#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217250.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_2217250_Fobs loop_ _publ_author_name 'Sun, Yin-Xia' 'Gao, Su-Xia' 'Shi, Jun-Yan' 'Dong, Wen-Kui' _publ_section_title ; {4,4'-Dimethoxy-2,2'-[ethylenedioxybis(nitrilomethylidyne)]diphenolato}copper(II) ; _journal_coeditor_code PR2018 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m226 _journal_volume 64 _journal_year 2008 _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 107.686 _cell_angle_gamma 90.000 _cell_length_a 15.4526 _cell_length_b 7.6408 _cell_length_c 15.9269 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file pr2018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070613a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.86 _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 14429.46 12029.05 142.60 o 3 0 0 1906.24 1949.34 26.01 o 4 0 0 5236.22 5186.33 64.48 o 5 0 0 14.07 10.55 2.60 o 6 0 0 1202.35 1236.44 20.56 o 7 0 0 1068.88 1301.33 22.35 o 8 0 0 1925.55 2424.69 37.02 o 9 0 0 48.25 70.38 9.28 o 10 0 0 293.00 347.95 12.94 o 11 0 0 234.59 243.87 21.37 o 12 0 0 131.77 122.90 11.73 o 13 0 0 5.44 -4.69 6.78 o 14 0 0 119.22 105.80 14.13 o 15 0 0 12.15 -9.70 10.17 o 16 0 0 95.24 97.14 21.69 o 17 0 0 99.63 73.64 21.52 o 1 1 0 11.34 11.37 2.09 o 2 1 0 286.01 306.20 4.62 o 3 1 0 950.47 1037.57 12.36 o 4 1 0 352.49 357.64 5.43 o 5 1 0 1052.44 1131.01 12.75 o 6 1 0 229.95 229.19 5.65 o 7 1 0 817.41 923.69 12.40 o 8 1 0 3315.48 3827.47 37.46 o 9 1 0 449.23 504.80 9.92 o 10 1 0 157.28 167.56 6.99 o 11 1 0 20.89 17.50 4.79 o 12 1 0 3.57 -3.00 5.40 o 13 1 0 1.74 -7.97 5.32 o 14 1 0 179.53 165.48 12.92 o 15 1 0 255.55 249.52 13.08 o 16 1 0 5.56 -15.50 10.33 o 17 1 0 6.82 -4.58 17.91 o 1 2 0 17045.29 15424.94 223.57 o 2 2 0 3364.75 3032.98 48.23 o 3 2 0 10982.74 10627.00 98.18 o 4 2 0 13699.31 13469.31 133.06 o 5 2 0 4777.14 4778.36 52.30 o 6 2 0 5911.88 6268.20 61.32 o 7 2 0 1965.31 1939.64 23.11 o 8 2 0 1267.40 1321.22 18.21 o 9 2 0 233.22 200.60 7.37 o 10 2 0 276.71 274.81 8.93 o 11 2 0 78.69 79.69 7.87 o 12 2 0 205.89 222.58 13.00 o 13 2 0 41.10 35.40 9.38 o 14 2 0 28.33 26.52 14.07 o 15 2 0 401.90 401.28 18.44 o 16 2 0 153.47 149.84 14.12 o 17 2 0 160.15 