#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181264 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234265.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_2234265_Fobs loop_ _publ_author_name 'Sun, Chen-Guang' 'Song, Ji-Rong' _publ_section_title ; catena-Poly[(chloridozinc)-\m-5-(1-methyl-1H-benzimidazol-2-yl-\kN^3^)-1,2,3-triazol-1-ido-\k^2^N^1^:N^3^] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m520 _journal_volume 68 _journal_year 2012 _space_group_IT_number 86 _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.0822 _cell_length_b 16.0822 _cell_length_c 9.0114 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file hy2526Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' scg-a in P4(2)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 385.97 _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' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -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 2 0 2494.52 2505.57 28.76 o -1 3 0 406.55 350.70 10.14 o 1 3 0 12179.84 12387.68 154.01 o 3 3 0 115.06 212.35 17.88 o -2 4 0 4725.16 4694.35 57.35 o 0 4 0 134512.73 126974.48 3623.33 o 2 4 0 120.28 125.42 12.47 o 4 4 0 741.63 635.81 31.85 o -3 5 0 5415.49 5087.26 83.34 o -1 5 0 6857.65 7093.27 84.73 o 1 5 0 148974.58 143242.75 2287.42 o 3 5 0 2524.40 2539.24 72.36 o 5 5 0 633.45 569.85 32.87 o -4 6 0 1271.39 1323.37 37.96 o -2 6 0 257.91 292.18 16.05 o 0 6 0 533.53 557.22 30.69 o 2 6 0 178.03 193.79 18.40 o 4 6 0 503.56 463.86 30.38 o 6 6 0 428.45 460.98 32.45 o -5 7 0 36.97 45.29 8.10 o -3 7 0 1022.34 869.15 37.45 o -1 7 0 8.93 10.79 4.07 o 1 7 0 6673.16 6304.98 144.82 o 3 7 0 36.05 32.91 9.12 o 5 7 0 18957.48 18649.65 354.86 o 7 7 0 1380.57 1353.59 62.14 o -6 8 0 1525.73 1597.46 68.22 o -4 8 0 2459.49 2176.07 77.83 o -2 8 0 179.37 186.50 14.45 o 0 8 0 39682.03 37346.00 648.54 o 2 8 0 26021.34 26342.37 475.66 o 4 8 0 19216.96 18921.52 362.94 o 6 8 0 19963.62 21058.57 403.69 o 8 8 0 1207.31 1236.21 63.47 o -7 9 0 22282.39 22301.06 432.57 o -5 9 0 3981.55 3887.25 84.25 o -3 9 0 16266.16 16742.15 235.14 o -1 9 0 961.22 1055.26 37.72 o 1 9 0 120304.57 120200.54 4322.86 o 3 9 0 537.23 594.79 40.04 o 5 9 0 678.50 685.61 44.90 o 7 9 0 1900.71 1958.56 82.55 o 9 9 0 1105.60 1140.92 64.70 o -8 10 0 17282.47 17699.52 369.94 o -6 10 0 4374.72 4212.58 181.29 o -4 10 0 3584.91 3428.88 79.81 o -2 10 0 5517.94 5284.51 109.70 o 0 10 0 7328.95 7534.42 182.85 o 2 10 0 9038.39 9681.72 220.89 o 4 10 0 4470.04 4764.33 137.32 o 6 10 0 4093.40 4167.18 131.98 o 8 10 0 3344.30 3318.02 118.12 o 10 10 0 4168.91 4408.44 146.07 o -9 11 0 211.21 244.69 31.78 o -7 11 0 4421.77 4692.09 145.91 o -5 11 0 1216.59 1270.71 47.69 o -3 11 0 3795.58 