#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219745.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_2219745_Fobs loop_ _publ_author_name 'Xian, Hui-Duo' 'Liu, Jian-Feng' 'Li, Hua-Qiong' 'Zhao, Guo-Liang' _publ_section_title ; Bis{(E)-2-methoxy-6-[(4-methylphenyl)iminomethyl]phenolato}zinc(II) ; _journal_coeditor_code AT2636 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1422 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.588 _cell_angle_gamma 90.000 _cell_length_a 14.0698 _cell_length_b 16.3828 _cell_length_c 12.0532 _exptl_crystal_F_000 1135.79 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file at2636Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' x in Cc New: C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 309.45 _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' '-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 0 373.79 323.98 11.17 o 4 0 0 983.93 1010.59 24.82 o 6 0 0 11020.33 10322.79 123.61 o 8 0 0 14401.04 14338.14 171.16 o 10 0 0 1980.79 1968.36 42.19 o 12 0 0 82.79 82.25 13.33 o 14 0 0 2429.20 2576.78 71.41 o 16 0 0 1561.59 1824.48 95.22 o 1 1 0 59272.29 59228.26 816.95 o 3 1 0 43643.41 42684.07 705.46 o 5 1 0 5093.80 4998.38 46.82 o 7 1 0 7656.99 7741.84 70.16 o 9 1 0 3691.75 3451.90 40.70 o 11 1 0 5314.32 5450.57 60.12 o 13 1 0 204.53 178.40 14.20 o 15 1 0 2047.62 2151.25 55.62 o 17 1 0 598.80 670.43 46.51 o 0 2 0 20402.87 22479.36 578.32 o 2 2 0 510.83 591.33 20.64 o 4 2 0 13206.74 13358.12 138.41 o 6 2 0 8878.22 8692.02 75.77 o 8 2 0 4472.30 4298.69 43.06 o 10 2 0 4715.61 4575.30 51.55 o 12 2 0 13.55 -0.62 6.96 o 14 2 0 536.13 539.73 29.22 o 16 2 0 418.25 454.24 30.56 o 1 3 0 7533.74 8122.80 114.43 o 3 3 0 22160.60 24914.90 271.68 o 5 3 0 5134.65 5100.39 53.15 o 7 3 0 6012.01 5770.29 56.03 o 9 3 0 2767.59 2748.45 33.11 o 11 3 0 820.34 853.20 20.35 o 13 3 0 12.60 13.12 10.05 o 15 3 0 489.76 480.13 29.66 o 17 3 0 379.60 381.45 38.03 o 0 4 0 5822.35 6043.29 189.84 o 2 4 0 1243.87 1144.86 20.57 o 4 4 0 3755.68 3940.29 52.35 o 6 4 0 1372.48 1422.37 18.86 o 8 4 0 423.10 372.82 10.95 o 10 4 0 4679.94 4586.01 48.99 o 12 4 0 77.24 47.42 8.87 o 14 4 0 588.65 597.20 30.86 o 16 4 0 913.39 906.05 39.37 o 1 5 0 8283.41 8978.45 140.71 o 3 5 0 358.54 228.36 25.46 o 5 5 0 875.04 968.68 14.68 o 7 5 0 65.01 51.06 5.50 o 9 5 0 1340.87 1329.34 21.56 o 11 5 0 793.45 815.33 19.18 o 13 5 0 1417.46 1433.70 36.93 o 15 5 0 605.03 651.55 36.65 o 0 6 0 3368.30 3355.99 146.25 o 2 6 0 15.06 14.39 5.89 o 4 6 0 14089.00 14678.08 120.98 o 6 6 0 2418.36 2392.47 27.48 o 8 6 0 23.54 20.38 5.31 o 10 6 0 4024.08 3942.19 48.26 o 12 6 0 1435.34 1497.51 33.44 o 14 6 0 130.02 139.18 19.61 o 16 6 0 