#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231641.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_2231641_Fobs loop_ _publ_author_name 'Li, Wen-Bo' _publ_section_title ; catena-Poly[[aquabis(N^6^-benzyladenine-\kN^3^)copper(II)]-\m-benzene-1,4-dicarboxylato-\k^2^O^1^:O^4^] ; _journal_coeditor_code NK2102 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1249 _journal_page_last m1250 _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 115.868 _cell_angle_gamma 90.000 _cell_length_a 28.1710 _cell_length_b 5.5540 _cell_length_c 22.1020 _exptl_crystal_F_000 1436.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file nk2102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zhu11061613_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 412.94 _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 2 0 0 18013.75 19782.97 691.59 o 4 0 0 56682.61 59436.26 836.26 o 6 0 0 170518.09 169347.33 8255.89 o 8 0 0 73022.16 74292.97 1430.43 o 10 0 0 54957.20 54414.43 1013.15 o 12 0 0 86439.33 89390.95 1256.28 o 14 0 0 15523.77 14791.31 376.58 o 16 0 0 5372.22 4852.65 151.09 o 18 0 0 9196.99 9549.04 177.08 o 20 0 0 5838.98 5723.09 139.33 o 22 0 0 2568.97 2869.35 144.37 o 24 0 0 2441.53 2459.60 138.53 o 26 0 0 2746.11 2425.27 147.02 o 28 0 0 824.92 860.56 99.25 o 30 0 0 1237.85 1566.84 134.64 o 1 1 0 60549.35 62244.71 1107.72 o 3 1 0 21681.34 21606.18 257.41 o 5 1 0 14709.30 15278.07 162.85 o 7 1 0 26798.86 27373.76 350.23 o 9 1 0 7551.08 7218.12 86.63 o 11 1 0 19960.12 20217.47 217.52 o 13 1 0 16819.70 16850.32 187.90 o 15 1 0 794.27 604.80 22.01 o 17 1 0 8999.99 8799.81 142.18 o 19 1 0 2756.95 2510.84 66.45 o 21 1 0 2138.61 2261.62 66.66 o 23 1 0 12.07 10.98 19.33 o 25 1 0 3623.74 3424.70 152.86 o 27 1 0 2126.99 2094.71 97.36 o 29 1 0 899.29 965.69 76.09 o 0 2 0 4972.32 4942.72 124.38 o 2 2 0 2998.36 3234.89 54.06 o 4 2 0 7994.92 8150.64 110.03 o 6 2 0 1010.99 917.86 20.63 o 8 2 0 2030.06 2062.74 68.14 o 10 2 0 5829.68 5722.02 76.57 o 12 2 0 2359.45 2317.77 56.34 o 14 2 0 5017.08 5008.35 94.94 o 16 2 0 9315.58 9562.14 154.45 o 18 2 0 242.44 237.62 36.86 o 20 2 0 547.87 570.88 81.47 o 22 2 0 2990.03 2916.31 80.70 o 24 2 0 995.44 929.42 50.55 o 26 2 0 1194.15 1122.66 56.79 o 28 2 0 1029.94 895.04 81.32 o 1 3 0 3.99 0.00 12.61 o 3 3 0 2833.88 3143.73 60.34 o 5 3 0 10.28 2.06 9.25 o 7 3 0 633.10 773.71 29.48 o 9 3 0 89.22 92.59 13.75 o 11 3 0 3802.66 3806.04 91.98 o 13 3 0 227.84 256.73 25.50 o 15 3 0 2132.85 2121.74 62.49 o 17 3 0 84.29 78.78 21.63 o 19 3 0 741.19 735.55 42.53 o 21 3 0 622.14 612.43 41.46 o 23 3 0 2049.46 1967.96 101.09 o 25 3 0 73.14 46.28 26.76 o 0 4 0 1227.15 1332.59 70.24 o 2 4 0 904.48 