#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/00/2230006.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_2230006_Fobs loop_ _publ_author_name 'Jiang, Hong-Shi' 'Li, Hui' 'Wang, Jian' 'Ma, Hui-Xuan' 'Zhang, Zhe' _publ_section_title ; catena-Poly[[dinitratocopper(II)]-\m-4,4''-bis(1H-benzimidazol-1-yl)-1,1':4',1''-terphenyl] ; _journal_coeditor_code HB5843 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m603 _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 103.940 _cell_angle_gamma 90.000 _cell_length_a 14.9605 _cell_length_b 15.2374 _cell_length_c 12.1388 _exptl_crystal_F_000 1332.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file hb5843Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 385.51 _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 11948.33 9743.74 164.34 o 4 0 0 30370.15 25620.46 365.93 o 6 0 0 4315.10 3516.91 58.66 o 8 0 0 11599.73 11637.79 239.87 o 10 0 0 1246.52 1178.67 53.97 o 12 0 0 861.14 745.87 58.59 o 14 0 0 1561.76 1813.80 94.74 o 16 0 0 7347.01 7372.43 212.12 o 1 1 0 10700.30 8729.79 80.56 o 3 1 0 2040.72 1449.82 17.55 o 5 1 0 17.62 157.69 17.51 o 7 1 0 1468.78 1444.43 24.23 o 9 1 0 6439.47 6917.55 93.53 o 11 1 0 6979.67 7646.96 133.37 o 13 1 0 2510.13 2599.45 75.46 o 15 1 0 5033.00 5251.22 110.67 o 17 1 0 57.05 33.76 23.74 o 0 2 0 42345.86 38885.19 348.62 o 2 2 0 790.43 1164.98 12.48 o 4 2 0 15681.13 16647.83 152.44 o 6 2 0 253.88 283.72 12.92 o 8 2 0 436.21 459.15 24.20 o 10 2 0 2903.25 3056.84 54.25 o 12 2 0 1539.17 1649.48 36.60 o 14 2 0 120.72 84.14 22.53 o 16 2 0 1449.94 1514.53 93.53 o 1 3 0 25760.61 26871.55 205.33 o 3 3 0 2045.57 2059.78 17.84 o 5 3 0 145.33 225.44 16.34 o 7 3 0 449.49 410.17 16.71 o 9 3 0 833.91 791.25 26.03 o 11 3 0 1061.53 1099.23 47.13 o 13 3 0 1.18 36.36 15.64 o 15 3 0 707.28 456.86 123.71 o 17 3 0 2025.92 1862.39 73.97 o 2 4 0 1745.84 1524.20 15.95 o 4 4 0 3397.24 3587.55 25.94 o 6 4 0 229.70 314.02 26.24 o 8 4 0 510.54 582.12 23.22 o 10 4 0 429.61 514.02 37.65 o 12 4 0 380.61 413.30 47.01 o 14 4 0 232.88 214.38 29.67 o 16 4 0 154.91 210.03 44.72 o 1 5 0 30.97 114.31 14.39 o 3 5 0 4692.25 4015.56 52.19 o 5 5 0 2299.39 1697.26 27.60 o 7 5 0 5441.76 5403.26 80.40 o 9 5 0 5534.95 5416.63 95.45 o 11 5 0 1502.40 1532.76 38.27 o 13 5 0 436.74 402.14 46.96 o 15 5 0 3748.54 3960.40 161.83 o 0 6 0 2619.15 2396.67 31.72 o 2 6 0 2254.52 2066.25 25.92 o 4 6 0 15653.66 15352.56 259.49 o 6 6 0 22751.13 21291.48 265.56 o 8 6 0 9166.23 8486.54 123.95 o 10 6 0 7400.63 7625.60 161.74 o 12 6 0 449.52 461.48 57.30 o 14 6 0 813.56 902.71 56.01 o 16 6 0 384.03 348.19 70.88 o 1 7 0 1031.85 1056.95 19.70 o 3 7 0 811.23 722.05 18.16 o 5 