21 o 1 2 0 3242.33 3381.55 45.81 o 2 2 0 5662.91 5973.77 65.97 o 3 2 0 1631.75 1498.14 19.31 o 4 2 0 1058.26 1021.35 15.13 o 5 2 0 1262.62 1257.58 16.27 o 6 2 0 799.67 842.98 19.05 o 7 2 0 95.94 104.60 16.99 o 8 2 0 197.86 187.77 10.73 o 1 3 0 66.86 72.59 2.66 o 2 3 0 1360.94 1359.79 16.99 o 3 3 0 13.54 11.80 1.77 o 4 3 0 278.35 292.10 6.69 o 5 3 0 22.33 20.32 2.84 o 6 3 0 3.82 2.00 5.45 o 7 3 0 174.06 184.02 9.45 o 8 3 0 197.63 204.13 10.99 o 0 4 0 113.79 51.56 3.20 o 1 4 0 1373.45 1694.24 24.55 o 2 4 0 1807.57 1763.06 21.52 o 3 4 0 10065.13 10139.77 111.56 o 4 4 0 364.95 316.22 7.11 o 5 4 0 564.02 530.88 10.42 o 6 4 0 1635.15 1573.42 34.42 o 7 4 0 311.31 288.69 11.67 o 8 4 0 22.13 24.16 5.05 o 1 5 0 1253.12 1218.56 13.51 o 2 5 0 1483.54 1462.43 18.55 o 3 5 0 523.67 590.44 9.75 o 4 5 0 963.79 964.58 14.77 o 5 5 0 169.53 162.14 5.70 o 6 5 0 21.34 22.17 4.51 o 7 5 0 143.21 146.62 8.66 o 8 5 0 364.55 352.64 20.04 o 0 6 0 22.05 14.52 2.47 o 1 6 0 288.56 370.86 5.75 o 2 6 0 1717.83 1569.32 20.03 o 3 6 0 15377.29 16121.14 175.51 o 4 6 0 1205.58 1169.75 17.27 o 5 6 0 93.97 86.74 4.51 o 6 6 0 1123.22 1082.90 22.87 o 7 6 0 275.99 270.00 11.39 o 8 6 0 43.64 49.36 8.28 o 1 7 0 91.28 55.24 2.72 o 2 7 0 2371.99 2306.72 28.31 o 3 7 0 17.29 17.90 6.34 o 4 7 0 3098.98 3152.63 63.93 o 5 7 0 1390.90 1307.78 19.76 o 6 7 0 48.15 45.55 7.26 o 7 7 0 65.10 80.77 6.15 o 8 7 0 45.83 48.73 7.42 o 0 8 0 1450.47 1260.42 20.64 o 1 8 0 1072.65 1064.11 12.99 o 2 8 0 931.73 942.87 10.66 o 3 8 0 5183.09 5413.67 62.44 o 4 8 0 1078.82 1097.60 18.96 o 5 8 0 121.56 98.11 6.49 o 6 8 0 546.26 545.84 18.66 o 7 8 0 120.27 131.13 9.51 o 1 9 0 388.46 325.83 8.01 o 2 9 0 1388.93 1265.99 13.70 o 3 9 0 278.38 317.68 6.69 o 4 9 0 2882.17 2933.08 32.85 o 5 9 0 1590.49 1607.71 25.07 o 6 9 0 61.51 62.02 5.39 o 7 9 0 33.38 43.95 6.95 o 0 10 0 6756.98 6588.67 107.70 o 1 10 0 1749.58 1732.64 28.91 o 2 10 0 230.06 239.66 7.09 o 3 10 0 12.28 6.67 2.05 o 4 10 0 47.68 47.29 3.43 o 5 10 0 214.52 222.67 8.11 o 6 10 0 293.88 320.94 10.37 o 7 10 0 113.25 119.43 9.85 o 1 11 0 5499.52 5508.90 89.50 o 2 11 0 2454.46 2402.04 31.61 o 3 11 0 344.17 348.67 7.55 o 4 11 0 739.55 729.48 12.13 o 5 11 0 121.91 120.03 6.41 o 6 11 0 30.92 34.51 4.80 o 7 11 0 103.52 108.61 21.79 o 0 12 0 823.85 776.61 15.80 o 1 12 0 493.48 503.35 8.48 o 2 12 0 40.66 40.20 3.59 o 3 12 0 19.62 23.91 3.36 o 4 12 0 54.31 53.03 3.77 o 5 12 0 164.84 173.49 9.70 o 6 12 0 22.91 