#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232238.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_2232238_Fobs loop_ _publ_author_name 'Liu, Ying-Ying' 'Wang, Xing' 'Yan, Yong-Sheng' _publ_section_title ; Poly[[\m~2~-2,2'-diethyl-1,1'-(butane-1,4-diyl)diimidazole-\k^2^N^3^:N^3'^](\m~2~-5-hydroxyisophthalato-\k^2^O^1^:O^3^)zinc] ; _journal_coeditor_code FJ2452 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1477 _journal_volume 67 _journal_year 2011 _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 103.933 _cell_angle_gamma 90.000 _cell_length_a 13.5120 _cell_length_b 12.7650 _cell_length_c 13.5910 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7507 _[local]_cod_data_source_file fj2452Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 0 602.53 531.86 17.00 o 8 0 0 5.66 4.49 5.55 o 10 0 0 370.55 305.33 20.61 o 12 0 0 1856.20 1967.40 81.28 o 14 0 0 196.15 218.59 36.13 o 16 0 0 366.35 410.55 50.71 o 1 1 0 20606.87 21620.78 209.26 o 2 1 0 220.20 210.03 7.67 o 3 1 0 1144.26 1163.54 18.47 o 4 1 0 4.49 8.04 3.18 o 5 1 0 3741.07 3759.89 37.95 o 6 1 0 750.51 783.83 16.19 o 7 1 0 1373.83 1233.81 29.03 o 8 1 0 444.09 476.07 14.87 o 9 1 0 51.78 53.80 7.62 o 10 1 0 238.51 268.81 16.87 o 11 1 0 2013.66 1982.74 53.71 o 12 1 0 0.01 5.16 8.31 o 13 1 0 1163.61 1166.94 86.33 o 14 1 0 23.10 25.05 13.42 o 15 1 0 4.34 7.08 19.95 o 16 1 0 0.08 22.19 16.36 o 17 1 0 309.93 306.10 44.54 o 0 2 0 19695.42 18663.63 254.24 o 1 2 0 1033.11 1149.90 14.70 o 2 2 0 2298.06 2279.33 23.35 o 3 2 0 16797.74 17855.05 129.26 o 4 2 0 5665.87 5766.10 62.91 o 5 2 0 270.06 269.51 8.75 o 6 2 0 11993.12 12092.75 96.21 o 7 2 0 442.01 469.06 13.49 o 8 2 0 251.21 268.44 11.67 o 9 2 0 0.67 2.83 4.91 o 10 2 0 317.57 305.53 17.86 o 11 2 0 481.11 456.27 22.81 o 12 2 0 1813.49 1854.37 44.57 o 13 2 0 40.99 33.49 11.25 o 14 2 0 272.03 284.76 53.36 o 15 2 0 4.53 11.62 14.11 o 16 2 0 50.33 69.77 29.22 o 1 3 0 928.23 947.53 13.13 o 2 3 0 10247.94 10280.89 78.75 o 3 3 0 21158.56 22717.87 188.32 o 4 3 0 4601.27 4962.67 49.46 o 5 3 0 14149.99 14742.67 116.39 o 6 3 0 350.62 382.15 12.90 o 7 3 0 3061.15 2957.19 35.48 o 8 3 0 235.83 251.33 14.67 o 9 3 0 1050.75 1084.47 42.85 o 10 3 0 540.25 532.47 22.40 o 11 3 0 834.79 808.91 35.68 o 12 3 0 208.97 191.67 31.79 o 13 3 0 594.11 626.02 28.93 o 14 3 0 17.34 43.99 13.30 o 15 3 0 13.64 37.96 24.32 o 16 3 0 18.72 58.38 30.34 o 0 4 0 12283.04 11579.62 119.90 o 1 4 0 9.75 3.16 3.71 o 