#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/98/2209893.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_2209893_Fobs loop_ _publ_author_name 'Wang, Jing' 'Zhu, Dong-Sheng' 'Shao, Kui-Zhan' 'Xu, Lin' _publ_section_title ; {2,2'-[Ethane-1,2-diylbis(nitrilomethylidyne)]diphenoxyacetato}zinc(II) methanol solvate ; _journal_coeditor_code HY2007 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1884 _journal_page_last m1886 _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 101.974 _cell_angle_gamma 90.000 _cell_length_a 8.1996 _cell_length_b 18.2744 _cell_length_c 14.1908 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8085 _[local]_cod_data_source_file hy2007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P023m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.26 _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 4072.87 4344.18 85.56 o 2 0 0 244.13 281.73 28.51 o 3 0 0 13381.93 13973.17 274.18 o 4 0 0 11534.32 11819.90 196.60 o 5 0 0 898.92 1005.49 70.06 o 6 0 0 2.96 -11.88 27.33 o 7 0 0 3489.44 3441.74 149.70 o 8 0 0 248.58 310.78 68.02 o 9 0 0 18.29 74.38 65.63 o 1 1 0 10080.52 10733.52 140.20 o 2 1 0 331.76 299.20 23.17 o 3 1 0 1997.98 1974.57 50.77 o 4 1 0 1008.36 1008.23 43.95 o 5 1 0 655.84 694.40 38.16 o 6 1 0 412.36 519.00 46.17 o 7 1 0 36.85 0.07 24.08 o 8 1 0 270.69 273.34 46.42 o 9 1 0 363.54 410.52 75.70 o 0 2 0 27097.65 27106.38 239.18 o 1 2 0 3689.78 4015.29 54.63 o 2 2 0 4953.85 5199.81 54.87 o 3 2 0 4539.79 4411.52 69.32 o 4 2 0 914.62 864.04 36.29 o 5 2 0 312.72 356.00 31.14 o 6 2 0 34.78 45.56 24.41 o 7 2 0 499.61 500.24 50.48 o 8 2 0 97.76 91.51 70.49 o 9 2 0 4.05 -27.72 38.64 o 1 3 0 14105.65 14805.58 119.07 o 2 3 0 11983.84 12212.86 161.74 o 3 3 0 533.28 515.58 25.50 o 4 3 0 222.52 224.46 23.42 o 5 3 0 1079.73 996.47 43.42 o 6 3 0 925.03 978.00 55.89 o 7 3 0 33.19 73.09 32.73 o 8 3 0 86.74 90.10 51.63 o 9 3 0 15.24 7.94 60.77 o 0 4 0 3032.60 3173.21 66.12 o 1 4 0 1616.04 1589.01 49.03 o 2 4 0 1056.99 1089.61 28.99 o 3 4 0 397.60 416.10 23.38 o 4 4 0 48.66 74.87 15.76 o 5 4 0 65.52 60.70 20.32 o 6 4 0 151.56 162.25 31.84 o 7 4 0 3.26 29.72 38.03 o 8 4 0 112.34 147.29 57.24 o 9 4 0 0.25 18.56 41.22 o 1 5 0 1408.10 1391.33 50.70 o 2 5 0 1359.09 1324.15 54.01 o 3 5 0 293.23 309.77 21.36 o 4 5 0 790.91 815.20 34.16 o 5 5 0 33.05 17.96 17.96 o 6 5 0 51.01 60.11 41.93 o 7 5 0 43.09 88.20 45.03 o 8 5 0 41.43 14.03 41.56 o 9 5 0 79.52 81.10 55.19 o 0 6 0 5534.64 5453.11 133.45 o 1 6 0 606.78 