#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217211.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_2217211_Fobs loop_ _publ_author_name 'Luo, Hui-Zhou' 'Ye, Heng-Yun' _publ_section_title ; catena-Poly[[dibromidozinc(II)]-\m-3-(1H-benzimidazol-2-yl)[2,6-^2^H~2~]pyridine N-oxide] ; _journal_coeditor_code NC2082 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m248 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.522 _cell_angle_gamma 90.000 _cell_length_a 7.4071 _cell_length_b 15.0172 _cell_length_c 12.1736 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file nc2082Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.09 _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+1/2, -z+1/2' '-x, -y, -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 4474.84 4676.16 119.56 o 4 0 0 3030.53 3182.17 120.40 o 6 0 0 1172.92 1032.88 81.50 o 8 0 0 4140.15 4301.83 316.95 o 1 1 0 39.86 90.68 4.35 o 2 1 0 1623.26 1598.52 44.73 o 3 1 0 312.66 302.97 15.62 o 4 1 0 6440.49 6493.49 117.52 o 5 1 0 0.23 -1.40 12.98 o 6 1 0 941.58 915.14 50.55 o 7 1 0 0.50 47.49 25.65 o 8 1 0 148.07 171.64 44.72 o 9 1 0 44.47 105.36 78.66 o 1 2 0 1528.26 1474.90 28.94 o 2 2 0 51571.66 55520.71 778.38 o 3 2 0 6155.68 6279.52 108.89 o 4 2 0 1542.61 1725.77 49.21 o 5 2 0 4836.97 4773.90 161.71 o 6 2 0 24.35 27.59 18.30 o 7 2 0 158.37 200.39 28.03 o 8 2 0 3122.79 3224.25 164.51 o 9 2 0 1.00 -11.81 31.53 o 1 3 0 268.26 285.76 5.21 o 2 3 0 14957.91 15492.94 231.17 o 3 3 0 93.12 100.43 7.39 o 4 3 0 880.37 925.15 27.47 o 5 3 0 700.94 697.18 23.90 o 6 3 0 1114.54 1116.66 73.93 o 7 3 0 176.43 221.55 34.16 o 8 3 0 93.95 76.86 30.79 o 9 3 0 10.85 1.97 26.21 o 0 4 0 30021.84 30573.01 902.29 o 1 4 0 4328.87 4696.27 55.62 o 2 4 0 195.22 192.77 12.85 o 3 4 0 11024.38 10931.20 219.64 o 4 4 0 697.21 804.41 48.12 o 5 4 0 8335.42 8349.32 218.05 o 6 4 0 911.60 934.76 36.45 o 7 4 0 509.31 598.64 49.24 o 8 4 0 1209.41 1267.15 86.25 o 9 4 0 5.97 7.26 33.23 o 1 5 0 96.61 122.88 11.80 o 2 5 0 25388.22 25925.71 466.75 o 3 5 0 923.98 860.42 21.04 o 4 5 0 505.31 502.55 38.04 o 5 5 0 71.19 83.62 19.01 o 6 5 0 1765.49 1741.28 60.00 o 7 5 0 290.16 291.96 36.64 o 8 5 0 21.79 54.36 31.16 o 9 5 0 102.89 58.20 43.05 o 0 6 0 4101.53 4115.53 76.37 o 1 6 0 212.30 213.65 9.85 o 2 6 0 8416.84 8437.26 136.97 o 3 6 0 14074.38 14456.57 283.65 o 4 6 0 318.23 338.58 14.24 o 5 6 0 6466.14 6079.72 279.11 o 6 6 0 3066.24 3000.14 140.43 o 7 6 0 15.91 19.60 23.25 o 8 6 0 86.82 150.17 36.09 o 9 6 0 23.26 16.69 28.73 o 1 7 0 1436.26 1315.56 48.76 o 2 7 0 12881.22 12928.21 244.46 o 3 7 0 4066.67 3859.93 72.74 o 4 7 0 728.10 725.94 22.33 o 5 7 0 856.22 839.63 37.88 o 6 7 0 2489.86 