182.82 28.16 o 1 3 0 191.49 179.86 10.03 o 2 3 0 1341.16 1394.34 26.85 o 3 3 0 767.69 863.90 20.56 o 4 3 0 61.06 75.22 10.32 o 5 3 0 1538.80 1628.58 21.73 o 6 3 0 103.81 97.22 4.80 o 7 3 0 1792.93 1888.55 23.15 o 8 3 0 537.22 515.03 10.45 o 9 3 0 2330.85 2364.29 33.92 o 10 3 0 68.05 55.57 6.99 o 11 3 0 1293.77 1335.99 24.71 o 12 3 0 669.60 676.98 21.46 o 13 3 0 75.27 81.20 13.19 o 14 3 0 494.03 477.19 25.10 o 15 3 0 121.57 145.72 18.40 o 16 3 0 103.98 87.70 17.70 o 0 4 0 542.66 578.14 22.91 o 1 4 0 32.94 13.43 4.79 o 2 4 0 2177.38 2184.55 40.44 o 3 4 0 5262.60 5295.09 69.88 o 4 4 0 3808.82 3900.14 45.75 o 5 4 0 5719.11 5794.40 65.10 o 6 4 0 369.79 332.93 9.12 o 7 4 0 814.22 779.50 22.85 o 8 4 0 176.70 195.22 10.70 o 9 4 0 437.49 457.94 15.41 o 10 4 0 26.75 21.96 9.91 o 11 4 0 14.46 0.41 10.08 o 12 4 0 143.50 135.66 16.75 o 13 4 0 30.05 5.24 12.27 o 14 4 0 26.71 -8.06 12.09 o 15 4 0 33.35 21.32 14.69 o 1 5 0 341.07 380.28 15.50 o 2 5 0 592.58 596.18 19.05 o 3 5 0 862.48 841.98 18.70 o 4 5 0 911.35 933.38 16.72 o 5 5 0 411.35 393.78 13.42 o 6 5 0 1800.23 1858.88 32.88 o 7 5 0 1020.31 1033.96 23.31 o 8 5 0 1634.59 1680.27 32.33 o 9 5 0 49.19 74.88 19.50 o 10 5 0 862.94 868.30 29.82 o 11 5 0 472.89 469.28 23.64 o 12 5 0 992.98 993.90 34.54 o 13 5 0 554.15 582.04 59.88 o 14 5 0 63.53 47.93 25.05 o 0 6 0 1194.62 1189.44 42.75 o 1 6 0 1272.00 1282.17 31.66 o 2 6 0 24.32 14.81 6.17 o 3 6 0 4.34 -0.03 6.04 o 4 6 0 82.70 94.94 10.12 o 5 6 0 79.91 67.87 8.69 o 6 6 0 432.57 396.42 15.18 o 7 6 0 112.48 124.22 14.39 o 8 6 0 250.87 261.96 21.48 o 9 6 0 48.32 44.00 12.22 o 10 6 0 48.58 77.38 14.73 o 11 6 0 36.66 45.08 14.26 o 12 6 0 25.04 23.25 14.50 o 13 6 0 196.20 214.07 31.02 o 1 7 0 4.20 -7.21 6.50 o 2 7 0 28.51 20.88 7.93 o 3 7 0 119.33 128.16 25.18 o 4 7 0 741.72 741.70 39.59 o 5 7 0 667.09 720.85 27.63 o 6 7 0 265.18 296.62 19.19 o 7 7 0 821.60 863.96 31.16 o 8 7 0 675.05 623.21 27.15 o 9 7 0 445.61 455.77 24.89 o 10 7 0 250.65 242.33 21.40 o 11 7 0 846.31 870.13 63.79 o 0 8 0 5.33 -6.26 13.07 o 1 8 0 9.70 -2.89 10.01 o 2 8 0 392.32 384.73 29.67 o 3 8 0 89.90 71.68 26.73 o 4 8 0 31.92 13.69 12.64 o 5 8 0 0.18 -15.80 11.59 o 6 8 0 14.22 32.34 13.95 o 7 8 0 0.17 -0.75 12.29 o 8 8 0 2.13 7.09 13.88 o 1 9 