3876.87 88.50 o -1 11 0 2252.44 2365.27 65.62 o 1 11 0 13244.91 12765.03 773.38 o 3 11 0 1326.51 1260.70 65.50 o 5 11 0 16237.16 16342.58 343.22 o 7 11 0 239.27 249.19 31.71 o 9 11 0 4147.02 4152.84 141.57 o 11 11 0 1040.33 1066.30 69.82 o -10 12 0 11.04 3.90 15.43 o -8 12 0 1595.61 1613.92 83.02 o -6 12 0 3838.19 3925.60 95.02 o -4 12 0 7153.97 6906.05 186.21 o -2 12 0 4650.02 4437.67 100.36 o 0 12 0 5279.33 5703.29 94.83 o 2 12 0 15718.72 15231.88 327.27 o 4 12 0 2875.31 2737.80 105.26 o 6 12 0 3823.14 3839.60 132.30 o 8 12 0 3250.83 3344.64 126.17 o 10 12 0 2435.34 2466.73 109.96 o 12 12 0 1502.72 1582.92 89.88 o -11 13 0 7313.81 7461.29 220.71 o -9 13 0 535.77 556.81 50.51 o -7 13 0 18114.21 17878.71 353.81 o -5 13 0 3.20 -4.06 8.43 o -3 13 0 7208.33 6969.33 137.86 o -1 13 0 72.70 58.04 12.15 o 1 13 0 20054.49 20388.19 417.25 o 3 13 0 34.12 65.54 20.49 o 5 13 0 2733.96 2781.06 112.23 o 7 13 0 1379.25 1437.92 78.97 o 9 13 0 310.90 363.59 41.38 o 11 13 0 13.83 14.53 15.10 o 13 13 0 1806.23 1808.54 102.12 o -12 14 0 4352.95 4430.55 167.77 o -10 14 0 1809.53 1908.85 100.74 o -8 14 0 1694.77 1756.17 92.55 o -6 14 0 1140.68 1087.52 50.31 o -4 14 0 3390.12 3316.19 90.59 o -2 14 0 2247.54 2193.89 74.39 o 0 14 0 30.23 176.62 26.98 o 2 14 0 1678.86 1689.84 86.66 o 4 14 0 2894.13 2932.60 118.51 o 6 14 0 4043.40 4044.08 146.18 o 8 14 0 80.01 60.05 19.70 o 10 14 0 2653.54 2808.26 126.32 o 12 14 0 295.21 340.79 43.71 o 14 14 0 3494.83 3491.42 153.79 o -13 15 0 1.24 9.50 16.39 o -11 15 0 1811.91 1823.01 102.37 o -9 15 0 2.11 -26.42 21.54 o -7 15 0 20.90 8.72 10.57 o -5 15 0 2548.53 2616.39 81.85 o -3 15 0 3726.55 3634.25 98.06 o -1 15 0 1464.15 1390.02 57.84 o 1 15 0 4954.06 5006.90 98.80 o 3 15 0 1119.94 1280.23 77.68 o 5 15 0 4223.84 4229.46 153.37 o 7 15 0 490.65 493.06 50.07 o 9 15 0 4599.01 4736.88 171.08 o 11 15 0 2769.67 2877.71 132.86 o 13 15 0 3096.96 3242.19 148.25 o -12 16 0 1660.01 1601.34 100.19 o -10 16 0 3356.34 3252.83 142.25 o -8 16 0 67.91 58.40 20.92 o -6 16 0 2424.79 2396.16 82.22 o -4 16 0 4.58 3.28 9.37 o -2 16 0 3668.30 3662.12 102.05 o 0 16 0 817.07 982.27 67.95 o 2 16 0 7435.97 7466.31 160.46 o 4 16 0 199.42 226.23 34.59 o 6 16 0 10454.29 10313.67 277.48 o 8 16 0 1526.70 1702.40 97.89 o 10 16 0 3445.59 3500.38 149.48 o 12 16 0 657.63 703.81 66.50 o -11 17 0 2853.52 2770.20 135.58 o -9 17 0 1759.85 1741.75 102.50 o -7 17 0 2017.28 1994.48 96.24 o -5 17 0 1194.09 1154.54 57.05 o -3 17 0 4163.65 4104.61 155.73 o -1 17 0 10.88 -1.05 12.07 o 1 17 0 6911.59 6787.80 184.24 o 3 17 0 3956.05 4102.10 199.22 o 5 17 0 1984.65 1939.34 105.31 o 7 17 0 1171.91 1100.99 80.25 o 9 17 0 231.76 233.81 40.18 o 11 17 0 667.87 653.04 65.97 o -8 18 0 5.62 