#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180855 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/86/2018608.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_2018608_Fobs loop_ _publ_author_name 'Wang, Jun' 'Xu, Xiao-Juan' 'Tao, Jian-Qing' 'Tan, Chun-Yun' _publ_section_title ; A fivefold interpenetrating diamond-like three-dimensional metal--organic framework: poly[(\m~2~-benzene-1,4-diacetato)[\m~2~-1,6-bis(1,2,4-triazol-1-yl)hexane]zinc(II)] ; _journal_coeditor_code EG3100 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m309 _journal_page_last m311 _journal_volume 68 _journal_year 2012 _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 99.223 _cell_angle_gamma 90.000 _cell_length_a 16.2030 _cell_length_b 5.9721 _cell_length_c 22.1560 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file eg3100Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.66 _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 38226.92 39034.52 965.05 o 4 0 0 4852.44 4954.99 103.32 o 6 0 0 748.97 693.77 25.20 o 8 0 0 236.97 237.82 18.55 o 10 0 0 2326.63 2486.27 64.54 o 12 0 0 2584.89 2817.53 74.72 o 14 0 0 4126.39 4014.82 195.70 o 16 0 0 56.40 30.62 47.06 o 18 0 0 628.09 652.08 105.32 o 1 1 0 302.52 363.76 16.55 o 3 1 0 10103.24 10566.86 204.91 o 5 1 0 54.18 63.65 8.89 o 7 1 0 477.61 471.01 16.37 o 9 1 0 2289.44 2218.01 43.05 o 11 1 0 8107.74 8282.75 141.30 o 13 1 0 1885.31 1585.14 90.53 o 15 1 0 117.27 132.16 37.14 o 17 1 0 147.83 121.75 43.84 o 19 1 0 4.39 1.52 37.17 o 0 2 0 2546.72 2721.86 100.84 o 2 2 0 1330.51 1339.76 48.12 o 4 2 0 5835.02 6325.71 109.98 o 6 2 0 380.96 439.63 28.58 o 8 2 0 16.86 6.05 12.77 o 10 2 0 179.64 154.25 24.96 o 12 2 0 7.43 0.00 15.03 o 14 2 0 216.31 161.02 25.83 o 16 2 0 5.73 0.00 20.51 o 18 2 0 103.66 5.81 82.16 o 1 3 0 19.24 21.84 13.40 o 3 3 0 1552.77 1622.46 50.02 o 5 3 0 2291.57 2166.85 54.87 o 7 3 0 2316.05 2465.50 130.34 o 9 3 0 2364.09 2259.95 76.00 o 11 3 0 1676.46 1735.14 69.92 o 13 3 0 1212.83 1090.64 62.27 o 15 3 0 319.05 339.19 37.99 o 17 3 0 897.08 957.52 99.51 o 0 4 0 4777.78 4970.91 189.72 o 2 4 0 4170.97 4129.99 98.56 o 4 4 0 604.20 578.59 34.74 o 6 4 0 8193.92 8000.21 205.01 o 8 4 0 3083.46 2915.55 110.44 o 10 4 0 287.42 348.63 48.58 o 12 4 0 1205.74 1157.66 79.95 o 14 4 0 156.83 122.11 51.91 o 16 4 0 379.26 386.96 44.85 o 1 5 0 1938.90 2185.27 89.24 o 3 5 0 1799.99 1714.50 88.89 o 5 5 0 608.73 641.99 60.63 o 7 5 0 64.10 20.50 38.47 o 9 5 0 92.98 65.05 35.10 o 11 5 0 440.14 402.77 58.07 o 13 5 0 37.70 0.00 57.51 o 0 6 0 164.29 280.85 62.74 o 2 6 0 496.02 553.52 61.79 o 4 6 0 1208.35 1137.07 176.28 o 6 6 0 1036.81 1113.74 85.02 o 8 6 0 223.49 187.64 47.74 o 10 