2352.68 192.64 o 7 7 0 239.91 259.75 35.25 o 8 7 0 1.11 -26.92 29.31 o 0 8 0 251.10 297.73 42.26 o 1 8 0 204.69 203.71 16.81 o 2 8 0 4687.95 4217.88 69.79 o 3 8 0 3720.38 3797.40 77.87 o 4 8 0 49.09 78.85 12.80 o 5 8 0 3283.08 3261.21 104.99 o 6 8 0 2159.44 2155.06 82.58 o 7 8 0 73.07 114.24 30.81 o 8 8 0 112.47 36.16 28.07 o 1 9 0 6604.05 6616.51 156.24 o 2 9 0 3378.93 3295.72 85.84 o 3 9 0 6951.13 6309.85 195.01 o 4 9 0 435.94 412.20 25.87 o 5 9 0 1950.26 1864.44 68.72 o 6 9 0 861.51 818.04 53.10 o 7 9 0 698.21 654.09 51.90 o 8 9 0 81.39 62.47 41.33 o 0 10 0 235.27 319.74 44.18 o 1 10 0 1840.17 1703.50 49.87 o 2 10 0 2944.60 2782.96 77.01 o 3 10 0 280.62 236.98 20.40 o 4 10 0 52.34 89.07 31.75 o 5 10 0 528.55 535.22 47.31 o 6 10 0 1034.27 1030.90 69.85 o 7 10 0 86.15 101.96 42.93 o 8 10 0 18.51 -14.74 69.37 o 1 11 0 7912.06 8248.34 232.67 o 2 11 0 189.67 214.38 27.15 o 3 11 0 4175.50 3934.18 157.98 o 4 11 0 2707.17 2467.02 88.72 o 5 11 0 823.83 851.23 61.01 o 6 11 0 49.76 63.06 26.98 o 7 11 0 1232.37 1281.72 146.45 o 0 12 0 388.32 411.83 57.73 o 1 12 0 2144.07 2241.69 111.79 o 2 12 0 189.39 194.75 21.35 o 3 12 0 1.54 -21.21 21.21 o 4 12 0 66.49 94.15 18.96 o 5 12 0 161.30 250.34 37.83 o 6 12 0 266.43 256.43 42.23 o 7 12 0 272.17 235.64 56.76 o 1 13 0 1295.50 1414.14 118.87 o 2 13 0 927.27 965.51 105.92 o 3 13 0 4959.02 4656.01 162.00 o 4 13 0 7911.30 7397.60 274.18 o 5 13 0 1429.61 1348.43 144.52 o 6 13 0 193.73 238.30 42.20 o 7 13 0 117.10 115.40 47.38 o 0 14 0 1667.18 1589.41 131.04 o 1 14 0 881.65 944.44 93.42 o 2 14 0 392.60 368.45 39.38 o 3 14 0 21.44 10.63 23.87 o 4 14 0 136.72 140.72 23.65 o 5 14 0 402.43 394.65 59.10 o 6 14 0 8.52 46.02 31.84 o 1 15 0 85.25 75.27 36.70 o 2 15 0 2008.86 1996.79 168.89 o 3 15 0 1077.77 1122.91 107.62 o 4 15 0 3542.11 3470.32 181.94 o 5 15 0 96.80 204.66 76.71 o 6 15 0 642.95 743.27 101.28 o 0 16 0 8.55 -15.88 38.98 o 1 16 0 642.89 642.12 63.24 o 2 16 0 4.73 33.54 28.88 o 3 16 0 510.29 423.68 57.24 o 4 16 0 0.72 -18.58 28.22 o 5 16 0 326.54 317.15 66.75 o 1 17 0 1651.38 1652.07 116.10 o 2 17 0 517.41 520.69 57.96 o 3 17 0 297.02 348.60 54.25 o 4 17 0 1190.30 1102.90 120.46 o 0 18 0 351.42 365.00 87.84 o 1 18 0 699.66 661.11 72.63 o 2 18 0 163.37 209.02 77.04 o 3 18 0 459.65 502.63 69.62 o 1 19 0 1926.34 1966.31 144.75 o 2 19 0 2.21 41.78 34.07 o -9 0 1 61.90 20.97 40.96 o -7 0 1 2745.39 2837.76 179.70 o -5 0 1 16058.60 16022.00 735.76 o -3 0 1 3.26 7.79 11.88 o -1 0 1 19692.99 18038.86 505.68 o 1 0 1 14570.66 14214.32 156.30 o 3 0 1 44865.96 45066.09 1072.32 o 5 0 1 23.09 29.47 19.40 o 7 0 1 92.37 187.86 43.98 o 9 0 1 141.41 181.36 56.02 o -9 1 1 18.74 8.24 27.04 o -8 1 1 355.91 349.58 