8.54 20.29 o -6 18 0 3344.25 3340.14 120.14 o -4 18 0 960.35 932.00 52.94 o -2 18 0 1111.74 1123.35 58.25 o 0 18 0 572.57 574.75 42.04 o 2 18 0 6172.53 5968.23 148.32 o 4 18 0 945.64 997.95 76.32 o 6 18 0 148.93 182.06 35.83 o 8 18 0 170.07 211.44 39.36 o -7 19 0 1498.27 1401.50 68.34 o -5 19 0 411.60 459.56 52.07 o -3 19 0 177.68 176.57 25.25 o -1 19 0 2.22 4.84 28.66 o 1 19 0 2601.27 2452.11 140.17 o 3 19 0 9.41 -2.42 12.34 o 5 19 0 249.25 248.73 41.19 o 7 19 0 4173.89 4532.68 182.27 o -4 20 0 85.22 62.61 16.91 o -2 20 0 5424.98 5600.75 148.76 o 0 20 0 1.08 -7.47 22.20 o 2 20 0 8501.03 8645.95 196.60 o 4 20 0 1187.37 1245.72 91.18 o 1 1 1 15708.37 15741.10 263.23 o -1 2 1 35124.45 35050.30 202.43 o 0 2 1 437.18 508.87 7.99 o 1 2 1 10572.01 10850.00 83.57 o 2 2 1 2036.26 2119.29 17.64 o -2 3 1 33883.08 33032.29 182.63 o -1 3 1 1280.97 1338.62 14.62 o 0 3 1 2633.59 2656.56 35.65 o 1 3 1 19.27 28.03 2.27 o 2 3 1 17870.08 17789.22 123.48 o 3 3 1 7585.35 7715.44 73.90 o -3 4 1 286.96 294.00 7.84 o -2 4 1 1157.07 1158.01 16.08 o -1 4 1 5921.67 6141.92 56.09 o 0 4 1 79014.70 79729.40 614.52 o 1 4 1 4903.04 5008.87 46.74 o 2 4 1 962.16 975.74 16.98 o 3 4 1 6491.54 6463.63 63.84 o 4 4 1 2117.29 2174.54 36.52 o -4 5 1 367.03 405.83 13.22 o -3 5 1 17.48 27.51 3.63 o -2 5 1 4319.30 4258.97 44.66 o -1 5 1 150.42 178.79 7.85 o 0 5 1 16470.27 16711.65 149.58 o 1 5 1 40023.79 40770.39 387.60 o 2 5 1 12941.22 12609.46 132.67 o 3 5 1 102.78 108.25 9.33 o 4 5 1 343.85 280.93 12.27 o 5 5 1 8219.26 8225.71 124.61 o -5 6 1 16645.28 16611.38 245.59 o -4 6 1 696.51 720.05 19.01 o -3 6 1 6152.61 6324.56 71.76 o -2 6 1 2950.03 2807.87 62.98 o -1 6 1 7492.04 7037.72 76.04 o 0 6 1 2093.85 2400.14 34.48 o 1 6 1 6351.88 6531.26 78.55 o 2 6 1 10.41 0.92 3.54 o 3 6 1 19687.96 18584.45 190.79 o 4 6 1 1650.90 1725.64 28.24 o 5 6 1 8041.12 7843.20 220.95 o 6 6 1 121.00 123.18 11.96 o -6 7 1 5717.33 5519.04 125.96 o -5 7 1 1277.63 1286.94 28.53 o -4 7 1 1836.31 1674.37 32.26 o -3 7 1 0.32 -0.06 3.01 o -2 7 1 7546.38 6931.60 78.74 o -1 7 1 87.89 75.24 6.44 o 0 7 1 8955.38 9266.87 99.79 o 1 7 1 2121.72 2197.50 37.32 o 2 7 1 10604.25 10309.01 150.69 o 3 7 1 1336.47 1274.58 37.66 o 4 7 1 5567.13 5852.66 130.32 o 5 7 1 8.11 19.61 2.66 o 6 7 1 773.83 814.54 32.52 o 7 7 1 424.08 481.26 25.71 o -7 8 1 1385.44 1426.19 46.89 o -6 8 1 513.12 539.98 27.26 o -5 8 1 5290.92 5353.34 70.92 o -4 8 1 538.31 581.32 21.75 o -3 8 1 993.31 1168.96 27.08 o -2 8 1 1075.98 1130.25 27.90 o -1 8 1 5250.91 5009.84 68.48 o 0 8 1 3240.52 3934.74 52.20 o 1 8 1 128.49 144.44 8.71 o 2 8 1 4.69 2.94 5.07 o 3 8 1 155.36 241.13 17.25 o 4 8 1 339.20 407.09 13.66 o 5 8 1 151.82 128.91 8.02 o 6 8 1 7507.19 8005.23 129.72 