#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220794.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_2220794_Fobs loop_ _publ_author_name 'Zhang, Xiutang' 'Wei, Peihai' 'Dou, Jianmin' 'Li, Bin' 'Hu, Bo' _publ_section_title ; Bis(6-methoxy-2-{[tris(hydroxymethyl)methyl]iminomethyl}phenolato)copper(II) dihydrate ; _journal_coeditor_code HB2887 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m151 _journal_page_last m152 _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 97.462 _cell_angle_gamma 90.000 _cell_length_a 11.9421 _cell_length_b 11.0238 _cell_length_c 20.6706 _exptl_crystal_F_000 1276.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file hb2887Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' qq in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 263.01 _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 2 0 0 38.29 44.18 2.30 o 3 0 0 517.66 565.15 13.77 o 4 0 0 36340.00 39221.32 1429.57 o 5 0 0 836.96 739.40 41.60 o 6 0 0 3504.28 2856.67 117.91 o 7 0 0 3169.48 3259.07 49.35 o 8 0 0 168.29 256.94 48.77 o 9 0 0 7389.50 6935.75 946.45 o 10 0 0 1116.66 963.67 84.63 o 11 0 0 159.56 159.91 13.99 o 12 0 0 798.64 738.90 89.37 o 14 0 0 417.77 373.24 34.14 o 1 1 0 66182.77 62673.70 5372.30 o 2 1 0 186.09 192.29 19.94 o 3 1 0 8935.86 8876.29 170.42 o 4 1 0 9150.87 9508.63 143.03 o 5 1 0 5838.64 6358.61 158.19 o 6 1 0 1380.40 1507.53 86.64 o 7 1 0 1510.57 1196.31 54.45 o 8 1 0 1954.86 1637.43 112.26 o 9 1 0 281.05 293.18 24.47 o 10 1 0 746.14 749.55 42.98 o 11 1 0 376.91 399.61 31.47 o 12 1 0 1752.04 1565.40 140.68 o 13 1 0 110.23 99.56 14.30 o 14 1 0 397.23 360.25 24.24 o 0 2 0 7247.88 8065.62 50.78 o 1 2 0 2320.91 2356.42 96.47 o 2 2 0 2594.73 2914.00 88.60 o 3 2 0 4390.74 4664.28 88.79 o 4 2 0 21844.81 22706.26 820.01 o 5 2 0 581.10 514.28 48.47 o 7 2 0 28.94 37.77 4.03 o 8 2 0 1158.41 1152.63 78.12 o 9 2 0 184.73 171.78 14.45 o 10 2 0 623.26 568.56 33.25 o 11 2 0 512.77 586.40 33.91 o 12 2 0 321.18 281.10 16.78 o 13 2 0 164.24 154.66 16.82 o 14 2 0 5.37 2.29 12.17 o 1 3 0 1986.01 2126.58 89.57 o 2 3 0 46.39 86.93 26.82 o 3 3 0 4505.77 4594.50 128.53 o 4 3 0 4949.67 4773.54 413.05 o 5 3 0 845.30 829.14 49.00 o 6 3 0 0.14 25.61 10.77 o 7 3 0 1239.76 1243.80 38.26 o 8 3 0 249.53 238.63 16.78 o 9 3 0 320.25 304.54 11.72 o 10 3 0 209.19 198.82 13.29 o 11 3 0 2480.42 2245.36 124.26 o 12 3 0 98.40 119.71 33.36 o 13 3 0 6.85 -5.43 8.82 o 0 4 0 10433.71 11381.63 1211.82 o 1 4 0 7029.21 7316.08 396.55 o 2 4 0 3419.49 