619.70 39.63 o 2 6 0 508.69 504.60 39.46 o 3 6 0 1566.25 1464.04 36.41 o 4 6 0 2223.61 2196.96 51.46 o 5 6 0 78.39 104.46 28.82 o 6 6 0 534.62 475.20 75.36 o 7 6 0 580.31 551.42 105.49 o 8 6 0 91.74 104.00 50.87 o 9 6 0 45.41 30.76 46.57 o 1 7 0 6033.95 5832.87 100.10 o 2 7 0 3791.26 3660.16 112.52 o 3 7 0 4624.14 4647.55 108.98 o 4 7 0 83.88 76.13 21.78 o 5 7 0 807.92 963.45 72.04 o 6 7 0 1709.51 1653.70 116.86 o 7 7 0 70.49 105.72 51.35 o 8 7 0 77.69 78.71 50.34 o 9 7 0 114.16 146.25 58.45 o 0 8 0 4938.83 4836.26 108.71 o 1 8 0 110.16 91.16 12.42 o 2 8 0 592.63 578.77 48.05 o 3 8 0 4109.25 4109.46 113.35 o 4 8 0 3500.98 3430.39 208.58 o 5 8 0 112.85 122.69 34.13 o 6 8 0 231.17 153.56 78.76 o 7 8 0 867.12 862.99 106.05 o 8 8 0 365.83 258.75 71.08 o 9 8 0 86.21 73.05 53.41 o 1 9 0 1945.45 1855.85 39.00 o 2 9 0 1418.93 1256.08 64.31 o 3 9 0 883.53 795.16 60.21 o 4 9 0 713.82 866.03 66.09 o 5 9 0 751.95 835.45 59.25 o 6 9 0 863.42 951.25 81.36 o 7 9 0 21.81 6.94 42.44 o 8 9 0 2.39 -24.20 36.95 o 9 9 0 167.45 101.87 99.90 o 0 10 0 2273.31 2071.76 82.43 o 1 10 0 572.75 540.05 25.07 o 2 10 0 2740.13 2653.49 110.89 o 3 10 0 2894.57 2883.20 130.31 o 4 10 0 1493.02 1560.17 82.67 o 5 10 0 288.32 340.54 46.33 o 6 10 0 336.18 294.93 55.28 o 7 10 0 335.48 342.41 73.16 o 8 10 0 84.17 111.03 55.20 o 1 11 0 3928.50 3849.04 62.68 o 2 11 0 1265.67 1168.17 69.81 o 3 11 0 45.42 28.04 33.66 o 4 11 0 928.61 923.73 73.47 o 5 11 0 89.64 147.66 38.57 o 6 11 0 1420.16 1284.43 315.51 o 7 11 0 10.84 20.87 31.93 o 8 11 0 6.80 8.32 40.45 o 0 12 0 19.98 38.28 45.45 o 1 12 0 214.18 257.83 43.19 o 2 12 0 1030.91 1018.47 72.33 o 3 12 0 1536.52 1434.31 83.78 o 4 12 0 65.64 68.59 38.19 o 5 12 0 258.84 247.77 45.12 o 6 12 0 40.22 14.73 36.22 o 7 12 0 30.63 42.54 43.77 o 8 12 0 8.33 61.48 40.46 o 1 13 0 8.95 -1.57 28.80 o 2 13 0 410.93 398.89 58.61 o 3 13 0 185.29 151.44 45.36 o 4 13 0 165.78 141.69 45.93 o 5 13 0 1.93 2.73 27.39 o 6 13 0 3.62 17.65 34.26 o 7 13 0 15.51 8.07 40.59 o 8 13 0 0.31 61.32 44.39 o 0 14 0 272.60 151.68 91.39 o 1 14 0 65.36 65.42 36.01 o 2 14 0 294.85 233.38 52.74 o 3 14 0 18.57 3.71 36.15 o 4 14 0 3.69 47.98 36.82 o 5 14 0 22.16 46.86 33.87 o 6 14 0 60.33 71.76 46.53 o 7 14 0 25.18 29.36 41.26 o 1 15 0 16.70 -2.53 70.25 o 2 15 0 229.95 248.73 54.34 o 3 15 0 1.05 40.60 37.17 o 4 15 0 12.54 30.51 30.84 o 5 15 0 10.70 23.43 32.90 o 6 15 0 262.46 262.88 71.89 o 7 15 0 26.93 53.47 39.33 o 0 16 0 1445.30 1353.42 175.50 o 1 16 0 676.81 769.91 104.92 o 2 16 0 