26.84 4.73 o 7 12 0 30.05 31.91 7.58 o 1 13 0 6081.08 6167.40 72.40 o 2 13 0 2997.93 2933.31 38.24 o 3 13 0 0.06 -0.20 2.55 o 4 13 0 149.27 150.47 5.77 o 5 13 0 138.56 146.37 7.36 o 6 13 0 234.15 209.26 11.89 o 0 14 0 1527.16 1647.32 28.74 o 1 14 0 79.46 81.26 4.78 o 2 14 0 91.95 88.38 5.11 o 3 14 0 605.47 560.68 16.80 o 4 14 0 1.48 -0.85 3.24 o 5 14 0 0.11 -0.89 3.65 o 6 14 0 8.86 4.10 5.86 o 1 15 0 3902.72 4070.52 87.00 o 2 15 0 1125.27 1095.36 18.77 o 3 15 0 22.44 16.62 3.91 o 4 15 0 723.36 721.85 15.60 o 5 15 0 299.43 356.65 27.61 o 6 15 0 1.77 -4.87 5.50 o 0 16 0 2451.30 2495.91 59.12 o 1 16 0 527.55 522.04 14.37 o 2 16 0 1270.42 1239.66 24.31 o 3 16 0 77.97 64.96 5.43 o 4 16 0 18.53 17.21 5.90 o 5 16 0 2.92 -3.06 4.15 o 1 17 0 794.49 833.36 19.66 o 2 17 0 338.82 341.15 18.29 o 3 17 0 110.59 112.83 6.64 o 4 17 0 1071.25 1098.25 21.23 o 5 17 0 1178.35 1159.80 29.12 o 0 18 0 584.81 541.48 22.08 o 1 18 0 295.40 290.71 11.50 o 2 18 0 49.27 38.48 4.84 o 3 18 0 5.27 2.42 3.92 o 4 18 0 96.32 93.87 6.99 o 5 18 0 25.27 29.44 7.74 o 1 19 0 374.44 381.26 13.56 o 2 19 0 215.09 266.42 21.57 o 3 19 0 5.39 4.81 4.39 o 4 19 0 1034.68 1046.30 21.41 o 0 20 0 37.62 27.45 8.13 o 1 20 0 44.36 39.94 6.32 o 2 20 0 33.31 32.39 6.36 o 3 20 0 430.50 441.36 13.16 o 1 21 0 513.25 516.41 20.62 o 2 21 0 876.82 900.99 23.39 o 3 21 0 53.59 53.47 7.88 o 0 22 0 14.01 16.41 8.57 o 1 22 0 1.50 -4.73 5.12 o -8 1 1 589.93 617.15 25.13 o -7 1 1 212.86 203.03 7.66 o -6 1 1 275.77 260.04 7.68 o -5 1 1 736.14 680.09 12.16 o -4 1 1 3.31 7.50 2.44 o -3 1 1 5589.33 5629.01 108.93 o -2 1 1 34602.43 36450.57 399.94 o -1 1 1 577.75 381.71 9.15 o 0 1 1 19410.54 19359.12 686.65 o 1 1 1 6574.84 6666.29 88.84 o 2 1 1 9.24 4.47 2.83 o 3 1 1 957.18 879.55 16.23 o 4 1 1 725.44 657.25 12.16 o 5 1 1 164.52 172.78 7.75 o 6 1 1 1432.64 1421.46 31.74 o 7 1 1 1085.23 1054.85 24.08 o 8 1 1 28.89 34.70 6.46 o -8 2 1 43.70 26.85 6.18 o -7 2 1 5.13 1.61 3.16 o -6 2 1 42.68 39.01 3.63 o -5 2 1 90.98 79.71 4.07 o -4 2 1 191.55 193.04 5.29 o -3 2 1 6.82 10.33 3.63 o -2 2 1 16192.64 18448.52 173.57 o -1 2 1 1226.12 1501.61 15.23 o 0 2 1 4567.11 4992.71 66.50 o 1 2 1 1505.34 1713.39 24.91 o 2 2 1 1279.68 1348.66 63.02 o 3 2 1 16.63 21.77 1.95 o 4 2 1 817.47 838.34 11.55 o 5 2 1 30.13 23.89 3.95 o 6 2 1 522.86 513.23 14.67 o 7 2 1 29.59 19.39 5.65 o 8 2 1 68.39 72.52 10.89 o -8 3 1 14.82 25.46 6.05 o -7 3 1 61.71 62.88 5.61 o -6 3 1 1376.79 1360.08 