#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228633.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228633_Fobs loop_ _publ_author_name 'Bao, Yan' 'Li, Guang-Ming' 'Yang, Fan' 'Yan, Peng-Fei' 'Chen, Peng' _publ_section_title ; {\m-6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratocopper(II)lutetium(III) ; _journal_coeditor_code ZS2074 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1683 _journal_page_last m1684 _journal_volume 66 _journal_year 2010 _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 102.777 _cell_angle_gamma 90.000 _cell_length_a 11.4972 _cell_length_b 15.0555 _cell_length_c 15.7487 _exptl_crystal_F_000 1580.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file zs2074Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CuLu in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.47 _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 36613.97 37098.46 528.39 o 4 0 0 9319.21 8088.54 97.76 o 6 0 0 20196.85 20557.53 291.02 o 8 0 0 381.79 538.84 71.95 o 10 0 0 2243.87 2397.58 74.75 o 12 0 0 653.57 849.60 164.52 o 2 1 0 35276.02 36195.24 337.61 o 3 1 0 17498.59 18750.25 175.78 o 4 1 0 21864.59 21446.51 211.22 o 5 1 0 41139.42 40053.27 441.74 o 6 1 0 961.54 857.39 22.59 o 7 1 0 5969.86 6034.75 73.62 o 8 1 0 3013.19 2993.98 46.71 o 9 1 0 1905.21 1792.17 46.36 o 10 1 0 532.33 551.00 31.66 o 11 1 0 1498.37 1583.80 52.24 o 12 1 0 10.15 72.43 27.62 o 13 1 0 39.85 96.75 59.77 o 1 2 0 21905.61 23374.43 206.09 o 2 2 0 3305.52 3728.87 66.77 o 3 2 0 39430.71 43074.13 485.51 o 4 2 0 29853.26 33298.37 363.66 o 5 2 0 6286.37 6212.68 63.97 o 6 2 0 8491.33 8663.98 91.70 o 7 2 0 2785.61 2656.41 62.97 o 8 2 0 152.43 238.21 29.78 o 9 2 0 2767.94 2916.38 65.41 o 10 2 0 2059.31 2060.33 69.41 o 11 2 0 3.53 54.09 22.51 o 12 2 0 204.05 323.19 48.18 o 13 2 0 64.50 21.62 33.21 o 1 3 0 19674.52 19642.96 197.93 o 2 3 0 17260.12 16236.64 155.40 o 3 3 0 2241.20 2370.15 35.05 o 4 3 0 18921.79 18874.92 182.26 o 5 3 0 9158.05 8798.96 99.89 o 6 3 0 3333.55 3467.93 44.61 o 7 3 0 49.98 80.20 14.90 o 8 3 0 8174.13 8150.44 94.60 o 9 3 0 1085.40 1243.20 44.84 o 10 3 0 141.12 227.16 28.34 o 11 3 0 369.89 510.76 69.02 o 12 3 0 444.22 349.05 43.05 o 13 3 0 1.59 -5.60 27.81 o 0 4 0 5792.45 5700.66 81.74 o 1 4 0 32408.91 33745.55 393.69 o 2 4 0 228.44 295.04 10.42 o 3 4 0 17239.38 16939.52 156.37 o 4 4 0 5269.25 