#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018028.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_2018028_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 118.545 _cell_angle_gamma 90.000 _cell_length_a 17.4502 _cell_length_b 15.4800 _cell_length_c 12.6357 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file em3039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100527bm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.86 _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 113131.16 121716.13 2682.77 o 4 0 0 9124.47 9289.56 250.02 o 6 0 0 16387.94 16257.51 427.81 o 10 0 0 8740.33 8298.50 297.79 o 12 0 0 370.64 391.86 85.37 o 14 0 0 290.15 461.96 96.20 o 16 0 0 1570.80 1604.54 177.95 o 18 0 0 230.12 277.93 98.83 o 1 1 0 27085.03 26813.97 714.88 o 3 1 0 5748.40 6479.18 131.09 o 5 1 0 4714.05 4584.44 113.73 o 7 1 0 6197.54 5958.22 419.19 o 9 1 0 18090.13 15893.56 455.39 o 11 1 0 3012.51 2744.17 154.97 o 13 1 0 556.35 750.45 77.81 o 15 1 0 1216.50 1515.90 118.02 o 17 1 0 507.50 599.55 93.42 o 0 2 0 21730.19 25066.73 612.99 o 2 2 0 31904.76 36227.46 424.46 o 4 2 0 12073.93 12039.41 184.92 o 6 2 0 28308.83 30178.75 433.01 o 8 2 0 12886.66 13195.16 664.54 o 10 2 0 4514.79 4602.00 251.34 o 12 2 0 2981.48 3108.29 169.25 o 14 2 0 1590.89 1816.01 113.07 o 16 2 0 514.15 685.87 137.16 o 18 2 0 251.78 372.46 82.49 o 1 3 0 3480.09 3701.96 55.79 o 3 3 0 27534.81 30754.82 370.18 o 5 3 0 12148.16 12222.23 210.74 o 7 3 0 9151.43 8933.34 164.12 o 9 3 0 3609.88 3475.71 96.41 o 11 3 0 4460.52 4432.38 194.29 o 13 3 0 2628.01 2677.68 162.52 o 15 3 0 437.66 453.99 143.15 o 17 3 0 201.04 296.64 147.75 o 0 4 0 5225.53 4981.54 103.23 o 2 4 0 14580.92 15257.05 193.70 o 4 4 0 24111.77 25251.49 315.64 o 6 4 0 18329.29 18999.19 297.60 o 8 4 0 8984.45 9062.69 195.48 o 10 4 0 5743.21 5349.80 132.17 o 12 4 0 1138.30 1053.16 134.94 o 14 4 0 1069.76 1150.46 124.93 o 16 4 0 548.63 810.02 228.43 o 18 4 0 228.37 349.68 291.80 o 1 5 0 3544.11 3552.48 59.96 o 3 5 0 17646.11 18623.39 259.38 o 5 5 0 26296.45 27795.96 492.41 o 7 5 0 9609.55 9296.69 227.00 o 9 5 0 3482.14 3403.53 143.49 o 11 5 0 3366.95 3205.38 102.93 o 13 5 0 1779.25 1509.49 118.20 o 15 5 0 933.45 1116.00 110.46 o 17 5 0 522.82 796.65 643.85 o 0 6 0 2864.40 3195.95 99.16 o 2 6 0 9882.11 9747.92 202.55 o 4 6 0 16123.91 16202.74 218.14 o 6 6 0 6252.02 6214.78 111.05 o 8 6 0 8668.78 