3229.30 151.89 o 3 4 0 849.87 989.10 65.25 o 4 4 0 229.44 112.99 17.92 o 5 4 0 45.84 46.17 4.43 o 6 4 0 177.51 246.00 57.65 o 7 4 0 381.62 346.82 15.20 o 8 4 0 16.08 12.14 8.43 o 9 4 0 418.08 460.07 21.45 o 10 4 0 318.25 276.99 11.89 o 11 4 0 253.19 241.05 14.68 o 12 4 0 175.70 153.96 13.42 o 13 4 0 894.74 898.72 66.58 o 1 5 0 1164.08 1034.89 47.95 o 2 5 0 9.65 36.08 5.06 o 3 5 0 4686.56 4742.02 164.60 o 4 5 0 106.42 162.35 7.50 o 5 5 0 166.35 96.92 7.63 o 6 5 0 1553.51 1428.96 39.01 o 7 5 0 1864.10 1664.59 83.32 o 8 5 0 974.68 971.75 30.53 o 9 5 0 1113.51 1089.14 48.89 o 10 5 0 2241.53 2006.66 97.00 o 11 5 0 542.24 500.48 21.54 o 12 5 0 1765.88 1844.73 118.82 o 13 5 0 255.10 257.36 17.30 o 0 6 0 6676.27 5784.84 69.14 o 1 6 0 1546.86 1539.76 110.23 o 2 6 0 2999.97 2818.85 127.10 o 3 6 0 302.01 296.61 22.44 o 4 6 0 6170.26 5878.92 428.90 o 5 6 0 4.31 20.37 5.53 o 6 6 0 7122.58 6839.78 238.42 o 7 6 0 972.43 939.22 33.85 o 8 6 0 698.33 575.84 71.39 o 9 6 0 761.31 833.35 39.41 o 10 6 0 261.66 234.11 36.29 o 11 6 0 559.54 562.84 60.68 o 12 6 0 207.22 218.19 19.67 o 1 7 0 1541.48 1360.61 88.90 o 2 7 0 771.48 861.13 49.74 o 3 7 0 2187.65 2101.89 106.33 o 4 7 0 12.58 8.52 5.21 o 5 7 0 63.26 79.84 9.38 o 6 7 0 568.24 500.65 16.29 o 7 7 0 13.70 21.10 8.83 o 8 7 0 1536.07 1425.93 63.73 o 9 7 0 271.32 287.29 20.37 o 10 7 0 641.38 638.47 66.85 o 11 7 0 98.26 135.36 17.07 o 12 7 0 7.73 31.24 14.25 o 0 8 0 13.40 35.00 12.91 o 1 8 0 535.36 612.19 40.36 o 3 8 0 232.91 237.44 11.84 o 4 8 0 3.47 8.05 6.65 o 5 8 0 18.07 11.43 7.65 o 6 8 0 191.71 233.18 30.41 o 7 8 0 400.13 389.13 20.24 o 8 8 0 3.47 -3.30 8.98 o 9 8 0 206.63 220.91 27.54 o 10 8 0 26.95 55.37 20.08 o 11 8 0 225.06 281.44 33.28 o 1 9 0 911.03 902.20 45.74 o 2 9 0 167.95 241.64 12.83 o 3 9 0 645.94 619.16 42.07 o 4 9 0 178.47 195.88 14.59 o 5 9 0 208.48 233.37 13.47 o 6 9 0 7.92 21.74 10.33 o 7 9 0 139.02 170.32 16.05 o 8 9 0 281.39 302.36 23.67 o 9 9 0 131.94 105.78 15.78 o 10 9 0 136.24 202.83 28.40 o 0 10 0 2710.98 2709.93 111.60 o 1 10 0 134.41 107.86 12.78 o 2 10 0 382.99 448.52 31.94 o 3 10 0 1316.88 1283.49 66.59 o 4 10 0 717.14 762.72 37.10 o 5 10 0 3.24 4.87 7.86 o 6 10 0 831.91 851.06 52.07 o 7 10 0 652.34 651.24 61.25 o 8 10 0 26.60 9.45 12.70 o 9 10 0 205.88 285.15 17.81 o 1 11 0 691.54 657.73 33.43 o 2 11 0 538.72 515.38 16.83 o 3 11 0 2501.28 2470.50 119.57 o 4 11 0 651.74 621.22 21.48 o 5 11 0 1046.39 1066.13 27.08 o 6 11 0 1420.03 1416.08 106.44 o 7 11 0 56.28 80.00 16.22 o 8 11 