#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232874.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_2232874_Fobs loop_ _publ_author_name 'Yin, Fu-Jun' 'Han, Li-Jun' 'Yang, Shu-Ping' 'Xu, Xing You' _publ_section_title ; Bis(2-methyl-1H-imidazole-\kN^3^)bis[2-(naphthalen-2-yl)acetato-\kO]copper(II) ; _journal_coeditor_code NC2255 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1772 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.216 _cell_angle_gamma 90.000 _cell_length_a 28.4304 _cell_length_b 7.5544 _cell_length_c 13.9417 _exptl_crystal_F_000 1244.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file nc2255Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yfj5_2_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 364.78 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 745.33 908.17 24.90 o 6 0 0 15293.83 16178.79 227.21 o 8 0 0 59717.38 64305.69 867.63 o 10 0 0 438.61 651.27 31.29 o 12 0 0 2255.82 1915.21 46.24 o 14 0 0 9304.31 9032.80 148.04 o 16 0 0 2404.82 2453.12 59.71 o 18 0 0 2373.04 2516.59 64.21 o 20 0 0 3662.09 3463.00 81.12 o 22 0 0 7403.51 7355.10 178.62 o 24 0 0 3973.35 3877.29 120.33 o 26 0 0 1308.79 1584.63 161.54 o 28 0 0 805.32 851.57 179.49 o 30 0 0 19.64 -2.66 30.08 o 32 0 0 109.45 120.57 51.85 o 1 1 0 19180.45 21001.35 248.77 o 3 1 0 2509.20 2714.69 40.14 o 5 1 0 332.57 258.40 10.46 o 7 1 0 94994.19 97068.52 1006.33 o 9 1 0 560.71 407.77 20.57 o 11 1 0 4131.72 3816.28 50.60 o 13 1 0 6429.08 6141.66 82.35 o 15 1 0 512.49 406.63 16.90 o 17 1 0 1675.83 1606.41 33.61 o 19 1 0 2809.62 2700.82 55.48 o 21 1 0 6329.87 6273.49 98.34 o 23 1 0 2608.86 2647.41 94.36 o 25 1 0 1472.42 1500.61 52.58 o 27 1 0 223.20 249.06 29.69 o 29 1 0 456.85 535.92 40.07 o 31 1 0 62.22 130.27 28.16 o 0 2 0 6079.75 5745.98 91.07 o 2 2 0 9096.43 9351.96 114.48 o 4 2 0 9168.03 9298.94 98.73 o 6 2 0 172.36 152.93 9.70 o 8 2 0 13834.02 14350.31 165.50 o 10 2 0 1955.65 1891.64 36.59 o 12 2 0 3751.64 3811.99 60.52 o 14 2 0 22575.55 22850.87 261.73 o 16 2 0 3491.77 3429.23 61.46 o 18 2 0 5055.99 4925.72 81.18 o 20 2 0 2456.06 2260.26 89.73 o 22 2 0 963.25 935.27 36.46 o 24 2 0 234.09 246.56 24.28 o 26 2 0 573.71 585.84 33.36 o 28 2 0 1478.82 1496.52 57.64 o 30 2 0 5.11 1.45 30.64 o 1 3 0 2484.69 1974.95 48.47 o 3 3 0 14859.78 14849.27 171.16 o 5 3 0 15428.13 16037.74 183.08 o 7 3 0 7367.29 7009.06 74.60 o 9 3 0 1122.19 896.02 25.05 o 11 3 0 532.63 398.77 18.88 o 13 3 0 282.72 288.16 18.22 o 15 3 0 6270.49 6276.67 94.20 o 17 3 0 5804.47 5909.93 92.56 o 19 3 0 6659.47 6525.57 121.47 o 21 3 0 6833.12 6737.81 129.61 o 23 3 0 14.59 19.98 15.22 o 25 3 0 611.13 663.80 40.73 o 27 3 0 710.27 799.19 