6 0 4.31 0.00 34.27 o 1 7 0 370.83 384.68 85.90 o 3 7 0 237.96 255.20 53.17 o 5 7 0 874.86 889.84 85.77 o -19 1 1 508.13 506.99 92.99 o -17 1 1 819.32 703.60 73.08 o -15 1 1 964.24 919.71 71.83 o -13 1 1 971.71 829.43 100.45 o -11 1 1 1377.36 1359.62 46.50 o -9 1 1 2461.39 2689.76 48.60 o -7 1 1 1023.08 1116.17 29.93 o -5 1 1 203.98 193.83 22.09 o -3 1 1 513.88 564.43 22.42 o -1 1 1 5893.05 6401.75 102.39 o 1 1 1 9802.34 11002.15 166.41 o 3 1 1 72179.44 73387.69 1131.04 o 5 1 1 4287.64 4350.28 60.86 o 7 1 1 3288.31 3605.65 82.00 o 9 1 1 276.64 340.00 16.20 o 11 1 1 50.97 52.33 14.09 o 13 1 1 356.32 320.06 30.18 o 15 1 1 317.84 279.03 47.11 o 17 1 1 1498.40 1408.30 106.44 o 19 1 1 50.51 62.76 45.16 o -18 2 1 56.02 49.93 42.93 o -16 2 1 732.26 821.91 59.86 o -14 2 1 1324.52 1136.31 52.37 o -12 2 1 657.98 698.74 47.13 o -10 2 1 4500.43 4214.26 105.05 o -8 2 1 9901.49 9906.87 183.94 o -6 2 1 7805.52 8092.99 150.74 o -4 2 1 12594.27 13572.00 187.17 o -2 2 1 6021.50 6319.10 134.38 o 0 2 1 558.22 468.17 26.64 o 2 2 1 3027.00 3034.94 81.86 o 4 2 1 10550.42 10831.33 174.56 o 6 2 1 9159.86 9578.01 201.77 o 8 2 1 6054.30 6087.65 127.42 o 10 2 1 2287.62 2299.15 72.92 o 12 2 1 1387.56 1504.13 54.51 o 14 2 1 4674.44 4987.12 117.84 o 16 2 1 1333.08 1441.32 62.45 o 18 2 1 123.33 141.70 87.02 o -17 3 1 389.18 430.91 44.59 o -15 3 1 1096.20 1067.29 68.19 o -13 3 1 224.68 203.71 34.84 o -11 3 1 90.43 117.85 27.95 o -9 3 1 720.21 703.80 45.30 o -7 3 1 490.66 527.51 44.66 o -5 3 1 2031.78 1964.98 52.07 o -3 3 1 1408.24 1273.16 42.74 o -1 3 1 2707.32 2857.34 100.46 o 1 3 1 5763.51 5918.51 139.61 o 3 3 1 5386.76 5651.76 110.93 o 5 3 1 2229.94 2338.21 58.15 o 7 3 1 11.36 40.07 19.52 o 9 3 1 925.02 1130.08 57.21 o 11 3 1 96.24 87.60 29.53 o 13 3 1 23.35 8.43 23.00 o 15 3 1 247.29 303.80 36.51 o 17 3 1 203.90 177.74 34.52 o -16 4 1 3.32 31.61 33.70 o -14 4 1 148.22 104.97 33.31 o -12 4 1 1.66 0.00 35.11 o -10 4 1 603.04 515.17 55.43 o -8 4 1 156.04 117.50 31.34 o -6 4 1 1801.81 1714.81 80.53 o -4 4 1 2.11 3.15 14.03 o -2 4 1 117.56 108.16 28.20 o 0 4 1 1726.43 1866.00 73.68 o 2 4 1 899.14 972.17 44.39 o 4 4 1 283.89 308.98 45.31 o 6 4 1 20.72 0.00 18.08 o 8 4 1 669.94 665.96 56.98 o 10 4 1 994.77 895.31 67.61 o 12 4 1 223.14 281.71 48.60 o 14 4 1 1.23 0.00 30.73 o 16 4 1 14.98 42.67 27.90 o -13 5 1 526.76 448.43 75.81 o -11 5 1 668.14 621.94 67.83 o -9 5 1 540.22 407.31 58.64 o -7 5 1 489.42 541.17 59.09 o -5 5 1 2388.87 2318.88 125.49 o -3 5 1 8943.95 8582.61 224.43 o -1 5 1 901.37 964.39 60.96 o 1 5 1 2194.38 2370.05 93.70 o 3 5 1 685.41 618.11 57.45 o 5 5 1 372.94 342.40 47.62 o 7 5 1 580.02 672.15 63.49 o 9 5 1 1344.46 1238.62 141.17 o 11 