#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:19:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180849 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018029.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_2018029_Fobs loop_ _publ_author_name 'Yuan, Ning-Ning' 'Liu, Qi-Kui' 'Ma, Jian-Ping' 'Huang, Ru-Qi' 'Dong, Yu-Bin' _publ_section_title ; Two threefold interpenetrated two-dimensional frameworks based on a flexible imidazole-containing ligand and benzene-1,4-dicarboxylate ; _journal_coeditor_code EM3039 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m119 _journal_page_last m122 _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 119.724 _cell_angle_gamma 90.000 _cell_length_a 17.6119 _cell_length_b 14.8961 _cell_length_c 12.7113 _exptl_crystal_F_000 1316.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file em3039IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100519bm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.02 _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 79880.51 92086.45 2663.93 o 4 0 0 967.71 755.41 48.05 o 6 0 0 4197.07 3979.85 113.40 o 8 0 0 1679.60 1616.96 70.26 o 10 0 0 3620.72 3292.49 118.98 o 12 0 0 4.61 10.40 49.02 o 14 0 0 36.50 122.49 67.89 o 16 0 0 1222.94 1513.39 171.18 o 18 0 0 97.73 118.52 91.49 o 1 1 0 11587.66 12470.86 180.67 o 3 1 0 281.99 230.80 22.02 o 5 1 0 75.57 -1.75 21.67 o 7 1 0 60.66 29.34 14.98 o 9 1 0 10777.71 10606.85 186.04 o 11 1 0 1716.61 1697.38 61.29 o 13 1 0 51.61 96.89 42.13 o 15 1 0 708.64 819.97 91.72 o 17 1 0 398.45 474.29 82.35 o 0 2 0 7784.58 7910.70 174.76 o 2 2 0 14095.08 15445.56 226.95 o 4 2 0 2365.83 2022.58 52.27 o 6 2 0 11388.46 11807.45 336.94 o 8 2 0 6948.95 7008.21 150.59 o 10 2 0 2253.56 2095.02 63.94 o 12 2 0 1412.10 1325.52 70.76 o 14 2 0 643.53 796.01 84.23 o 16 2 0 195.64 318.23 72.19 o 18 2 0 335.14 448.40 82.02 o 1 3 0 22.95 45.49 9.64 o 3 3 0 13837.81 14965.55 288.73 o 5 3 0 3902.39 3429.23 80.66 o 7 3 0 2903.41 2710.37 110.93 o 9 3 0 791.28 693.12 39.71 o 11 3 0 2244.39 2240.07 85.05 o 13 3 0 1584.30 1652.83 107.88 o 15 3 0 65.77 87.84 51.50 o 17 3 0 2.94 -36.67 61.89 o 0 4 0 151.24 411.58 63.82 o 2 4 0 2192.06 2181.31 75.10 o 4 4 0 7596.21 7209.97 199.79 o 6 4 0 7397.07 7632.09 137.44 o 8 4 0 2490.71 2414.43 74.84 o 10 4 0 2703.63 2716.24 87.44 o 12 4 0 217.11 217.33 39.63 o 14 4 0 283.30 339.50 63.72 o 16 4 0 227.62 364.87 69.21 o 1 5 0 15.03 25.17 15.84 o 3 5 0 4215.34 4016.84 79.07 o 5 5 0 11229.63 11100.14 251.82 o 7 5 0 5970.77 5441.92 111.35 o 9 5 0 1053.07 1054.98 54.77 o 11 5 0 1404.07 1508.30 75.46 o 13 5 0 1083.60 1122.69 73.71 o 15 5 0 791.31 853.78 92.07 o 17 5 0 640.51 887.76 148.87 o 0 6 0 210.03 