0 64.63 47.79 19.88 o 2 9 0 47.69 95.37 45.56 o -17 1 1 297.98 346.77 31.19 o -16 1 1 165.46 196.98 14.55 o -15 1 1 480.55 521.78 16.45 o -14 1 1 952.83 996.20 21.43 o -13 1 1 1538.17 1615.93 24.65 o -12 1 1 1425.21 1460.40 20.15 o -11 1 1 1195.31 1228.64 17.51 o -10 1 1 397.54 400.46 9.27 o -9 1 1 100.13 96.75 5.86 o -8 1 1 2.60 2.16 2.75 o -7 1 1 87.66 86.55 4.03 o -6 1 1 225.51 221.87 5.10 o -5 1 1 930.38 939.55 10.86 o -4 1 1 415.45 391.34 5.54 o -3 1 1 302.86 279.20 4.03 o -2 1 1 1522.91 1519.00 17.32 o -1 1 1 8469.83 7940.90 117.32 o 0 1 1 22301.90 15892.16 566.01 o 1 1 1 9452.56 8859.59 216.64 o 2 1 1 3682.03 3743.40 47.34 o 3 1 1 449.74 456.21 6.68 o 4 1 1 3646.84 3732.19 37.21 o 5 1 1 3036.50 3003.43 28.67 o 6 1 1 6778.74 6758.18 60.13 o 7 1 1 588.88 418.79 8.10 o 8 1 1 1409.92 1247.44 16.15 o 9 1 1 1438.45 1435.31 20.35 o 10 1 1 2666.18 2817.88 30.88 o 11 1 1 389.24 401.15 11.76 o 12 1 1 507.24 525.02 13.77 o 13 1 1 211.79 200.57 10.47 o 14 1 1 11.13 1.32 6.23 o 15 1 1 163.22 129.63 13.00 o 16 1 1 24.58 -3.79 9.88 o 17 1 1 28.58 22.18 22.09 o -17 2 1 4.85 9.54 10.84 o -16 2 1 0.48 3.55 9.80 o -15 2 1 10.90 2.87 10.67 o -14 2 1 51.94 34.24 10.18 o -13 2 1 62.72 59.74 10.01 o -12 2 1 16.05 0.47 4.97 o -11 2 1 14.70 6.09 5.82 o -10 2 1 538.62 539.89 10.58 o -9 2 1 534.02 494.66 10.39 o -8 2 1 1061.02 1097.18 15.80 o -7 2 1 2963.53 3138.70 33.73 o -6 2 1 1863.95 1846.91 21.33 o -5 2 1 5488.69 5754.02 61.99 o -4 2 1 1439.57 1456.47 16.70 o -3 2 1 438.98 438.13 7.53 o -2 2 1 864.61 888.24 12.01 o -1 2 1 550.17 487.61 8.96 o 0 2 1 2158.66 2378.08 38.58 o 1 2 1 1062.22 988.28 34.13 o 2 2 1 2452.10 2477.76 47.94 o 3 2 1 810.17 880.06 16.96 o 4 2 1 1851.00 2003.27 24.39 o 5 2 1 276.71 298.06 8.56 o 6 2 1 125.56 123.76 6.05 o 7 2 1 256.13 300.46 18.89 o 8 2 1 20.45 16.03 3.76 o 9 2 1 172.64 159.98 10.33 o 10 2 1 5.78 3.08 5.45 o 11 2 1 823.31 826.23 19.52 o 12 2 1 13.40 5.16 6.61 o 13 2 1 411.34 443.12 15.10 o 14 2 1 215.84 250.59 20.27 o 15 2 1 406.22 415.17 23.72 o 16 2 1 207.27 239.17 21.30 o -16 3 1 493.04 483.43 21.16 o -15 3 1 206.10 210.28 16.48 o -14 3 1 870.52 838.14 36.45 o -13 3 1 846.40 850.01 24.54 o -12 3 1 19.58 19.20 8.77 o -11 3 1 15.40 1.12 7.24 o -10 3 1 1107.50 1133.46 21.14 