#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012641.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_2012641_Fobs loop_ _publ_author_name 'Tong, Ming-Liang' 'Li, Wei' 'Chen, Xiao-Ming' 'Zheng, Shao-Liang' 'Ng, Seik Weng' _publ_section_title ; Tetra-\m-acetato-\k^2^O:O'-bis[(4-phenylpyridine-\kN)copper(II)] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m232 _journal_page_last m234 _journal_volume 58 _journal_year 2002 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.5980 _cell_length_b 20.5980 _cell_length_c 14.0700 _exptl_crystal_F_000 2768.00 _reflns_d_resolution_high 0.7572 _[local]_cod_data_source_file jz1496Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CU1 in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 495.16 _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, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 2 0 195449.41 176465.95 509.81 o -2 4 0 795.06 794.70 83.97 o 0 4 0 163461.00 153588.91 4473.33 o 2 4 0 71750.14 68239.46 426.84 o 4 4 0 50169.30 49266.56 386.86 o -4 6 0 1325.12 1549.42 114.96 o -2 6 0 18364.49 17609.41 246.91 o 0 6 0 6902.53 6440.86 470.82 o 2 6 0 17219.40 18926.92 257.90 o 4 6 0 23233.35 22263.67 325.88 o 6 6 0 42053.66 39232.31 430.84 o -6 8 0 3304.92 3713.61 173.93 o -4 8 0 47543.64 44658.29 457.83 o -2 8 0 62087.35 53902.82 472.82 o 0 8 0 27104.18 31064.17 624.77 o 2 8 0 103245.40 100178.50 653.76 o 4 8 0 65066.45 60627.31 591.78 o 6 8 0 1229.94 1015.62 143.95 o 8 8 0 26072.62 22408.61 395.85 o -8 10 0 1238.06 1321.51 142.95 o -6 10 0 25635.12 24825.71 373.86 o -4 10 0 6217.71 5653.88 213.92 o -2 10 0 5694.48 5802.83 192.93 o 0 10 0 52568.43 52873.13 367.74 o 2 10 0 1242.40 1366.49 148.94 o 4 10 0 9696.53 9525.43 270.90 o 6 10 0 25211.64 24267.92 438.84 o 8 10 0 2723.16 2531.05 184.93 o 10 10 0 12055.22 11556.67 312.88 o -10 12 0 529.20 443.83 156.94 o -8 12 0 18158.83 17835.32 381.86 o -6 12 0 3990.22 3646.64 205.92 o -4 12 0 174.90 71.97 121.95 o -2 12 0 12083.11 11884.55 280.89 o 0 12 0 18910.27 18850.90 247.61 o 2 12 0 31730.20 36081.50 504.81 o 4 12 0 10244.58 10799.96 312.88 o 6 12 0 14709.33 13786.84 385.86 o 8 12 0 138.12 227.91 167.94 o 10 12 0 66963.45 60874.21 768.71 o 12 12 0 6807.48 6612.53 296.89 o -12 14 0 5537.36 4898.17 309.88 o -10 14 0 9.80 31.99 160.94 o -8 14 0 42162.47 37221.07 567.79 o -6 14 0 10.06 129.95 148.94 o -4 14 0 15620.54 14799.46 349.87 o -2 14 0 27678.95 26408.12 431.84 o 0 14 0 6772.08 7228.31 188.13 o 2 14 0 84658.91 82983.95 823.69 o 4 14 0 3516.28 3315.76 253.90 o 6 14 0 1671.38 1546.42 239.91 o 8 14 0 8642.82 8964.64 362.86 o 10 14 0 9167.88 8408.85 356.87 o 12 14 0 12249.23 11574.67 409.85 o 14 14 0 8770.06 8322.88 365.86 o -14 16 0 366.48 184.93 267.90 o -12 16 0 3559.20 3165.82 332.88 o -10 16 0 3939.61 4332.38 333.88 o -8 16 0 15429.90 15102.35 472.82 o -6 16 0 13827.74 13909.79 466.83 o -4 16 0 24.21 128.95 190.93 o -2 16 0 7027.56 6608.53 287.89 o 0 16 0 22542.98 21934.53 319.52 o 2 16 0 6460.68 6461.58 305.89 o 4 16 0 13397.80 12777.22 408.85 o 6 16 0 10436.69 11334.76 