423.50 451.52 63.60 o 3 16 0 223.16 333.82 61.68 o 4 16 0 236.58 266.71 50.58 o 5 16 0 202.37 193.88 45.31 o 6 16 0 34.13 121.97 54.89 o 1 17 0 393.38 459.16 117.40 o 2 17 0 244.45 246.15 79.57 o 3 17 0 2.09 26.29 40.09 o 4 17 0 0.58 5.23 32.96 o 5 17 0 358.02 496.80 62.40 o 6 17 0 103.63 88.43 47.84 o 0 18 0 1588.62 1494.89 198.35 o 1 18 0 202.47 293.63 82.45 o 2 18 0 5.09 -8.00 56.30 o 3 18 0 693.59 734.99 84.02 o 4 18 0 698.87 680.28 83.28 o 5 18 0 74.48 98.28 41.45 o 1 19 0 586.92 620.10 105.50 o 2 19 0 447.26 554.48 102.59 o 3 19 0 129.83 141.45 56.18 o 4 19 0 142.67 336.28 69.13 o 5 19 0 230.72 339.51 69.72 o 0 20 0 362.42 362.66 135.15 o 1 20 0 70.27 105.92 67.85 o 2 20 0 16.77 63.68 63.74 o 3 20 0 188.67 205.93 119.35 o 4 20 0 26.63 4.81 43.11 o 1 21 0 135.04 270.39 80.47 o 2 21 0 482.16 583.61 107.19 o 3 21 0 5.27 119.80 70.25 o 0 22 0 39.21 -32.09 93.83 o 1 22 0 43.00 62.29 96.50 o 2 22 0 12.14 81.26 68.53 o -9 1 1 1.55 -21.39 53.96 o -8 1 1 113.84 92.31 40.49 o -7 1 1 15.64 12.20 23.63 o -6 1 1 96.65 100.55 26.77 o -5 1 1 10.83 14.06 16.70 o -4 1 1 310.67 293.83 32.23 o -3 1 1 5607.83 5829.75 117.67 o -2 1 1 27432.88 28343.16 360.72 o -1 1 1 1.14 28.16 7.84 o 0 1 1 6141.82 6669.94 153.14 o 1 1 1 729.39 782.44 18.43 o 2 1 1 1193.62 1173.34 29.92 o 3 1 1 259.01 249.48 20.61 o 4 1 1 2264.76 2148.86 63.64 o 5 1 1 54.52 71.31 20.58 o 6 1 1 505.81 502.95 47.46 o 7 1 1 142.37 133.84 34.99 o 8 1 1 51.18 50.03 30.50 o 9 1 1 12.13 64.17 46.46 o -9 2 1 102.53 101.58 52.42 o -8 2 1 787.65 711.42 91.90 o -7 2 1 207.02 247.06 40.10 o -6 2 1 1.52 11.35 18.78 o -5 2 1 533.23 556.11 35.93 o -4 2 1 2824.48 2826.22 75.98 o -3 2 1 602.14 594.01 29.19 o -2 2 1 16166.20 17918.12 346.81 o -1 2 1 11467.78 11906.48 256.54 o 0 2 1 14690.82 15279.53 141.51 o 1 2 1 311.33 327.30 16.15 o 2 2 1 346.09 367.11 18.62 o 3 2 1 1683.67 1659.75 41.45 o 4 2 1 79.73 89.80 18.76 o 5 2 1 108.61 125.83 23.55 o 6 2 1 151.85 173.78 34.25 o 7 2 1 152.60 140.70 39.50 o 8 2 1 8.66 -17.57 39.12 o 9 2 1 146.76 97.31 53.09 o -9 3 1 75.73 106.18 55.23 o -8 3 1 61.24 41.95 42.24 o -7 3 1 895.29 938.42 72.40 o -6 3 1 229.08 236.83 30.90 o -5 3 1 272.64 288.14 31.33 o -4 3 1 1396.76 1420.94 47.76 o -3 3 1 17.81 30.46 11.73 o -2 3 1 9992.98 10863.04 166.05 o -1 3 1 4017.47 4224.46 85.11 o 0 3 1 10407.30 10929.94 100.69 o 1 3 1 168.04 186.62 15.96 o 2 3 1 3.23 5.11 9.85 o 3 3 1 945.74 994.93 30.52 o 4 3 1 3569.53 3498.53 67.51 o 5 3 1 44.60 54.05 20.07 o 6 3 1 21.83 18.01 22.59 o 7 3 