9155.10 156.95 o 10 6 0 1471.29 1531.37 69.49 o 12 6 0 2342.77 2339.11 91.23 o 14 6 0 330.78 340.71 183.95 o 16 6 0 246.51 769.44 275.47 o 1 7 0 16681.77 17362.14 225.62 o 3 7 0 25669.78 26836.25 338.14 o 5 7 0 15169.18 14959.23 211.06 o 7 7 0 11282.18 11532.51 181.11 o 9 7 0 5994.94 5683.45 134.52 o 11 7 0 4346.34 4117.61 136.00 o 13 7 0 1793.76 1966.66 107.87 o 15 7 0 527.91 513.01 108.35 o 17 7 0 121.97 130.84 65.83 o 0 8 0 9557.49 10128.56 207.22 o 2 8 0 20415.14 20742.63 269.30 o 4 8 0 8074.50 8179.91 130.89 o 6 8 0 7865.21 7986.03 136.90 o 8 8 0 4564.53 4558.07 136.46 o 10 8 0 1985.14 1795.59 83.02 o 12 8 0 1417.35 1549.49 117.57 o 14 8 0 1283.50 1510.99 305.18 o 16 8 0 89.69 80.60 63.86 o 1 9 0 17045.80 17641.61 237.59 o 3 9 0 10688.53 10926.42 162.69 o 5 9 0 2726.52 2411.14 80.86 o 7 9 0 2842.79 2788.29 120.58 o 9 9 0 1121.20 1164.15 73.81 o 11 9 0 1160.50 1318.49 86.27 o 13 9 0 1026.79 1034.99 86.55 o 15 9 0 528.24 725.28 151.52 o 0 10 0 9869.58 9523.90 207.66 o 2 10 0 15245.51 14580.26 288.00 o 4 10 0 8985.73 8224.08 169.91 o 6 10 0 1341.71 1250.25 65.19 o 8 10 0 1121.58 1126.14 95.74 o 10 10 0 660.85 674.96 63.94 o 12 10 0 1033.89 1173.59 89.59 o 14 10 0 677.94 728.89 98.76 o 16 10 0 213.53 297.59 73.09 o 1 11 0 1436.98 1350.68 60.62 o 3 11 0 897.68 912.40 53.91 o 5 11 0 8759.58 8431.74 199.10 o 7 11 0 3174.94 3012.68 103.73 o 9 11 0 1196.91 1378.57 81.93 o 11 11 0 1191.00 1141.30 87.17 o 13 11 0 576.59 675.29 77.29 o 15 11 0 304.97 414.45 82.92 o 0 12 0 6673.65 6023.68 266.77 o 2 12 0 5004.43 4631.53 162.63 o 4 12 0 8681.59 8315.00 197.01 o 6 12 0 2212.49 2114.39 85.78 o 8 12 0 1101.75 1140.68 78.00 o 10 12 0 1716.45 1630.10 92.49 o 12 12 0 528.26 650.59 72.28 o 14 12 0 254.58 326.10 88.24 o 1 13 0 963.82 931.36 85.81 o 3 13 0 1178.19 1199.37 97.04 o 5 13 0 900.88 1029.50 96.61 o 7 13 0 1998.81 2054.99 111.64 o 9 13 0 1172.51 1179.90 85.46 o 11 13 0 665.54 813.42 81.20 o 13 13 0 425.64 569.48 72.67 o 0 14 0 1112.99 1345.82 149.88 o 2 14 0 5387.40 5031.46 185.93 o 4 14 0 4675.54 4580.57 177.71 o 6 14 0 3387.74 2902.68 144.19 o 8 14 0 1000.38 1103.17 110.21 o 10 14 0 571.98 591.29 90.13 o 12 14 0 434.36 496.08 71.72 o 1 15 0 1624.27 1524.73 144.05 o 3 15 0 2382.63 2377.28 170.89 o 5 15 0 1601.78 1756.43 129.29 o 7 15 0 778.02 818.74 100.59 o 9 15 0 497.25 491.64 83.16 o 11 15 0 351.93 333.21 79.07 o 0 16 0 1655.70 1620.63 