#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/14/2221469.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_2221469_Fobs loop_ _publ_author_name 'Xiao, Hui-Quan' 'Zhang, Hua' _publ_section_title ; {\m-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-1\k^4^O^6^,O^1^,O^1'^,O^6'^:2\k^4^O^1^,N,N',O^1'^}(methanol-1\kO)(perchlorato-1\kO)copper(II)sodium(I) ; _journal_coeditor_code PV2143 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m445 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.273 _cell_angle_gamma 90.000 _cell_length_a 12.0300 _cell_length_b 8.1444 _cell_length_c 23.3810 _exptl_crystal_F_000 1115.78 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file pv2143Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 258.40 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2282.01 2595.82 60.06 o 6 0 0 5447.05 5104.60 118.53 o 8 0 0 246.95 257.57 41.56 o 10 0 0 1.36 21.40 32.24 o 12 0 0 1510.54 1450.96 103.76 o 1 1 0 5683.80 5478.47 89.50 o 2 1 0 9254.06 10037.63 142.55 o 3 1 0 2805.52 2923.28 48.55 o 4 1 0 10436.22 10328.72 139.59 o 5 1 0 357.91 314.14 16.41 o 6 1 0 4725.31 4620.29 77.65 o 7 1 0 1627.31 1615.88 40.54 o 8 1 0 12.29 16.50 17.84 o 9 1 0 1481.06 1317.51 58.66 o 10 1 0 424.66 453.49 56.02 o 11 1 0 666.49 754.06 64.93 o 12 1 0 25.48 29.24 40.59 o 13 1 0 5.62 -28.74 28.34 o 0 2 0 1233.48 1481.88 54.33 o 1 2 0 9119.34 9282.16 122.79 o 2 2 0 58346.85 63833.11 1410.43 o 3 2 0 160.39 185.53 10.19 o 4 2 0 893.90 945.69 25.74 o 5 2 0 2174.23 1963.23 66.07 o 6 2 0 1029.51 989.97 31.95 o 7 2 0 2404.95 2629.48 58.21 o 8 2 0 493.89 503.95 27.15 o 9 2 0 585.08 652.18 45.25 o 10 2 0 192.45 142.43 38.14 o 11 2 0 429.13 471.50 45.46 o 12 2 0 20.84 18.65 28.70 o 13 2 0 180.58 154.89 38.99 o 2 3 0 16979.19 16432.85 264.03 o 3 3 0 1512.32 1288.05 31.99 o 4 3 0 3181.78 2941.57 55.03 o 5 3 0 1082.60 1048.11 25.67 o 6 3 0 15.14 -0.36 11.14 o 7 3 0 8.74 -0.09 12.91 o 8 3 0 3584.16 3432.48 75.10 o 9 3 0 147.21 189.40 32.14 o 10 3 0 648.42 671.79 49.70 o 11 3 0 2.45 -14.90 23.70 o 12 3 0 88.15 69.12 31.34 o 13 3 0 31.99 46.01 43.70 o 0 4 0 2387.49 2009.86 81.32 o 1 4 0 5130.16 4980.15 78.94 o 2 4 0 1327.98 1384.61 37.12 o 3 4 0 3052.21 3360.09 55.99 o 4 4 