5 1 780.28 839.30 75.03 o 13 5 1 64.97 103.10 53.78 o -10 6 1 299.05 301.37 59.43 o -8 6 1 790.80 817.03 78.16 o -6 6 1 307.04 397.26 57.75 o -4 6 1 163.95 226.06 47.74 o -2 6 1 872.33 1000.51 113.54 o 0 6 1 868.20 928.47 76.56 o 2 6 1 1016.63 1082.40 79.04 o 4 6 1 1155.71 1096.43 81.60 o 6 6 1 1252.51 1289.10 88.97 o 8 6 1 1254.92 1186.30 89.78 o 10 6 1 300.80 284.59 54.98 o -5 7 1 218.71 107.90 45.81 o -3 7 1 103.74 88.55 44.44 o -1 7 1 2.55 40.33 55.27 o 1 7 1 0.89 5.23 47.80 o 3 7 1 126.54 98.66 42.71 o 5 7 1 70.45 49.12 41.34 o -18 0 2 25.62 0.00 45.56 o -16 0 2 1842.45 1756.81 135.20 o -14 0 2 4831.66 4242.64 200.93 o -12 0 2 5907.31 5444.80 114.27 o -10 0 2 5939.43 6391.38 206.29 o -8 0 2 261.99 275.69 24.04 o -6 0 2 2784.44 2612.83 98.22 o -4 0 2 64527.45 69128.02 1204.47 o -2 0 2 15135.60 14928.77 268.04 o 0 0 2 28266.86 28673.49 504.64 o 2 0 2 8830.92 8812.70 164.22 o 4 0 2 28762.18 28587.58 514.16 o 6 0 2 7508.19 7483.63 127.66 o 8 0 2 1128.11 1109.58 45.91 o 10 0 2 4679.35 4521.66 117.62 o 12 0 2 8603.55 8600.68 162.76 o 14 0 2 423.99 510.16 77.68 o 16 0 2 196.60 237.53 69.47 o 18 0 2 679.68 578.88 102.33 o -19 1 2 320.16 345.65 61.55 o -17 1 2 277.99 265.99 53.27 o -15 1 2 88.05 139.17 39.66 o -13 1 2 1810.64 1603.93 68.07 o -11 1 2 4941.81 4836.20 113.67 o -9 1 2 2873.13 2636.95 48.00 o -7 1 2 184.74 126.08 9.55 o -5 1 2 7279.27 7291.99 106.61 o -3 1 2 13073.34 14735.04 193.54 o -1 1 2 9010.23 9693.63 149.87 o 1 1 2 39298.03 39819.57 1048.76 o 3 1 2 146.93 115.51 14.66 o 5 1 2 763.86 772.32 19.72 o 7 1 2 1452.59 1475.47 33.44 o 9 1 2 1914.23 2005.59 39.45 o 11 1 2 1467.47 1463.66 42.68 o 13 1 2 562.94 599.41 35.98 o 15 1 2 994.59 1117.65 62.34 o 17 1 2 291.35 362.24 73.20 o 19 1 2 87.86 118.81 49.11 o -18 2 2 36.82 17.95 42.50 o -16 2 2 160.64 157.66 34.67 o -14 2 2 38.46 6.29 23.87 o -12 2 2 1.47 6.20 18.05 o -10 2 2 45.44 40.10 18.18 o -8 2 2 1774.56 1985.31 63.52 o -6 2 2 19.34 52.94 33.24 o -4 2 2 398.61 419.56 18.61 o -2 2 2 653.03 613.19 25.28 o 0 2 2 225.59 216.27 20.07 o 2 2 2 1125.29 1208.24 41.57 o 4 2 2 307.93 408.28 19.95 o 6 2 2 120.61 114.67 17.70 o 8 2 2 26.72 36.37 24.17 o 10 2 2 51.53 85.42 20.83 o 12 2 2 6.20 0.00 15.06 o 14 2 2 877.43 902.56 48.69 o 16 2 2 233.75 230.78 42.59 o 18 2 2 4.61 8.26 38.75 o -17 3 2 278.30 229.16 44.12 o -15 3 2 175.65 197.01 38.05 o -13 3 2 1287.03 1210.74 67.79 o -11 3 2 2518.30 2139.00 78.69 o -9 3 2 2202.44 1973.68 86.21 o -7 3 2 8921.57 8603.52 204.88 o -5 3 2 8879.28 9115.63 160.89 o -3 3 2 8429.33 8712.76 156.00 o -1 3 2 2463.24 2391.71 103.08 o 1 3 2 1992.23 2163.15 104.57 o 3 3 2 5842.00 6100.84 118.01 o 5 3 2 1009.60 1178.72 39.00 o 7 3 2 6744.08 