66.47 o 29 3 0 158.92 73.73 62.49 o 0 4 0 960.92 799.37 44.73 o 2 4 0 7804.17 7879.12 104.09 o 4 4 0 12545.22 12402.17 151.97 o 6 4 0 4218.61 4095.11 52.53 o 8 4 0 4694.43 4560.69 56.58 o 10 4 0 1814.37 1664.65 47.46 o 12 4 0 734.31 846.11 34.18 o 14 4 0 2091.65 1980.70 54.61 o 16 4 0 451.06 460.32 29.36 o 18 4 0 2816.90 2820.83 100.05 o 20 4 0 3209.75 3107.21 101.48 o 22 4 0 20.85 2.67 21.12 o 24 4 0 1397.72 1551.45 69.53 o 26 4 0 921.06 871.02 58.81 o 28 4 0 315.79 344.51 45.58 o 1 5 0 10609.63 10604.66 125.72 o 3 5 0 9055.15 8919.10 120.84 o 5 5 0 4054.48 4071.37 56.30 o 7 5 0 75.37 73.82 10.41 o 9 5 0 571.77 523.80 31.64 o 11 5 0 669.51 626.87 27.87 o 13 5 0 423.14 480.13 29.97 o 15 5 0 360.41 361.13 35.36 o 17 5 0 2106.83 2284.14 78.36 o 19 5 0 1703.40 1779.79 71.56 o 21 5 0 796.54 860.21 55.61 o 23 5 0 1614.82 1650.11 74.10 o 25 5 0 473.05 580.72 53.00 o 0 6 0 2548.11 2517.03 69.56 o 2 6 0 2925.12 2895.05 58.92 o 4 6 0 1634.17 1626.45 38.46 o 6 6 0 1782.89 1852.79 49.40 o 8 6 0 548.41 606.63 29.24 o 10 6 0 1718.80 1757.52 55.11 o 12 6 0 1736.07 1639.75 64.95 o 14 6 0 110.33 129.36 29.55 o 16 6 0 2283.32 2386.06 127.44 o 18 6 0 762.92 818.13 77.20 o 20 6 0 378.34 448.97 63.71 o 22 6 0 913.42 795.21 59.72 o 1 7 0 386.51 398.72 22.29 o 3 7 0 232.98 261.02 26.87 o 5 7 0 870.07 905.49 41.93 o 7 7 0 1306.35 1235.07 49.06 o 9 7 0 2112.21 2084.74 64.27 o 11 7 0 1417.36 1435.61 65.27 o 13 7 0 1500.67 1568.59 70.60 o 15 7 0 626.37 664.27 64.44 o 17 7 0 789.25 907.61 61.10 o 19 7 0 248.77 228.80 44.84 o 0 8 0 1355.76 1310.91 105.03 o 2 8 0 947.94 976.60 46.69 o 4 8 0 457.65 477.26 42.45 o 6 8 0 600.42 608.18 48.25 o 8 8 0 277.02 306.93 39.84 o 10 8 0 224.68 286.33 40.32 o 12 8 0 149.61 101.48 37.39 o 14 8 0 184.28 139.43 35.40 o -31 1 1 150.14 159.55 29.06 o -29 1 1 43.70 32.19 21.68 o -27 1 1 215.19 195.85 26.48 o -25 1 1 114.38 80.16 20.63 o -23 1 1 68.87 70.72 19.16 o -21 1 1 5.00 -6.05 11.72 o -19 1 1 137.82 136.19 18.67 o -17 1 1 1610.42 1838.88 31.52 o -15 1 1 2270.15 2575.38 39.87 o -13 1 1 2132.47 2142.22 36.89 o -11 1 1 29.14 16.68 5.17 o -9 1 1 7363.59 8493.51 102.79 o -7 1 1 15659.42 17090.22 187.94 o -5 1 1 646.30 769.08 15.99 o -3 1 1 30546.74 30644.60 320.82 o -1 1 1 1048.40 923.64 15.89 o 1 1 1 1725.59 1794.93 22.79 o 3 1 1 26602.10 28324.79 335.68 o 5 1 1 94174.82 99559.11 1030.35 o 7 1 1 17100.15 17400.25 174.96 o 9 1 1 169.72 231.29 11.19 o 11 1 1 9328.27 9378.38 115.31 o 13 1 1 4845.11 5090.74 66.37 o 15 1 1 4792.93 4898.72 67.10 o 17 1 1 94.79 62.41 13.39 o 19 1 1 35.71 38.16 19.64 o 21 1 1 3.86 -17.90 11.93 o 23 1 1 131.22 111.47 18.86 o 25 1 1 96.30 111.99 23.06 o 27 1 1 0.85 -17.59 20.92 o 