0 7000.85 7506.50 101.60 o 5 4 0 2832.75 2886.86 52.64 o 6 4 0 2236.75 2267.55 57.61 o 7 4 0 1560.97 1601.67 50.09 o 8 4 0 101.43 91.09 19.80 o 9 4 0 5.46 1.59 15.71 o 10 4 0 0.09 28.11 25.23 o 11 4 0 3.54 -25.56 31.58 o 12 4 0 209.08 191.13 39.03 o 1 5 0 618.10 609.57 34.59 o 2 5 0 2.34 10.93 13.88 o 3 5 0 734.16 615.79 29.83 o 4 5 0 887.14 931.22 30.89 o 5 5 0 813.64 807.93 28.65 o 6 5 0 0.50 14.21 14.80 o 7 5 0 53.91 52.82 18.58 o 8 5 0 346.96 332.72 60.57 o 9 5 0 83.00 81.83 22.46 o 10 5 0 188.90 131.75 39.76 o 11 5 0 88.32 86.25 33.73 o 0 6 0 2462.16 2152.72 69.79 o 1 6 0 58.29 67.55 14.34 o 2 6 0 529.04 618.28 39.20 o 3 6 0 340.34 334.06 31.75 o 4 6 0 64.23 35.97 18.97 o 5 6 0 3.13 31.33 17.80 o 6 6 0 4120.08 4198.80 92.56 o 7 6 0 33.13 32.64 18.48 o 8 6 0 152.94 149.01 26.28 o 9 6 0 29.97 24.23 21.09 o 10 6 0 55.90 56.29 31.87 o 1 7 0 12.43 -15.96 14.01 o 2 7 0 296.10 301.54 25.60 o 3 7 0 1655.75 1645.81 45.96 o 4 7 0 201.75 127.18 52.85 o 5 7 0 9.79 25.20 19.51 o 6 7 0 2.24 -8.47 18.37 o 7 7 0 0.65 17.33 20.70 o 8 7 0 135.99 148.83 28.81 o 0 8 0 12.29 16.71 27.06 o 1 8 0 544.78 559.60 45.64 o 2 8 0 242.91 265.98 35.46 o 3 8 0 0.03 -1.16 18.98 o 4 8 0 157.26 139.57 31.76 o 5 8 0 94.78 85.01 29.51 o 6 8 0 88.73 79.75 45.36 o 7 8 0 229.58 247.19 33.50 o 1 9 0 8.49 -9.61 21.32 o 2 9 0 87.96 59.34 52.88 o 3 9 0 2.03 -6.19 22.21 o 4 9 0 278.09 373.20 67.03 o 5 9 0 32.02 94.23 48.60 o -13 0 1 90.91 102.93 49.64 o -11 0 1 1590.05 1505.29 98.58 o -9 0 1 5287.73 5696.76 187.91 o -7 0 1 506.16 556.00 47.50 o -5 0 1 2751.40 3377.90 64.71 o -3 0 1 5448.49 5514.77 91.27 o 1 0 1 9988.00 11004.44 236.44 o 3 0 1 16803.99 18962.02 287.40 o 5 0 1 1196.29 994.17 28.64 o 7 0 1 0.19 0.47 7.79 o 9 0 1 1619.35 1364.18 84.15 o 11 0 1 172.21 167.96 47.84 o 13 0 1 15.40 19.67 40.87 o -13 1 1 0.72 8.02 26.58 o -12 1 1 755.80 712.27 122.33 o -11 1 1 719.50 760.55 52.90 o -10 1 1 103.89 135.60 32.34 o -9 1 1 789.56 923.26 98.24 o -8 1 1 203.52 210.33 28.26 o -7 1 1 2.82 16.34 9.23 o -6 1 1 1195.59 1076.54 30.73 o -5 1 1 116.75 135.61 12.02 o -4 1 1 6794.17 6929.83 98.97 o -3 1 1 12917.98 14158.25 180.64 o -2 1 1 12480.55 13532.35 168.76 o 0 1 1 34092.56 35202.29 517.16 o 1 1 1 821.62 842.31 20.51 o 