#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229975.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_2229975_Fobs loop_ _publ_author_name 'Xiao, Dan-Ni' 'Pan, Hong-Yan' 'Yao, Min' 'Xie, Gang' _publ_section_title ; catena-Poly[[dichloridocopper(II)]-\m-4,4'-bis(benzimidazol-1-yl)biphenyl] ; _journal_coeditor_code FJ2406 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m521 _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 91.936 _cell_angle_gamma 90.000 _cell_length_a 12.5990 _cell_length_b 15.2800 _cell_length_c 11.2334 _exptl_crystal_F_000 1060.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file fj2406Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _R60426b' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.58 _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 2182.49 2265.34 14.19 o 4 0 0 16939.20 15580.38 154.38 o 6 0 0 19712.15 18476.02 141.15 o 8 0 0 21376.26 20737.57 424.47 o 10 0 0 3625.62 3299.48 66.37 o 12 0 0 7571.88 7551.56 201.60 o 14 0 0 240.12 288.77 54.29 o 3 1 0 4835.86 4600.94 46.25 o 5 1 0 6963.93 6414.44 57.58 o 7 1 0 14499.74 14767.41 142.54 o 9 1 0 13276.08 13212.66 77.34 o 11 1 0 2427.84 2214.66 79.00 o 13 1 0 5534.71 5553.63 205.70 o 2 2 0 36.17 36.11 8.10 o 4 2 0 8832.22 9058.72 58.27 o 6 2 0 286.11 286.71 12.05 o 8 2 0 15.87 35.70 12.76 o 10 2 0 383.69 390.22 26.86 o 12 2 0 59.10 77.27 26.13 o 14 2 0 379.83 349.44 81.88 o 1 3 0 24595.17 24712.43 273.11 o 3 3 0 24867.48 24401.94 155.10 o 5 3 0 9010.72 9630.86 71.02 o 7 3 0 6749.49 6681.13 75.04 o 9 3 0 69.67 40.43 13.47 o 11 3 0 1037.70 934.99 56.29 o 13 3 0 14.63 23.59 26.22 o 0 4 0 532.34 523.43 19.94 o 2 4 0 10998.09 11149.29 196.95 o 4 4 0 1060.32 974.67 20.88 o 6 4 0 3676.83 3554.09 66.28 o 8 4 0 2612.71 2787.51 74.62 o 10 4 0 4447.84 4367.90 60.09 o 12 4 0 406.23 375.18 59.78 o 14 4 0 2746.86 2632.97 144.28 o 1 5 0 393.74 442.62 25.11 o 3 5 0 2700.64 2812.33 36.14 o 5 5 0 3435.54 3650.89 40.08 o 7 5 0 27.95 42.03 13.66 o 9 5 0 1730.72 1694.95 41.90 o 11 5 0 1019.77 1013.96 40.53 o 13 5 0 197.67 213.12 57.47 o 0 6 0 709.22 652.78 20.27 o 2 6 0 160.41 136.68 19.25 o 4 6 0 29.53 95.34 18.01 o 6 6 0 289.96 345.78 31.80 o 8 6 0 1802.08 1784.93 67.03 o 10 6 0 19.30 24.84 15.27 o 12 6 0 1546.24 1562.77 65.69 o 14 6 0 1437.81 1407.97 79.25 o 1 7 0 1983.91 1869.31 35.34 o 3 7 0 2913.92 2692.69 40.17 o 5 7 0 15048.30 16422.36 169.14 o 7 7 0 3364.66 3256.04 43.07 o 9 7 0 191.33 223.47 34.92 o 11 7 0 856.40 886.26 46.77 o 13 7 0 1918.69 1851.71 111.30 o 0 8 0 7635.00 7376.87 75.74 o 2 8 0 3083.85 2684.14 36.20 o 4 8 0 4618.03 4454.98 83.56 o 6 8 0 7849.51 8075.11 119.93 o 8 8 0 650.89 641.20 30.69 o 10 8 