7 0 15546.48 16448.03 420.91 o 7 7 0 7966.62 8042.49 111.85 o 9 7 0 3401.01 3292.25 65.96 o 11 7 0 549.60 541.39 39.06 o 13 7 0 2660.44 2672.99 71.53 o 15 7 0 1373.86 1332.65 77.96 o 0 8 0 699.02 625.34 22.98 o 2 8 0 416.06 271.94 18.93 o 4 8 0 1962.77 2014.99 38.77 o 6 8 0 1433.00 1419.75 31.40 o 8 8 0 1308.10 1417.50 44.87 o 10 8 0 124.10 147.89 28.04 o 12 8 0 349.48 382.06 53.03 o 14 8 0 1284.81 1356.61 84.98 o 1 9 0 270.51 462.00 17.10 o 3 9 0 1805.50 1799.08 35.05 o 5 9 0 1040.46 1174.02 31.68 o 7 9 0 12.71 35.31 12.50 o 9 9 0 820.82 699.21 34.50 o 11 9 0 0.22 19.74 19.56 o 13 9 0 34.98 10.81 14.75 o 15 9 0 1.79 43.19 28.58 o 0 10 0 1673.93 1850.58 49.72 o 2 10 0 1026.91 945.27 35.57 o 4 10 0 600.87 576.06 41.86 o 6 10 0 1938.94 2011.21 47.15 o 8 10 0 789.03 844.90 52.71 o 10 10 0 1414.24 1570.51 45.10 o 12 10 0 3973.94 3793.07 116.52 o 14 10 0 514.56 385.86 64.43 o 1 11 0 18898.82 19489.82 236.75 o 3 11 0 5038.70 4793.62 103.33 o 5 11 0 1439.20 1178.60 28.51 o 7 11 0 5182.53 5681.45 115.10 o 9 11 0 1442.51 1422.44 43.74 o 11 11 0 836.72 1121.38 54.59 o 13 11 0 765.64 657.74 105.18 o 0 12 0 1950.38 2120.62 94.26 o 2 12 0 5194.07 5450.50 100.86 o 4 12 0 942.21 878.73 32.10 o 6 12 0 241.78 238.80 38.88 o 8 12 0 1999.01 2018.21 58.89 o 10 12 0 1795.94 1777.56 68.78 o 12 12 0 3264.71 2969.58 107.19 o 1 13 0 7008.31 7664.76 119.66 o 3 13 0 24.17 50.83 17.26 o 5 13 0 222.20 311.42 45.97 o 7 13 0 613.62 707.68 64.91 o 9 13 0 1443.36 1380.17 63.10 o 11 13 0 410.74 238.35 46.44 o 0 14 0 5586.91 5974.16 150.92 o 2 14 0 3264.20 3288.76 66.77 o 4 14 0 574.34 508.71 78.19 o 6 14 0 182.10 186.69 40.62 o 8 14 0 742.52 812.41 73.19 o 10 14 0 790.87 784.93 105.88 o 1 15 0 6404.91 6296.38 100.53 o 3 15 0 27.05 61.50 21.53 o 5 15 0 478.28 562.02 75.65 o 7 15 0 826.46 727.16 71.08 o 9 15 0 0.64 -12.19 35.51 o 0 16 0 1809.98 2015.61 104.86 o 2 16 0 40.96 42.37 20.21 o 4 16 0 296.13 309.54 52.37 o 6 16 0 1547.24 1710.03 67.10 o 8 16 0 138.13 150.18 37.77 o 1 17 0 1583.27 1612.16 76.23 o 3 17 0 2281.27 2261.41 73.95 o 5 17 0 4361.41 4818.82 153.64 o 0 18 0 1384.39 1524.29 222.97 o 2 18 0 2637.56 2630.56 83.38 o -17 1 1 565.12 523.49 90.74 o -15 1 1 316.57 337.16 63.67 o -13 1 1 900.71 939.13 45.68 o -11 1 1 229.06 181.34 36.14 o -9 1 1 248.01 307.23 24.24 o -7 1 1 824.92 982.23 18.27 o -5 1 1 3974.38 4558.22 38.12 o -3 1 1 20359.79 20460.22 97.57 o -1 1 1 3240.10 3056.96 36.27 o 1 1 1 3375.49 2968.56 33.10 o 3 1 1 57466.18 56614.00 542.66 o 5 1 1 8.35 88.17 12.68 o 7 1 1 1212.65 876.81 22.22 o 9 1 1 1307.19 1058.70 40.16 o 11 1 1 2822.03 2736.79 70.57 o 13 1 1 2659.11 2980.41 75.03 o 15 1 1 3414.90 3540.43 92.08 o -16 2 1 