227.98 41.67 o 2 6 0 553.01 432.35 36.97 o 4 6 0 3134.49 3030.40 69.72 o 6 6 0 941.62 846.02 40.79 o 8 6 0 4188.00 4120.84 96.44 o 10 6 0 224.23 242.65 35.59 o 12 6 0 918.57 1037.87 61.76 o 14 6 0 52.54 38.22 41.81 o 16 6 0 131.38 262.09 65.47 o 1 7 0 3766.80 3616.41 112.69 o 3 7 0 7792.61 7398.04 132.44 o 5 7 0 5627.16 5398.08 109.04 o 7 7 0 5489.26 5607.90 120.43 o 9 7 0 3076.32 2740.21 118.87 o 11 7 0 2412.02 2197.59 95.24 o 13 7 0 763.78 738.13 71.19 o 15 7 0 184.15 318.20 67.06 o 0 8 0 2011.23 2084.42 140.77 o 2 8 0 7353.36 7412.05 176.13 o 4 8 0 2497.38 2386.37 87.32 o 6 8 0 4457.99 4380.58 291.91 o 8 8 0 3374.71 3200.13 110.94 o 10 8 0 879.10 716.84 65.77 o 12 8 0 334.28 449.10 61.76 o 14 8 0 730.38 684.35 72.68 o 16 8 0 3.90 23.30 50.41 o 1 9 0 5967.54 5862.87 133.41 o 3 9 0 2652.53 2481.70 93.16 o 5 9 0 176.07 210.88 38.20 o 7 9 0 1994.32 1914.81 88.31 o 9 9 0 551.46 564.57 59.29 o 11 9 0 388.20 463.68 57.95 o 13 9 0 474.85 563.75 67.75 o 15 9 0 258.13 210.32 59.82 o 0 10 0 6137.73 6121.29 202.89 o 2 10 0 10352.73 9871.00 358.55 o 4 10 0 4235.22 4196.36 133.70 o 6 10 0 30.06 40.19 32.33 o 8 10 0 20.97 73.82 35.71 o 10 10 0 79.12 54.97 34.56 o 12 10 0 457.95 546.62 65.93 o 14 10 0 517.83 608.22 73.79 o 1 11 0 37.97 20.53 27.86 o 3 11 0 19.82 -10.06 29.76 o 5 11 0 4078.09 4175.78 248.29 o 7 11 0 455.32 511.76 61.57 o 9 11 0 4.78 10.13 31.20 o 11 11 0 161.79 178.63 53.86 o 13 11 0 265.94 333.47 74.17 o 0 12 0 1220.34 1149.33 131.76 o 2 12 0 1253.45 1252.77 85.33 o 4 12 0 7521.40 6899.53 206.06 o 6 12 0 1056.05 1097.85 83.79 o 8 12 0 19.21 15.58 27.15 o 10 12 0 319.78 358.66 55.20 o 12 12 0 152.28 100.62 47.06 o 1 13 0 5.42 -28.05 32.31 o 3 13 0 79.52 66.93 40.38 o 5 13 0 14.24 30.81 35.44 o 7 13 0 482.66 564.23 69.98 o 9 13 0 203.78 186.07 64.21 o 11 13 0 94.04 115.17 45.90 o 0 14 0 25.35 19.90 52.34 o 2 14 0 1170.37 1221.69 93.25 o 4 14 0 703.20 521.54 68.60 o 6 14 0 1009.34 1041.17 91.27 o 8 14 0 323.86 377.14 82.31 o 10 14 0 104.41 68.78 160.72 o 1 15 0 1297.45 1204.48 97.60 o 3 15 0 1430.70 1526.56 108.00 o 5 15 0 571.39 578.34 75.87 o 7 15 0 89.36 92.89 48.07 o 9 15 0 29.83 56.64 56.76 o 0 16 0 431.54 482.87 124.42 o 2 16 0 13.87 -4.45 40.02 o 4 16 0 485.66 562.56 77.14 o 6 16 0 425.42 398.39 67.68 o 1 17 0 148.55 139.94 53.16 o 3 17 0 73.43 136.29 53.93 o 5 17 0 106.58 87.57 48.82 o -17 1 1 0.63 -20.21 48.37 o -15 1 1 43.17 99.93 60.76 o -13 1 1 0.01 -0.62 34.02 o -11 1 1 3145.94 3256.37 141.64 o -9 1 1 695.41 693.72 33.65 o -7 1 1 561.18 603.24 28.96 o -5 1 1 18475.55 19258.84 324.18 o -3 1 1 4539.76 5004.12 99.99 o -1 1 1 3443.53 3883.88 55.06 o 1 1 1 1860.84 1982.36 59.61 o 3 1 1 329.38 433.97 32.08 o 5 1 1 138.09 166.92 26.39 