41.48 o -7 1 1 4476.27 4648.31 199.76 o -6 1 1 223.14 306.67 50.50 o -5 1 1 273.35 271.36 24.69 o -4 1 1 4102.17 4334.59 78.31 o -3 1 1 1545.01 1477.22 24.72 o -2 1 1 35056.39 34923.00 834.57 o -1 1 1 2301.10 2228.09 43.51 o 1 1 1 32653.39 32822.89 391.15 o 2 1 1 786.99 821.26 11.14 o 3 1 1 1257.96 1225.78 24.25 o 4 1 1 34.37 36.84 8.33 o 5 1 1 631.25 599.05 21.59 o 6 1 1 843.09 826.18 51.49 o 7 1 1 451.13 508.79 44.82 o 8 1 1 1.60 -25.64 25.64 o 9 1 1 1100.27 1081.34 86.39 o -9 2 1 185.56 232.17 42.08 o -8 2 1 266.97 214.07 34.65 o -7 2 1 2339.21 2410.34 127.78 o -6 2 1 504.21 572.84 41.05 o -5 2 1 9509.72 9540.36 222.94 o -4 2 1 859.38 824.38 37.39 o -3 2 1 591.71 651.02 15.78 o -2 2 1 33031.94 33322.71 441.52 o -1 2 1 8737.01 8813.04 176.91 o 0 2 1 44.94 41.72 1.69 o 1 2 1 3839.21 4016.60 45.79 o 2 2 1 2386.71 2426.91 38.08 o 3 2 1 30508.93 31776.72 939.32 o 4 2 1 745.00 750.86 21.99 o 5 2 1 109.88 107.44 11.56 o 6 2 1 906.57 986.74 53.73 o 7 2 1 442.26 468.99 42.39 o 8 2 1 90.60 143.78 34.41 o 9 2 1 22.80 51.61 32.73 o -9 3 1 78.99 72.92 32.44 o -8 3 1 380.89 513.90 55.97 o -7 3 1 3448.27 3224.87 244.48 o -6 3 1 1764.88 1689.22 76.82 o -5 3 1 749.58 751.87 47.27 o -4 3 1 3225.55 3251.94 69.81 o -3 3 1 1648.74 1727.42 42.17 o -2 3 1 12139.63 12410.10 175.20 o -1 3 1 8.87 22.55 4.76 o 0 3 1 19804.69 20232.18 500.61 o 1 3 1 48119.12 46158.08 649.04 o 2 3 1 5750.91 5909.89 83.29 o 3 3 1 477.42 539.76 26.73 o 4 3 1 4799.67 4699.28 94.79 o 5 3 1 56.45 36.91 12.60 o 6 3 1 954.16 910.65 52.78 o 7 3 1 35.73 109.42 37.40 o 8 3 1 260.61 337.73 55.89 o 9 3 1 838.44 757.14 73.96 o -9 4 1 258.31 300.99 48.87 o -8 4 1 103.46 118.92 33.56 o -7 4 1 346.58 452.17 41.20 o -6 4 1 49.17 39.74 11.43 o -5 4 1 5172.56 5187.36 165.54 o -4 4 1 7903.80 8035.89 162.33 o -3 4 1 164.24 165.63 10.47 o -2 4 1 15392.21 15367.01 240.92 o -1 4 1 18123.16 18442.26 342.64 o 0 4 1 9676.05 9783.62 142.76 o 1 4 1 522.05 602.54 29.76 o 2 4 1 643.69 698.96 13.76 o 3 4 1 2022.74 1950.85 35.32 o 4 4 1 1359.50 1253.52 26.26 o 5 4 1 55.18 58.56 19.26 o 6 4 1 2184.99 2153.73 66.93 o 7 4 1 866.67 962.39 61.05 o 8 4 1 476.35 494.17 57.54 o 9 4 1 67.97 120.71 35.32 o -9 5 1 7.01 64.97 34.86 o -8 5 1 98.97 114.51 31.29 o -7 5 1 1553.12 1579.52 89.00 o -6 5 1 1025.80 988.71 40.00 o -5 5 1 1742.35 1699.12 102.14 o -4 5 1 8431.52 8205.39 150.01 o -3 5 1 1145.66 1075.88 44.69 o -2 5 1 7037.96 6873.41 105.21 o -1 5 1 1327.93 1301.61 23.37 o 0 5 1 10219.96 10491.17 160.76 o 1 5 1 16507.25 14935.14 449.80 o 2 5 1 472.17 443.93 11.38 o 3 5 1 808.19 711.18 17.73 o 4 5 1 681.22 664.13 27.47 o 5 5 1 4135.65 4058.90 138.55 o 6 5 1 4097.86 3937.92 126.98 o 7 5 1 2.63 19.25 26.80 o 