3834.07 4078.23 153.73 o -14 2 1 320.71 336.85 47.33 o -12 2 1 4981.05 5303.00 91.59 o -10 2 1 139.44 66.03 11.74 o -8 2 1 404.89 293.06 20.30 o -6 2 1 16756.58 16322.37 239.93 o -4 2 1 18210.01 16920.18 94.02 o -2 2 1 39967.05 35487.39 233.47 o 0 2 1 3590.93 2802.02 50.80 o 2 2 1 77357.27 73721.30 961.03 o 4 2 1 5252.23 5020.51 30.70 o 6 2 1 3560.85 3202.45 40.93 o 8 2 1 46.92 21.40 9.52 o 10 2 1 1515.52 1544.42 42.34 o 12 2 1 1942.61 1990.77 42.25 o 14 2 1 6819.68 7250.75 118.64 o 16 2 1 30.93 85.79 26.57 o -17 3 1 608.73 625.58 115.41 o -15 3 1 106.12 119.04 28.24 o -13 3 1 10192.68 11201.42 166.04 o -11 3 1 548.77 508.21 26.74 o -9 3 1 7934.28 7893.71 100.96 o -7 3 1 16313.52 14839.46 321.25 o -5 3 1 24394.22 21011.40 160.29 o -3 3 1 6386.18 4786.76 52.34 o -1 3 1 11852.41 9680.94 140.61 o 1 3 1 13804.45 16873.83 191.54 o 3 3 1 32787.91 33386.74 462.64 o 5 3 1 258.88 481.85 20.95 o 7 3 1 4227.64 4576.37 59.02 o 9 3 1 753.45 733.01 61.77 o 11 3 1 2195.83 2254.82 44.39 o 13 3 1 4877.21 5409.33 105.43 o 15 3 1 12.57 36.13 16.01 o -16 4 1 2552.63 2487.34 85.08 o -14 4 1 120.84 118.30 21.84 o -12 4 1 8859.57 9520.93 131.39 o -10 4 1 125.79 50.40 14.16 o -8 4 1 10442.53 10801.30 126.47 o -6 4 1 5800.75 4892.26 55.18 o -2 4 1 1139.50 745.69 11.38 o 0 4 1 1383.65 1511.57 23.11 o 2 4 1 1291.27 2132.31 19.61 o 4 4 1 13848.40 13681.93 162.98 o 6 4 1 1639.92 1097.56 20.30 o 8 4 1 7519.47 7657.21 118.27 o 10 4 1 1451.97 1407.70 42.93 o 12 4 1 2739.45 2754.93 66.38 o 14 4 1 617.70 571.04 74.16 o 16 4 1 8.54 57.15 21.24 o -15 5 1 1129.62 885.82 72.21 o -13 5 1 176.07 172.82 33.33 o -11 5 1 1520.30 1494.96 37.74 o -9 5 1 304.39 330.24 20.84 o -7 5 1 1367.86 1300.72 22.33 o -5 5 1 2431.19 3054.30 38.25 o -3 5 1 3430.16 4153.28 40.37 o -1 5 1 55.41 60.37 9.15 o 1 5 1 7192.40 7369.92 77.39 o 3 5 1 14108.68 14062.55 206.21 o 5 5 1 2251.62 1627.06 28.55 o 7 5 1 20345.72 21227.54 399.09 o 9 5 1 4667.78 4725.38 85.68 o 11 5 1 1603.52 1562.45 43.25 o 13 5 1 77.67 69.92 23.32 o 15 5 1 192.46 146.36 34.08 o -16 6 1 1821.39 1818.19 95.35 o -14 6 1 573.00 527.45 86.48 o -12 6 1 2263.09 2331.53 64.34 o -10 6 1 675.21 666.86 50.64 o -8 6 1 782.30 823.21 28.01 o -6 6 1 255.06 252.05 35.35 o -4 6 1 19945.22 21877.77 361.09 o -2 6 1 2830.89 4056.66 42.01 o 0 6 1 1008.62 1240.94 19.03 o 2 6 1 1795.03 2212.47 27.91 o 4 6 1 143.02 286.76 37.93 o 6 6 1 2420.37 3213.00 55.39 o 8 6 1 66.81 113.88 25.15 o 10 6 1 559.12 590.05 74.45 o 12 6 1 2838.59 2679.66 73.83 o 14 6 1 612.37 470.32 67.40 o -15 7 1 1719.31 1536.58 101.15 o -13 7 1 550.54 446.59 69.31 o -11 7 1 849.02 877.75 40.78 o -9 7 1 499.93 480.44 35.08 o -7 7 1 5167.02 5006.14 75.22 