o 7 1 1 340.89 437.94 42.28 o 9 1 1 10.08 11.64 22.08 o 11 1 1 11.72 -6.01 18.81 o 13 1 1 38.94 33.35 39.37 o 15 1 1 242.56 185.02 57.11 o 17 1 1 450.66 493.40 78.32 o -18 2 1 12.06 20.23 54.57 o -16 2 1 213.84 176.45 74.76 o -14 2 1 42.00 57.82 42.67 o -12 2 1 258.10 224.95 36.39 o -10 2 1 2862.55 2837.35 143.47 o -8 2 1 569.16 599.51 54.92 o -6 2 1 162.96 216.93 18.84 o -4 2 1 28.77 5.58 9.79 o -2 2 1 13391.29 15080.06 195.89 o 0 2 1 4559.14 4799.07 63.00 o 2 2 1 89040.40 102416.74 1686.19 o 4 2 1 14382.20 15934.54 360.44 o 6 2 1 1543.92 2003.60 85.70 o 8 2 1 1455.08 1527.43 60.52 o 10 2 1 971.06 973.58 55.77 o 12 2 1 203.14 189.69 37.42 o 14 2 1 40.58 58.25 43.06 o 16 2 1 27.01 35.63 46.15 o -17 3 1 2.04 40.66 58.21 o -15 3 1 6.62 5.69 45.23 o -13 3 1 137.83 160.17 75.40 o -11 3 1 593.59 575.07 49.05 o -9 3 1 3173.91 3218.26 76.80 o -7 3 1 6129.40 6609.87 119.60 o -5 3 1 3414.36 3792.71 102.66 o -3 3 1 8.15 -13.85 9.23 o -1 3 1 387.54 448.19 15.76 o 1 3 1 64486.95 69808.01 2861.22 o 3 3 1 3461.09 3477.49 146.93 o 5 3 1 1092.68 1159.82 81.35 o 7 3 1 7977.21 8610.96 180.49 o 9 3 1 764.08 709.38 55.01 o 11 3 1 82.21 63.98 35.74 o 13 3 1 0.53 27.26 36.64 o 15 3 1 6.91 49.59 43.45 o 17 3 1 67.08 136.56 58.60 o -18 4 1 114.38 50.89 54.39 o -16 4 1 0.33 52.25 56.10 o -14 4 1 1.85 -16.00 38.02 o -12 4 1 0.14 10.13 27.15 o -10 4 1 1684.00 1737.81 57.58 o -8 4 1 3282.23 3575.02 80.52 o -6 4 1 9993.91 11122.73 163.87 o -4 4 1 1401.96 1598.81 55.08 o -2 4 1 1683.47 1515.03 50.78 o 0 4 1 1588.96 1337.32 41.89 o 2 4 1 2887.70 3153.01 62.46 o 4 4 1 2208.57 2325.08 56.21 o 6 4 1 1090.93 1263.25 50.87 o 8 4 1 195.91 188.30 29.53 o 10 4 1 84.88 96.63 29.44 o 12 4 1 122.60 162.10 38.02 o 14 4 1 41.05 35.05 39.06 o 16 4 1 21.47 7.71 81.35 o -17 5 1 99.30 131.93 83.66 o -15 5 1 30.42 74.47 47.47 o -13 5 1 121.66 189.23 41.01 o -11 5 1 413.85 431.19 47.62 o -9 5 1 1560.53 1570.29 48.92 o -7 5 1 763.91 948.39 37.23 o -5 5 1 3845.16 4023.35 75.08 o -3 5 1 3163.23 3295.61 61.36 o -1 5 1 4007.01 4257.73 65.47 o 1 5 1 6596.85 6190.73 137.62 o 3 5 1 9317.80 10974.02 178.98 o 5 5 1 1137.63 1103.70 40.73 o 7 5 1 1260.40 1186.04 47.85 o 9 5 1 1052.48 1172.69 60.35 o 11 5 1 0.23 30.25 34.11 o 13 5 1 0.20 5.70 33.40 o 15 5 1 1.90 29.71 61.35 o -16 6 1 115.89 109.07 48.03 o -14 6 1 154.31 146.82 46.76 o -12 6 1 133.57 122.61 30.96 o -10 6 1 39.17 41.88 23.24 o -8 6 1 700.88 809.11 38.82 o -6 6 1 79.97 90.26 17.82 o -4 6 1 4890.22 4999.50 87.29 o -2 6 1 4282.70 4761.30 102.24 o 0 6 1 789.51 866.39 43.52 o 2 6 1 1075.84 1212.40 53.39 o 4 6 1 1538.98 1711.52 48.88 o 6 6 1 2583.48 2509.74 67.90 o 8 6 1 1592.74 1452.52 57.11 o 10 6 1 558.09 667.62 47.39 o 12 6 1 8.42 7.02 28.30 