2 4 0 2005.38 2053.00 24.44 o 3 4 0 960.77 927.88 16.46 o 4 4 0 5689.63 5931.13 55.83 o 5 4 0 279.06 272.98 12.29 o 6 4 0 66.44 30.23 11.45 o 7 4 0 1.20 4.11 4.64 o 8 4 0 2765.78 2798.09 52.14 o 9 4 0 6.16 -4.23 6.23 o 10 4 0 35.70 35.71 9.51 o 11 4 0 278.26 255.10 18.41 o 12 4 0 636.39 669.29 28.29 o 13 4 0 5.70 1.62 11.38 o 14 4 0 91.87 97.95 37.45 o 15 4 0 101.09 114.17 50.50 o 16 4 0 70.49 44.45 29.34 o 1 5 0 5397.15 5215.46 47.09 o 2 5 0 613.16 543.08 12.40 o 3 5 0 3964.48 4077.30 42.46 o 4 5 0 1787.89 1905.48 27.40 o 5 5 0 3562.03 3465.19 87.63 o 6 5 0 257.67 246.31 15.28 o 7 5 0 1127.22 1041.02 23.06 o 8 5 0 15.01 19.83 6.48 o 9 5 0 0.80 2.67 6.55 o 10 5 0 1.65 7.09 7.86 o 11 5 0 564.79 509.70 31.89 o 12 5 0 2.00 4.39 10.81 o 13 5 0 719.37 674.15 39.60 o 14 5 0 341.79 350.16 52.60 o 15 5 0 6.08 -5.82 14.83 o 16 5 0 90.93 148.40 37.25 o 0 6 0 3604.45 3507.92 51.06 o 1 6 0 336.76 308.58 8.94 o 2 6 0 3851.64 4074.45 37.09 o 3 6 0 6779.11 7410.71 58.12 o 4 6 0 115.87 116.72 8.10 o 5 6 0 281.59 309.52 15.12 o 6 6 0 489.10 500.78 16.07 o 7 6 0 6.84 10.33 5.90 o 8 6 0 499.78 513.62 18.48 o 9 6 0 480.00 486.85 29.84 o 10 6 0 141.03 145.13 20.12 o 11 6 0 71.57 82.31 17.62 o 12 6 0 787.55 735.41 92.38 o 13 6 0 316.87 333.94 31.37 o 14 6 0 119.49 139.60 32.14 o 15 6 0 287.07 247.16 31.63 o 16 6 0 49.00 24.38 26.80 o 1 7 0 6675.30 6820.45 56.10 o 2 7 0 2910.88 2895.43 34.45 o 3 7 0 135.47 157.06 7.27 o 4 7 0 531.26 528.73 15.48 o 5 7 0 21.27 26.55 5.93 o 6 7 0 387.49 407.69 20.61 o 7 7 0 1065.47 1055.06 31.58 o 8 7 0 6.17 -4.02 9.63 o 9 7 0 38.62 43.64 12.30 o 10 7 0 76.82 90.40 14.91 o 11 7 0 480.37 469.39 32.70 o 12 7 0 27.33 35.73 15.32 o 13 7 0 269.08 287.21 30.70 o 14 7 0 174.60 204.63 28.58 o 15 7 0 0.32 17.71 25.21 o 0 8 0 4823.79 5057.93 62.34 o 1 8 0 1370.64 1318.93 30.52 o 2 8 0 1189.81 1099.58 20.65 o 3 8 0 2817.87 2907.43 38.33 o 4 8 0 867.49 878.99 26.27 o 5 8 0 14.91 12.49 10.61 o 6 8 0 315.55 323.99 19.05 o 7 8 0 281.82 245.90 18.30 o 8 8 0 747.96 718.28 28.28 o 9 8 0 231.33 255.22 20.43 o 10 8 0 187.61 150.31 18.06 o 11 8 0 249.17 238.32 26.67 o 12 8 0 312.02 276.14 29.55 o 13 8 0 0.58 -12.47 12.47 o 14 8 0 163.40 179.44 81.28 o 15 8 0 53.34 80.63 33.82 o 1 9 0 247.73 251.46 19.34 o 2 9 0 790.21 800.40 22.37 o 3 9 0 34.16 44.04 8.87 o 4 9 0 395.02 436.84 20.62 o 5 9 0 198.34 192.94 15.84 o 6 9 0 463.71 487.93 32.92 o 7 9 0 346.42 380.10 22.67 o 8 9 0 475.73 498.72 26.38 o 9 9 0 4.03 