o -3 7 1 799.43 510.09 12.22 o -1 7 1 108.11 174.90 15.33 o 1 7 1 2262.64 2832.50 38.96 o 3 7 1 717.40 703.44 23.39 o 5 7 1 4211.50 4116.49 65.95 o 7 7 1 12.70 23.90 17.47 o 9 7 1 487.37 441.36 57.01 o 11 7 1 2279.31 2291.28 49.73 o 13 7 1 584.03 612.62 53.55 o 15 7 1 1241.68 1121.85 65.67 o -14 8 1 73.81 78.91 21.75 o -12 8 1 3046.58 3285.55 67.68 o -10 8 1 6131.99 6098.38 97.91 o -8 8 1 3973.10 4392.94 71.64 o -6 8 1 1387.06 1146.98 22.88 o -4 8 1 26273.10 28304.02 372.85 o -2 8 1 1493.76 1325.70 22.74 o 0 8 1 356.24 337.16 16.08 o 2 8 1 11409.73 12298.05 147.74 o 4 8 1 6122.65 5748.94 79.32 o 6 8 1 10823.25 11882.80 167.99 o 8 8 1 4501.67 4901.17 95.79 o 10 8 1 1886.43 1844.19 72.95 o 12 8 1 2863.56 2896.33 78.50 o 14 8 1 16.76 43.50 18.20 o -15 9 1 2009.67 1828.09 96.44 o -13 9 1 2848.66 3042.51 129.61 o -11 9 1 8702.21 9377.12 149.41 o -9 9 1 3258.62 3612.11 59.54 o -7 9 1 93.55 71.42 13.39 o -5 9 1 581.21 418.93 21.36 o -3 9 1 6989.00 6936.50 106.89 o -1 9 1 5712.70 5221.46 70.62 o 1 9 1 12348.33 11135.77 305.06 o 3 9 1 10126.02 10233.53 139.46 o 5 9 1 11812.54 12137.73 173.34 o 7 9 1 227.87 147.52 21.22 o 9 9 1 2470.50 2636.03 61.03 o 11 9 1 1208.96 1225.01 74.01 o 13 9 1 725.86 910.66 53.59 o -14 10 1 3752.03 3630.24 146.16 o -12 10 1 269.93 384.14 67.31 o -10 10 1 6278.23 6219.85 109.86 o -8 10 1 45.53 68.74 13.33 o -6 10 1 277.05 273.87 13.48 o -4 10 1 3476.98 3867.98 63.28 o -2 10 1 4852.03 4605.95 74.99 o 0 10 1 2760.88 2527.15 49.44 o 2 10 1 2231.64 1931.83 39.94 o 4 10 1 6757.00 6839.42 108.83 o 6 10 1 3058.82 3055.02 65.09 o 8 10 1 1088.80 1141.65 39.68 o 10 10 1 2263.18 2314.70 74.42 o 12 10 1 3118.45 3348.06 120.45 o 14 10 1 106.15 139.14 39.31 o -13 11 1 142.75 88.78 30.89 o -11 11 1 728.25 773.96 61.49 o -9 11 1 5.27 -10.34 28.60 o -7 11 1 14.00 6.83 13.64 o -5 11 1 511.38 446.90 31.74 o -3 11 1 2373.07 2505.89 72.57 o -1 11 1 1234.54 1240.11 29.27 o 1 11 1 2662.02 2516.15 61.13 o 3 11 1 219.16 273.55 39.98 o 5 11 1 4290.29 4579.15 84.62 o 7 11 1 117.19 125.95 34.05 o 9 11 1 2.90 48.47 18.75 o 11 11 1 1126.81 1011.20 57.60 o 13 11 1 183.15 127.56 39.65 o -12 12 1 63.00 60.25 22.91 o -10 12 1 84.33 59.56 27.93 o -8 12 1 158.55 126.43 34.40 o -6 12 1 105.82 113.65 25.71 o -4 12 1 1010.32 998.40 32.81 o -2 12 1 109.39 127.55 21.05 o 0 12 1 2362.57 2307.31 42.68 o 2 12 1 4576.50 4979.75 110.72 o 4 12 1 404.51 366.25 46.34 o 6 12 1 628.20 610.38 40.70 o 8 12 1 1094.32 1049.15 40.26 o 10 12 1 8.73 43.56 24.96 o 12 12 1 345.66 274.87 38.82 o -11 13 1 141.07 208.46 34.69 o -9 13 1 465.13 433.54 67.09 o -7 13 1 624.85 610.57 85.53 o -5 13 1 54.98 76.24 23.73 o -3 13 1 29.20 28.06 22.20 o -1 13 1 