0 603.75 654.61 50.92 o 0 12 0 1460.65 1462.28 55.94 o 1 12 0 0.54 0.36 10.33 o 2 12 0 313.03 349.19 28.75 o 3 12 0 446.51 422.87 19.85 o 4 12 0 1557.89 1482.02 50.63 o 5 12 0 230.71 227.87 20.82 o 6 12 0 922.94 925.44 65.98 o 1 13 0 14.70 23.42 13.99 o 2 13 0 113.86 119.14 15.03 o 3 13 0 11.80 13.33 10.42 o -14 1 1 213.84 201.99 19.17 o -13 1 1 0.17 -3.25 10.12 o -12 1 1 1139.65 949.84 31.34 o -11 1 1 1375.24 1324.38 71.93 o -10 1 1 258.41 254.87 26.83 o -9 1 1 17.15 25.53 5.32 o -8 1 1 165.92 127.19 12.71 o -7 1 1 301.13 338.84 22.29 o -6 1 1 5381.13 5707.50 212.23 o -5 1 1 5125.80 5438.49 212.85 o -4 1 1 62.54 80.30 3.61 o -3 1 1 7434.44 7374.43 237.57 o -2 1 1 2068.31 2345.04 21.52 o -1 1 1 2125.65 2254.09 21.80 o 0 1 1 164.07 229.88 4.36 o 1 1 1 8840.86 9006.04 63.12 o 3 1 1 68.94 101.35 9.96 o 4 1 1 939.37 969.97 38.41 o 5 1 1 1446.50 1491.42 37.49 o 6 1 1 15199.44 15830.12 262.74 o 7 1 1 141.61 146.03 8.89 o 8 1 1 1073.13 1123.54 39.16 o 9 1 1 327.89 341.49 21.08 o 10 1 1 793.27 781.75 49.07 o 11 1 1 877.22 823.64 57.14 o 12 1 1 966.47 929.33 62.73 o 13 1 1 0.30 5.66 9.03 o 14 1 1 117.57 113.85 17.23 o -14 2 1 10.02 -3.11 11.05 o -13 2 1 1071.36 893.62 31.82 o -12 2 1 15.13 16.76 8.35 o -11 2 1 377.34 376.09 16.17 o -10 2 1 397.33 406.25 28.61 o -9 2 1 1102.47 1134.07 59.96 o -8 2 1 1757.09 1614.64 94.41 o -7 2 1 21.96 7.98 3.44 o -6 2 1 12012.93 11804.84 371.79 o -5 2 1 14663.20 14594.84 256.29 o -4 2 1 6850.70 6244.00 248.00 o -3 2 1 3146.25 2867.07 330.08 o -2 2 1 1164.41 1717.61 266.02 o -1 2 1 4111.06 4051.43 188.79 o 0 2 1 10102.40 9776.70 449.09 o 2 2 1 646.64 686.26 125.08 o 3 2 1 2034.15 1905.74 276.31 o 4 2 1 10829.25 10769.56 324.56 o 5 2 1 4345.09 4989.88 116.73 o 6 2 1 1877.83 1716.51 40.31 o 7 2 1 123.54 150.29 26.79 o 8 2 1 2596.65 2339.73 126.35 o 9 2 1 1409.04 1285.99 81.92 o 10 2 1 15.00 27.81 8.61 o 11 2 1 645.69 638.52 49.86 o 12 2 1 6.74 5.18 8.16 o 13 2 1 1337.12 1197.50 70.13 o 14 2 1 33.99 45.01 14.27 o -14 3 1 681.12 638.67 30.02 o -13 3 1 58.24 55.90 13.78 o -12 3 1 1463.05 1426.34 107.90 o -11 3 1 4.31 15.04 8.40 o -10 3 1 787.79 827.76 33.91 o -9 3 1 24.66 27.59 5.44 o -8 3 1 2607.53 2319.75 94.88 o -7 3 1 3860.72 3899.67 113.55 o -6 3 1 2085.91 1822.28 49.58 o -5 3 1 14.24 40.89 9.71 o -4 3 1 219.33 293.64 33.42 o -3 3 1 1551.58 2287.56 44.43 o -2 3 1 5828.41 5938.91 251.55 o -1 3 1 1408.03 1808.61 82.94 o 0 3 1 328.15 456.72 21.70 o 1 3 1 6169.23 5872.96 262.51 o 2 3 1 4554.09 4373.40 165.41 o 3 3 1 237.12 