361.86 o 8 16 0 126.09 323.88 189.93 o 10 16 0 21980.24 21731.87 537.80 o 12 16 0 5715.20 5404.98 351.87 o 14 16 0 4783.86 4407.35 334.87 o 16 16 0 12751.08 12070.48 550.79 o -16 18 0 283.94 761.71 216.92 o -14 18 0 11846.71 11688.63 511.81 o -12 18 0 1711.07 1091.59 310.88 o -10 18 0 999.13 1165.56 272.90 o -8 18 0 22559.03 21957.78 599.78 o -6 18 0 999.37 802.70 279.90 o -4 18 0 26812.47 26527.07 622.77 o -2 18 0 5478.50 5607.90 340.87 o 0 18 0 886.36 900.26 148.82 o 2 18 0 17711.64 20070.49 510.81 o 4 18 0 3611.40 3757.59 299.89 o 6 18 0 3078.58 2423.09 270.90 o 8 18 0 4444.82 4196.43 328.88 o 10 18 0 1656.53 1712.36 258.90 o 12 18 0 1216.97 1160.57 262.90 o 14 18 0 570.43 372.86 241.91 o 16 18 0 274.74 220.92 269.90 o 18 18 0 2087.44 1537.42 348.87 o -18 20 0 389.63 136.95 352.87 o -16 20 0 2563.17 2783.96 289.89 o -14 20 0 176.30 -50.98 281.89 o -12 20 0 3439.17 3810.57 368.86 o -10 20 0 849.83 836.69 289.89 o -8 20 0 42.31 -196.93 246.91 o -6 20 0 6030.86 6272.65 375.86 o -4 20 0 163.94 306.89 229.91 o -2 20 0 700.16 628.76 195.93 o 0 20 0 406.25 631.06 170.44 o 2 20 0 10609.32 10981.89 418.84 o 4 20 0 2030.84 1583.41 273.90 o 6 20 0 521.37 765.71 224.92 o 8 20 0 2936.41 3030.87 299.89 o 10 20 0 634.80 680.75 262.90 o 12 20 0 3330.57 3382.73 317.88 o 14 20 0 388.42 536.80 242.91 o 16 20 0 244.45 294.89 257.90 o 18 20 0 2721.58 2863.93 423.84 o -16 22 0 381.60 492.82 355.87 o -14 22 0 650.96 -184.93 392.85 o -12 22 0 3937.25 3965.52 377.86 o -10 22 0 318.49 280.89 275.90 o -8 22 0 881.25 832.69 277.90 o -6 22 0 3732.31 4080.47 338.87 o -4 22 0 378.31 576.78 249.91 o -2 22 0 327.52 598.78 241.91 o 0 22 0 6210.79 6602.60 281.66 o 2 22 0 1214.14 1000.63 296.89 o 4 22 0 6520.29 6425.59 357.87 o 6 22 0 3227.44 3317.76 320.88 o 8 22 0 948.80 942.65 257.90 o 10 22 0 5448.71 5164.07 387.85 o 12 22 0 144.97 594.78 238.91 o 14 22 0 836.26 824.69 278.90 o 16 22 0 2609.62 2749.97 418.84 o -12 24 0 273.02 845.68 273.90 o -10 24 0 4199.71 3707.61 440.83 o -8 24 0 3204.36 3416.72 379.86 o -6 24 0 91.86 216.92 285.89 o -4 24 0 1529.80 1596.40 287.89 o -2 24 0 925.44 860.68 239.91 o 0 24 0 586.61 1088.42 545.30 o 2 24 0 6610.55 7686.12 422.84 o 4 24 0 687.88 659.75 315.88 o 6 24 0 3057.03 3063.85 356.87 o 8 24 0 3609.18 4261.41 417.84 o 10 24 0 593.50 1168.56 285.89 o 12 24 0 5083.04 4124.46 486.82 o -8 26 0 634.82 -38.99 415.84 o -6 26 0 5948.81 6487.57 476.82 o -4 26 0 471.45 845.68 293.89 o -2 26 0 1634.25 1560.42 317.88 o 0 26 0 1735.49 2008.94 219.41 o 2 26 0 2.31 -280.89 296.89 o 4 26 0 1921.64 1894.29 355.87 o 6 26 0 10.53 -277.90 310.88 o 8 26 0 107.51 322.88 346.87 o -1 2 1 38661.93 37742.21 472.32 o 1 2 1 96576.52 97528.40 2487.57 o -2 3 1 7376.46 8002.08 100.71 o 0 3 1 39746.72 42206.61 741.47 o 2 3 1 3733.59 3835.16 75.62 o -3 4 1 7021.36 7663.85 545.30 o -1 4 1 599.07 716.06 56.11 o 1 4 1 105143.13 107038.26 413.84 o 3 4 1 11768.79 11321.66 134.64 o -4 5 1 13699.81 13348.61 161.87 o -2 5 1 101.79 204.42 50.19 o 0 5 1 1510.38 1801.34 50.50 o 2 5 1 3459.12 3423.24 345.37 o 4 5 1 5224.73 4838.09 108.14 