999.35 37.15 o 4 4 0 1258.75 1421.30 43.60 o 6 4 0 646.63 630.46 31.73 o 8 4 0 1834.45 1825.37 68.79 o 10 4 0 82.64 70.47 25.52 o 12 4 0 1480.23 1419.89 65.99 o 14 4 0 54.03 58.84 26.47 o 16 4 0 82.08 64.05 27.90 o 18 4 0 1013.29 1013.17 51.18 o 20 4 0 554.92 593.93 94.08 o 22 4 0 8.46 0.00 28.29 o 1 5 0 2126.03 2133.75 72.46 o 3 5 0 1084.34 1107.17 55.73 o 5 5 0 4551.76 4540.28 96.93 o 7 5 0 1336.20 1369.35 66.60 o 9 5 0 1625.19 1760.41 75.82 o 11 5 0 2424.41 2342.39 90.07 o 13 5 0 1059.76 1115.42 67.23 o 15 5 0 1121.17 1262.71 82.27 o 17 5 0 1332.46 1365.35 111.29 o 19 5 0 1224.29 1390.59 81.18 o 2 6 0 785.67 777.05 76.25 o 4 6 0 2466.18 2510.02 127.39 o 6 6 0 581.51 705.24 65.73 o 8 6 0 1506.02 1389.96 73.06 o 10 6 0 569.21 608.31 56.34 o 12 6 0 324.69 393.32 57.85 o -29 1 1 406.36 440.24 57.23 o -27 1 1 124.59 100.98 38.53 o -25 1 1 280.66 260.56 31.56 o -23 1 1 321.00 301.13 30.49 o -21 1 1 313.89 294.98 28.58 o -19 1 1 9.66 0.00 15.21 o -17 1 1 1069.06 1085.53 41.66 o -15 1 1 980.51 990.56 27.09 o -13 1 1 979.76 1063.06 30.18 o -11 1 1 1171.44 1233.25 27.80 o -9 1 1 9051.16 9469.00 131.96 o -7 1 1 1380.23 1511.20 34.99 o -5 1 1 4883.48 5380.03 77.46 o -3 1 1 476.86 428.95 12.46 o -1 1 1 1620.20 1638.36 33.48 o 1 1 1 24559.43 24802.96 285.56 o 3 1 1 20136.41 20347.03 186.36 o 5 1 1 16480.08 17077.25 159.72 o 7 1 1 3448.24 3316.34 46.24 o 9 1 1 12831.88 13644.69 151.20 o 11 1 1 3617.52 3631.17 54.80 o 13 1 1 2575.40 2236.51 49.62 o 15 1 1 3224.67 3110.57 54.05 o 17 1 1 349.29 371.43 27.96 o 19 1 1 759.04 767.77 90.30 o 21 1 1 1654.99 1641.10 99.22 o 23 1 1 419.48 408.85 35.42 o 25 1 1 4.07 38.67 54.76 o 27 1 1 157.06 127.68 41.69 o 29 1 1 46.74 77.68 38.86 o -28 2 1 1227.74 1269.36 61.31 o -26 2 1 123.44 215.36 56.43 o -24 2 1 47.32 73.95 24.91 o -22 2 1 214.18 253.52 33.07 o -20 2 1 2587.07 2437.34 96.53 o -18 2 1 78.99 57.74 19.47 o -16 2 1 3131.63 3074.44 73.00 o -14 2 1 668.60 609.00 31.38 o -12 2 1 2119.95 2034.45 65.72 o -10 2 1 1963.62 1707.12 42.77 o -8 2 1 3301.84 3204.36 55.30 o -6 2 1 5145.14 4877.23 66.98 o -4 2 1 17904.07 18726.06 228.09 o -2 2 1 1024.65 1139.91 28.22 o 0 2 1 3700.57 3916.71 74.25 o 2 2 1 35414.90 35896.01 419.07 o 4 2 1 7172.01 6876.55 83.35 o 6 2 1 12664.42 12629.09 125.68 o 8 2 1 7833.87 7601.37 81.60 o 10 2 1 4542.51 4400.95 63.92 o 12 2 1 5178.33 4890.47 90.52 o 14 2 1 8364.14 7821.03 177.33 o 16 2 1 2200.96 2117.36 71.74 o 18 2 1 4254.97 4027.32 90.16 o 20 2 1 43.71 33.27 19.27 o 22 2 1 813.98 836.42 46.24 o 24 2 1 1106.85 1063.78 53.07 o 26 2 1 634.66 542.84 44.26 o 28 2 1 60.67 76.76 37.86 o -27 3 1 654.09 780.74 52.42 o -25 3 1 849.80 996.27 54.64 o -23 3 1 1518.63 1598.51 