6713.47 171.50 o 9 3 2 2596.99 2769.60 84.96 o 11 3 2 2464.38 2649.40 88.30 o 13 3 2 456.19 476.76 39.44 o 15 3 2 51.41 51.92 30.83 o 17 3 2 367.54 320.53 41.16 o -16 4 2 238.35 337.48 50.60 o -14 4 2 706.56 587.44 56.62 o -12 4 2 433.13 468.42 117.64 o -10 4 2 78.47 84.95 43.32 o -8 4 2 2370.29 2372.52 100.44 o -6 4 2 1154.26 1229.79 141.17 o -4 4 2 2287.49 2111.86 63.96 o -2 4 2 4934.19 4778.84 108.99 o 0 4 2 10500.55 11079.80 244.28 o 2 4 2 1744.55 1730.13 58.69 o 4 4 2 4015.90 3983.92 94.77 o 6 4 2 5812.39 5874.49 165.19 o 8 4 2 560.76 642.28 56.78 o 10 4 2 874.48 1032.79 88.89 o 12 4 2 879.51 847.20 71.02 o 14 4 2 233.66 179.55 37.05 o 16 4 2 111.36 87.15 40.02 o -13 5 2 278.41 194.21 66.85 o -11 5 2 1436.83 1127.82 85.17 o -9 5 2 146.67 93.10 35.10 o -7 5 2 86.53 103.15 34.81 o -5 5 2 146.48 155.56 37.01 o -3 5 2 179.25 176.57 53.03 o -1 5 2 112.47 51.30 50.79 o 1 5 2 351.54 245.54 46.31 o 3 5 2 53.31 38.91 27.01 o 5 5 2 194.38 214.53 38.51 o 7 5 2 187.21 122.59 60.88 o 9 5 2 797.61 770.56 69.84 o 11 5 2 143.38 89.41 37.21 o 13 5 2 105.72 61.97 39.22 o -10 6 2 26.96 34.49 38.75 o -8 6 2 51.89 16.56 34.52 o -6 6 2 81.27 21.58 34.88 o -4 6 2 498.54 529.09 62.30 o -2 6 2 54.39 43.65 31.56 o 0 6 2 7.48 11.85 27.40 o 2 6 2 18.48 40.72 35.48 o 4 6 2 247.06 276.09 48.91 o 6 6 2 587.62 480.03 60.93 o 8 6 2 323.90 288.44 72.08 o 10 6 2 18.10 64.97 39.44 o -5 7 2 1061.53 1205.79 130.34 o -3 7 2 189.24 178.80 107.93 o -1 7 2 204.33 242.76 76.94 o 1 7 2 115.69 171.05 73.95 o 3 7 2 443.96 518.81 68.38 o 5 7 2 534.38 673.05 132.96 o -19 1 3 100.15 92.20 63.49 o -17 1 3 204.18 252.03 51.73 o -15 1 3 14.83 16.32 27.98 o -13 1 3 1108.94 973.18 50.54 o -11 1 3 1885.61 1641.65 60.82 o -9 1 3 5907.98 6234.67 89.88 o -7 1 3 10963.31 11028.94 138.28 o -5 1 3 225.06 171.68 11.55 o -3 1 3 12484.04 12759.80 150.94 o -1 1 3 13345.71 14249.08 215.32 o 1 1 3 35755.02 38171.20 672.07 o 3 1 3 57988.90 57626.99 584.21 o 5 1 3 13820.09 13611.59 179.12 o 7 1 3 7503.82 7621.28 96.09 o 9 1 3 51.45 53.28 10.38 o 11 1 3 484.55 554.67 28.28 o 13 1 3 150.65 163.57 24.17 o 15 1 3 2795.06 2897.96 95.49 o 17 1 3 806.02 946.09 81.60 o 19 1 3 139.41 161.22 54.12 o -18 2 3 512.27 538.71 161.34 o -16 2 3 1575.05 1639.15 78.95 o -14 2 3 706.16 630.58 49.95 o -12 2 3 277.64 309.02 35.25 o -10 2 3 8223.75 7660.05 158.62 o -8 2 3 10343.03 9835.77 225.51 o -6 2 3 7499.98 6907.39 108.31 o -4 2 3 4392.29 4372.02 74.84 o -2 2 3 1995.75 1903.79 47.89 o 0 2 3 3608.05 3496.09 127.35 o 2 2 3 2116.25 1931.37 47.44 o 4 2 3 7701.63 8353.81 146.30 o 6 2 3 6044.37 6349.58 100.93 o 8 2 3 3826.87 3500.54 87.89 o 10 2 3 912.01 848.43 45.58 o 12 2 3 843.17 947.42 45.98 o 14 2 3 