23.21 o -5 3 1 2094.28 2023.12 27.05 o -4 3 1 43.14 29.59 2.48 o -3 3 1 2492.57 2413.66 29.04 o -2 3 1 14240.35 14947.20 141.12 o -1 3 1 41.08 33.90 1.28 o 0 3 1 5976.97 6104.54 66.63 o 1 3 1 7138.92 7211.82 96.39 o 2 3 1 319.55 317.46 5.97 o 3 3 1 3292.91 3348.09 39.36 o 4 3 1 5537.62 5522.24 63.63 o 5 3 1 100.32 106.25 6.47 o 6 3 1 32.90 35.85 7.84 o 7 3 1 625.18 616.40 26.22 o 8 3 1 0.11 0.94 5.88 o -8 4 1 53.53 49.89 13.44 o -7 4 1 18.04 24.02 4.15 o -6 4 1 11.02 13.36 3.82 o -5 4 1 647.29 665.91 20.28 o -4 4 1 292.32 283.26 8.02 o -3 4 1 13.41 7.82 1.40 o -2 4 1 304.54 307.98 4.96 o -1 4 1 6623.30 7137.15 68.28 o 0 4 1 4239.68 4637.64 51.74 o 1 4 1 273.96 328.28 5.58 o 2 4 1 503.79 474.96 6.64 o 3 4 1 92.87 110.97 3.84 o 4 4 1 8.80 5.95 2.13 o 5 4 1 794.03 766.67 17.50 o 6 4 1 249.85 250.97 10.32 o 7 4 1 8.08 7.11 8.64 o 8 4 1 60.06 68.52 7.73 o -8 5 1 170.86 174.42 10.46 o -7 5 1 28.40 37.92 13.73 o -6 5 1 1226.00 1196.25 17.02 o -5 5 1 6234.68 6133.06 62.53 o -4 5 1 1042.11 1080.71 14.18 o -3 5 1 11.88 5.79 1.38 o -2 5 1 241.87 177.53 3.71 o -1 5 1 433.80 505.90 6.75 o 0 5 1 2150.64 1949.55 128.23 o 1 5 1 3257.63 3025.61 35.13 o 2 5 1 133.90 129.95 3.97 o 3 5 1 8088.36 8524.98 82.71 o 4 5 1 5844.29 5787.48 66.64 o 5 5 1 313.57 306.46 10.46 o 6 5 1 153.95 149.21 9.66 o 7 5 1 229.55 243.06 11.41 o 8 5 1 2.25 6.19 5.12 o -8 6 1 80.15 88.85 8.55 o -7 6 1 162.97 179.71 10.14 o -6 6 1 142.80 150.21 6.66 o -5 6 1 241.31 260.42 8.45 o -4 6 1 3733.08 3872.81 40.71 o -3 6 1 189.91 160.81 4.16 o -2 6 1 20.91 30.34 1.79 o -1 6 1 7.08 8.55 1.21 o 0 6 1 2.84 5.40 1.04 o 1 6 1 3035.97 3326.75 38.71 o 2 6 1 9667.58 10384.02 99.45 o 3 6 1 3492.75 3762.64 48.32 o 4 6 1 242.77 221.34 6.17 o 5 6 1 161.74 144.74 7.58 o 6 6 1 467.06 449.64 14.10 o 7 6 1 406.77 374.71 18.08 o -8 7 1 199.92 217.06 12.41 o -7 7 1 61.95 56.43 6.82 o -6 7 1 967.26 967.99 29.32 o -5 7 1 1036.03 997.78 14.48 o -4 7 1 198.30 190.13 5.30 o -3 7 1 3107.12 3190.85 33.73 o -2 7 1 755.54 639.64 8.99 o -1 7 1 1.42 2.61 1.12 o 0 7 1 1277.43 1168.97 15.48 o 1 7 1 10049.02 10674.19 117.86 o 2 7 1 45.91 47.50 2.27 o 3 7 1 1674.61 1666.76 19.19 o 4 7 1 2910.99 2856.40 35.91 o 5 7 1 42.28 39.09 4.72 o 6 7 1 462.94 438.83 13.87 o 7 7 1 34.84 37.44 7.84 o -8 8 1 76.32 88.29 9.13 o -7 8 1 568.45 549.26 17.78 o -6 8 1 328.31 329.92 9.88 o -5 8 1 61.76 79.07 4.09 o -4 8 1 3337.35 3386.60 36.65 o -3 8 1 100.24 76.09 3.63 o -2 8 1 14.88 7.10 