174.51 o 2 16 0 357.09 371.07 74.97 o 4 16 0 1262.53 1381.20 120.64 o 6 16 0 1219.21 1354.80 150.62 o 8 16 0 740.58 928.24 108.59 o 10 16 0 977.13 1176.98 198.56 o 1 17 0 1353.56 1434.50 129.12 o 3 17 0 390.76 370.01 75.97 o 5 17 0 259.76 274.70 71.66 o 7 17 0 522.67 709.26 103.24 o 0 18 0 1563.33 1773.47 196.34 o 2 18 0 971.17 907.27 173.85 o 4 18 0 250.14 309.37 109.33 o 6 18 0 275.32 254.00 79.24 o 1 19 0 886.34 938.22 281.54 o -19 1 1 24.13 28.51 51.08 o -17 1 1 0.13 -17.66 36.25 o -15 1 1 0.31 3.99 31.05 o -13 1 1 17.68 19.81 37.76 o -11 1 1 2011.57 1812.31 106.79 o -9 1 1 1310.47 1140.55 62.81 o -7 1 1 317.04 360.91 35.90 o -5 1 1 18129.43 17862.26 326.54 o -3 1 1 5213.75 5602.10 91.32 o -1 1 1 3250.80 3637.83 44.48 o 1 1 1 2830.09 2734.83 41.44 o 3 1 1 0.36 -4.87 10.40 o 5 1 1 40.60 79.26 21.10 o 7 1 1 204.25 332.75 41.00 o 9 1 1 245.26 377.58 73.87 o 11 1 1 9.83 35.31 27.33 o 13 1 1 59.32 34.32 57.87 o 15 1 1 124.44 186.03 63.36 o 17 1 1 285.89 448.94 93.60 o -18 2 1 5.88 36.49 50.89 o -16 2 1 133.49 159.04 48.95 o -14 2 1 6.40 12.82 48.10 o -12 2 1 22.88 -21.23 21.92 o -10 2 1 2059.07 1835.77 84.29 o -8 2 1 720.18 689.82 100.45 o -6 2 1 243.20 271.50 59.59 o -4 2 1 569.85 730.31 100.96 o -2 2 1 12394.07 13474.47 147.87 o 0 2 1 4251.86 4283.90 106.67 o 2 2 1 96703.42 107350.12 1091.97 o 4 2 1 15327.71 15603.59 196.85 o 6 2 1 786.53 977.13 42.92 o 8 2 1 498.96 445.06 46.70 o 10 2 1 479.72 462.97 55.86 o 12 2 1 7.49 -14.87 43.59 o 14 2 1 38.05 22.01 40.24 o 16 2 1 10.74 123.79 117.46 o 18 2 1 72.36 235.56 82.24 o -19 3 1 2.61 6.64 78.72 o -17 3 1 0.52 -5.00 42.29 o -15 3 1 6.79 2.60 34.17 o -13 3 1 56.80 69.04 38.95 o -11 3 1 111.26 154.62 37.18 o -9 3 1 3743.19 3449.19 115.83 o -7 3 1 6052.55 6376.33 219.75 o -5 3 1 9170.74 10225.12 166.32 o -3 3 1 665.21 575.12 18.28 o -1 3 1 145.35 179.87 12.07 o 1 3 1 63694.15 68689.51 878.99 o 3 3 1 7162.00 7112.83 105.24 o 5 3 1 862.30 841.70 24.57 o 7 3 1 7871.16 8239.46 125.62 o 9 3 1 140.87 180.89 36.72 o 11 3 1 1.83 13.37 33.24 o 13 3 1 9.00 -9.48 32.26 o 15 3 1 0.54 29.49 43.26 o 17 3 1 21.83 21.87 60.79 o -18 4 1 101.27 131.11 65.83 o -16 4 1 7.06 69.34 46.97 o -14 4 1 103.75 57.94 40.39 o -12 4 1 182.10 176.08 44.19 o -10 4 1 692.72 763.74 64.37 o -8 4 1 2752.08 2950.46 108.78 o -6 4 1 10374.31 11241.17 267.64 o -4 4 1 2171.47 2242.09 39.48 o -2 4 1 1543.31 1303.88 31.96 o 0 4 1 1299.43 