2650.87 2881.30 82.01 o 16 2 3 486.38 584.95 54.46 o 18 2 3 518.07 524.52 73.15 o -17 3 3 189.54 216.89 42.85 o -15 3 3 1113.45 1281.07 73.47 o -13 3 3 77.51 78.27 26.45 o -11 3 3 66.17 87.26 24.44 o -9 3 3 131.50 128.94 24.05 o -7 3 3 899.47 1007.26 49.19 o -5 3 3 4603.42 5064.25 113.21 o -3 3 3 898.71 869.73 35.83 o -1 3 3 11.35 9.80 13.28 o 1 3 3 68.58 218.11 38.09 o 3 3 3 10469.74 11246.99 231.75 o 5 3 3 2202.01 1906.52 157.23 o 7 3 3 893.25 870.85 53.17 o 9 3 3 2421.65 2457.79 79.72 o 11 3 3 328.11 351.26 38.03 o 13 3 3 467.33 471.52 40.10 o 15 3 3 141.82 121.54 29.04 o 17 3 3 11.58 10.25 26.02 o -16 4 3 133.16 183.67 41.76 o -14 4 3 105.65 131.11 35.21 o -12 4 3 260.70 277.39 40.63 o -10 4 3 3.06 0.00 21.88 o -8 4 3 3.24 11.22 22.16 o -6 4 3 338.36 346.26 46.31 o -4 4 3 667.01 603.84 38.66 o -2 4 3 2865.31 2730.20 76.60 o 0 4 3 6.89 1.19 16.27 o 2 4 3 347.22 430.65 38.11 o 4 4 3 150.90 134.49 29.58 o 6 4 3 128.88 76.40 25.82 o 8 4 3 64.86 93.77 51.17 o 10 4 3 1462.42 1571.39 83.50 o 12 4 3 485.12 407.39 55.18 o 14 4 3 0.69 0.00 25.48 o 16 4 3 13.23 5.57 29.65 o -13 5 3 646.71 632.31 75.00 o -11 5 3 277.79 216.56 47.32 o -9 5 3 33.05 0.00 27.98 o -7 5 3 238.00 180.01 68.72 o -5 5 3 2612.38 2650.20 111.96 o -3 5 3 2491.82 2619.53 109.06 o -1 5 3 7151.64 7549.35 371.60 o 1 5 3 4455.09 4588.16 139.36 o 3 5 3 1390.76 1192.57 73.94 o 5 5 3 400.39 329.23 46.21 o 7 5 3 1677.51 1647.55 87.88 o 9 5 3 3873.89 3819.80 141.35 o 11 5 3 302.08 169.41 45.56 o 13 5 3 464.95 557.81 69.20 o -10 6 3 730.98 778.21 82.39 o -8 6 3 2008.81 2058.25 112.72 o -6 6 3 885.04 960.22 173.66 o -4 6 3 1528.21 1566.59 96.65 o -2 6 3 1997.14 2181.00 150.88 o 0 6 3 117.66 144.11 36.18 o 2 6 3 367.40 481.95 74.32 o 4 6 3 182.02 211.50 47.43 o 6 6 3 573.74 586.52 66.24 o 8 6 3 381.17 307.55 88.14 o 10 6 3 507.52 450.79 62.85 o -5 7 3 8.75 25.95 41.64 o -3 7 3 2.06 1.49 54.53 o -1 7 3 15.18 0.00 54.53 o 1 7 3 134.42 184.50 69.47 o 3 7 3 219.82 243.19 54.33 o 5 7 3 92.12 89.30 47.32 o -18 0 4 452.32 700.63 111.29 o -16 0 4 1081.57 1092.78 115.78 o -14 0 4 1122.65 998.66 100.84 o -12 0 4 3220.20 2987.62 99.39 o -10 0 4 2676.77 2443.08 81.78 o -8 0 4 7230.58 6910.77 166.94 o -6 0 4 7874.60 7553.03 160.59 o -4 0 4 53217.39 50828.28 893.12 o 0 0 4 7645.05 8349.91 160.82 o 2 0 4 62.92 73.02 8.65 o 4 0 4 47094.86 43141.98 1295.24 o 6 0 4 18050.06 16646.01 321.09 o 8 0 4 688.11 645.54 30.25 o 10 0 4 5982.42 5984.12 144.63 o 12 0 4 321.42 296.17 39.13 o 14 0 4 180.48 84.20 52.29 o 16 0 4 61.63 101.58 53.78 o 18 0 4 857.95 985.22 120.26 o -19 1 4 227.99 235.65 57.54 o -17 1 4 57.18 42.47 35.10 o -15 1 4 272.42 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