o 7 8 1 2677.06 2626.91 66.68 o 8 8 1 118.84 126.15 14.81 o -8 9 1 100.64 133.43 24.62 o -7 9 1 132.61 109.58 32.22 o -6 9 1 192.99 245.23 13.65 o -5 9 1 1231.63 1386.35 32.55 o -4 9 1 748.54 696.95 22.06 o -3 9 1 8239.39 8234.08 96.49 o -2 9 1 3063.37 2791.22 46.63 o -1 9 1 19.85 25.81 5.10 o 0 9 1 11683.84 12055.36 140.85 o 1 9 1 4101.61 4217.93 62.38 o 2 9 1 6458.35 6356.87 112.07 o 3 9 1 2548.72 2600.08 63.91 o 4 9 1 11567.84 12339.19 236.90 o 5 9 1 2920.68 3174.42 88.02 o 6 9 1 11148.28 11454.03 134.22 o 7 9 1 884.44 886.86 37.83 o 8 9 1 9525.10 9743.74 164.42 o 9 9 1 6.67 18.52 19.06 o -9 10 1 4244.03 4447.39 101.57 o -8 10 1 123.81 127.01 16.20 o -7 10 1 15.60 25.68 7.97 o -6 10 1 1868.61 1873.79 40.93 o -5 10 1 21833.78 21954.84 218.43 o -4 10 1 429.22 428.36 18.05 o -3 10 1 1641.26 1568.85 35.24 o -2 10 1 3292.29 3370.11 54.89 o -1 10 1 17714.87 17310.17 155.29 o 0 10 1 251.03 315.89 22.34 o 1 10 1 1265.47 1260.95 35.72 o 2 10 1 365.25 500.11 49.06 o 3 10 1 28300.30 28332.88 818.63 o 4 10 1 1825.56 1851.71 55.61 o 5 10 1 27.72 35.26 9.49 o 6 10 1 71.73 102.76 19.08 o 7 10 1 8585.02 8824.85 154.48 o 8 10 1 31.68 43.99 11.82 o 9 10 1 1815.87 1928.04 62.74 o 10 10 1 68.30 72.11 16.39 o -10 11 1 8792.72 9060.18 167.96 o -9 11 1 122.71 110.19 16.83 o -8 11 1 6301.40 6445.93 129.05 o -7 11 1 50.55 67.49 12.83 o -6 11 1 10024.89 9808.45 125.35 o -5 11 1 2182.71 2174.33 45.34 o -4 11 1 8158.22 8001.13 137.24 o -3 11 1 37.42 48.27 7.23 o -2 11 1 9887.76 10025.87 146.85 o -1 11 1 516.05 520.45 18.20 o 0 11 1 8528.55 8007.69 145.76 o 1 11 1 819.88 709.55 24.26 o 2 11 1 6038.06 6257.83 229.94 o 3 11 1 787.48 782.35 41.06 o 4 11 1 3894.79 3813.97 87.53 o 5 11 1 4.85 9.82 7.83 o 6 11 1 3099.42 3184.78 81.06 o 7 11 1 733.73 798.06 38.55 o 8 11 1 131.64 155.29 17.72 o 9 11 1 15.06 25.06 10.03 o 10 11 1 475.26 491.98 32.55 o 11 11 1 1787.23 2012.65 69.01 o -11 12 1 2.45 6.00 10.61 o -10 12 1 467.32 475.94 32.38 o -9 12 1 8475.89 8431.75 160.70 o -8 12 1 2070.35 1975.08 65.87 o -7 12 1 96.62 129.47 15.83 o -6 12 1 463.04 465.69 21.36 o -5 12 1 3938.51 3885.25 65.90 o -4 12 1 232.34 219.24 14.50 o -3 12 1 6.30 -0.13 5.73 o -2 12 1 1992.13 1954.80 43.46 o -1 12 1 105.71 92.35 8.51 o 0 12 1 5.44 9.59 5.99 o 1 12 1 25.93 20.27 7.44 o 2 12 1 542.96 567.17 37.22 o 3 12 1 189.89 159.46 17.48 o 4 12 1 311.62 310.54 24.28 o 5 12 1 1349.44 1312.95 50.37 o 6 12 1 106.39 105.53 15.42 o 7 12 1 3109.60 3190.71 85.12 o 8 12 1 41.76 17.28 22.07 o 9 12 1 264.44 264.26 24.30 o 10 12 1 436.43 422.21 45.37 o 11 12 1 2285.42 2389.45 81.87 o 12 12 1 451.82 403.28 31.85 o -12 13 1 5.17 5.80 12.93 o -11 13 1 334.06 322.83 29.26 o -10 13 1 2.48 15.88 10.45 o -9 13 1 419.93 455.28 