0 54.13 39.07 20.48 o 12 8 0 613.71 661.84 113.88 o 1 9 0 493.55 599.46 21.28 o 3 9 0 326.99 411.16 32.89 o 5 9 0 496.64 561.72 21.47 o 7 9 0 597.11 687.76 23.82 o 9 9 0 1635.49 1531.19 38.97 o 11 9 0 159.25 135.50 35.27 o 13 9 0 37.38 23.08 17.89 o 0 10 0 16453.77 17263.30 329.96 o 2 10 0 5092.64 4838.03 79.53 o 4 10 0 5053.50 5151.16 92.11 o 6 10 0 5106.89 5331.66 93.05 o 8 10 0 4258.22 4430.56 65.29 o 10 10 0 5777.05 6229.05 120.68 o 12 10 0 4397.48 4260.71 169.24 o 1 11 0 16136.37 16383.59 106.28 o 3 11 0 14454.11 14495.88 109.97 o 5 11 0 7679.20 7831.05 79.11 o 7 11 0 7719.19 7852.29 90.90 o 9 11 0 5510.01 5980.47 101.08 o 11 11 0 1489.65 1589.28 74.30 o 0 12 0 1985.43 1953.09 50.28 o 2 12 0 4778.37 4674.36 67.29 o 4 12 0 3840.74 3921.22 55.83 o 6 12 0 1890.18 2006.91 41.46 o 8 12 0 1739.36 1739.19 58.61 o 10 12 0 3238.25 3241.95 62.31 o 1 13 0 13.40 51.17 15.20 o 3 13 0 179.98 213.88 29.36 o 5 13 0 578.42 533.07 45.45 o 7 13 0 15.68 42.95 17.86 o 9 13 0 138.83 103.35 19.94 o 0 14 0 8527.66 8664.57 170.86 o 2 14 0 700.34 678.86 31.03 o 4 14 0 3420.92 3384.76 60.88 o 6 14 0 2014.18 1911.61 46.19 o 8 14 0 378.52 320.22 57.46 o 1 15 0 41.83 33.00 15.16 o 3 15 0 4043.54 4018.79 81.07 o 5 15 0 1153.24 1125.52 45.68 o 7 15 0 196.87 210.78 45.08 o 0 16 0 1554.57 1591.45 125.01 o 2 16 0 820.21 764.63 32.87 o 4 16 0 2106.49 1990.60 70.76 o 6 16 0 8.70 28.31 14.36 o 1 17 0 33.74 41.92 19.28 o 3 17 0 9.76 18.50 21.32 o 5 17 0 917.23 957.84 43.17 o 0 18 0 596.69 629.13 97.16 o 2 18 0 294.29 163.55 68.95 o -13 1 1 3423.12 3618.80 111.20 o -11 1 1 3555.24 3356.07 145.46 o -9 1 1 6717.79 6632.87 133.96 o -7 1 1 4855.26 4457.63 59.32 o -5 1 1 28626.14 28340.78 206.41 o -3 1 1 17347.07 17346.35 159.57 o 3 1 1 34851.69 33963.11 402.11 o 5 1 1 5789.05 5398.21 58.37 o 7 1 1 639.57 592.86 25.88 o 9 1 1 2686.50 2755.17 53.32 o 11 1 1 35.57 65.00 26.69 o 13 1 1 176.43 217.07 71.60 o -14 2 1 1144.47 1186.74 121.05 o -12 2 1 3698.14 3670.40 95.07 o -10 2 1 19346.40 19801.65 366.85 o -8 2 1 5036.59 4552.98 65.11 o -6 2 1 19068.77 18198.60 161.85 o -4 2 1 26981.97 26374.94 192.70 o -2 2 1 28042.66 28096.06 509.12 o 0 2 1 1019.27 1016.70 17.70 o 2 2 1 72673.36 75420.02 2265.66 o 4 2 1 1318.13 1033.46 16.97 o 6 2 1 9440.45 8937.67 113.95 o 8 2 1 1960.79 1804.08 35.08 o 10 2 1 1563.28 1631.21 35.10 o 12 2 1 5846.34 5843.17 121.28 o 14 2 1 211.32 209.07 71.89 o -13 3 1 2444.04 2557.43 184.13 o -11 3 1 1911.55 1967.72 67.71 o -9 3 1 46.28 32.11 8.86 o -7 3 1 4892.91 4738.78 71.39 o -5 3 1 8676.15 9206.54 190.26 o -3 3 1 2399.71 2396.01 38.94 o -1 3 1 7294.12 7113.34 120.42 o 1 3 1 328.43 443.91 6.38 o 3 3 1 46172.14 45931.78 334.75 o 5 3 