o 14 6 1 81.34 191.31 53.14 o 16 6 1 101.37 53.56 44.85 o -17 7 1 111.87 107.88 51.19 o -15 7 1 21.65 -6.31 40.53 o -13 7 1 3.97 -0.02 29.51 o -11 7 1 346.00 336.64 48.61 o -9 7 1 283.73 321.36 37.81 o -7 7 1 113.12 118.42 21.66 o -5 7 1 1075.52 1055.99 38.91 o -3 7 1 153.68 183.24 18.35 o -1 7 1 29.78 29.53 12.29 o 1 7 1 52.68 103.90 22.20 o 3 7 1 1958.10 2001.65 114.03 o 5 7 1 251.68 315.40 28.10 o 7 7 1 2108.58 2124.76 122.61 o 9 7 1 119.07 95.55 31.36 o 11 7 1 157.73 109.06 55.40 o 13 7 1 12.62 4.77 31.28 o 15 7 1 39.33 50.87 85.16 o -16 8 1 69.74 106.00 59.85 o -14 8 1 208.64 134.33 42.66 o -12 8 1 383.40 438.74 56.00 o -10 8 1 285.21 282.50 45.14 o -8 8 1 30.51 29.75 21.59 o -6 8 1 305.95 341.33 28.23 o -4 8 1 91.22 82.15 16.30 o -2 8 1 5302.49 5717.88 131.10 o 0 8 1 1565.60 1646.43 43.14 o 2 8 1 2228.26 2087.16 109.05 o 4 8 1 5902.34 5964.72 164.48 o 6 8 1 422.16 400.80 47.37 o 8 8 1 92.27 114.12 35.27 o 10 8 1 107.99 149.34 45.69 o 12 8 1 21.48 43.97 33.02 o 14 8 1 32.32 69.17 41.68 o -15 9 1 325.87 463.74 81.12 o -13 9 1 356.48 360.28 55.67 o -11 9 1 395.44 386.79 55.48 o -9 9 1 75.27 80.30 33.33 o -7 9 1 11.96 20.28 22.46 o -5 9 1 229.56 246.71 31.01 o -3 9 1 785.43 793.02 46.24 o -1 9 1 392.32 473.62 48.83 o 1 9 1 1043.29 1080.06 58.03 o 3 9 1 46.78 95.33 32.45 o 5 9 1 307.57 362.63 57.44 o 7 9 1 108.09 80.42 34.82 o 9 9 1 2.12 12.73 32.70 o 11 9 1 460.16 358.67 121.84 o 13 9 1 10.91 28.06 37.22 o -14 10 1 185.84 186.83 65.00 o -12 10 1 196.18 244.21 48.19 o -10 10 1 113.92 87.53 36.56 o -8 10 1 272.53 231.85 42.54 o -6 10 1 1116.48 1097.41 58.75 o -4 10 1 132.04 166.54 28.11 o -2 10 1 1091.27 943.07 139.95 o 0 10 1 555.31 509.52 46.64 o 2 10 1 1460.63 1437.28 80.41 o 4 10 1 1038.88 1142.32 147.18 o 6 10 1 1497.99 1468.76 87.48 o 8 10 1 45.93 73.18 35.41 o 10 10 1 54.00 99.91 50.84 o 12 10 1 537.34 477.37 61.65 o 14 10 1 54.38 74.82 42.06 o -13 11 1 6.07 18.93 41.15 o -11 11 1 51.56 120.83 42.24 o -9 11 1 582.46 529.92 68.21 o -7 11 1 913.74 906.82 58.50 o -5 11 1 93.06 119.96 29.65 o -3 11 1 870.29 952.72 71.63 o -1 11 1 963.27 940.28 61.82 o 1 11 1 825.29 689.90 64.58 o 3 11 1 1.52 26.68 32.87 o 5 11 1 228.24 272.75 48.59 o 7 11 1 1.97 -3.09 31.36 o 9 11 1 50.83 6.63 98.25 o 11 11 1 27.12 7.46 65.41 o 13 11 1 90.09 140.42 47.62 o -14 12 1 9.18 19.17 48.05 o -12 12 1 23.27 96.14 44.49 o -10 12 1 1088.64 999.05 83.19 o -8 12 1 635.72 668.35 87.28 o -6 12 1 1472.67 1549.76 95.12 o -4 12 1 21.24 35.79 36.38 o -2 12 1 485.51 421.29 56.57 o 0 12 1 743.64 692.42 59.60 o 2 12 1 284.55 300.31 52.67 o 4 12 1 700.27 653.60 69.15 o 6 12 1 45.64 46.60 36.69 o 8 12 1 507.58 524.89 88.15 o 10 12 1 351.61 288.12 72.58 o 12 12 1 24.36 86.28 