5617.42 71.21 o 5 4 0 476.78 573.60 40.03 o 6 4 0 1181.96 1166.59 27.26 o 7 4 0 5590.81 5444.23 74.05 o 8 4 0 440.73 555.84 41.17 o 9 4 0 1270.81 1515.77 44.77 o 10 4 0 592.02 588.27 33.51 o 11 4 0 346.31 252.14 33.82 o 12 4 0 41.03 50.46 30.91 o 1 5 0 10543.30 10143.53 102.30 o 2 5 0 26086.47 26122.48 260.58 o 3 5 0 212.82 262.72 16.08 o 4 5 0 11978.72 11819.64 135.84 o 5 5 0 1606.54 1660.88 28.49 o 6 5 0 4154.46 4315.00 91.98 o 7 5 0 120.49 195.76 34.37 o 8 5 0 3862.37 3821.52 57.86 o 9 5 0 2.92 30.48 19.26 o 10 5 0 41.45 83.44 24.23 o 11 5 0 71.02 97.36 27.61 o 12 5 0 413.92 307.20 40.75 o 0 6 0 5439.99 5512.54 97.17 o 1 6 0 16659.31 16616.61 183.35 o 2 6 0 1942.64 1870.27 32.43 o 3 6 0 35145.25 33908.08 444.35 o 4 6 0 466.16 700.55 38.17 o 5 6 0 973.00 879.01 18.69 o 6 6 0 1558.30 1648.13 45.57 o 7 6 0 7417.65 7701.86 105.22 o 8 6 0 731.44 789.22 39.24 o 9 6 0 1776.02 1958.85 46.51 o 10 6 0 76.19 65.03 24.93 o 11 6 0 101.84 21.27 28.03 o 12 6 0 0.69 46.36 33.38 o 1 7 0 35.94 125.10 19.92 o 2 7 0 41687.96 42474.86 582.56 o 3 7 0 284.37 337.32 26.36 o 4 7 0 37213.34 36387.85 479.19 o 5 7 0 2461.24 2268.01 52.68 o 6 7 0 1442.03 1339.63 47.89 o 7 7 0 132.03 153.07 21.55 o 8 7 0 2935.71 2950.26 71.27 o 9 7 0 242.58 183.39 27.12 o 10 7 0 581.89 741.84 48.79 o 11 7 0 112.04 102.74 37.18 o 12 7 0 218.23 120.12 39.76 o 0 8 0 23475.11 23583.98 402.86 o 1 8 0 11108.34 10765.49 131.27 o 2 8 0 1314.16 1343.18 39.26 o 3 8 0 38821.83 38111.04 494.35 o 4 8 0 2032.64 2387.97 43.29 o 5 8 0 2037.30 1976.26 41.23 o 6 8 0 6886.58 6626.19 128.45 o 7 8 0 4104.77 4377.70 76.52 o 8 8 0 0.48 -11.04 29.86 o 9 8 0 3008.49 2981.64 94.74 o 10 8 0 614.73 512.82 48.84 o 11 8 0 22.55 78.17 26.75 o 1 9 0 35400.72 35799.79 478.63 o 2 9 0 8538.86 8181.66 112.48 o 3 9 0 830.95 850.26 27.68 o 4 9 0 2893.36 2947.81 46.80 o 5 9 0 17912.37 17922.39 239.47 o 6 9 0 133.91 95.37 26.67 o 7 9 0 3811.98 3925.25 70.81 o 8 9 0 1734.95 2234.76 186.64 o 9 9 0 212.14 100.37 30.30 o 10 9 0 143.35 144.32 35.75 o 11 9 0 729.66 704.75 93.03 o 0 10 0 37512.54 39182.73 1113.77 o 1 10 0 41.63 89.55 22.09 o 2 10 0 9698.99 9280.42 138.95 o 3 10 0 4.60 72.07 19.69 o 4 10 0 3084.35 3153.93 52.17 o 5 10 0 340.66 364.82 32.68 o 6 10 0 9982.38 9887.50 191.39 o 7 10 0 130.43 160.76 31.06 o 8 10 0 3.08 63.15 27.60 o 9 10 0 42.27 141.39 30.75 o 10 10 0 1129.16 1127.81 66.10 o 