2 1 1 5012.91 5515.02 65.17 o 3 1 1 949.22 967.64 18.82 o 4 1 1 2490.43 2702.01 49.07 o 5 1 1 282.05 327.36 17.03 o 6 1 1 2650.78 2703.84 64.29 o 7 1 1 564.11 598.61 24.97 o 8 1 1 422.48 311.03 32.33 o 9 1 1 0.78 15.59 20.26 o 10 1 1 53.91 48.11 26.40 o 11 1 1 11.28 -26.16 22.64 o 12 1 1 195.43 146.50 51.88 o 13 1 1 49.73 4.99 29.61 o -13 2 1 48.61 71.15 30.83 o -12 2 1 1.94 -29.95 27.06 o -11 2 1 256.86 199.50 82.22 o -10 2 1 3085.92 3091.08 96.67 o -9 2 1 217.19 255.30 32.73 o -8 2 1 717.30 641.20 29.71 o -7 2 1 516.57 541.32 26.01 o -6 2 1 126.47 192.05 30.79 o -5 2 1 2277.44 2215.35 47.45 o -4 2 1 9576.52 9101.50 108.02 o -3 2 1 9040.63 9512.14 110.98 o -2 2 1 48537.12 55813.94 657.56 o -1 2 1 50.43 27.70 9.87 o 0 2 1 42631.55 39714.84 588.60 o 1 2 1 63.57 86.60 14.46 o 2 2 1 66770.14 67795.71 702.13 o 3 2 1 858.10 798.70 19.41 o 4 2 1 485.78 549.21 16.19 o 8 2 1 2043.26 2129.50 54.12 o 9 2 1 273.95 264.89 34.80 o 10 2 1 438.37 379.15 39.90 o 11 2 1 63.05 77.51 28.76 o 12 2 1 321.40 351.23 44.35 o 13 2 1 2.61 -39.15 26.10 o -13 3 1 312.43 287.31 45.99 o -12 3 1 5.80 23.23 26.96 o -11 3 1 63.71 74.92 29.44 o -10 3 1 220.50 268.53 37.21 o -9 3 1 221.04 295.63 51.20 o -8 3 1 84.33 62.51 16.66 o -7 3 1 1855.20 1860.78 50.07 o -6 3 1 309.56 271.57 20.56 o -5 3 1 942.72 850.55 35.34 o -4 3 1 9966.62 10989.63 132.17 o -3 3 1 3969.93 3905.09 57.62 o -1 3 1 417.63 529.92 25.80 o 0 3 1 0.01 -8.35 5.56 o 2 3 1 80.38 114.83 14.60 o 3 3 1 3829.32 4024.16 59.31 o 4 3 1 482.51 583.17 19.46 o 5 3 1 584.94 484.29 18.17 o 6 3 1 225.22 186.97 18.47 o 7 3 1 3375.02 3345.04 72.07 o 8 3 1 24.16 36.11 14.94 o 9 3 1 10.01 -28.06 28.34 o 10 3 1 36.66 -11.97 23.36 o 11 3 1 12.48 -10.52 34.79 o 12 3 1 19.48 35.30 29.46 o 13 3 1 117.97 112.89 54.05 o -12 4 1 39.60 78.27 54.61 o -11 4 1 27.22 5.74 25.77 o -10 4 1 466.64 564.33 65.13 o -9 4 1 523.66 504.47 32.80 o -8 4 1 2192.72 1998.89 79.29 o -7 4 1 231.43 260.08 23.76 o -6 4 1 7.62 1.20 11.99 o -5 4 1 470.45 539.96 22.15 o -4 4 1 15894.46 16497.82 193.81 o -3 4 1 2182.74 2114.16 41.59 o -2 4 1 2335.77 2195.53 49.01 o -1 4 1 13.86 20.43 10.95 o 0 4 1 714.48 746.79 25.28 o 1 4 1 324.87 331.15 16.94 o 2 4 1 117.08 112.19 13.47 o 3 4 1 543.76 502.76 20.60 