64.34 o -21 3 1 479.75 492.82 51.69 o -19 3 1 1015.62 969.38 59.50 o -17 3 1 1399.19 1364.74 53.10 o -15 3 1 7301.85 7083.06 219.83 o -13 3 1 4053.59 3848.37 83.03 o -11 3 1 8692.28 8530.13 138.00 o -9 3 1 3075.07 2639.27 75.96 o -7 3 1 9270.41 8985.07 127.37 o -5 3 1 5889.30 5594.36 92.45 o -3 3 1 14879.10 15449.03 215.59 o -1 3 1 12455.32 12407.15 213.28 o 1 3 1 15156.21 15242.70 238.33 o 3 3 1 4143.49 4038.97 71.57 o 5 3 1 3784.76 3667.47 57.45 o 7 3 1 11038.54 10592.00 126.96 o 9 3 1 1060.48 900.22 32.56 o 11 3 1 3244.02 3168.43 84.55 o 13 3 1 10174.48 9878.12 158.48 o 15 3 1 501.10 478.67 36.93 o 17 3 1 440.62 440.63 34.06 o 19 3 1 1495.43 1409.61 72.53 o 21 3 1 137.34 159.53 33.64 o 23 3 1 2004.97 2035.03 72.25 o 25 3 1 144.61 235.36 48.69 o -24 4 1 1318.22 1257.90 62.38 o -22 4 1 10.37 20.51 23.18 o -20 4 1 378.36 396.85 81.03 o -18 4 1 385.23 362.11 34.74 o -16 4 1 340.77 359.50 41.33 o -14 4 1 3765.37 3649.10 109.90 o -12 4 1 2743.98 2810.32 91.44 o -10 4 1 305.99 280.85 34.24 o -8 4 1 267.22 299.58 23.76 o -6 4 1 3106.02 2839.73 83.59 o -4 4 1 701.91 706.18 32.03 o -2 4 1 2185.85 2088.00 52.97 o 0 4 1 1970.93 1916.80 60.98 o 2 4 1 2015.52 2098.01 53.91 o 4 4 1 75.18 64.83 12.75 o 6 4 1 823.30 740.82 34.90 o 8 4 1 27.65 77.73 23.72 o 10 4 1 1442.76 1500.24 66.40 o 12 4 1 2078.06 1849.89 76.66 o 14 4 1 257.31 242.42 38.25 o 16 4 1 94.08 48.43 21.73 o 18 4 1 249.34 285.55 49.98 o 20 4 1 241.69 290.67 75.02 o 22 4 1 482.28 580.50 57.83 o -19 5 1 424.51 433.74 52.80 o -17 5 1 707.11 603.90 94.74 o -15 5 1 1184.36 1064.09 66.11 o -13 5 1 379.65 343.28 113.59 o -11 5 1 349.76 354.60 42.34 o -9 5 1 2965.27 2884.33 96.80 o -7 5 1 581.94 562.41 44.91 o -5 5 1 932.84 957.21 63.43 o -3 5 1 2921.89 2833.39 89.46 o -1 5 1 398.00 358.64 28.43 o 1 5 1 3422.10 3543.29 111.06 o 3 5 1 1102.88 1032.65 77.93 o 5 5 1 1816.03 1704.54 72.66 o 7 5 1 397.82 369.93 42.82 o 9 5 1 889.37 908.90 58.46 o 11 5 1 747.20 557.25 50.14 o 13 5 1 1827.34 1812.89 84.00 o 15 5 1 943.32 933.43 65.09 o 17 5 1 273.40 380.36 49.84 o 19 5 1 349.17 451.28 55.24 o -12 6 1 77.03 162.41 39.95 o -10 6 1 177.18 225.22 60.51 o -8 6 1 3.09 9.73 39.81 o -6 6 1 230.23 115.00 47.06 o -4 6 1 227.65 170.55 51.31 o -2 6 1 523.12 529.18 69.18 o 0 6 1 109.96 163.67 33.89 o 2 6 1 737.92 751.04 79.97 o 4 6 1 1.81 37.70 38.48 o 6 6 1 5.68 0.00 24.02 o 8 6 1 954.32 874.91 63.18 o 10 6 1 285.54 338.36 48.70 o -30 0 2 9.73 0.00 47.06 o -28 0 2 2790.81 2747.80 157.64 o -26 0 2 3566.47 3986.45 182.76 o -24 0 2 557.03 650.02 77.14 o -22 0 2 639.09 698.32 74.13 o -20 0 2 3499.24 3327.88 86.71 o -18 0 2 6714.92 6344.53 128.20 o -16 0 2 91.07 215.32 21.73 o -14 0 2 26854.84 