112.15 113.79 23.14 o 1 7 0 382.37 395.71 21.44 o 3 7 0 558.53 483.79 22.07 o 5 7 0 2812.39 3004.78 31.76 o 7 7 0 6128.80 6270.04 57.50 o 9 7 0 1648.67 1615.27 25.02 o 11 7 0 784.67 857.51 24.95 o 13 7 0 44.44 48.63 14.87 o 15 7 0 147.42 205.77 49.82 o 0 8 0 253.68 315.74 19.42 o 2 8 0 1356.29 1760.69 26.91 o 4 8 0 3698.86 3960.35 55.42 o 6 8 0 43.89 18.73 5.31 o 8 8 0 965.73 966.38 18.88 o 10 8 0 273.04 260.73 17.47 o 12 8 0 17.96 11.12 14.15 o 14 8 0 19.02 30.92 19.97 o 16 8 0 0.66 20.51 23.26 o 1 9 0 1263.76 1585.59 43.91 o 3 9 0 103.92 105.45 11.29 o 5 9 0 22.25 21.50 5.69 o 7 9 0 505.60 463.31 15.35 o 9 9 0 1729.63 1753.82 40.44 o 11 9 0 153.86 125.41 15.99 o 13 9 0 0.10 -12.70 16.49 o 15 9 0 13.45 37.33 23.82 o 0 10 0 1837.98 1947.82 37.48 o 2 10 0 1347.80 1494.71 26.74 o 4 10 0 11.54 13.04 5.21 o 6 10 0 1709.21 1831.47 46.70 o 8 10 0 3958.96 3858.28 63.70 o 10 10 0 377.93 377.12 24.81 o 12 10 0 20.79 17.84 18.14 o 14 10 0 15.77 45.49 31.10 o 1 11 0 1641.73 1675.19 38.03 o 3 11 0 138.36 140.90 11.52 o 5 11 0 1677.35 1660.38 32.00 o 7 11 0 1042.61 1061.92 31.39 o 9 11 0 872.15 829.61 44.43 o 11 11 0 295.97 308.12 67.19 o 13 11 0 304.35 209.51 30.93 o 0 12 0 552.26 630.03 32.08 o 2 12 0 974.32 969.91 32.17 o 4 12 0 172.59 145.63 15.39 o 6 12 0 63.29 57.89 12.17 o 8 12 0 622.46 656.35 28.08 o 10 12 0 489.05 426.49 28.94 o 12 12 0 613.85 598.39 42.80 o 14 12 0 54.36 18.58 32.16 o 1 13 0 853.14 864.58 41.94 o 3 13 0 21.18 10.21 10.85 o 5 13 0 17.14 8.85 8.12 o 7 13 0 507.96 534.58 25.53 o 9 13 0 937.02 916.76 44.64 o 11 13 0 293.11 298.90 33.70 o 13 13 0 34.36 49.10 31.51 o 0 14 0 377.12 382.45 30.31 o 2 14 0 180.44 190.56 17.02 o 4 14 0 15.97 13.33 11.07 o 6 14 0 924.64 898.15 68.85 o 8 14 0 804.84 836.66 43.53 o 10 14 0 313.10 311.60 59.89 o 12 14 0 106.74 106.13 30.75 o 1 15 0 356.56 340.72 21.82 o 3 15 0 1192.34 1208.78 35.70 o 5 15 0 810.48 878.22 65.12 o 7 15 0 600.00 490.50 56.37 o 9 15 0 374.26 337.00 52.94 o 11 15 0 414.37 414.04 39.34 o 0 16 0 1598.41 1652.77 80.93 o 2 16 0 1942.21 1946.39 84.35 o 4 16 0 1377.33 1391.67 78.31 o 6 16 0 589.87 600.91 60.80 o 8 16 0 638.32 593.47 63.51 o 10 16 0 379.22 411.38 59.89 o 1 17 0 2707.04 2696.21 76.22 o 3 17 0 1351.17 1273.70 75.89 o 5 17 0 507.34 540.52 58.68 o 7 17 0 1011.44 911.24 73.98 o 9 17 0 306.74 303.58 53.45 o 0 18 0 869.53 774.65 62.41 o 2 18 0 1232.46 1214.60 53.52 o 4 18 0 1152.44 1179.28 78.31 o 6 18 0 205.08 311.53 53.55 o 8 18 0 454.97 432.01 61.70 o 1 19 0 270.47 303.89 34.01 o 3 19 0 619.69 561.56 61.70 o 5 19 0 153.05 184.60 44.69 o 7 19 0 270.96 220.54 49.42 o 0 20 0 4.43 -8.46 31.10 o 2 20 0 309.68 343.24 54.15 o 4 20 0 70.72 63.72 37.54 o 1 21 0 54.04 