1.76 o -1 8 1 253.79 193.02 4.32 o 0 8 1 3.19 9.56 1.55 o 1 8 1 684.75 1045.82 14.69 o 2 8 1 12056.38 12736.20 140.90 o 3 8 1 163.68 95.18 3.85 o 4 8 1 10.29 9.51 3.39 o 5 8 1 1063.43 1044.62 22.31 o 6 8 1 184.20 187.67 9.54 o 7 8 1 85.45 94.72 8.24 o -7 9 1 0.67 3.33 4.88 o -6 9 1 47.12 48.91 4.89 o -5 9 1 729.26 726.22 12.13 o -4 9 1 374.04 400.90 8.07 o -3 9 1 899.18 846.96 12.08 o -2 9 1 2498.83 2367.25 26.07 o -1 9 1 406.25 424.09 6.58 o 0 9 1 1448.50 1357.77 18.30 o 1 9 1 2125.57 2017.04 45.17 o 2 9 1 859.62 985.86 14.76 o 3 9 1 969.35 1034.39 23.13 o 4 9 1 284.00 283.89 12.20 o 5 9 1 1.62 1.85 3.64 o 6 9 1 486.54 475.65 14.88 o 7 9 1 720.61 717.92 19.97 o -7 10 1 257.14 271.42 21.35 o -6 10 1 362.50 405.20 14.83 o -5 10 1 34.61 39.58 5.18 o -4 10 1 1875.10 1819.65 22.52 o -3 10 1 365.74 329.86 6.97 o -2 10 1 112.22 93.06 3.70 o -1 10 1 2658.60 2656.77 28.38 o 0 10 1 1225.92 1130.57 16.15 o 1 10 1 25.56 13.58 1.80 o 2 10 1 2418.63 2267.63 29.16 o 3 10 1 494.33 436.36 11.94 o 4 10 1 351.91 382.41 12.06 o 5 10 1 293.49 297.36 11.17 o 6 10 1 489.15 494.09 15.56 o 7 10 1 261.48 257.96 10.65 o -7 11 1 3.43 -0.67 5.21 o -6 11 1 55.83 65.40 15.61 o -5 11 1 8.79 5.35 2.66 o -4 11 1 86.65 79.60 4.51 o -3 11 1 1149.49 1107.35 15.30 o -2 11 1 1739.12 1663.43 20.23 o -1 11 1 754.06 806.90 13.04 o 0 11 1 101.27 77.57 3.15 o 1 11 1 1781.75 1725.05 20.29 o 2 11 1 23.48 18.05 2.88 o 3 11 1 3.42 3.25 3.00 o 4 11 1 115.07 106.10 7.48 o 5 11 1 19.54 14.22 4.42 o 6 11 1 219.87 228.24 9.26 o 7 11 1 425.11 395.07 15.40 o -7 12 1 77.10 101.73 9.58 o -6 12 1 160.43 179.39 22.15 o -5 12 1 163.62 156.15 6.35 o -4 12 1 758.77 747.90 12.53 o -3 12 1 545.05 531.60 9.72 o -2 12 1 2326.84 2294.45 30.73 o -1 12 1 14611.61 14365.47 159.69 o 0 12 1 4416.62 4359.82 45.24 o 1 12 1 76.79 78.39 3.70 o 2 12 1 979.06 986.58 16.62 o 3 12 1 135.73 129.33 6.04 o 4 12 1 154.88 145.46 6.80 o 5 12 1 569.00 601.24 14.33 o 6 12 1 71.64 100.75 9.74 o -7 13 1 3.21 6.32 13.14 o -6 13 1 0.43 -0.35 4.56 o -5 13 1 60.25 61.99 4.48 o -4 13 1 0.42 -0.22 2.59 o -3 13 1 348.14 350.34 8.06 o -2 13 1 204.94 221.54 7.10 o -1 13 1 169.55 207.68 10.28 o 0 13 1 225.72 243.79 5.84 o 1 13 1 307.01 251.99 26.77 o 2 13 1 19.36 14.68 3.06 o 3 13 1 144.44 136.96 6.54 o 4 13 1 21.00 19.31 3.95 o 5 13 1 78.22 73.89 5.90 o 6 13 1 89.65 88.67 6.86 o -6 14 1 227.08 253.53 20.99 o -5 14 1 175.18 193.18 14.23 o -4 14 1 1265.96 1253.61 28.51 o -3 14 1 