32.58 o -8 13 1 215.07 223.13 21.86 o -7 13 1 231.06 231.87 16.34 o -6 13 1 100.72 95.87 10.68 o -5 13 1 184.70 181.06 14.24 o -4 13 1 1896.66 1835.48 44.27 o -3 13 1 220.46 196.32 16.41 o -2 13 1 4184.32 4006.11 68.43 o -1 13 1 125.28 124.94 11.70 o 0 13 1 5057.85 5126.64 71.00 o 1 13 1 3841.89 3990.76 100.66 o 2 13 1 1705.95 1632.61 57.43 o 3 13 1 1856.65 1765.95 129.19 o 4 13 1 2834.80 2815.87 79.22 o 5 13 1 22.06 16.32 9.15 o 6 13 1 2351.33 2391.41 73.65 o 7 13 1 293.62 307.44 26.14 o 8 13 1 923.82 949.65 46.53 o 9 13 1 2994.92 2971.31 87.47 o 10 13 1 1029.78 1097.32 52.45 o 11 13 1 761.29 787.47 44.89 o 12 13 1 2033.17 2088.45 93.82 o 13 13 1 71.47 67.10 16.41 o -13 14 1 424.31 482.15 62.54 o -12 14 1 64.93 57.09 15.78 o -11 14 1 403.99 418.62 34.29 o -10 14 1 59.02 79.82 16.26 o -9 14 1 1902.86 1952.58 70.60 o -8 14 1 7.77 23.50 14.81 o -7 14 1 115.91 123.43 12.94 o -6 14 1 509.38 482.52 23.35 o -5 14 1 5782.25 5724.92 96.44 o -4 14 1 212.18 244.96 16.96 o -3 14 1 231.95 247.95 16.69 o -2 14 1 187.18 163.47 13.98 o -1 14 1 1921.52 1916.30 46.56 o 0 14 1 3871.25 3674.75 60.17 o 1 14 1 3074.24 3108.43 70.27 o 2 14 1 8008.48 7823.42 175.29 o 3 14 1 2717.43 2920.03 83.10 o 4 14 1 513.76 504.42 42.56 o 5 14 1 635.29 671.54 38.54 o 6 14 1 144.23 174.66 29.65 o 7 14 1 2783.12 2972.40 126.67 o 8 14 1 563.44 571.83 37.02 o 9 14 1 1226.51 1276.43 56.67 o 10 14 1 2.58 -3.84 10.31 o 11 14 1 2688.24 2805.82 96.24 o 12 14 1 394.34 433.54 35.36 o 13 14 1 1584.04 1549.77 68.71 o 14 14 1 80.47 57.86 17.53 o -13 15 1 155.06 156.90 23.78 o -12 15 1 2461.66 2499.60 87.95 o -11 15 1 2.69 30.90 18.84 o -10 15 1 1171.87 1146.47 55.75 o -9 15 1 566.76 580.32 39.10 o -8 15 1 4595.63 4886.49 119.78 o -7 15 1 4544.59 4432.85 80.32 o -6 15 1 18.15 26.04 14.00 o -5 15 1 224.67 220.97 17.06 o -4 15 1 5942.60 5922.16 93.43 o -3 15 1 74.78 82.26 11.09 o -2 15 1 335.02 373.51 22.32 o -1 15 1 672.16 667.37 27.95 o 0 15 1 2066.65 2037.92 49.06 o 1 15 1 329.36 326.53 17.70 o 2 15 1 8.27 13.85 8.90 o 3 15 1 1.93 0.20 9.63 o 4 15 1 5228.40 5242.72 121.98 o 5 15 1 5.33 10.22 16.58 o 6 15 1 676.39 700.69 41.45 o 7 15 1 28.50 20.85 14.35 o 8 15 1 623.40 636.86 63.79 o 9 15 1 81.19 82.86 17.42 o 10 15 1 123.08 155.64 24.60 o 11 15 1 68.08 86.87 29.25 o 12 15 1 606.19 585.92 41.91 o 13 15 1 119.19 134.31 22.67 o -12 16 1 0.28 8.44 12.14 o -11 16 1 1696.55 1638.95 70.48 o -10 16 1 203.38 196.88 24.81 o -9 16 1 1909.49 1979.36 75.41 o -8 16 1 8.98 24.03 13.70 o -7 16 1 1262.99 1260.83 41.44 o -6 16 1 255.51 253.91 18.65 o -5 16 1 2055.66 2056.01 52.86 o -4 16 1 226.80 225.42 17.75 o -3 16 1 86.80 89.85 11.58 o -2 16 1 0.17 6.15 7.23 o -1 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