60.19 37.04 o -17 1 1 257.53 229.51 25.75 o -15 1 1 66.84 76.47 14.98 o -13 1 1 395.32 416.42 18.63 o -11 1 1 4.41 8.03 6.36 o -9 1 1 1.57 4.21 4.64 o -7 1 1 937.78 883.47 20.85 o -5 1 1 116.84 140.71 6.41 o -3 1 1 18643.85 19507.77 214.09 o -1 1 1 1224.39 1262.29 16.34 o 1 1 1 589.48 667.31 14.72 o 3 1 1 7048.46 7613.99 79.77 o 5 1 1 149.32 170.41 5.54 o 7 1 1 54.78 63.27 6.66 o 9 1 1 401.44 339.39 13.25 o 11 1 1 699.36 737.09 20.81 o 13 1 1 337.66 329.32 35.32 o 15 1 1 90.14 90.39 23.91 o -16 2 1 477.18 510.69 31.70 o -14 2 1 930.35 953.86 25.12 o -12 2 1 28.33 33.42 7.95 o -10 2 1 1048.13 944.94 20.42 o -8 2 1 458.00 389.19 11.76 o -6 2 1 6132.57 6168.29 53.27 o -4 2 1 2894.90 3118.10 59.50 o -2 2 1 14343.35 15242.14 153.79 o 0 2 1 2801.37 3203.54 42.14 o 2 2 1 12055.72 13387.77 135.12 o 4 2 1 1017.03 1047.77 16.45 o 6 2 1 9.79 2.18 3.54 o 8 2 1 7.30 4.94 5.26 o 10 2 1 328.45 328.77 14.14 o 12 2 1 160.43 162.29 17.89 o 14 2 1 612.72 601.54 30.85 o 16 2 1 2.41 -8.38 19.07 o -17 3 1 21.82 -8.79 16.48 o -15 3 1 678.13 663.36 33.35 o -13 3 1 3676.37 3814.65 51.05 o -11 3 1 393.95 397.71 14.90 o -9 3 1 26.22 13.58 5.05 o -7 3 1 7420.96 7358.48 62.74 o -5 3 1 404.65 409.15 9.06 o -3 3 1 2956.17 3418.08 60.39 o -1 3 1 185.75 152.26 6.53 o 1 3 1 71055.16 74683.41 974.20 o 3 3 1 9657.47 10896.18 114.08 o 5 3 1 3125.99 3172.12 37.04 o 7 3 1 37.72 26.83 5.13 o 9 3 1 2170.56 2181.18 28.60 o 11 3 1 148.74 160.36 14.67 o 13 3 1 235.59 188.38 20.04 o 15 3 1 8.64 13.84 15.93 o -16 4 1 42.21 36.10 17.16 o -14 4 1 173.78 185.99 19.46 o -12 4 1 1589.81 1550.82 26.70 o -10 4 1 172.14 180.97 9.27 o -8 4 1 115.98 90.92 6.74 o -6 4 1 876.13 829.31 14.16 o -4 4 1 2390.34 2132.95 31.32 o -2 4 1 1506.44 1623.01 36.87 o 0 4 1 2466.64 2907.51 38.00 o 2 4 1 72355.20 76559.55 856.36 o 4 4 1 20911.96 22010.36 246.26 o 6 4 1 1458.38 1315.99 17.86 o 8 4 1 3118.88 3227.18 34.84 o 10 4 1 490.22 503.98 16.20 o 12 4 1 556.32 556.20 27.29 o 14 4 1 118.46 127.43 27.85 o 16 4 1 260.04 257.93 33.80 o -17 5 1 29.25 22.93 18.98 o -15 5 1 235.56 235.62 31.41 o -13 5 1 510.30 497.66 18.81 o -11 5 1 49.48 48.00 7.04 o -9 5 1 1285.75 1132.90 20.13 o -7 5 1 680.08 602.34 13.23 o -5 5 1 4887.52 4873.57 43.76 o -3 5 1 2833.83 2812.09 45.77 o -1 5 1 13971.55 14441.62 215.05 o 1 5 1 1067.96 1140.26 21.27 o 3 5 1 11397.07 11936.32 141.08 o 5 5 1 7943.30 8112.97 105.53 o 7 5 1 10947.90 11306.88 96.78 o 9 5 1 584.48 617.63 16.45 o 11 5 1 1767.20 1653.07 38.31 o 13 5 1 1642.45 1635.85 46.78 o 15 5 1 301.03 314.95 61.49 o -16 6 1 136.03 125.32 21.62 o -14 6 1 815.50 861.56 35.53 o -12 6 1 1301.01 1277.53 28.00 o -10 6 1 1063.18 1034.97 20.44 o -8 6 1 5274.72 5034.57 49.67 o -6 6 