o -9 3 1 585.13 586.72 11.71 o -8 3 1 203.33 202.36 9.10 o -7 3 1 227.85 242.83 7.00 o -6 3 1 65.14 67.81 4.25 o -5 3 1 1699.34 1795.07 21.21 o -4 3 1 5210.21 5532.58 61.11 o -3 3 1 2513.91 2539.18 30.23 o -2 3 1 117.05 88.06 6.09 o -1 3 1 802.19 737.25 25.08 o 0 3 1 859.96 769.08 17.30 o 1 3 1 13.53 29.47 3.42 o 2 3 1 123.69 67.71 5.76 o 3 3 1 11704.43 11503.94 120.10 o 4 3 1 12413.01 13076.11 156.53 o 5 3 1 4605.02 4449.26 50.50 o 6 3 1 2726.66 2581.26 32.24 o 7 3 1 3749.83 3661.93 43.94 o 8 3 1 915.76 931.66 20.80 o 9 3 1 3154.20 3179.29 49.61 o 10 3 1 370.45 392.37 15.01 o 11 3 1 188.58 218.70 13.00 o 12 3 1 85.53 50.73 9.52 o 13 3 1 163.73 157.48 17.45 o 14 3 1 56.32 39.58 13.70 o 15 3 1 43.13 31.25 14.28 o 16 3 1 8.35 1.37 13.87 o -15 4 1 69.65 89.20 17.87 o -14 4 1 12.16 -6.52 12.34 o -13 4 1 13.17 -5.29 9.10 o -12 4 1 849.94 845.51 24.66 o -11 4 1 929.65 944.09 25.07 o -10 4 1 131.82 122.35 14.67 o -9 4 1 205.10 204.47 9.94 o -8 4 1 1516.36 1459.56 24.16 o -7 4 1 973.69 923.59 14.79 o -6 4 1 3773.76 3977.74 47.17 o -5 4 1 1620.61 1550.74 22.15 o -4 4 1 106.50 46.63 5.11 o -3 4 1 2745.44 2826.45 73.19 o -2 4 1 5502.35 5868.30 92.86 o -1 4 1 395.61 320.61 12.20 o 0 4 1 115.83 126.26 8.72 o 1 4 1 7.65 15.58 4.23 o 2 4 1 1.53 -0.20 5.72 o 3 4 1 169.46 179.28 8.51 o 4 4 1 4.81 8.40 3.72 o 5 4 1 97.37 104.57 5.93 o 6 4 1 3.78 0.29 5.56 o 7 4 1 308.46 324.39 12.79 o 8 4 1 145.97 160.25 10.78 o 9 4 1 17.40 28.52 7.52 o 10 4 1 10.78 11.73 7.14 o 11 4 1 1544.80 1421.78 55.95 o 12 4 1 900.29 881.35 31.77 o 13 4 1 130.94 107.65 16.54 o 14 4 1 287.15 294.27 23.62 o 15 4 1 99.47 93.62 17.53 o -14 5 1 63.28 67.75 24.09 o -13 5 1 8.20 19.02 13.84 o -12 5 1 467.35 429.89 23.35 o -11 5 1 325.64 302.39 19.62 o -10 5 1 60.24 65.09 12.01 o -9 5 1 443.66 451.45 20.76 o -8 5 1 149.84 150.92 30.62 o -7 5 1 0.93 -2.27 5.61 o -6 5 1 18.63 22.98 8.42 o -5 5 1 169.87 159.31 7.78 o -4 5 1 470.98 457.33 11.40 o -3 5 1 1040.67 1027.92 25.84 o -2 5 1 3063.25 3290.95 58.88 o -1 5 1 2406.85 2477.63 47.10 o 0 5 1 722.70 728.81 20.99 o 1 5 1 291.27 270.92 10.44 o 2 5 1 813.88 829.67 22.10 o 3 5 1 474.64 410.40 13.27 o 4 5 1 15.36 13.59 5.53 o 5 5 1 1017.31 1042.82 22.61 o 6 5 1 327.80 310.40 13.03 o 7 5 1 173.56 190.77 