o 4 4 1 8314.91 7686.22 103.39 o 5 4 1 319.97 353.06 18.69 o 6 4 1 11.79 6.91 13.23 o 7 4 1 138.86 95.81 25.40 o 8 4 1 363.72 367.81 52.35 o 9 4 1 165.37 203.78 25.04 o 10 4 1 380.10 370.28 42.27 o 11 4 1 92.30 50.56 46.56 o 12 4 1 44.46 61.40 30.23 o -11 5 1 26.37 -15.10 26.47 o -10 5 1 163.42 138.87 32.64 o -9 5 1 34.79 37.57 21.28 o -8 5 1 355.82 365.24 30.35 o -7 5 1 462.09 483.72 31.85 o -6 5 1 2656.40 2788.84 68.48 o -5 5 1 62.53 76.90 14.05 o -4 5 1 201.47 165.39 20.38 o -3 5 1 139.68 122.55 14.17 o -2 5 1 75.52 72.54 17.25 o -1 5 1 1330.89 1591.45 34.24 o 0 5 1 5155.67 5278.62 89.57 o 1 5 1 230.67 188.04 16.05 o 2 5 1 49.64 44.74 15.87 o 3 5 1 356.12 284.21 22.97 o 4 5 1 684.18 758.77 42.98 o 5 5 1 3317.00 3085.37 58.70 o 6 5 1 1219.70 1051.09 42.58 o 7 5 1 14.86 -12.09 16.22 o 8 5 1 431.09 461.09 33.31 o 9 5 1 308.84 317.68 30.22 o 10 5 1 72.00 16.23 52.36 o 11 5 1 17.76 47.81 31.39 o -11 6 1 183.44 204.65 107.45 o -10 6 1 13.90 -20.89 19.13 o -9 6 1 109.09 117.05 24.81 o -8 6 1 4.90 15.43 22.82 o -7 6 1 151.97 210.22 26.51 o -6 6 1 1090.57 1205.27 48.10 o -5 6 1 1612.33 1664.45 53.83 o -4 6 1 282.19 320.71 22.35 o -3 6 1 2558.87 2696.89 84.88 o -2 6 1 27.68 5.32 11.77 o -1 6 1 484.64 434.99 48.36 o 0 6 1 6.06 19.24 13.11 o 1 6 1 248.57 223.83 27.07 o 2 6 1 417.70 421.00 34.19 o 3 6 1 1468.56 1498.25 59.60 o 4 6 1 322.58 337.26 19.72 o 5 6 1 768.39 736.99 46.30 o 6 6 1 18.07 39.28 18.02 o 7 6 1 104.44 107.91 23.37 o 8 6 1 18.87 1.24 18.78 o 9 6 1 319.74 293.78 32.51 o 10 6 1 9.10 12.07 23.02 o -9 7 1 109.68 124.80 28.08 o -8 7 1 239.89 242.29 32.70 o -7 7 1 2.81 24.96 17.77 o -6 7 1 825.21 831.84 50.30 o -5 7 1 9.44 26.37 18.85 o -4 7 1 127.36 92.43 16.58 o -3 7 1 47.09 34.52 14.29 o -2 7 1 711.68 752.29 36.22 o -1 7 1 1.30 -2.26 33.27 o 0 7 1 22.13 -0.80 14.42 o 1 7 1 122.72 143.49 48.01 o 2 7 1 75.08 14.48 26.89 o 3 7 1 10.68 20.76 18.74 o 4 7 1 285.02 345.30 29.72 o 5 7 1 118.67 116.10 23.66 o 6 7 1 538.10 494.60 36.65 o 7 7 1 30.97 31.07 21.31 o 8 7 1 34.33 49.36 23.73 o 9 7 1 4.37 27.13 24.94 o -7 8 1 61.20 36.12 28.30 o -6 8 1 67.13 55.00 28.27 o -5 8 1 22.81 0.29 23.64 o -4 8 1 599.86 647.45 49.16 o -3 8 1 206.39 171.50 35.73 o -2 8 1 431.84 551.30 44.79 o -1 