11 10 0 7.35 28.97 36.30 o 1 11 0 14135.13 13865.86 184.24 o 2 11 0 2140.04 2417.87 59.77 o 3 11 0 67.39 70.60 22.95 o 4 11 0 1167.73 1131.90 38.30 o 5 11 0 8258.72 8075.16 143.34 o 6 11 0 18.04 18.60 23.63 o 7 11 0 639.05 646.74 72.72 o 8 11 0 2.56 -26.80 31.82 o 9 11 0 955.17 821.07 56.98 o 10 11 0 31.69 33.60 41.83 o 0 12 0 2015.45 2113.62 96.30 o 1 12 0 4092.26 4187.10 92.86 o 2 12 0 238.32 228.47 42.72 o 3 12 0 2006.33 1984.98 41.26 o 4 12 0 6025.16 6055.82 135.10 o 5 12 0 466.32 435.49 33.90 o 6 12 0 3143.25 3159.22 87.33 o 7 12 0 895.93 865.15 41.36 o 8 12 0 1.13 57.73 32.11 o 9 12 0 209.81 136.69 34.42 o 1 13 0 725.55 944.53 88.16 o 2 13 0 4292.71 4039.35 98.95 o 3 13 0 53.68 123.81 20.41 o 4 13 0 22.53 32.64 14.34 o 5 13 0 1958.59 1978.41 82.32 o 6 13 0 346.60 425.76 56.68 o 7 13 0 131.09 78.54 29.35 o 8 13 0 321.13 388.47 63.08 o 9 13 0 285.51 271.87 38.30 o 0 14 0 5274.43 5440.96 150.41 o 1 14 0 2976.35 3137.75 80.99 o 2 14 0 956.41 962.96 64.76 o 3 14 0 884.31 747.99 32.99 o 4 14 0 573.88 690.65 60.72 o 5 14 0 22.57 25.52 24.93 o 6 14 0 529.36 671.66 66.41 o 7 14 0 617.53 478.96 43.78 o 8 14 0 1.00 6.78 25.86 o 1 15 0 2367.20 2291.43 89.97 o 2 15 0 3422.49 3342.06 100.64 o 3 15 0 47.52 42.39 27.90 o 4 15 0 962.29 813.24 135.27 o 5 15 0 803.97 927.23 51.60 o 6 15 0 520.59 526.74 42.28 o 7 15 0 439.79 458.85 42.43 o 0 16 0 797.64 1054.42 122.57 o 1 16 0 2137.01 2119.09 117.56 o 2 16 0 464.42 523.84 60.98 o 3 16 0 5339.11 5012.57 247.27 o 4 16 0 27.34 60.47 29.58 o 5 16 0 403.61 331.68 41.61 o 1 17 0 226.82 211.89 21.31 o 2 17 0 4496.73 4848.65 114.72 o 3 17 0 4.73 75.62 53.47 o 4 17 0 2802.80 2744.20 137.68 o -13 0 1 70.48 44.65 62.08 o -11 0 1 80.96 217.52 81.63 o -9 0 1 2635.93 3233.32 93.53 o -7 0 1 5226.14 4989.66 77.47 o -5 0 1 25266.90 23863.54 317.85 o -3 0 1 95588.18 98657.38 2239.69 o 3 0 1 5778.85 5686.27 116.06 o 5 0 1 256.10 269.49 26.59 o 7 0 1 9276.06 9081.84 159.87 o 9 0 1 8369.96 8732.88 149.31 o 11 0 1 8.31 8.28 36.89 o 13 0 1 585.39 450.18 121.66 o -13 1 1 0.94 -49.01 40.88 o -12 1 1 239.49 179.69 27.90 o -11 1 1 112.24 128.25 33.39 o -10 1 1 273.44 486.89 68.40 o -9 1 1 195.58 251.36 38.61 o -8 1 1 6481.07 6560.46 78.44 o -7 1 1 29.18 125.85 17.88 o -6 1 1 2520.06 2622.01 33.16 o -5 1 1 1044.93 1323.83 54.08 o -4 1 1 36522.55 37132.83 405.17 o -3 1 1 165215.33 171668.75 3362.49 o -2 1 1 