1056.29 35.75 o 2 4 1 3940.55 4220.92 68.08 o 4 4 1 3172.13 3580.10 144.87 o 6 4 1 589.41 697.69 53.01 o 8 4 1 25.60 0.14 15.62 o 10 4 1 1.96 5.32 41.78 o 12 4 1 153.63 176.61 45.27 o 14 4 1 85.55 18.88 48.76 o 16 4 1 0.08 115.54 185.83 o -17 5 1 105.59 145.91 159.49 o -15 5 1 1.59 16.15 43.39 o -13 5 1 255.58 260.67 44.49 o -11 5 1 28.83 14.68 29.94 o -9 5 1 228.45 250.04 33.92 o -7 5 1 0.32 -18.17 19.01 o -5 5 1 2328.02 2562.70 45.63 o -3 5 1 2183.80 2367.57 49.53 o -1 5 1 2868.36 3234.51 58.65 o 1 5 1 4241.56 3853.84 81.05 o 3 5 1 9776.65 11289.87 156.35 o 5 5 1 1436.20 1397.39 56.75 o 7 5 1 653.62 719.48 39.86 o 9 5 1 228.99 222.02 33.66 o 11 5 1 26.05 0.40 23.51 o 13 5 1 0.42 6.95 53.27 o 15 5 1 11.99 4.00 48.01 o -18 6 1 5.15 112.78 157.93 o -16 6 1 75.09 127.21 51.63 o -14 6 1 214.07 217.19 47.52 o -12 6 1 0.58 -1.37 26.62 o -10 6 1 23.56 21.59 24.10 o -8 6 1 2440.13 2657.68 78.02 o -6 6 1 388.04 403.40 28.73 o -4 6 1 1336.36 1304.01 62.64 o -2 6 1 1237.70 1465.51 37.22 o 0 6 1 2196.68 2345.52 52.06 o 2 6 1 1696.59 1715.99 75.25 o 4 6 1 850.22 914.68 33.08 o 6 6 1 749.94 725.23 36.64 o 8 6 1 124.10 99.34 21.82 o 10 6 1 0.97 -2.82 19.81 o 12 6 1 24.21 15.71 37.31 o 14 6 1 93.66 131.50 75.84 o -17 7 1 62.31 302.23 170.24 o -15 7 1 0.87 8.85 55.79 o -13 7 1 5.26 15.16 32.38 o -11 7 1 366.60 421.44 41.63 o -9 7 1 716.81 798.16 47.91 o -7 7 1 95.02 93.08 27.30 o -5 7 1 175.07 160.54 15.61 o -3 7 1 1196.33 1216.11 42.79 o -1 7 1 357.39 348.82 29.07 o 1 7 1 191.17 248.54 16.34 o 3 7 1 1985.50 2214.72 70.12 o 5 7 1 2.68 13.83 13.56 o 7 7 1 88.44 86.09 20.77 o 9 7 1 351.49 372.48 37.42 o 11 7 1 23.71 -16.01 29.20 o 13 7 1 91.92 95.44 38.01 o 15 7 1 5.73 13.13 54.67 o -16 8 1 12.69 63.56 50.24 o -14 8 1 85.30 48.86 40.79 o -12 8 1 187.72 173.37 53.68 o -10 8 1 5.71 16.51 21.93 o -8 8 1 369.74 402.10 36.21 o -6 8 1 10.10 28.68 16.52 o -4 8 1 18.79 51.94 15.32 o -2 8 1 2003.22 2200.38 51.89 o 0 8 1 9.54 36.76 12.09 o 2 8 1 687.00 728.21 27.78 o 4 8 1 3276.06 3330.53 117.10 o 6 8 1 17.22 59.38 22.76 o 8 8 1 937.64 1055.38 67.46 o 10 8 1 430.77 467.83 53.49 o 12 8 1 138.29 147.60 40.34 o 14 8 1 4.77 -11.39 33.31 o 16 8 1 4.32 21.51 57.79 o -17 9 1 2.07 22.17 66.90 o -15 9 1 62.12 87.29 98.77 o -13 9 1 26.84 80.88 45.17 o -11 9 1 31.61 16.26 28.98 o -9 9 1 428.53 496.63 50.79 o -7 9 1 136.02 122.16 31.18 o -5 9 1 2.15 18.88 16.46 o -3 9 1 5.57 