26858.84 403.35 o -12 0 2 15649.91 15461.78 422.05 o -10 0 2 932.89 670.98 27.18 o -8 0 2 54.90 41.28 10.58 o -6 0 2 1568.91 1715.13 29.38 o -4 0 2 12977.69 13245.08 157.90 o -2 0 2 69229.46 65422.93 1993.69 o 0 0 2 21051.95 21901.40 431.16 o 2 0 2 186.17 165.35 25.83 o 4 0 2 9598.36 10017.25 154.03 o 6 0 2 51534.53 50989.19 718.78 o 8 0 2 10441.22 9567.63 157.15 o 10 0 2 53107.79 53439.13 762.50 o 12 0 2 3800.35 3619.79 315.19 o 14 0 2 9020.06 8266.68 240.97 o 16 0 2 7936.84 7551.18 147.73 o 18 0 2 5839.36 5683.94 124.40 o 20 0 2 11302.54 10918.09 205.35 o 22 0 2 320.19 347.48 62.45 o 24 0 2 3491.22 3208.51 162.24 o 26 0 2 3437.57 3617.21 180.64 o 28 0 2 1016.57 1144.52 112.88 o -29 1 2 1001.56 966.56 79.26 o -27 1 2 1310.78 1409.97 97.04 o -25 1 2 286.04 245.29 47.39 o -23 1 2 421.56 533.79 35.73 o -21 1 2 767.08 864.18 52.77 o -19 1 2 201.56 226.62 24.24 o -17 1 2 46.15 57.52 11.27 o -15 1 2 617.95 541.22 19.92 o -13 1 2 1054.03 940.48 32.53 o -11 1 2 1345.48 1168.66 27.46 o -9 1 2 1489.62 1767.38 30.85 o -7 1 2 2757.92 2522.15 37.67 o -5 1 2 4243.20 4551.69 55.20 o -3 1 2 390.50 413.05 16.34 o -1 1 2 39684.02 40099.91 582.43 o 1 1 2 52.49 60.48 7.41 o 3 1 2 16420.22 16671.63 155.46 o 5 1 2 7465.53 8058.42 82.11 o 7 1 2 12460.89 12053.41 134.16 o 9 1 2 11826.64 11880.08 135.61 o 11 1 2 6909.46 7105.52 91.57 o 13 1 2 4372.42 4002.76 73.72 o 15 1 2 6706.61 6800.11 94.64 o 17 1 2 3377.37 3474.49 100.90 o 19 1 2 1915.80 1922.17 59.61 o 21 1 2 360.82 445.08 34.55 o 23 1 2 4161.94 4124.46 99.00 o 25 1 2 3115.49 2998.43 113.09 o 27 1 2 581.13 529.98 59.24 o -28 2 2 25.72 67.51 27.35 o -26 2 2 223.39 259.51 34.14 o -24 2 2 45.82 33.36 22.10 o -22 2 2 476.06 536.60 37.33 o -20 2 2 2264.84 2200.11 66.63 o -18 2 2 1306.04 1441.17 50.78 o -16 2 2 1659.86 1680.57 70.84 o -14 2 2 13.72 4.03 13.33 o -12 2 2 317.78 257.95 21.13 o -10 2 2 10139.72 10365.67 123.03 o -8 2 2 875.57 1325.82 27.30 o -6 2 2 9929.20 10530.95 136.77 o -4 2 2 14435.67 14753.33 183.40 o -2 2 2 5871.21 5809.33 82.86 o 0 2 2 20468.12 21522.78 258.48 o 2 2 2 10464.30 10477.41 119.99 o 4 2 2 14354.81 14571.20 159.84 o 6 2 2 2392.49 2126.04 32.12 o 8 2 2 3689.84 3610.94 58.50 o 10 2 2 7325.58 7211.15 80.30 o 12 2 2 8637.54 8628.54 136.37 o 14 2 2 4047.93 3934.78 83.06 o 16 2 2 551.27 472.36 34.03 o 18 2 2 106.92 107.80 37.10 o 20 2 2 1506.67 1452.23 56.34 o 22 2 2 363.99 381.68 35.76 o 24 2 2 1112.05 1043.00 54.13 o 26 2 2 134.31 139.75 30.71 o -27 3 2 47.13 57.49 25.36 o -25 3 2 486.78 457.34 40.99 o -23 3 2 210.35 219.72 42.50 o -21 3 2 2370.24 2311.40 72.17 o -19 3 2 310.38 356.46 32.60 o -17 3 2 1267.55 1135.39 48.39 o -15 3 2 388.09 361.85 29.39 o -13 3 2 