61345.45 63103.70 864.65 o 2 1 1 44642.75 46608.14 405.94 o 3 1 1 567.41 650.52 14.03 o 4 1 1 12404.76 11714.49 92.16 o 5 1 1 10206.07 10293.07 90.38 o 6 1 1 3899.10 3833.04 58.33 o 7 1 1 1999.66 1923.88 33.72 o 8 1 1 9546.63 9993.46 121.88 o 9 1 1 413.42 458.41 51.48 o 10 1 1 1543.90 1959.19 47.77 o 11 1 1 437.59 495.01 33.33 o 12 1 1 318.75 223.26 46.98 o 13 1 1 34.39 69.66 26.08 o -13 2 1 265.75 236.95 38.46 o -12 2 1 124.11 124.06 42.74 o -11 2 1 64.40 62.79 29.54 o -10 2 1 153.33 108.61 25.59 o -9 2 1 1815.51 1930.95 46.15 o -8 2 1 755.42 789.21 27.37 o -7 2 1 12700.70 12640.17 135.23 o -6 2 1 22651.72 22486.59 259.86 o -5 2 1 873.84 837.63 26.71 o -4 2 1 135.64 240.33 19.42 o -3 2 1 27841.69 27947.82 291.74 o -2 2 1 133.76 282.74 22.52 o -1 2 1 40696.16 42829.76 582.02 o 0 2 1 47000.68 49601.78 542.20 o 1 2 1 6224.67 6131.57 39.43 o 2 2 1 2851.01 2561.93 30.23 o 3 2 1 9380.99 8611.15 70.96 o 4 2 1 17701.09 17400.59 144.62 o 5 2 1 1485.54 1435.88 32.09 o 6 2 1 9914.73 9858.83 93.69 o 7 2 1 1601.96 1469.31 27.01 o 8 2 1 295.63 471.21 25.54 o 9 2 1 2405.75 2637.60 71.33 o 10 2 1 1385.74 1422.26 54.32 o 11 2 1 4.83 44.35 21.48 o 12 2 1 199.31 294.34 52.67 o 13 2 1 191.45 190.14 42.18 o -13 3 1 0.14 86.22 32.09 o -12 3 1 291.91 388.00 70.32 o -11 3 1 821.31 971.43 46.77 o -10 3 1 4.60 17.39 27.88 o -9 3 1 942.17 841.69 31.54 o -8 3 1 3561.34 3771.59 52.63 o -7 3 1 3770.31 4048.40 70.07 o -6 3 1 9153.49 9597.85 107.63 o -5 3 1 20456.55 20210.10 237.81 o -4 3 1 4596.94 4301.01 68.33 o -3 3 1 2171.06 1994.62 31.03 o -2 3 1 1884.51 1815.89 28.82 o -1 3 1 531.32 516.84 17.47 o 0 3 1 13137.55 12541.71 119.63 o 1 3 1 28991.79 30790.57 345.95 o 2 3 1 5803.61 5584.44 49.03 o 3 3 1 425.85 534.31 17.35 o 4 3 1 3469.60 3673.56 37.18 o 5 3 1 20085.00 19290.87 180.68 o 6 3 1 886.13 843.83 31.10 o 7 3 1 3587.70 3469.15 51.22 o 8 3 1 891.45 909.95 31.68 o 9 3 1 805.33 785.12 38.71 o 10 3 1 31.33 60.85 23.16 o 11 3 1 800.83 977.87 47.74 o 12 3 1 37.95 59.88 33.60 o -13 4 1 87.36 89.33 36.13 o -12 4 1 222.80 385.51 34.94 o -11 4 1 275.06 171.13 39.06 o -10 4 1 2629.08 2656.74 72.81 o -9 4 1 208.68 289.62 44.64 o -8 4 1 194.09 171.12 22.31 o -7 4 1 3506.59 3644.19 70.34 o -6 4 1 11175.16 10673.38 130.71 o -5 4 1 436.85 479.44 51.30 o -4 4 1 30048.62 31578.25 375.86 o -3 4 1 338.08 466.83 36.02 o -2 4 1 3550.83 3444.81 54.71 o -1 4 1 