29 1 1 14.28 30.17 22.64 o 31 1 1 34.80 18.69 27.29 o -30 2 1 39.92 49.37 27.42 o -28 2 1 1043.27 1181.55 61.17 o -26 2 1 113.69 115.57 18.48 o -24 2 1 0.40 -16.23 13.59 o -22 2 1 550.02 552.10 29.04 o -20 2 1 4.62 0.33 11.88 o -18 2 1 22.66 -3.80 11.46 o -16 2 1 599.58 536.30 25.84 o -14 2 1 102.34 126.96 13.62 o -12 2 1 50.40 29.93 8.30 o -10 2 1 3472.39 3580.94 54.74 o -8 2 1 1424.21 1513.08 32.40 o -6 2 1 6332.86 6574.02 82.03 o -4 2 1 11608.52 12114.88 125.00 o -2 2 1 7815.67 8406.41 98.14 o 0 2 1 11616.95 11956.64 134.77 o 2 2 1 13355.63 14060.99 131.45 o 4 2 1 34171.79 36447.38 324.67 o 6 2 1 623.13 719.93 16.08 o 8 2 1 8259.99 8331.79 103.96 o 10 2 1 767.39 841.01 30.24 o 12 2 1 21370.90 22095.38 251.96 o 14 2 1 3.45 7.00 8.12 o 16 2 1 2581.45 2616.23 91.23 o 18 2 1 824.55 800.83 30.96 o 20 2 1 251.28 214.47 21.12 o 22 2 1 889.81 888.02 36.72 o 24 2 1 355.53 303.30 26.34 o 26 2 1 201.39 222.29 33.92 o 28 2 1 22.92 46.50 32.90 o 30 2 1 100.23 80.57 30.40 o -29 3 1 76.84 87.66 22.86 o -27 3 1 1096.70 1060.56 60.32 o -25 3 1 239.02 231.83 28.54 o -23 3 1 92.31 136.76 22.54 o -21 3 1 219.74 175.54 20.48 o -19 3 1 524.58 511.44 26.68 o -17 3 1 49.86 81.55 14.34 o -15 3 1 974.36 1028.73 36.06 o -13 3 1 57.45 73.11 29.65 o -11 3 1 230.93 223.86 15.20 o -9 3 1 992.36 1084.43 22.53 o -7 3 1 1112.96 1289.97 25.02 o -5 3 1 2518.84 2665.85 39.51 o -3 3 1 1358.66 1528.23 27.53 o -1 3 1 10.49 3.53 5.47 o 1 3 1 536.33 644.87 17.49 o 3 3 1 1081.70 1128.49 25.45 o 5 3 1 3317.43 3621.32 44.64 o 7 3 1 359.76 336.24 13.29 o 9 3 1 1580.84 1681.46 29.65 o 11 3 1 5827.16 5795.13 85.06 o 13 3 1 7.50 -1.19 9.57 o 15 3 1 20.37 14.09 11.26 o 17 3 1 382.97 337.02 22.88 o 19 3 1 3786.06 3527.96 69.08 o 21 3 1 53.66 41.07 14.91 o 23 3 1 103.35 110.56 23.22 o 25 3 1 67.18 72.70 23.87 o 27 3 1 44.56 15.15 29.33 o 29 3 1 37.02 3.37 34.07 o -28 4 1 13.77 14.59 24.40 o -26 4 1 304.87 274.16 43.31 o -24 4 1 498.81 439.02 36.42 o -22 4 1 290.85 276.01 28.89 o -20 4 1 714.86 739.63 39.41 o -18 4 1 1173.18 1029.11 51.06 o -16 4 1 6.70 -6.73 11.11 o -14 4 1 0.60 -15.45 10.30 o -12 4 1 24.36 16.62 10.36 o -10 4 1 0.14 -5.05 8.68 o -8 4 1 1819.14 1704.82 33.05 o -6 4 1 3403.66 3537.67 62.93 o -4 4 1 985.63 1053.17 25.33 o -2 4 1 2075.62 2028.35 39.79 o 0 4 1 335.14 288.07 16.14 o 2 4 1 309.95 428.83 15.63 o 4 4 1 1384.98 1458.53 29.91 o 6 4 1 1154.22 1257.25 33.35 o 8 4 1 351.56 327.05 15.69 o 10 4 1 808.91 912.67 29.82 o 12 4 1 690.68 635.33 28.70 o 14 4 1 207.39 228.79 19.53 o 16 4 1 43.10 51.44 14.19 o 18 4 1 739.19 703.22 39.34 o 20 4 1 103.84 75.81 21.21 o 22 4 1 6.52 49.71 27.77 o 24 4 1 243.62 221.33 36.19 o 26 4 1 986.36 886.62 63.65 