17.23 10.89 o 10 9 0 699.36 666.47 47.76 o 11 9 0 98.85 64.10 16.71 o 12 9 0 29.66 21.02 15.59 o 13 9 0 309.62 271.77 31.97 o 14 9 0 56.73 73.43 31.99 o 0 10 0 685.10 620.21 28.05 o 1 10 0 360.69 375.62 15.02 o 2 10 0 483.35 496.78 36.09 o 3 10 0 537.27 530.44 39.55 o 4 10 0 508.85 528.08 23.11 o 5 10 0 136.34 163.38 16.11 o 6 10 0 66.86 81.85 13.44 o 7 10 0 414.08 425.44 24.67 o 8 10 0 520.96 527.27 27.92 o 9 10 0 1050.47 990.44 43.21 o 10 10 0 31.24 23.67 12.74 o 11 10 0 134.16 134.84 24.82 o 12 10 0 25.60 22.93 27.39 o 13 10 0 7.07 11.82 16.18 o 14 10 0 12.17 38.13 27.15 o 1 11 0 319.81 364.38 21.22 o 2 11 0 2686.65 2696.07 65.78 o 3 11 0 9.88 12.72 8.13 o 4 11 0 1420.42 1387.02 38.02 o 5 11 0 57.57 46.59 11.29 o 6 11 0 12.50 5.81 9.35 o 7 11 0 692.49 701.20 31.51 o 8 11 0 230.86 173.49 19.74 o 9 11 0 23.15 10.87 10.71 o 10 11 0 189.68 195.45 21.83 o 11 11 0 15.33 14.38 13.45 o 12 11 0 25.59 43.78 16.20 o 13 11 0 38.89 38.55 27.63 o 0 12 0 7.60 -11.10 13.28 o 1 12 0 621.35 603.03 27.59 o 2 12 0 30.21 44.13 16.44 o 3 12 0 1362.42 1371.35 91.35 o 4 12 0 171.83 196.95 24.20 o 5 12 0 156.96 201.07 19.48 o 6 12 0 280.15 277.08 22.30 o 7 12 0 39.47 32.40 13.18 o 8 12 0 81.78 83.01 16.67 o 9 12 0 211.44 230.10 33.16 o 10 12 0 0.23 1.20 12.47 o 11 12 0 14.84 -5.80 12.20 o 12 12 0 31.52 18.44 21.30 o 1 13 0 94.46 113.52 21.58 o 2 13 0 1314.98 1333.04 42.35 o 3 13 0 53.99 44.41 16.48 o 4 13 0 369.52 485.58 34.85 o 5 13 0 235.60 227.53 27.86 o 6 13 0 5.40 -8.51 15.01 o 7 13 0 136.60 131.81 25.51 o 8 13 0 341.22 314.54 26.10 o 9 13 0 1.35 5.94 13.13 o 10 13 0 138.93 129.29 23.24 o 11 13 0 9.21 -6.73 20.75 o 0 14 0 122.97 139.90 35.59 o 1 14 0 318.29 288.31 71.46 o 2 14 0 11.32 -4.92 15.10 o 3 14 0 314.45 403.74 31.09 o 4 14 0 0.87 13.77 16.16 o 5 14 0 214.86 192.79 27.81 o 6 14 0 121.05 92.01 23.21 o 7 14 0 266.62 274.97 32.63 o 8 14 0 2.86 -4.56 17.38 o 9 14 0 346.24 352.78 38.15 o 1 15 0 208.18 291.43 34.09 o 2 15 0 284.93 292.00 33.53 o 3 15 0 127.77 125.65 34.21 o 4 15 0 371.39 393.77 50.71 o 5 15 0 2.86 -11.18 16.46 o 6 15 0 17.95 -4.54 17.14 o 7 15 0 0.19 -7.82 16.99 o 8 15 0 66.02 68.95 25.25 o 0 16 0 43.52 73.91 33.94 o 1 16 0 132.09 151.48 29.05 o 2 16 0 6.55 2.31 19.02 o 3 16 0 212.01 275.85 36.63 o 4 16 0 4.65 -2.58 18.95 o 5 16 0 42.30 21.90 31.76 o -17 0 1 149.28 108.56 34.47 o -15 0 1 183.40 143.32 32.76 o -13 0 1 817.03 809.00 53.60 o -11 0 1 463.95 484.99 26.25 o -9 0 1 5201.35 5237.63 102.06 