1515.60 1470.00 39.37 o 1 13 1 1076.06 1019.91 36.87 o 3 13 1 583.60 566.36 43.65 o 5 13 1 91.53 67.31 22.93 o 7 13 1 1259.15 1181.61 59.44 o 9 13 1 535.12 485.14 82.59 o 11 13 1 78.85 78.97 30.65 o -10 14 1 911.95 972.90 88.97 o -8 14 1 1664.23 1769.37 63.49 o -6 14 1 2400.31 2317.89 94.41 o -4 14 1 679.71 753.92 53.53 o -2 14 1 1892.36 1964.57 55.01 o 0 14 1 1352.74 1337.23 39.02 o 2 14 1 439.97 549.08 36.20 o 4 14 1 29.94 48.99 17.02 o 6 14 1 640.48 501.41 82.12 o 8 14 1 788.15 715.82 104.06 o 10 14 1 877.45 905.62 131.22 o -9 15 1 520.59 599.90 88.91 o -7 15 1 1968.81 2069.18 91.16 o -5 15 1 3233.10 3302.30 85.60 o -3 15 1 3742.29 4015.77 104.47 o -1 15 1 218.74 209.50 41.59 o 1 15 1 5488.19 5441.05 92.11 o 3 15 1 21.18 61.95 23.92 o 5 15 1 1818.49 1841.07 100.43 o 7 15 1 812.31 867.42 68.51 o 9 15 1 1913.40 2121.63 100.95 o -8 16 1 293.06 239.67 60.46 o -6 16 1 1393.42 1513.66 120.06 o -4 16 1 6075.12 6301.58 198.57 o -2 16 1 31.77 52.81 23.90 o 0 16 1 2313.83 2213.04 74.69 o 2 16 1 494.55 501.99 102.71 o 4 16 1 3351.69 3353.45 121.81 o 6 16 1 70.81 103.22 42.50 o -5 17 1 939.42 807.70 70.50 o -3 17 1 3.69 -0.52 29.65 o -1 17 1 8.45 41.33 36.71 o 1 17 1 2298.64 2217.41 112.54 o 3 17 1 12.82 11.37 34.26 o 5 17 1 1524.20 1444.62 59.14 o -2 18 1 258.17 292.60 58.73 o 0 18 1 15.30 41.94 35.24 o -16 0 2 661.89 546.73 162.55 o -14 0 2 5249.66 5303.34 162.13 o -12 0 2 330.39 284.23 24.06 o -10 0 2 2371.81 2304.81 51.22 o -8 0 2 28.78 38.71 9.27 o -6 0 2 1592.78 2125.88 34.32 o -4 0 2 1448.03 1456.51 24.22 o -2 0 2 1715.89 2008.40 19.81 o 0 0 2 24658.13 24620.12 316.28 o 2 0 2 78050.61 75517.93 1198.76 o 4 0 2 10077.52 8995.43 150.30 o 6 0 2 1772.37 1475.85 36.93 o 8 0 2 4664.14 4628.73 122.32 o 10 0 2 4749.80 5155.70 129.08 o 12 0 2 2354.62 2624.70 86.00 o 14 0 2 48.24 45.57 28.61 o 16 0 2 3074.65 2899.99 587.20 o -17 1 2 652.62 529.96 100.25 o -15 1 2 1237.43 1380.27 64.10 o -13 1 2 3086.39 3207.98 63.90 o -11 1 2 3269.79 3154.79 47.38 o -9 1 2 29822.90 32063.77 373.63 o -7 1 2 4674.70 4449.21 50.83 o -5 1 2 3877.52 3199.27 37.35 o -3 1 2 20.72 141.77 7.78 o -1 1 2 12190.46 11935.09 89.50 o 1 1 2 25956.76 22781.95 257.86 o 3 1 2 53479.96 65619.41 524.91 o 5 1 2 1482.75 1126.62 20.78 o 7 1 2 2333.85 2056.97 39.07 o 9 1 2 4825.02 5178.25 91.02 o 11 1 2 3793.21 3907.10 91.25 o 13 1 2 1276.73 1390.75 118.25 o 15 1 2 4301.13 4487.97 134.71 o -16 2 2 627.31 374.61 73.75 o -14 2 2 2672.40 2490.61 63.71 o -12 2 2 2597.33 2606.22 52.61 o -10 2 2 2344.77 2054.49 40.63 o -8 2 2 1610.29 1128.10 18.18 o -6 2 2 18148.26 16626.05 178.47 o -4 2 2 9464.75 7355.19 82.37 o 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