1 277.45 342.17 46.13 o 8 3 1 299.82 367.43 74.60 o 9 3 1 18.86 -19.60 38.29 o -9 4 1 227.92 290.67 87.99 o -8 4 1 786.02 890.00 103.70 o -7 4 1 26.52 49.10 40.56 o -6 4 1 36.50 53.92 21.28 o -5 4 1 4400.59 4230.55 137.39 o -4 4 1 4125.16 4087.10 75.41 o -3 4 1 766.45 797.98 30.07 o -2 4 1 17750.48 18857.25 205.17 o -1 4 1 15383.39 15625.93 167.91 o 0 4 1 1499.44 1503.76 26.79 o 1 4 1 339.18 334.54 20.77 o 2 4 1 19898.81 20679.73 154.64 o 3 4 1 14539.29 15370.76 198.91 o 4 4 1 241.80 278.75 22.87 o 5 4 1 1070.45 1086.79 46.48 o 6 4 1 1981.43 2022.71 76.90 o 7 4 1 360.20 354.22 72.63 o 8 4 1 72.37 68.09 58.09 o 9 4 1 219.74 279.65 74.07 o -9 5 1 70.54 76.44 46.85 o -8 5 1 1.56 21.68 39.77 o -7 5 1 635.29 616.23 86.79 o -6 5 1 2686.47 2644.61 119.97 o -5 5 1 962.97 967.49 45.77 o -4 5 1 299.09 356.57 25.66 o -3 5 1 4663.92 4754.04 85.12 o -2 5 1 196.65 153.19 25.73 o -1 5 1 1584.24 1493.30 52.39 o 0 5 1 1194.16 1186.23 42.84 o 1 5 1 7182.60 6657.40 128.62 o 2 5 1 1966.05 1995.77 42.39 o 3 5 1 4.71 4.04 11.87 o 4 5 1 2154.72 2035.69 57.72 o 5 5 1 1605.25 1555.99 56.33 o 6 5 1 98.04 82.96 46.16 o 7 5 1 1283.91 1325.97 110.35 o 8 5 1 535.18 511.98 91.06 o 9 5 1 2.63 23.98 43.73 o -9 6 1 179.21 201.41 62.90 o -8 6 1 220.43 265.09 70.43 o -7 6 1 394.45 341.50 98.69 o -6 6 1 263.22 253.16 50.01 o -5 6 1 2907.48 2990.97 143.51 o -4 6 1 2785.06 2751.18 84.53 o -3 6 1 1361.68 1278.53 88.45 o -2 6 1 7414.62 7365.10 123.64 o -1 6 1 32.41 31.52 19.30 o 0 6 1 4469.21 4460.24 95.22 o 1 6 1 2584.90 2533.22 59.97 o 2 6 1 3329.02 3001.67 95.08 o 3 6 1 8806.13 8810.10 114.94 o 4 6 1 0.71 19.46 13.97 o 5 6 1 699.11 800.80 38.30 o 6 6 1 2242.12 2022.77 145.36 o 7 6 1 275.67 337.02 72.39 o 8 6 1 25.42 2.18 42.25 o 9 6 1 53.88 127.43 56.89 o -9 7 1 28.16 30.86 46.91 o -8 7 1 31.09 -19.47 40.75 o -7 7 1 929.32 800.73 98.79 o -6 7 1 1149.68 1149.23 158.01 o 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4.31 -2.91 42.97 o -7 9 1 8.30 -31.14 31.14 o -6 9 1 123.71 157.13 37.64 o -5 9 1 59.61 40.19 32.84 o -4 9 1 10.39 49.68 32.52 o -3 9 1 15.43 10.51 27.11 o -2 9 1 436.55 509.33 47.93 o -1 9 1 495.65 459.39 28.65 o 0 9 1 882.48 862.74 39.72 o 1 9 1 2234.63 2296.15 60.49 o 2 9 1 279.28 309.18 42.00 o 3 9 1 944.46 957.82 53.16 o 4 9 1 11.16 3.42 23.50 o 5 9 1 265.84 267.56 40.92 o 6 9 1 36.57 0.38 33.43 o 7 9 1 45.55 60.05 48.91 o 8 9 1 2.14 -1.65 41.33 o -8 10 1 73.59 62.20 46.84 o -7 10 1 19.35 -1.60 36.32 o -6 10 1 228.60 215.90 42.32 o -5 10 1 53.34 47.77 36.53 