o -7 0 1 10.56 13.41 5.82 o -5 0 1 783.86 857.05 33.88 o -3 0 1 35.14 44.51 8.32 o -1 0 1 7672.58 7919.65 114.69 o 1 0 1 23965.12 24810.14 333.99 o 3 0 1 5735.09 5707.44 67.07 o 5 0 1 153.58 180.76 11.35 o 7 0 1 1179.11 1213.88 47.16 o 11 0 1 70.66 54.37 12.59 o 13 0 1 281.84 266.28 36.01 o 15 0 1 30.87 52.95 25.26 o 17 0 1 2.82 -14.99 24.79 o -17 1 1 0.09 3.51 16.74 o -16 1 1 270.83 267.76 30.85 o -15 1 1 2.60 2.45 12.67 o -14 1 1 208.64 277.05 28.14 o -13 1 1 65.85 57.59 15.97 o -12 1 1 1051.59 934.63 62.22 o -11 1 1 46.65 62.67 10.90 o -10 1 1 3002.67 3023.47 43.20 o -9 1 1 1.75 -0.49 4.86 o -8 1 1 53.22 45.58 6.45 o -7 1 1 414.71 442.59 13.08 o -6 1 1 26.16 24.76 4.51 o -5 1 1 236.68 234.09 8.46 o -4 1 1 2490.14 2328.38 30.94 o -3 1 1 24634.31 25557.29 207.13 o -2 1 1 3319.56 3323.57 35.15 o -1 1 1 1307.04 1452.56 20.45 o 0 1 1 2182.40 2395.74 28.48 o 1 1 1 7009.52 6750.73 70.36 o 2 1 1 7379.10 7551.83 66.41 o 3 1 1 18860.42 19569.85 159.35 o 4 1 1 660.95 616.51 12.41 o 5 1 1 393.40 371.80 10.77 o 6 1 1 138.43 131.37 7.86 o 7 1 1 171.87 170.58 9.43 o 8 1 1 1898.15 1768.21 29.23 o 9 1 1 231.73 253.29 12.82 o 10 1 1 820.80 810.00 35.11 o 11 1 1 50.47 63.02 13.14 o 12 1 1 241.68 245.04 25.14 o 13 1 1 272.67 245.66 24.85 o 14 1 1 883.52 917.96 45.87 o 15 1 1 35.33 29.31 19.57 o 16 1 1 74.83 67.79 21.26 o -16 2 1 20.17 16.21 15.69 o -15 2 1 336.91 331.37 31.18 o -14 2 1 104.29 103.61 20.18 o -13 2 1 0.30 6.41 9.43 o -12 2 1 3.71 2.17 8.12 o -11 2 1 1332.42 1317.70 37.37 o -10 2 1 63.82 88.52 11.60 o -9 2 1 143.38 153.68 10.10 o -8 2 1 4168.98 4344.86 48.54 o -7 2 1 3292.16 3383.48 40.22 o -6 2 1 94.19 78.86 8.44 o -5 2 1 2137.85 1965.82 27.11 o -4 2 1 20067.10 20640.81 150.94 o -3 2 1 17244.90 17568.66 128.02 o -2 2 1 19759.88 20625.38 168.50 o -1 2 1 5437.73 5401.44 50.21 o 0 2 1 3380.60 3082.26 35.74 o 1 2 1 31916.28 33296.59 316.43 o 2 2 1 7592.70 7655.02 59.53 o 3 2 1 6360.50 5969.90 50.81 o 4 2 1 781.59 830.09 12.84 o 5 2 1 500.19 531.02 13.03 o 6 2 1 285.00 255.55 9.94 o 7 2 1 333.19 264.16 11.33 o 8 2 1 196.15 186.49 10.34 o 9 2 1 1450.33 1444.83 40.55 o 10 2 1 880.93 809.46 26.87 o 11 2 1 134.94 148.51 15.07 o 12 2 1 497.67 551.89 27.71 o 13 2 1 726.47 702.20 29.78 o 14 2 1 70.39 40.36 15.59 o 15 2 1 356.70 427.79 50.47 o 16 2 1 4.07 -5.43 22.61 o -16 3 1 593.74 699.03 66.17 o -15 3 1 2.34 -11.63 11.63 o -14 3 1 285.11 279.03 42.45 o -13 3 1 11.73 10.01 9.29 o -12 3 1 454.58 486.17 24.46 