1 5203.35 5093.87 47.24 o -4 6 1 16876.81 17375.63 162.38 o -2 6 1 1262.77 1225.98 23.08 o 0 6 1 2467.81 2292.63 40.11 o 2 6 1 11829.55 12448.22 129.04 o 4 6 1 5793.39 6841.21 80.10 o 6 6 1 818.83 775.35 16.10 o 8 6 1 3098.58 3061.36 41.48 o 10 6 1 4311.09 4261.29 63.70 o 12 6 1 1822.63 1810.16 37.07 o 14 6 1 630.14 682.64 33.62 o 16 6 1 76.29 76.23 26.06 o -15 7 1 1109.81 1179.73 43.52 o -13 7 1 2034.12 2114.95 46.76 o -11 7 1 1117.12 1062.49 24.34 o -9 7 1 572.78 533.58 30.38 o -7 7 1 6260.11 6384.94 58.61 o -5 7 1 12584.03 12260.64 96.74 o -3 7 1 7690.02 7950.30 79.18 o -1 7 1 1235.09 1161.82 23.46 o 1 7 1 2541.55 2542.11 59.00 o 3 7 1 23935.83 25850.46 255.25 o 5 7 1 686.91 884.98 16.74 o 7 7 1 1550.79 1515.27 36.51 o 9 7 1 2313.79 2345.32 42.73 o 11 7 1 1820.30 1867.09 49.72 o 13 7 1 816.84 765.80 44.14 o 15 7 1 156.22 165.78 65.58 o -16 8 1 131.93 90.99 25.91 o -14 8 1 1896.53 2015.78 190.29 o -12 8 1 4229.14 4212.82 61.79 o -10 8 1 2369.29 2396.04 44.02 o -8 8 1 5074.04 5136.28 56.45 o -6 8 1 4410.59 4410.39 49.21 o -4 8 1 9762.97 9895.67 87.10 o -2 8 1 3488.29 3622.12 50.90 o 0 8 1 2921.62 2845.60 39.61 o 2 8 1 3934.14 3861.84 46.14 o 4 8 1 2364.95 2131.17 31.96 o 6 8 1 3545.40 3789.53 49.03 o 8 8 1 211.25 258.63 16.79 o 10 8 1 138.94 177.27 25.88 o 12 8 1 1050.37 1059.64 47.94 o 14 8 1 823.57 947.37 51.64 o -15 9 1 476.12 511.97 42.21 o -13 9 1 1423.14 1381.96 85.51 o -11 9 1 3952.14 4065.90 69.60 o -9 9 1 4639.01 4727.09 61.46 o -7 9 1 5629.29 5357.05 89.24 o -5 9 1 3125.71 3131.35 54.57 o -3 9 1 12126.88 12527.28 98.36 o -1 9 1 577.35 599.82 15.84 o 1 9 1 209.80 121.16 10.02 o 3 9 1 5461.55 5809.25 73.42 o 5 9 1 6121.89 5899.58 67.62 o 7 9 1 187.31 195.64 15.53 o 9 9 1 481.16 523.19 23.72 o 11 9 1 546.75 661.02 36.16 o 13 9 1 1120.86 1219.94 55.57 o 15 9 1 75.61 99.49 29.95 o -14 10 1 780.23 844.23 49.30 o -12 10 1 994.15 1039.02 48.70 o -10 10 1 786.97 860.19 30.47 o -8 10 1 3338.81 3518.52 51.46 o -6 10 1 8391.76 8280.08 80.57 o -4 10 1 4690.51 4709.28 45.97 o -2 10 1 3326.93 3235.80 34.89 o 0 10 1 17.33 20.03 6.33 o 2 10 1 5090.31 5049.75 68.54 o 4 10 1 1996.46 1909.05 32.51 o 6 10 1 1042.62 1073.29 29.57 o 8 10 1 1928.30 2061.73 44.24 o 10 10 1 1055.89 1064.13 39.60 o 12 10 1 1261.06 1231.66 90.24 o 14 10 1 445.67 562.98 45.09 o -15 11 1 28.10 9.06 56.17 o -13 11 1 573.55 641.94 43.90 o -11 11 1 381.72 392.02 33.28 o -9 11 1 334.10 333.62 21.40 o -7 11 1 690.23 683.69 28.55 o -5 11 1 7520.22 7649.78 85.93 o -3 11 1 3083.75 3168.95 52.54 o -1 11 1 764.80 776.44 21.80 o 1 11 1 1823.35 1714.95 30.27 o 3 11 1 1681.28 1851.39 37.87 o 5 11 1 2185.94 2219.39 43.66 o 7 11 1 1120.15 1201.08 33.67 o 9 11 1 1561.95 1596.16 