99.83 6.42 o 4 3 1 127.95 219.67 11.05 o 5 3 1 4384.10 4177.32 277.11 o 6 3 1 6747.58 6331.64 244.83 o 7 3 1 1545.00 1313.50 42.24 o 8 3 1 1836.67 1788.58 104.04 o 9 3 1 1309.95 1287.21 71.89 o 10 3 1 1817.18 1687.64 92.88 o 11 3 1 16.16 15.18 6.73 o 12 3 1 2199.94 1985.11 125.46 o 13 3 1 7.92 6.51 9.20 o -13 4 1 517.06 523.64 21.92 o -12 4 1 8.34 14.61 8.97 o -11 4 1 324.67 376.01 30.54 o -10 4 1 822.80 830.56 60.59 o -9 4 1 2329.25 2241.04 92.55 o -8 4 1 325.99 323.04 11.07 o -7 4 1 1082.16 910.74 28.01 o -6 4 1 1320.78 1198.50 50.39 o -5 4 1 909.63 845.18 20.29 o -4 4 1 683.75 527.06 18.14 o -3 4 1 10.02 30.48 10.25 o -1 4 1 26.01 33.01 4.97 o 0 4 1 6501.75 6734.97 412.97 o 1 4 1 2265.45 2264.07 131.24 o 2 4 1 1558.50 1234.39 60.63 o 3 4 1 33.33 16.36 2.71 o 4 4 1 11776.79 11630.74 235.78 o 5 4 1 218.76 187.78 11.51 o 6 4 1 395.50 326.79 31.38 o 7 4 1 502.46 483.44 23.14 o 8 4 1 917.68 957.85 19.90 o 9 4 1 3145.24 2891.35 108.68 o 10 4 1 211.20 180.10 10.46 o 11 4 1 430.08 450.25 28.83 o 12 4 1 0.68 -0.26 8.15 o 13 4 1 1494.53 1385.51 83.95 o -13 5 1 370.76 340.49 35.69 o -12 5 1 198.93 219.21 17.99 o -11 5 1 27.94 38.01 9.30 o -10 5 1 16.29 28.63 15.00 o -9 5 1 32.85 53.14 6.98 o -8 5 1 257.42 209.22 22.51 o -7 5 1 42.26 60.58 5.84 o -6 5 1 281.30 343.82 49.21 o -5 5 1 366.70 357.21 11.79 o -4 5 1 68.49 72.25 4.17 o -3 5 1 7.24 0.32 2.88 o -2 5 1 882.75 819.85 28.94 o -1 5 1 1291.30 1534.10 99.43 o 0 5 1 748.46 846.87 54.78 o 1 5 1 659.92 635.84 36.40 o 2 5 1 2020.34 2014.92 85.50 o 3 5 1 208.07 158.24 6.50 o 4 5 1 166.65 212.63 6.92 o 5 5 1 9902.07 10615.00 245.97 o 6 5 1 5.90 23.61 6.37 o 7 5 1 27.73 31.09 6.53 o 8 5 1 652.61 615.82 24.11 o 9 5 1 5.96 7.62 6.01 o 10 5 1 144.28 145.77 13.05 o 11 5 1 4.11 9.00 8.22 o 12 5 1 602.51 582.08 38.88 o 13 5 1 151.80 161.59 15.11 o -12 6 1 340.01 305.59 21.81 o -11 6 1 41.67 65.35 13.84 o 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5.02 o 1 7 1 5158.92 5042.91 339.31 o 2 7 1 933.48 938.83 58.52 o 3 7 1 3329.94 3298.62 129.89 o 4 7 1 201.27 175.58 12.31 o 5 7 1 3045.02 2844.66 77.19 o 6 7 1 910.17 888.54 72.87 o 7 7 1 2681.86 2737.85 146.03 o 8 7 1 805.67 796.86 20.57 o 9 7 1 1350.18 1269.54 73.11 o 10 7 1 934.15 831.49 93.24 o 11 7 1 508.95 506.25 43.03 o 12 7 1 1156.21 1177.50 75.60 o -11 8 1 361.81 408.82 35.29 o -10 8 1 1128.36 1248.26 51.64 o -9 8 1 752.38 870.49 28.91 o -8 8 1 17.12 20.88 10.13 o -7 8 1 841.67 811.66 33.71 o -6 8 1 815.09 763.20 27.23 o -5 8 1 535.47 532.79 31.99 o -4 8 1 4621.24 4389.52 198.15 o -3 8 1 703.75 644.75 32.48 o -2 8 1 5261.95 4948.40 304.73 o -1 8 1 20.06 22.20 5.89 o 0 8 1 7179.61 7438.61 413.34 o 1 8 1 1467.67 1484.69 74.25 o 2 8 1 4280.37 4172.99 234.41 o 3 8 1 670.21 636.82 17.45 o 4 8 1 2197.71 2185.93 69.54 o 5 8 1 19.96 33.88 6.48 o 6 8 1 2318.40 2249.39 186.91 o 7 8 1 1818.76 1666.09 136.27 o 8 8 1 403.02 436.50 21.28 o 9 8 1 463.13 591.57 37.01 o 10 8 1 1923.18 1767.15 208.43 o 11 8 1 802.69 845.38 73.44 o -10 9 1 13.72 32.99 21.52 o -9 9 1 174.26 220.24 19.80 o -8 9 1 573.40 661.81 50.21 o -7 9 1 25.79 29.20 11.56 o -6 9 1 1147.24 1114.79 121.78 o -5 9 1 418.86 439.94 29.58 o -4 9 1 17.00 6.07 7.19 o -3 9 1 2216.32 2063.55 117.78 o -2 9 1 1781.53 1771.27 116.45 o -1 9 1 1779.45 1636.38 34.18 o 0 9 1 305.06 308.87 16.43 o 1 9 1 2133.72 2157.12 74.45 o 2 9 1 246.26 261.13 13.30 o 3 9 1 2400.77 2216.72 99.25 o 4 9 1 177.71 171.89 12.79 o 5 9 1 1727.26 1727.44 67.98 o 6 9 1 983.46 997.99 47.91 o 7 9 1 165.82 212.05 22.38 o 8 9 1 590.23 550.94 34.31 o 9 9 1 554.75 632.59 39.88 o 10 9 1 174.96 216.89 30.98 o -9 10 1 148.98 183.88 34.71 o -8 10 1 467.19 479.66 24.89 o -7 10 1 21.32 66.46 14.13 o -6 10 1 22.76 70.01 13.93 o -5 10 1 45.30 33.44 9.23 o -4 10 1 1196.78 1185.88 67.12 o -3 10 1 705.10 713.88 58.18 o -2 10 1 1874.08 1772.72 120.44 o -1 10 1 3.09 2.58 7.00 o 0 10 1 922.55 989.70 89.11 o 1 10 1 3.46 0.30 7.43 o 2 10 1 1211.22 1156.39 41.35 o 3 10 1 984.97 903.59 25.35 o 4 10 1 319.33 328.71 13.72 o 5 10 1 3.56 1.03 6.56 o 6 10 1 628.54 601.60 29.82 o 7 10 1 288.79 280.02 45.33 o 8 10 1 131.97 146.67 17.39 o 9 10 1 164.36 184.47 29.84 o -8 11 1 30.51 45.16 14.12 o -7 11 1 32.73 32.78 13.81 o -6 11 1 0.08 9.83 11.66 o -5 11 1 46.74 64.06 11.45 o -4 11 1 228.71 216.04 14.92 o -3 11 1 18.14 41.48 12.26 o -2 11 1 118.87 128.81 15.01 o -1 11 1 502.28 496.84 33.12 o 0 11 1 383.18 324.21 19.97 o 1 11 1 257.19 239.02 18.46 o 2 11 1 7.49 5.40 10.43 o 3 11 1 158.36 170.91 27.84 o 4 11 1 5.64 6.60 8.71 o 5 11 1 38.94 47.82 13.64 o 6 11 1 1.71 12.87 12.46 o 7 11 1 56.94 55.46 21.09 o 8 11 1 29.98 18.74 14.66 o -6 12 1 452.00 488.85 56.09 o -5 12 1 266.10 214.23 20.09 o -4 12 1 51.28 76.32 14.71 o -3 12 1 389.84 352.47 22.82 o -2 12 1 574.88 547.53 25.14 o -1 12 1 287.35 246.76 16.65 o 0 12 1 625.79 650.32 30.55 o 1 12 1 179.91 166.16 14.02 o 2 12 1 176.08 199.09 15.29 o 3 12 1 105.41 105.35 16.07 o 4 12 1 599.40 622.99 27.29 o 5 12 1 0.55 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