1 3944.60 3567.83 44.87 o 7 3 1 5133.99 5003.39 59.49 o 9 3 1 945.18 894.93 24.67 o 11 3 1 5696.43 5581.88 112.45 o 13 3 1 17.87 63.65 38.54 o -14 4 1 1326.69 1100.73 111.30 o -12 4 1 711.78 740.14 43.51 o -10 4 1 2629.57 2733.19 71.86 o -8 4 1 1091.18 1153.41 37.25 o -6 4 1 348.81 366.27 36.73 o -4 4 1 119.13 150.84 24.78 o -2 4 1 54.42 96.64 17.68 o 0 4 1 3814.88 3945.17 33.19 o 2 4 1 618.99 746.61 12.08 o 4 4 1 1034.89 1003.57 15.48 o 6 4 1 3469.20 3502.79 32.61 o 8 4 1 1721.31 1685.06 49.23 o 10 4 1 1251.80 1277.99 28.56 o 12 4 1 7081.01 7010.44 250.84 o 14 4 1 228.40 194.13 40.84 o -13 5 1 33.32 89.82 36.84 o -11 5 1 77.57 91.50 43.23 o -9 5 1 289.03 267.29 38.13 o -7 5 1 489.37 460.00 23.12 o -5 5 1 583.26 755.88 36.24 o -3 5 1 3405.29 3955.86 73.63 o -1 5 1 0.83 4.58 6.93 o 1 5 1 1054.43 1024.80 14.21 o 3 5 1 2841.29 3190.68 26.64 o 5 5 1 2407.66 2736.96 32.86 o 7 5 1 675.19 676.65 22.70 o 9 5 1 372.92 365.70 22.92 o 11 5 1 953.26 906.32 56.30 o 13 5 1 81.93 156.09 71.12 o -14 6 1 253.22 172.09 48.21 o -12 6 1 1753.29 1566.21 81.85 o -10 6 1 3395.23 3406.34 94.53 o -8 6 1 65.07 66.85 21.10 o -6 6 1 100.89 113.02 20.24 o -4 6 1 1226.69 1398.75 73.18 o -2 6 1 3305.27 3562.42 40.48 o 0 6 1 1560.15 1553.36 21.14 o 2 6 1 1085.71 1319.97 17.32 o 4 6 1 4431.77 4802.47 37.28 o 6 6 1 373.47 507.19 22.80 o 8 6 1 31.32 40.92 12.94 o 10 6 1 159.16 171.56 24.20 o 12 6 1 367.80 367.87 88.12 o 14 6 1 221.70 224.24 83.11 o -13 7 1 45.56 17.53 31.11 o -11 7 1 459.25 356.54 70.15 o -9 7 1 980.06 882.56 37.87 o -7 7 1 1017.63 1031.26 27.53 o -5 7 1 127.45 133.05 23.96 o -3 7 1 11554.09 13653.36 254.09 o -1 7 1 587.14 726.05 20.12 o 1 7 1 486.89 648.79 19.87 o 3 7 1 1945.08 1967.33 29.03 o 5 7 1 11182.66 11911.30 115.22 o 7 7 1 2434.03 2414.59 42.47 o 9 7 1 260.35 237.97 25.15 o 11 7 1 2967.04 2991.39 90.98 o 13 7 1 1022.33 938.87 133.35 o -12 8 1 1471.73 1293.60 82.94 o -10 8 1 3290.80 3438.28 121.12 o -8 8 1 859.82 831.42 36.00 o -6 8 1 4212.97 4317.89 54.33 o -4 8 1 673.64 536.34 25.42 o -2 8 1 5029.36 4782.27 92.18 o 0 8 1 756.06 564.78 17.49 o 2 8 1 7438.59 7596.53 58.27 o 4 8 1 6212.18 6195.72 70.34 o 6 8 1 1641.80 1520.46 28.26 o 8 8 1 2414.24 2470.11 40.75 o 10 8 1 6219.95 6355.66 88.94 o 12 8 1 1110.38 1275.36 85.78 o -13 9 1 750.14 720.85 88.17 o -11 9 1 2540.37 2763.09 192.91 o -9 9 1 6649.09 6911.40 118.36 o -7 9 1 3541.98 3682.57 60.15 o -5 9 1 5817.13 5347.67 97.71 o -3 9 1 29769.02 31454.91 394.27 o -1 9 1 5869.97 5510.77 68.70 o 1 9 1 6315.97 5755.23 69.05 o 3 9 1 10147.25 10323.34 132.57 o 5 9 1 10200.68 10553.46 72.27 o 7 9 1 2553.36 2490.59 49.37 o 9 9 1 3037.44 3133.51 53.34 o 11 9 1 252.23 283.44 61.37 