199.05 192.81 9.71 o -2 14 1 117.01 109.20 5.47 o -1 14 1 16402.91 16552.59 184.11 o 0 14 1 978.30 943.47 15.70 o 1 14 1 7.70 2.28 1.89 o 2 14 1 837.49 829.78 15.45 o 3 14 1 247.65 249.97 10.75 o 4 14 1 599.57 595.61 14.09 o 5 14 1 418.58 449.96 12.86 o 6 14 1 357.81 365.65 14.39 o -6 15 1 21.60 21.28 6.47 o -5 15 1 365.99 346.95 14.72 o -4 15 1 230.66 228.89 13.69 o -3 15 1 0.31 6.43 3.34 o -2 15 1 122.64 117.63 5.81 o -1 15 1 152.81 233.99 12.78 o 0 15 1 85.82 102.27 5.05 o 1 15 1 89.31 82.49 6.05 o 2 15 1 84.66 86.52 8.95 o 3 15 1 334.14 334.32 10.06 o 4 15 1 72.93 81.42 6.32 o 5 15 1 0.14 -3.66 3.66 o 6 15 1 0.05 -2.98 5.77 o -6 16 1 291.01 316.95 15.64 o -5 16 1 111.11 114.23 9.67 o -4 16 1 1267.49 1288.06 22.76 o -3 16 1 1778.72 1773.03 27.43 o -2 16 1 589.94 585.12 12.83 o -1 16 1 717.35 766.46 14.62 o 0 16 1 132.67 138.41 7.60 o 1 16 1 1149.31 1148.02 23.83 o 2 16 1 1861.69 1800.63 27.44 o 3 16 1 905.07 885.65 17.66 o 4 16 1 244.31 229.05 10.03 o 5 16 1 473.14 514.07 14.28 o -5 17 1 9.71 11.91 6.21 o -4 17 1 55.39 46.86 7.09 o -3 17 1 17.54 12.49 4.00 o -2 17 1 28.49 16.37 3.82 o -1 17 1 36.98 36.37 4.10 o 0 17 1 1.57 2.54 3.80 o 1 17 1 8.88 16.89 4.65 o 2 17 1 17.73 16.09 3.99 o 3 17 1 9.42 8.87 4.06 o 4 17 1 23.77 25.48 5.17 o 5 17 1 15.68 12.36 5.20 o -5 18 1 81.58 97.41 9.70 o -4 18 1 685.88 732.11 21.36 o -3 18 1 995.26 1015.48 19.55 o -2 18 1 59.63 59.64 5.31 o -1 18 1 44.69 54.74 6.06 o 0 18 1 109.91 103.76 7.28 o 1 18 1 569.22 561.67 16.17 o 2 18 1 2306.38 2370.86 50.02 o 3 18 1 934.60 936.89 22.40 o 4 18 1 1.11 -0.53 4.28 o -4 19 1 18.70 14.56 6.27 o -3 19 1 33.02 32.09 5.00 o -2 19 1 26.12 24.39 4.57 o -1 19 1 12.08 6.24 4.52 o 0 19 1 15.22 22.41 5.12 o 1 19 1 195.40 208.73 10.51 o 2 19 1 0.97 -4.42 4.42 o 3 19 1 87.64 100.39 7.16 o 4 19 1 134.14 128.91 8.18 o -3 20 1 117.89 126.27 10.59 o -2 20 1 124.63 115.94 8.54 o -1 20 1 586.98 574.77 17.07 o 0 20 1 186.90 174.50 12.20 o 1 20 1 113.57 116.56 11.76 o 2 20 1 1443.91 1563.35 32.84 o 3 20 1 672.89 673.85 21.58 o -3 21 1 0.56 5.54 8.06 o -2 21 1 3.87 0.90 6.46 o -1 21 1 8.33 11.43 5.42 o 0 21 1 14.42 20.00 6.17 o 1 21 1 95.44 102.64 8.68 o 2 21 1 2.33 8.79 5.85 o -1 22 1 957.63 953.16 24.25 o 0 22 1 662.51 663.22 19.82 o 1 22 1 53.76 50.92 7.45 o -7 0 2 243.46 252.43 10.15 o -6 0 2 76.71 80.64 4.63 o -4 0 2 299.71 424.85 10.00 o -3 0 2 378.17 394.91 8.39 o -2 0 2 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