160.64 167.44 34.66 o 0 4 1 21187.54 21143.69 227.56 o 1 4 1 30.27 61.35 15.18 o 2 4 1 5169.42 4758.70 56.40 o 3 4 1 913.11 898.23 20.54 o 4 4 1 3808.18 4446.68 45.46 o 5 4 1 1954.79 1895.85 36.99 o 6 4 1 11143.83 11501.61 112.48 o 7 4 1 404.34 456.76 26.62 o 8 4 1 72.18 111.42 19.06 o 9 4 1 955.17 1065.24 38.44 o 10 4 1 1147.86 954.67 46.55 o 11 4 1 0.14 -11.88 24.75 o 12 4 1 306.69 422.48 76.24 o -12 5 1 6.32 37.14 29.79 o -11 5 1 1904.47 2124.95 79.83 o -10 5 1 131.85 119.52 26.09 o -9 5 1 2198.24 2112.23 90.64 o -8 5 1 65.16 138.39 21.52 o -7 5 1 1698.60 1702.82 43.20 o -6 5 1 1365.40 1480.38 65.12 o -5 5 1 34936.06 34970.79 479.73 o -4 5 1 91.26 120.84 15.68 o -3 5 1 25321.84 25662.53 938.21 o -2 5 1 1911.82 1788.24 38.66 o -1 5 1 1570.10 1452.30 27.68 o 0 5 1 1696.35 1596.86 34.40 o 1 5 1 28318.78 27536.06 310.04 o 2 5 1 30.37 59.40 8.73 o 3 5 1 3788.42 3353.78 41.92 o 4 5 1 108.33 98.46 10.25 o 5 5 1 11182.75 11049.10 112.69 o 6 5 1 1.37 31.66 14.19 o 7 5 1 1430.17 1540.47 36.22 o 8 5 1 310.67 374.37 45.21 o 9 5 1 693.75 612.34 30.85 o 10 5 1 56.33 57.86 24.27 o 11 5 1 967.53 993.61 42.35 o 12 5 1 4.92 12.08 27.46 o -12 6 1 256.26 435.61 75.96 o -11 6 1 46.47 9.57 25.53 o -10 6 1 1814.06 1795.11 52.22 o -9 6 1 10.75 39.39 23.95 o -8 6 1 102.53 132.68 25.26 o -7 6 1 2544.44 2479.70 48.61 o -6 6 1 10724.10 10283.95 130.51 o -5 6 1 6469.72 6344.26 72.00 o -4 6 1 22114.12 22159.64 337.55 o -3 6 1 1213.08 1365.96 73.00 o -2 6 1 1384.12 1307.65 28.32 o -1 6 1 709.08 816.97 23.53 o 0 6 1 28273.97 28297.90 334.54 o 1 6 1 5382.88 5539.44 64.21 o 2 6 1 3686.18 3745.72 53.01 o 3 6 1 542.37 434.97 28.00 o 4 6 1 3920.76 4069.11 56.77 o 5 6 1 7.38 78.11 14.02 o 6 6 1 10918.17 10555.46 104.45 o 7 6 1 32.78 18.37 13.16 o 8 6 1 45.00 74.94 22.67 o 9 6 1 4.16 23.41 19.42 o 10 6 1 2141.20 1980.29 60.16 o 11 6 1 8.53 7.84 22.02 o 12 6 1 324.10 301.77 33.61 o -12 7 1 293.01 160.26 29.71 o -11 7 1 626.13 682.78 64.47 o -10 7 1 25.23 2.78 27.26 o -9 7 1 16.49 48.37 18.01 o -8 7 1 614.62 562.21 73.55 o -7 7 1 1912.66 1811.22 37.55 o -6 7 1 5366.16 5354.72 78.51 o -5 7 1 15899.49 15549.00 195.91 o -4 7 1 819.17 812.82 60.22 o -3 7 1 103.53 170.91 12.45 o -2 7 1 4802.96 5109.76 64.62 o -1 7 1 40070.20 40855.08 550.03 o 0 7 1 3698.50 3408.64 52.89 o 1 7 1 28304.69 27573.11 327.30 o 2 7 1 798.85 1043.03 29.98 o 3 7 1 1167.75 1377.76 