o -5 6 1 651.70 550.59 74.57 o -3 6 1 131.19 93.63 61.48 o -1 6 1 3293.54 2866.27 87.19 o 1 6 1 1887.41 1869.15 81.62 o 3 6 1 1192.29 1239.08 188.43 o 5 6 1 4422.28 4627.45 116.96 o -6 7 1 430.79 363.49 78.05 o -4 7 1 23857.88 23266.41 318.38 o -2 7 1 47109.24 45334.61 623.27 o 0 7 1 43745.15 44565.14 760.71 o 2 7 1 64503.30 60296.52 845.19 o 4 7 1 28047.77 25037.90 257.28 o 6 7 1 28928.93 29273.29 553.79 o -7 8 1 1915.37 1615.27 308.38 o -5 8 1 693.31 463.68 81.84 o -3 8 1 20933.45 21986.88 228.28 o -1 8 1 9061.88 8700.74 144.72 o 1 8 1 356.56 777.76 123.95 o 3 8 1 18138.49 17838.09 214.38 o 5 8 1 18213.78 19451.59 456.83 o 7 8 1 1087.67 666.18 187.43 o -8 9 1 3554.10 2800.56 130.34 o -6 9 1 14366.85 13547.50 266.90 o -4 9 1 11400.42 9907.87 174.48 o -2 9 1 47147.34 46299.19 832.19 o 0 9 1 114870.76 119979.62 2819.16 o 2 9 1 99184.28 105078.43 1294.02 o 4 9 1 23858.61 22816.72 258.23 o 6 9 1 5964.24 5087.10 160.78 o 8 9 1 2424.32 2113.14 131.45 o -9 10 1 2457.85 2158.95 155.44 o -7 10 1 24615.85 24367.86 397.35 o -5 10 1 1152.64 1413.41 97.19 o -3 10 1 9295.74 10703.10 267.40 o -1 10 1 11047.47 10742.22 176.76 o 1 10 1 2206.00 1909.50 115.91 o 3 10 1 13440.88 13484.46 213.47 o 5 10 1 399.74 382.49 94.12 o 7 10 1 365.11 638.43 394.35 o 9 10 1 22515.42 22768.28 316.99 o -10 11 1 3578.97 3343.29 310.38 o -8 11 1 5947.52 6233.10 192.93 o -6 11 1 5050.53 4242.24 271.90 o -4 11 1 2053.25 1953.44 112.73 o -2 11 1 5676.28 5496.26 195.43 o 0 11 1 3338.72 3182.96 279.52 o 2 11 1 5555.11 6389.78 176.43 o 4 11 1 5187.57 5237.40 171.94 o 6 11 1 185.89 -0.68 241.41 o 8 11 1 3.87 -121.93 121.93 o 10 11 1 261.42 445.06 113.78 o -11 12 1 1150.67 775.40 146.30 o -9 12 1 13747.23 13964.65 256.22 o -7 12 1 3497.31 3136.02 138.83 o -5 12 1 13440.17 12171.61 268.40 o -3 12 1 1547.13 1785.10 102.09 o -1 12 1 12148.86 11628.64 199.30 o 1 12 1 50568.79 51144.00 469.82 o 3 12 1 18536.54 18513.45 436.84 o 5 12 1 1727.41 1512.21 131.98 o 7 12 1 8152.94 7075.74 323.38 o 9 12 1 7555.03 6878.57 271.90 o 11 12 1 11593.99 11646.57 406.35 o -12 13 1 0.26 119.42 331.88 o -10 13 1 25.51 29.27 145.45 o -8 13 1 904.02 859.59 131.08 o -6 13 1 1951.65 1981.99 135.71 o -4 13 1 2546.56 2518.07 180.43 o -2 13 1 9879.62 10315.93 198.26 o 0 13 1 11.71 0.15 71.02 o 2 13 1 1905.24 1894.66 130.19 o 4 13 1 725.26 609.67 126.47 o 6 13 1 7217.18 7187.66 209.11 o 8 13 1 11076.69 10949.87 271.33 o 10 13 1 842.86 1033.04 284.39 o 12 13 1 24.89 -123.11 123.11 o -13 14 1 31.14 210.64 137.48 o -11 14 1 1.26 -64.17 126.79 o -9 14 1 1743.79 1528.01 155.80 o -7 14 1 26623.21 25948.87 1029.61 o -5 14 1 4750.28 4794.41 170.19 o -3 14 1 337.02 411.37 129.45 o -1 14 1 17654.08 18170.19 251.99 o 1 14 1 16478.16 18104.70 291.05 o 3 14 1 20445.01 21343.13 311.29 o 5 14 1 488.46 370.81 133.78 o 7 14 1 4439.18 4906.34 222.92 o 9 14 1 16379.99 16770.82 325.11 o 11 14 1 5535.86 5531.10 204.61 o 13 14 1 480.92 623.29 131.65 o -14 15 1 2798.58 2866.06 339.87 o -12 15 1 3613.97 3562.57 200.91 o -10 15 1 10359.48 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