11.93 o 8 5 1 1122.61 1123.68 25.72 o 9 5 1 924.39 933.12 23.92 o 10 5 1 429.45 389.13 21.41 o 11 5 1 738.97 723.15 28.99 o 12 5 1 15.18 -3.11 12.34 o 13 5 1 8.49 14.26 14.07 o 14 5 1 34.15 24.34 27.36 o -13 6 1 349.81 345.66 24.53 o -12 6 1 614.26 621.98 28.74 o -11 6 1 571.17 602.55 27.38 o -10 6 1 942.61 1013.43 34.07 o -9 6 1 893.89 937.30 31.66 o -8 6 1 1178.68 1147.24 34.12 o -7 6 1 690.65 707.35 26.09 o -6 6 1 204.60 221.79 12.18 o -5 6 1 623.34 606.38 23.13 o -4 6 1 323.72 306.95 16.06 o -3 6 1 6.61 0.72 7.46 o -2 6 1 647.84 623.20 21.02 o -1 6 1 106.62 109.79 11.22 o 0 6 1 154.28 145.02 9.35 o 1 6 1 950.45 956.52 21.49 o 2 6 1 1858.00 1846.09 39.74 o 3 6 1 237.65 233.99 12.75 o 4 6 1 152.80 138.52 10.24 o 5 6 1 5.77 -1.98 6.00 o 6 6 1 3.42 -5.62 6.44 o 7 6 1 121.36 125.09 11.25 o 8 6 1 371.47 377.26 20.52 o 9 6 1 790.31 779.93 30.05 o 10 6 1 865.45 855.51 51.98 o 11 6 1 482.40 460.02 25.43 o 12 6 1 531.56 538.81 27.96 o -11 7 1 3.85 16.63 13.65 o -10 7 1 0.35 -5.79 14.63 o -9 7 1 6.11 10.24 13.23 o -8 7 1 29.07 27.71 13.37 o -7 7 1 91.38 79.21 17.30 o -6 7 1 12.30 6.75 10.45 o -5 7 1 74.23 93.70 13.80 o -4 7 1 631.90 595.09 22.57 o -3 7 1 590.47 522.03 17.77 o -2 7 1 21.10 21.96 9.47 o -1 7 1 696.01 709.79 24.75 o 0 7 1 554.43 540.00 22.14 o 1 7 1 877.72 888.12 29.85 o 2 7 1 456.89 484.26 28.96 o 3 7 1 123.82 109.96 10.97 o 4 7 1 1260.25 1264.81 56.44 o 5 7 1 563.09 553.45 19.34 o 6 7 1 10.48 7.46 8.07 o 7 7 1 2.49 -8.68 14.29 o 8 7 1 1.23 -14.48 10.75 o 9 7 1 5.00 -8.81 10.54 o 10 7 1 20.10 8.34 12.36 o -8 8 1 340.27 390.61 46.15 o -7 8 1 515.57 523.83 64.21 o -6 8 1 518.11 605.83 100.93 o -5 8 1 110.66 186.90 26.14 o -4 8 1 590.62 704.96 137.55 o -3 8 1 1252.85 1316.94 54.10 o -2 8 1 305.59 314.66 19.16 o -1 8 1 255.26 274.88 18.20 o 0 8 1 249.85 252.68 39.41 o 1 8 1 189.18 198.26 38.73 o 2 8 1 358.42 429.48 59.77 o 3 8 1 89.83 113.84 31.32 o 4 8 1 76.87 58.22 13.86 o 5 8 1 54.73 55.40 14.02 o 6 8 1 68.53 68.04 15.37 o 7 8 1 135.42 124.63 18.25 o -2 9 1 4.49 4.54 17.57 o -1 9 1 2.81 2.27 17.57 o 0 9 1 0.03 -4.68 20.53 o 1 9 1 19.12 9.81 17.97 o -16 0 2 13.46 32.91 15.64 o -15 0 2 184.81 242.63 16.55 o -14 0 2 3471.35 3488.65 53.88 o -13 0 2 3773.58 3929.46 58.33 o -12 0 2 4958.11 5300.44 