8 1 110.19 118.81 27.88 o 0 8 1 23.31 37.47 21.01 o 1 8 1 146.42 103.78 27.22 o 2 8 1 239.69 191.53 31.85 o 3 8 1 204.45 225.14 28.23 o 4 8 1 472.89 475.46 44.18 o 5 8 1 38.15 61.36 29.64 o 6 8 1 48.23 15.11 28.06 o 7 8 1 44.77 38.07 30.12 o -5 9 1 12.78 -13.60 39.69 o -4 9 1 3.36 -41.35 30.37 o -3 9 1 0.10 12.17 23.98 o -2 9 1 43.69 26.37 42.01 o -1 9 1 364.17 399.10 44.83 o 0 9 1 16.56 2.40 21.82 o 1 9 1 77.59 85.39 28.33 o 2 9 1 86.71 76.77 28.34 o 3 9 1 9.14 25.82 36.04 o 4 9 1 0.20 -33.62 32.52 o -14 0 2 233.89 308.72 68.48 o -12 0 2 1939.43 1806.69 116.67 o -10 0 2 363.69 513.68 61.44 o -8 0 2 678.85 553.45 53.92 o -6 0 2 4577.04 5000.88 91.58 o -4 0 2 173.29 184.85 25.99 o -2 0 2 1639.33 2009.86 50.19 o 2 0 2 30048.23 33183.16 490.38 o 4 0 2 1875.89 1894.50 43.41 o 6 0 2 2693.87 2580.46 169.75 o 8 0 2 3016.84 3195.10 128.47 o 10 0 2 4.41 15.19 32.38 o 12 0 2 1.83 -10.98 38.11 o -14 1 2 90.70 48.46 31.34 o -13 1 2 147.90 173.12 44.70 o -12 1 2 203.53 192.69 36.36 o -11 1 2 995.96 1029.56 127.57 o -10 1 2 861.03 935.70 58.58 o -9 1 2 2103.05 2106.80 73.73 o -8 1 2 1.65 19.87 29.41 o -7 1 2 1077.27 1085.55 32.42 o -5 1 2 1619.57 1918.76 39.87 o -4 1 2 852.28 787.53 33.91 o -3 1 2 18006.53 18820.47 202.31 o -2 1 2 10978.59 11778.99 147.05 o 0 1 2 3055.76 3180.99 86.53 o 1 1 2 963.52 898.69 37.21 o 2 1 2 2284.57 2391.44 34.09 o 3 1 2 1930.86 1781.33 31.45 o 4 1 2 665.19 768.93 18.96 o 5 1 2 86.28 76.33 9.49 o 7 1 2 56.56 52.69 14.90 o 8 1 2 100.04 56.84 21.91 o 9 1 2 958.83 978.70 57.37 o 10 1 2 255.38 233.44 44.63 o 11 1 2 69.83 51.96 28.28 o 12 1 2 69.28 63.12 39.11 o 13 1 2 25.79 4.74 30.14 o -13 2 2 272.39 244.34 41.35 o -12 2 2 47.99 52.89 29.48 o -11 2 2 458.46 493.55 46.27 o -10 2 2 524.47 488.14 41.25 o -9 2 2 829.39 879.91 49.15 o -8 2 2 678.98 691.77 31.02 o -7 2 2 7781.89 7778.16 124.09 o -6 2 2 53.24 60.61 9.26 o -4 2 2 2562.74 2389.61 44.26 o -3 2 2 916.40 984.35 47.34 o -2 2 2 40768.70 42715.75 446.83 o -1 2 2 5105.66 5456.09 67.47 o 0 2 2 861.92 859.53 27.94 o 1 2 2 8939.66 9118.93 120.87 o 2 2 2 5484.74 6158.67 76.69 o 3 2 2 20.07 18.79 5.79 o 4 2 2 14.65 13.73 6.54 o 5 2 2 743.88 706.94 19.96 o 6 2 2 401.74 378.90 22.20 o 7 2 2 1379.48 1367.17 41.22 o 8 2 2 