o 28 4 1 114.21 80.68 35.94 o -27 5 1 5.84 16.57 24.85 o -25 5 1 254.05 227.53 38.07 o -23 5 1 151.59 115.36 36.74 o -21 5 1 40.13 76.31 22.06 o -19 5 1 430.38 420.56 44.52 o -17 5 1 2978.28 3124.91 77.91 o -15 5 1 243.94 207.26 24.46 o -13 5 1 1627.20 1602.73 57.57 o -11 5 1 953.84 962.15 39.31 o -9 5 1 4693.43 4671.70 77.67 o -7 5 1 2021.66 2031.29 40.06 o -5 5 1 910.06 999.25 30.93 o -3 5 1 608.46 614.49 22.49 o -1 5 1 584.90 559.53 24.17 o 1 5 1 2.69 3.81 8.62 o 3 5 1 427.19 373.88 16.95 o 5 5 1 56.70 48.88 8.66 o 7 5 1 21.80 23.54 11.28 o 9 5 1 61.97 59.87 13.43 o 11 5 1 15.96 16.65 12.19 o 13 5 1 731.40 791.08 47.07 o 15 5 1 1046.92 1017.48 54.00 o 17 5 1 156.40 145.26 29.02 o 19 5 1 34.91 38.74 23.40 o 21 5 1 588.02 609.30 49.59 o 23 5 1 380.86 321.03 43.03 o 25 5 1 131.80 135.53 35.82 o -24 6 1 4.48 0.18 23.40 o -22 6 1 107.67 133.54 34.52 o -20 6 1 65.35 32.66 26.93 o -18 6 1 11.73 20.06 22.47 o -16 6 1 261.00 318.57 33.58 o -14 6 1 57.05 55.49 19.88 o -12 6 1 170.53 164.66 23.52 o -10 6 1 447.84 492.18 32.60 o -8 6 1 54.98 57.56 17.61 o -6 6 1 0.01 0.89 14.71 o -4 6 1 1282.67 1297.79 34.75 o -2 6 1 12.54 26.76 10.77 o 0 6 1 13.65 0.68 10.04 o 2 6 1 12.59 28.18 10.48 o 4 6 1 25.99 22.81 10.30 o 6 6 1 118.30 100.70 18.62 o 8 6 1 960.19 988.45 35.89 o 10 6 1 329.40 321.11 28.26 o 12 6 1 3.55 2.83 20.61 o 14 6 1 23.92 34.99 22.18 o 16 6 1 51.95 40.62 23.44 o 18 6 1 1081.08 1036.81 66.07 o 20 6 1 68.00 54.09 28.99 o 22 6 1 10.13 17.27 28.51 o -19 7 1 59.43 18.33 27.49 o -17 7 1 98.56 90.40 31.30 o -15 7 1 2.93 36.91 25.64 o -13 7 1 0.17 8.22 19.39 o -11 7 1 176.20 151.06 25.34 o -9 7 1 23.62 12.91 17.94 o -7 7 1 27.60 16.08 16.69 o -5 7 1 203.12 240.89 26.88 o -3 7 1 151.17 141.29 21.90 o -1 7 1 18.82 3.43 12.97 o 1 7 1 17.96 19.08 11.99 o 3 7 1 349.33 327.96 26.41 o 5 7 1 228.95 228.23 28.81 o 7 7 1 17.17 10.96 21.38 o 9 7 1 10.23 6.43 24.08 o 11 7 1 0.25 -2.69 22.15 o 13 7 1 125.47 59.00 27.04 o 15 7 1 89.51 63.64 27.88 o 17 7 1 10.85 51.12 28.17 o 19 7 1 25.65 -0.29 28.38 o -14 8 1 147.10 203.99 32.16 o -12 8 1 38.84 32.87 22.71 o -10 8 1 0.09 1.99 20.05 o -8 8 1 145.89 121.42 23.13 o -6 8 1 351.87 370.00 31.12 o -4 8 1 273.44 301.85 28.59 o -2 8 1 59.74 44.31 21.49 o 0 8 1 0.09 18.84 27.07 o 2 8 1 55.09 19.39 28.74 o 4 8 1 648.79 574.06 57.14 o 6 8 1 186.13 231.44 36.23 o 8 8 1 84.36 139.19 32.64 o 10 8 1 56.67 42.10 27.79 o 12 8 1 182.28 192.58 53.95 o -32 0 2 33.26 36.64 35.23 o -30 0 2 1109.06 1132.32 73.17 o -28 0 2 480.86 520.84 56.50 o -26 0 2 5436.00 5583.17 154.59 o -24 0 2 12818.66 12957.74 276.32 o -22 0 2 145.38 129.62 32.57 o -20 0 2 1869.73 1927.77 46.82 o -18 0 2 763.55 804.29 28.69 o -16 0 2 452.36 404.82 23.99 o -14 0 2 3097.44 3053.31 58.53 o -12 0 2 13493.38 12836.86 164.81 o -10 0 2 13250.94 11284.59 866.81 o -8 0 2 9588.71 10331.07 229.34 o -6 0 2 2507.35 2029.91 79.03 o -4 0 2 42082.46 43095.50 712.54 o -2 0 2 133063.77 132567.75 2186.14 o 0 0 2 18075.41 18560.10 313.50 o 2 0 2 54105.22 55888.21 922.20 o 4 0 2 19581.81 19515.12 465.88 o 6 0 2 23455.72 25852.52 441.85 o 8 0 2 8046.80 7816.42 153.10 o 10 0 2 3871.80 4109.47 84.63 o 12 0 2 8042.24 8210.47 136.78 o 14 0 2 4950.57 5141.85 98.33 o 16 0 2 4899.80 4874.33 97.95 o 18 0 2 3394.84 3377.96 80.24 o 20 0 2 1255.08 1193.14 54.39 o 22 0 2 2627.33 2600.82 140.26 o 24 0 2 58.74 63.82 29.07 o 26 0 2 198.24 212.13 41.76 o 28 0 2 532.71 483.95 77.78 o 30 0 2 698.45 551.75 89.08 o -31 1 2 1025.01 1068.83 118.48 o -29 1 2 265.71 339.11 33.59 o -27 1 2 1405.55 1379.25 53.62 o -25 1 2 1874.25 1864.71 57.37 o -23 1 2 2680.52 2570.30 65.01 o -21 1 2 913.97 963.34 38.33 o -19 1 2 3485.61 3231.32 54.58 o -17 1 2 7929.46 7823.52 84.73 o -15 1 2 36.21 13.51 7.21 o -13 1 2 5546.94 5459.38 64.15 o -11 1 2 4764.96 4792.37 55.05 o -9 1 2 3579.68 3638.57 42.72 o -7 1 2 6682.69 6620.97 67.12 o -5 1 2 35251.43 36327.75 348.43 o -3 1 2 51250.39 52014.26 538.46 o -1 1 2 3533.73 3782.90 54.01 o 1 1 2 49.18 42.82 5.27 o 3 1 2 418.41 357.08 12.10 o 5 1 2 24892.09 24839.08 244.00 o 7 1 2 160.05 72.52 7.09 o 9 1 2 48213.13 49259.06 477.32 o 11 1 2 24327.30 24678.30 250.21 o 13 1 2 167.78 220.56 13.47 o 15 1 2 6808.75 6629.90 101.67 o 17 1 2 196.36 163.95 18.66 o 19 1 2 1172.42 1129.64 37.67 o 21 1 2 2992.76 3133.54 65.32 o 23 1 2 1621.72 1735.44 56.00 o 25 1 2 558.20 615.35 38.68 o 27 1 2 334.44 438.32 100.49 o 29 1 2 658.80 696.68 115.01 o -32 2 2 170.22 195.41 37.96 o -30 2 2 841.68 968.16 60.00 o -28 2 2 1233.75 1367.19 110.41 o -26 2 2 1636.88 1700.26 53.43 o -24 2 2 2111.14 1981.48 47.53 o -22 2 2 850.37 857.38 42.79 o -20 2 2 786.94 757.65 28.00 o -18 2 2 819.01 835.96 27.49 o -16 2 2 2238.52 2281.90 51.59 o -14 2 2 1929.33 1856.10 39.02 o -12 2 2 6855.17 6980.14 92.97 o -10 2 2 17706.09 17465.15 197.33 o -8 2 2 22183.01 22269.16 206.07 o -6 2 2 25539.80 26636.30 263.23 o -4 2 2 14545.15 15302.35 156.25 o -2 2 2 14068.19 13845.06 130.19 o 0 2 2 100.16 50.71 5.37 o 2 2 2 4933.29 4783.60 56.61 o 4 2 2 664.57 607.47 14.98 o 6 2 2 88.98 133.55 8.49 o 8 2 2 1025.28 933.00 22.79 o 10 2 2 3249.40 2985.63 43.72 o 12 2 2 17268.64 16740.18 177.82 o 14 2 2 5721.86 5473.66 83.19 o 16 2 2 20797.77 19786.57 236.33 o 18 2 2 6556.14 6227.73 97.47 o 20 2 2 35.31 53.41 19.43 o 22 2 2 1466.12 1474.96 52.62 o 24 2 2 29.97 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