29.39 o 4 7 1 6933.05 7086.04 81.70 o 5 7 1 28901.59 28765.03 333.43 o 6 7 1 15.86 43.15 15.87 o 7 7 1 3209.03 3455.13 48.44 o 8 7 1 83.47 29.80 19.74 o 9 7 1 624.67 601.84 26.45 o 10 7 1 6.90 12.32 17.85 o 11 7 1 1014.88 1080.26 37.29 o 12 7 1 30.33 29.20 20.87 o -12 8 1 144.84 157.92 28.24 o -11 8 1 45.64 71.18 21.26 o -10 8 1 169.67 221.63 24.89 o -9 8 1 676.83 612.48 46.93 o -8 8 1 530.05 461.88 44.67 o -7 8 1 2033.94 2054.76 108.80 o -6 8 1 4221.91 4488.41 90.33 o -5 8 1 132.45 176.40 31.81 o -4 8 1 1044.49 963.31 69.55 o -3 8 1 12616.19 12680.69 226.70 o -2 8 1 16060.83 15496.71 190.72 o -1 8 1 4848.41 5090.86 70.81 o 0 8 1 43287.59 43069.50 604.04 o 1 8 1 8240.39 8716.30 114.93 o 2 8 1 601.93 566.22 24.27 o 3 8 1 12461.92 12310.57 142.08 o 4 8 1 15402.91 15381.83 193.36 o 5 8 1 1877.80 1857.61 34.46 o 6 8 1 9653.14 9933.42 122.15 o 7 8 1 3459.67 3373.38 67.83 o 8 8 1 21.66 40.05 22.56 o 9 8 1 1402.25 1345.22 48.07 o 10 8 1 1123.47 1184.01 104.54 o 11 8 1 11.84 5.33 23.63 o -11 9 1 248.05 214.32 55.36 o -10 9 1 712.80 725.04 55.74 o -9 9 1 87.59 50.28 27.72 o -8 9 1 1628.59 1602.42 63.58 o -7 9 1 419.73 515.53 50.62 o -6 9 1 20.80 94.51 25.16 o -5 9 1 1418.35 1453.19 57.11 o -4 9 1 11922.88 10841.03 178.24 o -3 9 1 245.91 279.02 33.31 o -2 9 1 20689.30 21050.85 272.15 o -1 9 1 8878.00 8726.58 126.54 o 0 9 1 1162.38 1048.87 40.87 o 1 9 1 4962.73 4726.86 86.42 o 2 9 1 20609.73 20737.63 266.46 o 3 9 1 899.48 803.05 28.96 o 4 9 1 13782.17 13347.24 166.52 o 5 9 1 3635.50 3666.47 72.46 o 6 9 1 4536.28 4331.04 64.94 o 7 9 1 802.14 871.60 39.27 o 8 9 1 5384.73 5201.09 93.34 o 9 9 1 315.98 289.55 43.12 o 10 9 1 386.45 500.60 48.90 o 11 9 1 253.76 286.02 42.95 o -11 10 1 25.36 -50.24 33.49 o -10 10 1 462.61 683.10 73.22 o -9 10 1 1595.25 1776.29 127.84 o -8 10 1 0.87 13.06 22.97 o -7 10 1 2019.86 1987.97 58.17 o -6 10 1 16.75 54.69 28.15 o -5 10 1 2292.21 2015.12 80.28 o -4 10 1 1246.67 1319.40 86.44 o -3 10 1 17994.50 17557.21 205.40 o -2 10 1 566.74 695.82 36.21 o -1 10 1 8281.99 8364.54 119.25 o 0 10 1 235.33 342.22 30.55 o 1 10 1 9171.40 9099.38 163.29 o 2 10 1 1464.94 1535.52 41.09 o 3 10 1 19621.91 19040.59 214.60 o 4 10 1 52.46 82.51 17.41 o 5 10 1 1111.49 1147.48 33.12 o 6 10 1 3.36 57.67 22.90 o 7 10 1 5753.10 5513.06 96.13 o 8 10 1 14.40 32.00 27.80 o 9 10 1 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