8 5 1 11.61 38.66 25.87 o 9 5 1 553.70 534.19 62.65 o -9 6 1 474.86 490.41 65.53 o -8 6 1 245.17 343.92 77.24 o -7 6 1 29.66 38.17 29.45 o -6 6 1 15.96 26.47 15.02 o -5 6 1 420.48 493.03 31.71 o -4 6 1 18.20 46.77 7.15 o -3 6 1 447.36 394.51 23.05 o -2 6 1 15918.38 17549.27 776.11 o -1 6 1 17314.84 17562.24 281.57 o 0 6 1 8888.91 8885.74 115.19 o 1 6 1 9700.63 9342.24 218.65 o 2 6 1 1008.86 991.85 19.95 o 3 6 1 1209.53 1197.60 26.69 o 4 6 1 147.86 131.75 11.21 o 5 6 1 2251.62 2289.65 72.22 o 6 6 1 3680.19 3600.89 118.81 o 7 6 1 1767.55 1764.49 101.34 o 8 6 1 241.23 232.65 43.15 o -8 7 1 19.52 49.84 29.01 o -7 7 1 422.85 393.75 41.92 o -6 7 1 475.73 481.71 39.32 o -5 7 1 3353.28 3410.00 107.58 o -4 7 1 3231.08 3070.87 64.97 o -3 7 1 5046.27 4879.07 93.00 o -2 7 1 9750.45 9942.81 196.39 o -1 7 1 12.78 26.79 11.52 o 0 7 1 3701.27 3814.84 50.16 o 1 7 1 10708.49 11247.12 311.23 o 2 7 1 379.51 388.43 14.89 o 3 7 1 10961.69 10721.36 222.25 o 4 7 1 2061.13 2003.73 47.68 o 5 7 1 1298.95 1302.17 49.44 o 6 7 1 1869.17 1736.57 84.98 o 7 7 1 113.23 137.91 31.00 o 8 7 1 11.14 49.56 55.99 o -8 8 1 2.03 96.00 42.88 o -7 8 1 253.69 255.10 33.84 o -6 8 1 1636.98 1636.51 67.45 o -5 8 1 91.78 115.39 17.22 o -4 8 1 2457.27 2266.26 53.08 o -3 8 1 1526.45 1536.56 35.24 o -2 8 1 5419.96 5227.40 94.69 o -1 8 1 15204.85 13909.73 925.82 o 0 8 1 3440.91 3247.07 133.48 o 1 8 1 7813.47 8399.93 297.46 o 2 8 1 5907.96 5913.63 118.58 o 3 8 1 74.39 124.79 16.33 o 4 8 1 2617.45 2446.58 60.50 o 5 8 1 927.88 890.47 39.16 o 6 8 1 841.50 823.45 44.48 o 7 8 1 140.55 201.44 31.90 o 8 8 1 628.02 689.45 89.46 o -8 9 1 700.64 717.20 81.58 o -7 9 1 31.17 83.18 30.77 o -6 9 1 465.79 502.29 33.50 o -5 9 1 4449.76 4368.69 138.18 o -4 9 1 7405.97 7211.53 168.36 o -3 9 1 496.26 477.74 18.80 o -2 9 1 172.17 143.53 18.15 o -1 9 1 0.24 22.45 10.73 o 0 9 1 6370.70 5902.86 147.65 o 1 9 1 3.48 17.44 17.02 o 2 9 1 981.94 957.99 45.45 o 3 9 1 3366.36 3066.96 67.67 o 4 9 1 3959.45 3915.57 97.56 o 5 9 1 1110.83 1090.11 44.61 o 6 9 1 228.20 284.86 34.53 o 7 9 1 147.04 109.10 43.70 o 8 9 1 146.11 190.24 48.71 o -8 10 1 85.40 11.82 41.45 o -7 10 1 3.86 49.11 39.39 o -6 10 1 735.77 703.71 58.44 o -5 10 1 52.46 65.98 12.76 o -4 10 1 7051.10 6626.67 217.74 o -3 10 1 1116.03 1133.09 43.35 o -2 10 1 1074.22 1035.58 46.02 o -1 10 1 4528.24 4376.14 222.64 o 0 10 1 1798.46 1687.92 47.71 o 1 10 1 822.44 801.39 66.00 o 2 10 1 2478.41 2338.43 204.03 o 3 10 1 311.85 317.16 22.22 o 4 10 1 7407.11 7097.18 220.63 o 5 10 1 1875.13 1922.00 95.38 o 6 10 1 92.58 81.78 26.56 o 7 10 1 90.00 93.18 41.21 o 8 10 1 312.69 320.37 69.49 o -7 11 1 10.26 21.24 28.26 o -6 11 1 469.44 463.31 47.71 o -5 11 1 1093.48 