o -12 10 1 6627.06 6666.70 154.00 o -10 10 1 1784.06 1817.34 65.32 o -8 10 1 10892.98 10850.30 137.41 o -6 10 1 842.48 764.07 38.53 o -4 10 1 6459.50 6343.40 112.40 o -2 10 1 8055.19 7965.78 118.62 o 0 10 1 951.58 866.77 21.19 o 2 10 1 141.34 140.08 23.83 o 4 10 1 4230.78 4423.54 48.46 o 6 10 1 27.83 18.49 11.13 o 8 10 1 1008.37 1038.25 32.33 o 10 10 1 951.44 877.99 40.01 o 12 10 1 76.84 67.28 36.04 o -11 11 1 0.61 33.45 27.75 o -9 11 1 42.86 37.40 16.00 o -7 11 1 669.80 623.59 37.44 o -5 11 1 115.33 95.09 22.21 o -3 11 1 239.89 301.47 46.89 o -1 11 1 2.27 14.60 11.04 o 1 11 1 751.24 846.31 33.92 o 3 11 1 249.93 286.66 26.88 o 5 11 1 553.28 565.24 23.04 o 7 11 1 1210.01 1121.25 30.85 o 9 11 1 57.43 32.93 15.85 o 11 11 1 481.71 340.43 74.30 o -10 12 1 3293.88 3285.07 101.52 o -8 12 1 1477.18 1605.45 49.52 o -6 12 1 4102.60 3845.37 77.41 o -4 12 1 2732.59 2768.41 69.93 o -2 12 1 1364.56 1253.24 44.52 o 0 12 1 10823.86 11146.80 118.42 o 2 12 1 16106.38 16551.51 166.29 o 4 12 1 125.83 120.69 18.28 o 6 12 1 1194.93 1195.87 48.55 o 8 12 1 2482.60 2403.23 48.09 o 10 12 1 217.66 161.83 36.60 o -9 13 1 5280.66 5112.08 79.53 o -7 13 1 7518.00 7494.74 171.77 o -5 13 1 6422.17 6339.29 96.91 o -3 13 1 2037.36 1857.96 57.22 o -1 13 1 10928.72 11094.19 151.66 o 1 13 1 75.42 118.10 18.33 o 3 13 1 1642.56 1700.11 36.56 o 5 13 1 1167.97 1339.22 36.11 o 7 13 1 2868.16 2860.60 70.61 o 9 13 1 1274.46 1308.15 38.84 o -8 14 1 56.43 51.69 14.53 o -6 14 1 2040.25 1950.60 57.28 o -4 14 1 123.54 162.42 20.78 o -2 14 1 1892.87 1933.34 50.50 o 0 14 1 6614.90 6700.97 86.00 o 2 14 1 9201.72 9513.97 112.53 o 4 14 1 66.13 24.35 13.41 o 6 14 1 1854.38 1971.03 70.78 o 8 14 1 484.22 567.90 49.52 o -7 15 1 147.97 102.80 14.77 o -5 15 1 243.04 257.78 32.41 o -3 15 1 19.77 32.28 15.44 o -1 15 1 232.15 240.72 31.41 o 1 15 1 223.11 234.91 30.55 o 3 15 1 37.80 49.68 19.54 o 5 15 1 11.57 20.86 14.79 o 7 15 1 1002.19 861.70 79.55 o -6 16 1 939.13 941.57 54.21 o -4 16 1 4.87 21.73 12.89 o -2 16 1 201.67 143.74 33.28 o 0 16 1 540.62 579.37 83.19 o 2 16 1 558.07 541.51 39.97 o 4 16 1 582.24 487.31 76.17 o 6 16 1 281.93 262.53 43.18 o -5 17 1 73.41 104.85 28.04 o -3 17 1 33.13 29.46 15.32 o -1 17 1 288.40 212.76 47.03 o 1 17 1 18.03 26.66 17.87 o 3 17 1 35.01 45.10 19.31 o 5 17 1 293.30 269.54 40.26 o 0 18 1 375.73 358.69 49.57 o -12 0 2 4450.16 4359.91 138.47 o -10 0 2 5963.90 6006.55 155.04 o -8 0 2 11946.54 12016.51 344.50 o -6 0 2 32.43 98.00 25.62 o -4 0 2 4349.91 4097.39 69.28 o -2 0 2 218.64 308.71 11.48 o 0 0 2 33694.72 33395.09 288.10 o 2 0 2 44881.46 42634.18 368.41 o 4 0 2 3556.21 3424.00 33.20 o 6 0 2 199.31 266.30 31.27 o 8 0 2 2363.14 2661.55 