34.21 30.55 13.36 o 9 2 2 173.47 148.46 30.16 o 10 2 2 74.47 55.92 31.10 o 11 2 2 97.96 108.66 32.19 o 12 2 2 38.03 -13.23 25.28 o 13 2 2 55.82 27.89 32.54 o -13 3 2 0.38 -38.57 25.71 o -12 3 2 101.53 127.18 33.58 o -11 3 2 139.19 164.39 33.09 o -10 3 2 877.00 849.72 52.72 o -9 3 2 2.70 -8.32 14.96 o -8 3 2 1360.15 1405.30 45.17 o -7 3 2 1533.10 1593.05 48.97 o -6 3 2 975.61 984.60 33.86 o -5 3 2 102.86 98.23 10.14 o -4 3 2 4344.37 4060.02 59.80 o -3 3 2 1821.28 1706.74 32.92 o -2 3 2 4678.34 5064.07 225.05 o -1 3 2 716.16 649.35 21.93 o 0 3 2 205.90 174.71 12.00 o 2 3 2 4680.19 4638.06 90.85 o 4 3 2 738.89 642.54 20.80 o 5 3 2 634.79 518.70 19.73 o 6 3 2 29.06 32.44 12.53 o 7 3 2 202.36 180.57 26.26 o 8 3 2 132.00 125.84 19.21 o 9 3 2 324.38 346.65 59.82 o 10 3 2 913.58 869.63 54.70 o 11 3 2 26.93 -10.87 31.96 o 12 3 2 199.61 167.44 37.42 o -12 4 2 13.62 16.05 28.18 o -11 4 2 8.65 31.70 24.62 o -10 4 2 485.62 468.72 62.30 o -9 4 2 409.27 422.31 30.99 o -8 4 2 2188.73 2158.69 59.87 o -7 4 2 1658.67 1594.00 107.94 o -6 4 2 58.47 67.86 15.99 o -5 4 2 1709.95 1825.82 39.35 o -4 4 2 13508.69 14052.25 168.39 o -3 4 2 15.44 3.40 7.48 o -2 4 2 744.56 653.80 25.60 o -1 4 2 3678.19 4026.70 70.50 o 0 4 2 76.23 125.31 15.79 o 1 4 2 797.19 685.62 23.54 o 2 4 2 3902.57 4158.88 68.36 o 3 4 2 452.30 469.45 19.71 o 4 4 2 1927.05 1869.95 39.94 o 5 4 2 1346.42 1405.39 34.56 o 6 4 2 22.02 2.96 12.33 o 7 4 2 737.45 749.18 70.01 o 8 4 2 727.67 740.01 37.69 o 9 4 2 243.16 281.68 39.57 o 10 4 2 14.44 4.48 34.83 o 11 4 2 0.26 -25.10 25.54 o 12 4 2 2.49 -40.68 31.24 o -12 5 2 14.27 9.12 23.11 o -11 5 2 178.12 186.30 73.56 o -10 5 2 272.87 235.23 45.49 o -9 5 2 257.54 245.30 28.47 o -8 5 2 425.21 351.39 29.66 o -7 5 2 285.92 343.95 54.27 o -6 5 2 312.85 265.14 24.93 o -5 5 2 1420.95 1349.58 40.86 o -4 5 2 2311.79 2400.11 49.37 o -3 5 2 206.88 212.19 15.11 o -2 5 2 18.30 5.00 10.31 o -1 5 2 345.16 344.72 21.81 o 0 5 2 397.82 486.24 24.31 o 1 5 2 273.20 279.08 18.37 o 2 5 2 113.71 105.61 19.23 o 3 5 2 2845.34 2954.39 55.71 o 4 5 2 211.66 214.12 17.47 o 5 5 2 7.92 -0.37 10.15 o 6 5 2 10.80 5.15 15.63 o 7 5 2 12.43 26.33 17.31 o 8 5 2 134.77 108.16 42.94 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