1083.07 68.48 o -4 11 1 3700.80 3610.33 123.08 o -3 11 1 2.89 -0.11 8.54 o -2 11 1 342.51 326.48 34.52 o -1 11 1 6650.16 6344.74 218.08 o 0 11 1 10291.63 9718.70 373.58 o 1 11 1 99.10 112.89 16.54 o 2 11 1 1281.05 1208.03 47.04 o 3 11 1 2135.28 2126.46 126.41 o 4 11 1 2539.39 2362.19 146.62 o 5 11 1 4.80 42.04 24.23 o 6 11 1 433.90 460.90 45.52 o 7 11 1 326.09 345.60 68.75 o -7 12 1 1.05 26.07 40.45 o -6 12 1 1353.33 1416.57 99.17 o -5 12 1 48.97 81.49 46.71 o -4 12 1 2119.87 2128.63 84.92 o -3 12 1 2060.11 1964.00 69.02 o -2 12 1 438.17 433.57 23.25 o -1 12 1 98.65 141.02 26.43 o 0 12 1 7.01 20.59 20.68 o 1 12 1 101.36 161.76 24.93 o 2 12 1 1476.26 1415.44 86.32 o 3 12 1 44.78 59.22 32.40 o 4 12 1 4618.16 4533.32 207.12 o 5 12 1 2683.08 2538.33 137.12 o 6 12 1 105.70 70.96 31.17 o 7 12 1 19.82 -39.73 39.73 o -7 13 1 1.04 43.44 40.14 o -6 13 1 90.07 11.96 25.40 o -5 13 1 198.06 243.48 35.95 o -4 13 1 2422.77 2290.66 95.98 o -3 13 1 2699.60 2432.24 107.78 o -2 13 1 87.95 131.60 29.63 o -1 13 1 4225.63 4283.29 216.89 o 0 13 1 3153.86 3043.15 147.59 o 1 13 1 751.45 797.50 59.98 o 2 13 1 323.12 321.66 30.70 o 3 13 1 34.18 114.42 27.61 o 4 13 1 608.40 598.99 42.51 o 5 13 1 160.99 177.32 40.92 o 6 13 1 746.48 687.06 68.97 o -6 14 1 3.05 -9.80 29.03 o -5 14 1 0.81 14.37 25.21 o -4 14 1 1091.53 1023.54 69.74 o -3 14 1 2705.94 2540.87 173.67 o -2 14 1 1511.38 1548.28 157.64 o -1 14 1 848.70 904.66 84.23 o 0 14 1 8.40 87.68 48.78 o 1 14 1 681.01 736.26 62.76 o 2 14 1 94.84 93.45 31.48 o 3 14 1 136.92 169.87 35.50 o 4 14 1 1346.04 1277.40 70.37 o 5 14 1 1047.28 978.14 85.32 o 6 14 1 65.42 102.18 37.38 o -6 15 1 348.19 398.69 78.30 o -5 15 1 150.92 120.04 52.06 o -4 15 1 157.78 153.91 36.09 o -3 15 1 1464.53 1385.10 94.10 o -2 15 1 658.22 633.09 59.04 o -1 15 1 4865.84 4884.19 252.08 o 0 15 1 1155.74 1173.63 79.27 o 1 15 1 132.37 217.52 44.24 o 2 15 1 1931.87 1894.00 121.85 o 3 15 1 337.38 304.27 45.33 o 4 15 1 608.66 524.67 103.08 o 5 15 1 850.24 860.86 108.31 o -5 16 1 5.56 76.98 48.22 o -4 16 1 35.98 21.14 33.70 o -3 16 1 2134.68 2080.96 184.77 o -2 16 1 2639.31 2619.48 220.74 o -1 16 1 619.32 612.73 62.27 o 0 16 1 194.32 170.43 37.34 o 1 16 1 220.70 310.82 44.14 o 2 16 1 729.73 628.43 60.48 o 3 16 1 58.07 70.38 30.11 o 4 16 1 108.86 141.84 39.25 o 5 16 1 1075.65 1035.35 127.07 o -4 17 1 3.88 1.31 39.92 o -3 17 1 484.27 479.85 59.00 o -2 17 1 108.08 130.05 36.30 o -1 17 1 1741.68 1678.70 108.62 o 0 17 1 2.70 -13.22 27.53 o 1 17 1 559.52 650.79 61.08 o 2 17 1 2571.91 2595.55 160.87 o 3 17 1 37.54 43.28 32.26 o 4 17 1 0.83 -7.38 61.26 o -3 18 1 316.25 272.77 55.64 o -2 18 1 1695.19 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