107.39 o 10 0 2 276.31 297.62 40.23 o 12 0 2 406.81 446.59 67.73 o 14 0 2 483.30 431.76 179.37 o -13 1 2 538.44 427.96 136.42 o -11 1 2 4467.10 4096.95 246.85 o -9 1 2 3038.66 3072.57 96.56 o -7 1 2 24557.66 27637.87 852.83 o -5 1 2 2236.04 2078.31 12.14 o -3 1 2 6837.81 6500.35 76.67 o -1 1 2 7227.81 6842.00 55.86 o 1 1 2 19853.57 19495.63 160.42 o 3 1 2 30908.28 33476.88 260.27 o 5 1 2 993.36 894.54 23.63 o 7 1 2 1478.33 1470.64 26.63 o 9 1 2 3274.75 3298.04 41.85 o 11 1 2 662.68 683.84 21.31 o 13 1 2 581.65 608.96 67.46 o -14 2 2 2.48 41.97 33.61 o -12 2 2 54.98 38.33 32.67 o -10 2 2 758.63 764.42 53.71 o -8 2 2 107.89 101.41 49.58 o -6 2 2 57.67 42.89 4.66 o -4 2 2 914.17 782.58 16.79 o -2 2 2 693.59 631.47 13.31 o 0 2 2 25.31 23.05 4.87 o 4 2 2 15.70 50.67 9.56 o 6 2 2 5418.22 5375.09 47.13 o 8 2 2 4215.82 4239.72 68.28 o 10 2 2 2702.77 2680.55 42.98 o 12 2 2 90.59 72.92 37.76 o 14 2 2 2261.93 2120.72 82.41 o -13 3 2 5515.80 5513.49 180.86 o -11 3 2 21.36 -10.53 30.08 o -9 3 2 19.40 9.79 7.97 o -7 3 2 33.48 46.91 10.55 o -5 3 2 446.84 492.13 33.17 o -3 3 2 3390.75 3842.50 36.99 o -1 3 2 1683.90 1645.45 15.87 o 1 3 2 12629.13 13522.04 127.78 o 3 3 2 1.39 13.46 7.64 o 5 3 2 485.20 531.89 14.21 o 7 3 2 2.02 11.78 8.90 o 9 3 2 3556.69 3586.19 55.74 o 11 3 2 572.21 520.57 28.02 o 13 3 2 3641.51 3305.47 106.82 o -14 4 2 540.89 476.22 81.56 o -12 4 2 2158.23 2112.28 114.69 o -10 4 2 5630.05 6010.80 101.93 o -8 4 2 1954.75 2098.00 57.17 o -6 4 2 2679.27 2737.45 96.73 o -4 4 2 4668.39 4902.71 67.93 o -2 4 2 4917.09 4785.76 43.60 o 0 4 2 6796.83 6434.36 64.40 o 2 4 2 303.50 526.70 11.63 o 4 4 2 37.95 19.68 7.23 o 6 4 2 2963.66 2878.68 37.01 o 8 4 2 1507.29 1510.77 27.73 o 10 4 2 648.81 693.61 29.98 o 12 4 2 250.51 233.90 56.83 o 14 4 2 1822.20 1683.78 66.31 o -13 5 2 3211.09 3046.36 149.36 o -11 5 2 104.96 136.00 37.06 o -9 5 2 1039.62 1044.13 29.66 o -7 5 2 1494.30 1416.79 29.69 o -5 5 2 8972.62 8842.36 89.18 o -3 5 2 23070.05 23364.99 457.10 o -1 5 2 28126.93 26544.11 194.47 o 1 5 2 7621.25 6982.75 45.28 o 3 5 2 4765.71 4272.45 37.05 o 5 5 2 24113.05 24337.27 197.12 o 7 5 2 17633.53 18742.53 228.94 o 9 5 2 9950.86 9916.70 163.32 o 11 5 2 309.51 357.19 20.01 o 13 5 2 3826.86 3677.64 129.45 o -14 6 2 97.79 107.06 32.49 o -12 6 2 4545.76 4456.57 157.59 o -10 6 2 556.33 603.29 50.47 o -8 6 2 4771.00 4762.37 138.90 o -6 6 2 1405.53 1297.76 52.40 o -4 6 2 16708.73 17075.54 177.60 o -2 6 2 1284.18 881.03 28.65 o 0 6 2 14829.56 13780.07 148.14 o 2 6 2 11777.64 11305.33 60.99 o 4 6 2 9224.06 8541.80 81.01 o 6 6 2 13567.44 13772.87 156.85 o 8 6 2 8254.75 8158.47 87.76 o 10 6 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