60.33 o -11 13 1 6.18 -24.67 44.37 o -9 13 1 191.15 236.05 68.59 o -7 13 1 281.80 284.32 53.96 o -5 13 1 7.48 -32.89 32.10 o -3 13 1 288.11 312.16 51.57 o -1 13 1 2992.20 2717.56 99.86 o 1 13 1 751.70 749.77 75.51 o 3 13 1 3050.44 2844.71 121.17 o 5 13 1 1852.64 1865.75 117.13 o 7 13 1 256.79 253.70 54.21 o 9 13 1 356.33 275.14 76.74 o 11 13 1 92.29 201.36 73.25 o -10 14 1 16.77 70.61 59.84 o -8 14 1 109.41 98.42 57.80 o -6 14 1 625.35 614.60 75.54 o -4 14 1 443.54 550.77 68.32 o -2 14 1 570.32 607.88 70.50 o 0 14 1 420.71 540.20 60.05 o 2 14 1 261.19 309.83 57.34 o 4 14 1 86.93 149.66 47.53 o 6 14 1 302.32 387.16 63.75 o 8 14 1 203.36 135.57 72.99 o 10 14 1 62.09 180.57 69.27 o -9 15 1 19.86 20.11 53.74 o -7 15 1 365.98 436.34 88.44 o -5 15 1 1112.70 1073.63 94.92 o -3 15 1 2358.56 2057.80 120.29 o -1 15 1 73.99 69.75 44.42 o 1 15 1 125.23 146.32 49.16 o 3 15 1 746.40 851.65 85.59 o 5 15 1 1057.73 922.37 94.91 o 7 15 1 161.70 181.19 54.32 o -8 16 1 156.38 100.22 60.95 o -6 16 1 624.81 654.21 79.24 o -4 16 1 488.32 467.45 83.09 o -2 16 1 176.48 132.79 49.53 o 0 16 1 65.70 74.17 45.08 o 2 16 1 28.74 98.10 48.63 o 4 16 1 105.16 158.81 78.45 o 6 16 1 16.67 92.88 50.27 o -5 17 1 582.34 620.90 81.79 o -3 17 1 112.79 120.02 50.84 o -1 17 1 95.87 104.20 62.95 o 1 17 1 108.97 194.09 55.60 o 3 17 1 273.93 277.30 101.29 o -18 0 2 160.58 211.19 98.46 o -16 0 2 1086.38 1436.38 169.14 o -14 0 2 1430.62 1560.26 154.77 o -12 0 2 2859.50 2761.00 169.25 o -10 0 2 4729.33 4829.81 136.96 o -8 0 2 1218.68 1191.36 58.24 o -6 0 2 12565.43 13427.58 428.81 o -4 0 2 8537.66 10056.34 214.93 o -2 0 2 9732.39 9973.12 313.94 o 0 0 2 24.59 17.76 11.70 o 4 0 2 8849.58 9049.78 320.91 o 6 0 2 15015.73 15215.96 510.11 o 8 0 2 14263.27 13668.14 476.97 o 10 0 2 3217.00 3132.54 173.11 o 12 0 2 42.66 41.04 31.93 o 14 0 2 794.23 907.18 129.67 o 16 0 2 196.12 379.69 101.46 o -19 1 2 481.91 500.05 88.85 o -17 1 2 755.52 1045.36 111.12 o -15 1 2 301.06 226.87 60.15 o -13 1 2 2178.13 2318.74 115.85 o -11 1 2 5220.52 4923.04 124.30 o -9 1 2 3689.53 3359.56 71.89 o -7 1 2 12.48 32.53 9.24 o -5 1 2 3264.32 3829.08 83.16 o -3 1 2 13050.46 14103.00 299.28 o -1 1 2 38485.65 42562.86 587.69 o 1 1 2 11541.90 11939.04 272.95 o 3 1 2 6499.96 7340.37 188.57 o 5 1 2 4840.80 5031.01 154.99 o 7 1 2 3226.55 2903.83 109.31 o 9 1 2 17.37 12.10 22.28 o 11 1 2 377.83 427.42 48.69 o 13 1 2 701.59 755.99 79.66 o 15 1 2 462.36 336.24 65.07 o -18 2 2 34.84 122.81 142.87 o -16 2 2 33.14 15.96 85.00 o -14 2 2 1040.33 1027.34 121.15 o -12 2 2 615.45 635.36 67.93 o -10 2 2 1639.23 1586.88 47.17 o -8 2 2 23.90 7.37 8.81 o -6 2 2 1280.16 1485.49 48.67 o -4 2 2 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