51.84 o 11 11 1 1385.68 1262.87 54.42 o 13 11 1 1304.91 1451.95 62.67 o -14 12 1 14.91 25.71 24.29 o -12 12 1 405.21 393.13 36.44 o -10 12 1 363.80 359.27 37.14 o -8 12 1 143.73 153.18 17.68 o -6 12 1 8.46 0.88 7.31 o -4 12 1 1799.58 1858.72 40.40 o -2 12 1 5990.60 6347.31 86.14 o 0 12 1 427.29 392.25 21.87 o 2 12 1 775.96 803.59 25.04 o 4 12 1 3041.08 3063.48 66.80 o 6 12 1 2166.31 2276.50 46.96 o 8 12 1 216.59 231.10 19.47 o 10 12 1 725.48 719.80 43.05 o 12 12 1 1237.48 1392.72 60.39 o -13 13 1 234.73 259.49 34.06 o -11 13 1 308.37 354.18 42.63 o -9 13 1 326.28 404.57 43.28 o -7 13 1 82.24 58.29 11.31 o -5 13 1 799.43 775.96 28.14 o -3 13 1 336.55 332.32 19.70 o -1 13 1 1781.89 1857.80 40.92 o 1 13 1 378.61 384.08 28.34 o 3 13 1 2390.24 2276.12 39.29 o 5 13 1 1385.70 1369.60 36.06 o 7 13 1 444.11 510.73 25.36 o 9 13 1 214.10 294.65 31.74 o 11 13 1 97.28 66.96 39.26 o 13 13 1 352.71 419.53 41.75 o -12 14 1 207.22 245.27 35.93 o -10 14 1 196.70 218.34 36.09 o -8 14 1 124.44 114.95 34.83 o -6 14 1 346.47 368.08 25.35 o -4 14 1 233.61 208.69 27.74 o -2 14 1 145.62 172.96 21.21 o 0 14 1 435.23 436.31 22.49 o 2 14 1 1112.72 1207.85 55.57 o 4 14 1 384.66 375.20 26.94 o 6 14 1 1054.35 1096.78 38.97 o 8 14 1 3.37 22.58 28.33 o 10 14 1 53.20 41.82 22.13 o 12 14 1 29.54 44.70 35.68 o -11 15 1 142.69 122.70 43.58 o -9 15 1 136.08 103.57 35.73 o -7 15 1 15.81 1.51 23.86 o -5 15 1 561.67 586.91 36.33 o -3 15 1 236.29 228.48 19.37 o -1 15 1 294.05 319.09 21.28 o 1 15 1 54.03 41.56 12.93 o 3 15 1 212.50 144.32 24.98 o 5 15 1 785.03 787.53 44.94 o 7 15 1 38.48 6.64 27.08 o 9 15 1 87.18 90.26 24.46 o 11 15 1 2.00 -21.27 21.27 o -10 16 1 74.04 12.88 33.82 o -8 16 1 20.11 -2.01 25.97 o -6 16 1 30.33 65.33 31.61 o -4 16 1 65.04 72.67 21.66 o -2 16 1 509.25 505.54 34.55 o 0 16 1 193.60 200.94 26.47 o 2 16 1 35.29 10.47 26.27 o 4 16 1 8.12 19.73 24.46 o 6 16 1 241.10 171.92 39.76 o 8 16 1 0.27 25.16 30.70 o 10 16 1 7.20 5.26 22.01 o -9 17 1 0.11 -26.27 26.27 o -7 17 1 143.65 136.49 38.25 o -5 17 1 2.71 3.22 27.18 o -3 17 1 1.89 8.16 17.53 o -1 17 1 247.90 234.89 28.75 o 1 17 1 171.78 116.96 34.42 o 3 17 1 5.61 -13.59 26.17 o 5 17 1 151.61 48.82 32.01 o 7 17 1 22.17 3.93 31.81 o 9 17 1 0.15 3.22 33.72 o -8 18 1 14.63 -23.15 26.27 o -6 18 1 40.50 73.08 33.62 o -4 18 1 147.50 128.03 37.95 o -2 18 1 157.32 118.18 25.33 o 0 18 1 143.66 125.41 25.29 o 2 18 1 0.29 -13.29 27.98 o 4 18 1 0.96 -19.73 27.58 o 6 18 1 7.29 27.28 33.32 o 8 18 1 0.18 -28.28 28.28 o -7 19 1 46.52 53.15 38.15 o -5 19 1 11.74 7.85 29.69 o -3 19 1 485.19 487.45 40.09 o -1 19 1 5.60 7.19 20.88 o 1 19 1 120.54 172.32 44.79 o 3 19 1 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