73.51 o -11 0 2 4670.33 5080.04 69.89 o -10 0 2 10207.14 11149.52 138.83 o -9 0 2 3030.79 3252.05 46.64 o -8 0 2 1787.63 2391.45 35.55 o -7 0 2 3449.13 3576.03 48.24 o -6 0 2 27.41 28.66 7.96 o -5 0 2 955.53 960.59 15.45 o -4 0 2 242.23 275.03 6.14 o -3 0 2 3569.75 3954.26 59.09 o -2 0 2 4387.65 4879.51 72.02 o -1 0 2 226.22 266.11 5.57 o 0 0 2 892.27 1002.18 20.68 o 1 0 2 4418.56 4524.16 96.52 o 2 0 2 88.49 66.95 10.07 o 3 0 2 9382.58 8809.44 250.46 o 4 0 2 4793.15 4512.68 71.80 o 5 0 2 9820.11 9461.67 116.30 o 6 0 2 6828.15 6347.40 80.69 o 7 0 2 1723.19 1365.48 23.74 o 8 0 2 4562.86 4489.49 61.63 o 9 0 2 10757.06 10922.76 136.91 o 10 0 2 3393.34 3560.66 70.60 o 11 0 2 4181.30 4423.12 64.05 o 12 0 2 1117.17 1255.48 34.69 o 13 0 2 1884.56 1952.21 46.71 o 14 0 2 180.16 216.09 17.65 o 15 0 2 13.60 -10.74 10.64 o 16 0 2 82.56 81.84 14.83 o -17 1 2 14.08 11.52 16.01 o -16 1 2 46.75 23.58 15.97 o -15 1 2 0.01 -6.83 8.15 o -14 1 2 144.86 140.41 10.34 o -13 1 2 3.16 1.63 5.46 o -12 1 2 322.99 307.01 9.24 o -11 1 2 82.97 66.67 6.27 o -10 1 2 1.80 -5.24 3.53 o -9 1 2 27.23 20.27 3.50 o -8 1 2 342.50 396.65 7.69 o -7 1 2 25.35 22.68 2.76 o -6 1 2 310.50 326.91 5.95 o -5 1 2 129.84 137.03 3.68 o -4 1 2 212.98 226.72 4.19 o -3 1 2 112.56 113.24 7.10 o -2 1 2 20875.68 18149.97 361.81 o -1 1 2 283.78 325.84 6.95 o 0 1 2 623.55 725.40 9.53 o 1 1 2 41169.80 26555.43 1478.84 o 2 1 2 469.77 546.89 21.03 o 3 1 2 2380.64 2429.42 66.32 o 4 1 2 90.45 92.69 5.40 o 5 1 2 247.46 215.85 6.12 o 6 1 2 2697.27 2949.04 35.91 o 7 1 2 158.91 206.00 6.05 o 8 1 2 1203.43 1157.07 15.59 o 9 1 2 131.27 139.90 6.41 o 10 1 2 57.04 59.35 6.50 o 11 1 2 20.29 19.34 5.92 o 12 1 2 338.08 314.36 12.91 o 13 1 2 241.93 230.93 12.57 o 14 1 2 115.16 121.94 10.88 o 15 1 2 129.30 134.51 13.56 o 16 1 2 66.91 53.29 14.46 o -17 2 2 337.88 353.10 42.03 o -16 2 2 810.42 854.51 25.74 o -15 2 2 952.64 998.81 26.85 o -14 2 2 854.28 902.73 35.03 o -13 2 2 1962.08 2007.70 42.87 o -12 2 2 160.17 153.50 8.22 o -11 2 2 2392.85 2441.20 37.50 o -10 2 2 2445.33 2464.09 26.97 o -9 2 2 1881.64 1947.57 21.85 o -8 2 2 4014.54 4000.99 41.75 o -7 2 2 1694.85 1753.07 20.83 o -6 2 2 3609.87 3731.69 38.08 o -5 2 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