1564.60 1633.25 51.62 o -11 3 2 133.73 164.33 20.08 o -9 3 2 609.40 664.09 38.08 o -7 3 2 687.02 824.71 27.65 o -5 3 2 2843.60 2975.69 57.72 o -3 3 2 1286.88 1450.98 37.89 o -1 3 2 840.17 934.09 37.31 o 1 3 2 173.49 191.28 13.86 o 3 3 2 4337.59 4732.51 70.18 o 5 3 2 2582.15 2628.92 47.00 o 7 3 2 3.24 1.72 7.96 o 9 3 2 1171.25 1320.23 34.55 o 11 3 2 365.93 407.51 35.42 o 13 3 2 187.58 170.46 23.46 o 15 3 2 13.38 29.06 17.46 o 17 3 2 2867.49 2930.35 78.24 o 19 3 2 46.32 45.78 21.47 o 21 3 2 715.95 543.21 61.77 o 23 3 2 636.10 597.14 48.20 o 25 3 2 14.65 4.24 29.07 o -24 4 2 99.65 76.57 28.14 o -22 4 2 41.21 17.16 23.53 o -20 4 2 360.12 446.10 39.27 o -18 4 2 0.84 0.00 27.38 o -16 4 2 59.06 78.94 58.74 o -14 4 2 30.11 7.53 21.83 o -12 4 2 62.98 69.25 26.35 o -10 4 2 698.65 756.42 47.31 o -8 4 2 78.87 75.92 71.57 o -6 4 2 646.42 612.59 39.45 o -4 4 2 1.31 0.00 11.82 o -2 4 2 1828.74 1850.01 49.48 o 0 4 2 256.31 218.05 28.83 o 2 4 2 3.80 2.85 10.21 o 4 4 2 418.74 393.20 25.38 o 6 4 2 747.39 736.06 35.86 o 8 4 2 4773.52 4567.40 120.12 o 10 4 2 1.90 0.00 20.62 o 12 4 2 554.87 614.51 49.69 o 14 4 2 0.97 4.19 22.17 o 16 4 2 752.98 659.09 55.07 o 18 4 2 2041.47 1812.94 85.73 o 20 4 2 158.06 160.49 39.94 o 22 4 2 8.38 0.00 30.90 o -19 5 2 424.10 478.42 95.01 o -17 5 2 396.43 431.06 51.16 o -15 5 2 600.07 568.74 51.60 o -13 5 2 698.88 726.41 55.16 o -11 5 2 449.41 465.79 45.25 o -9 5 2 4098.66 4016.74 114.77 o -7 5 2 936.17 1014.77 56.61 o -5 5 2 4104.89 4153.32 111.62 o -3 5 2 1619.49 1642.08 68.82 o -1 5 2 1516.61 1522.10 39.75 o 1 5 2 4519.68 4585.00 98.15 o 3 5 2 3316.67 3358.84 94.73 o 5 5 2 932.55 1005.39 88.99 o 7 5 2 3344.96 3333.31 107.17 o 9 5 2 1446.52 1437.03 70.74 o 11 5 2 1087.90 1026.81 64.51 o 13 5 2 222.50 281.47 43.18 o 15 5 2 1413.16 1362.71 154.01 o 17 5 2 197.31 161.95 41.52 o -12 6 2 202.56 301.83 65.46 o -10 6 2 1435.98 1252.80 100.32 o -8 6 2 495.37 410.99 66.17 o -6 6 2 1019.73 1117.80 66.12 o -4 6 2 1223.67 1280.32 58.73 o -2 6 2 406.15 397.26 45.53 o 0 6 2 461.69 471.23 48.13 o 2 6 2 3035.06 3016.91 155.69 o 4 6 2 955.54 929.93 61.19 o 6 6 2 778.42 754.19 58.15 o 8 6 2 452.01 422.59 50.42 o 10 6 2 384.88 365.79 90.76 o -31 1 3 157.01 83.59 70.59 o -29 1 3 30.91 6.52 48.30 o -27 1 3 1197.98 1299.42 104.83 o -25 1 3 306.02 309.13 31.34 o -23 1 3 691.21 686.66 39.22 o -21 1 3 601.11 546.73 33.74 o -19 1 3 335.20 262.31 34.92 o -17 1 3 4159.68 4222.19 78.73 o -15 1 3 5896.03 5824.91 79.66 o -13 1 3 5924.87 5905.32 107.92 o -11 1 3 5037.45 5014.65 75.51 o -9 1 3 576.56 600.46 18.33 o -7 1 3 1672.91 1345.53 24.62 o -5 1 3 52501.86 53316.46 592.21 o -3 1 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