1.91 17.56 o -1 9 1 587.44 581.30 29.35 o 1 9 1 173.53 179.11 17.87 o 3 9 1 765.60 798.91 50.48 o 5 9 1 556.31 650.77 79.56 o 7 9 1 110.15 171.55 34.49 o 9 9 1 12.51 10.45 25.84 o 11 9 1 427.44 383.57 53.50 o 13 9 1 4.99 -23.59 30.57 o 15 9 1 23.34 32.97 48.15 o -16 10 1 3.18 30.93 81.12 o -14 10 1 0.03 62.45 64.05 o -12 10 1 18.32 35.39 46.95 o -10 10 1 1.16 27.32 28.51 o -8 10 1 309.98 222.02 38.02 o -6 10 1 878.79 962.14 60.01 o -4 10 1 87.40 121.58 21.81 o -2 10 1 71.63 61.31 17.08 o 0 10 1 2.22 6.56 18.13 o 2 10 1 75.14 56.70 22.12 o 4 10 1 44.92 44.47 24.55 o 6 10 1 250.05 312.13 42.50 o 8 10 1 0.11 11.84 24.52 o 10 10 1 15.17 -20.93 28.09 o 12 10 1 237.35 331.09 55.83 o 14 10 1 0.37 -43.04 40.56 o -15 11 1 71.84 140.85 150.56 o -13 11 1 68.39 83.25 53.29 o -11 11 1 23.91 6.27 31.84 o -9 11 1 267.23 259.94 43.77 o -7 11 1 846.04 784.96 60.73 o -5 11 1 393.89 417.59 43.53 o -3 11 1 27.86 47.34 32.95 o -1 11 1 3.35 -28.50 19.00 o 1 11 1 5.39 -17.70 20.95 o 3 11 1 948.28 971.09 60.19 o 5 11 1 2460.03 2313.14 132.01 o 7 11 1 212.36 255.77 43.26 o 9 11 1 24.64 58.56 33.37 o 11 11 1 5.02 -0.55 32.73 o 13 11 1 5.87 34.95 37.25 o -14 12 1 23.46 5.00 54.89 o -12 12 1 31.56 71.29 49.56 o -10 12 1 185.67 146.47 60.01 o -8 12 1 9.73 -8.31 26.66 o -6 12 1 150.12 120.14 33.87 o -4 12 1 267.45 271.02 53.74 o -2 12 1 0.14 -14.20 29.59 o 0 12 1 102.62 63.70 38.00 o 2 12 1 112.44 89.10 32.30 o 4 12 1 237.78 257.50 42.03 o 6 12 1 2.26 4.98 29.31 o 8 12 1 208.39 206.89 42.94 o 10 12 1 133.79 146.35 44.52 o 12 12 1 0.84 -10.48 36.68 o -13 13 1 0.01 35.45 94.68 o -11 13 1 51.33 35.00 39.41 o -9 13 1 145.44 127.99 57.19 o -7 13 1 22.65 -2.12 42.76 o -5 13 1 172.68 161.21 53.36 o -3 13 1 1255.46 1165.44 132.56 o -1 13 1 215.13 252.63 56.13 o 1 13 1 8.08 30.17 37.58 o 3 13 1 1382.22 1349.06 101.10 o 5 13 1 599.18 615.35 57.56 o 7 13 1 22.68 57.56 34.41 o 9 13 1 15.14 35.12 34.56 o 11 13 1 2.99 -21.61 38.03 o 13 13 1 15.98 61.99 47.43 o -12 14 1 9.72 124.18 61.20 o -10 14 1 57.73 43.62 49.45 o -8 14 1 18.18 29.58 44.66 o -6 14 1 275.09 163.65 59.08 o -4 14 1 598.42 596.22 82.02 o -2 14 1 726.80 816.14 87.87 o 0 14 1 1282.90 1216.50 153.17 o 2 14 1 80.81 73.52 44.48 o 4 14 1 134.03 149.22 52.97 o 6 14 1 12.66 34.00 51.71 o 8 14 1 8.09 13.09 34.69 o 10 14 1 0.02 43.65 39.26 o 12 14 1 97.97 180.19 55.61 o -11 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