o -4 10 1 146.38 153.44 41.66 o -3 10 1 1458.42 1367.27 75.98 o -2 10 1 10.02 -3.18 25.76 o -1 10 1 2423.35 2549.77 60.02 o 0 10 1 694.33 779.38 40.24 o 1 10 1 5.64 4.63 14.48 o 2 10 1 55.92 67.98 29.61 o 3 10 1 662.67 640.90 50.45 o 4 10 1 48.74 95.43 29.92 o 5 10 1 22.39 79.63 30.06 o 6 10 1 14.33 -24.27 28.03 o 7 10 1 0.98 23.75 35.50 o 8 10 1 0.42 -4.26 37.11 o -8 11 1 2.31 -7.71 36.68 o -7 11 1 279.95 305.05 66.00 o -6 11 1 3.35 16.20 26.73 o -5 11 1 675.65 686.27 70.22 o -4 11 1 2358.78 2294.17 147.69 o -3 11 1 1483.69 1480.84 104.51 o -2 11 1 275.27 269.18 45.01 o -1 11 1 253.51 271.27 28.11 o 0 11 1 2125.75 2098.19 77.30 o 1 11 1 1668.71 1550.75 53.41 o 2 11 1 1813.22 1789.74 97.80 o 3 11 1 165.37 188.72 36.20 o 4 11 1 201.60 231.30 41.60 o 5 11 1 402.97 448.67 52.65 o 6 11 1 0.10 -12.74 40.41 o 7 11 1 102.67 87.25 47.26 o 8 11 1 171.79 108.86 71.71 o -8 12 1 115.48 149.19 79.48 o -7 12 1 18.84 11.07 37.68 o -6 12 1 196.55 215.22 46.65 o -5 12 1 838.76 812.30 75.81 o -4 12 1 2616.90 2485.76 109.78 o -3 12 1 160.78 178.86 46.76 o -2 12 1 1670.47 1647.97 84.84 o -1 12 1 3817.73 3613.44 112.07 o 0 12 1 1514.78 1613.52 73.29 o 1 12 1 83.38 48.92 29.92 o 2 12 1 2227.66 2165.69 95.36 o 3 12 1 2870.77 2800.86 96.13 o 4 12 1 199.20 162.88 38.41 o 5 12 1 121.79 110.66 37.80 o 6 12 1 1499.90 1533.30 180.85 o 7 12 1 259.33 165.33 61.60 o 8 12 1 5.45 70.08 41.60 o -8 13 1 0.29 15.37 36.70 o -7 13 1 399.49 398.82 83.80 o -6 13 1 259.39 364.40 59.78 o -5 13 1 22.02 8.34 33.85 o -4 13 1 506.64 490.90 64.35 o -3 13 1 2277.84 2219.93 105.23 o -2 13 1 1327.18 1270.72 79.33 o -1 13 1 1.26 18.16 29.97 o 0 13 1 1116.04 1156.82 68.36 o 1 13 1 2194.73 2191.71 93.76 o 2 13 1 1018.13 1015.59 74.70 o 3 13 1 1149.68 1198.04 69.73 o 4 13 1 509.87 598.00 60.70 o 5 13 1 251.38 258.02 45.39 o 6 13 1 38.50 62.61 47.03 o 7 13 1 114.32 93.91 75.84 o -7 14 1 78.48 222.57 64.12 o -6 14 1 486.67 459.51 59.41 o -5 14 1 1427.73 1349.22 144.68 o -4 14 1 575.50 538.69 67.41 o -3 14 1 216.53 168.72 49.30 o -2 14 1 1438.22 1608.99 171.11 o -1 14 1 3399.34 3469.89 119.16 o 0 14 1 1961.97 2028.38 130.38 o 1 14 1 2.06 36.22 34.03 o 2 14 1 2697.20 2679.38 94.80 o 3 14 1 1151.47 1110.52 70.45 o 4 14 1 1.97 33.88 30.66 o 5 14 1 176.77 203.90 44.93 o 6 14 1 910.01 818.63 106.62 o 7 14 1 205.47 132.86 54.38 o -7 15 1 94.24 101.71 61.98 o -6 15 1 176.30 212.41 49.00 o -5 15 1 8.26 -22.22 36.85 o -4 15 1 1008.72 941.31 85.42 o -3 15 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