o -11 3 1 29.58 6.36 8.19 o -10 3 1 1177.43 1203.23 32.67 o -9 3 1 0.79 -0.17 6.09 o -8 3 1 8.70 5.88 11.02 o -7 3 1 3470.79 3661.28 57.39 o -6 3 1 46.23 42.19 6.29 o -5 3 1 1506.63 1567.17 24.58 o -4 3 1 20969.53 21498.73 158.42 o -3 3 1 1108.88 1142.00 17.95 o -2 3 1 523.45 516.38 11.02 o -1 3 1 10681.32 2690.28 4513.89 o 0 3 1 1636.68 1781.48 20.95 o 1 3 1 3745.38 3841.27 33.94 o 2 3 1 22203.88 22555.27 159.70 o 3 3 1 793.81 771.71 13.58 o 4 3 1 1414.71 1661.90 23.05 o 5 3 1 4.41 -0.61 2.93 o 6 3 1 1375.84 1313.40 20.82 o 7 3 1 2.86 1.17 3.59 o 8 3 1 2612.68 2696.98 49.93 o 9 3 1 1009.71 1045.41 29.24 o 10 3 1 1446.07 1430.07 35.94 o 11 3 1 44.84 58.96 13.37 o 12 3 1 421.12 430.79 23.69 o 13 3 1 2.68 4.51 9.51 o 14 3 1 600.80 634.11 38.70 o 15 3 1 43.39 43.56 26.03 o 16 3 1 134.27 139.19 37.07 o -16 4 1 4.15 39.08 25.74 o -15 4 1 442.26 512.76 38.02 o -14 4 1 140.17 140.81 26.74 o -13 4 1 1.20 6.33 11.07 o -12 4 1 574.83 560.03 26.56 o -11 4 1 2389.31 2290.34 48.46 o -10 4 1 320.55 309.14 18.79 o -9 4 1 686.12 669.52 32.42 o -8 4 1 51.60 61.79 8.90 o -7 4 1 1413.69 1487.93 27.81 o -6 4 1 177.32 210.76 10.91 o -5 4 1 15357.70 15590.45 281.56 o -4 4 1 323.49 308.00 14.47 o -3 4 1 2297.54 2364.20 36.52 o -2 4 1 13924.00 13439.30 387.81 o -1 4 1 3407.03 3306.03 155.02 o 0 4 1 386.24 404.86 9.83 o 1 4 1 8770.23 8805.38 69.33 o 2 4 1 3220.13 3135.55 31.46 o 3 4 1 6063.82 5667.45 51.13 o 4 4 1 6791.68 7067.40 71.73 o 5 4 1 25.01 27.04 4.92 o 6 4 1 7.54 16.67 3.72 o 7 4 1 3330.95 3419.00 44.00 o 8 4 1 184.12 176.33 13.14 o 9 4 1 4094.18 4005.64 61.07 o 10 4 1 593.78 560.61 23.36 o 11 4 1 179.97 192.28 17.02 o 12 4 1 96.18 70.18 16.99 o 13 4 1 635.80 635.62 40.67 o 14 4 1 34.35 31.85 33.41 o 15 4 1 183.28 190.40 34.09 o -16 5 1 42.93 42.44 27.92 o -15 5 1 40.46 53.78 22.08 o -14 5 1 27.47 35.59 15.88 o -13 5 1 131.59 140.21 22.67 o -12 5 1 517.75 569.75 35.13 o -11 5 1 237.35 293.48 22.52 o -10 5 1 2091.15 2200.04 45.95 o -9 5 1 59.81 64.56 9.28 o -8 5 1 594.67 604.02 19.35 o -7 5 1 95.32 113.55 9.64 o -6 5 1 1418.44 1308.36 25.34 o -5 5 1 697.38 683.38 24.22 o -4 5 1 4424.56 4553.85 80.89 o -3 5 1 363.61 314.85 23.91 o -2 5 1 9274.66 9540.32 82.20 o -1 5 1 1611.07 1711.04 19.98 o 0 5 1 209.79 251.98 17.97 o 1 5 1 723.74 695.89 16.05 o 2 5 1 9476.75 9204.17 118.27 o 3 5 1 11135.91 12092.67 103.76 o 4 5 1 130.21 150.23 7.87 o 5 5 1 1281.84 1137.43 21.07 o 6 5 1 1252.35 1264.06 23.82 o 7 5 1 1779.33 1773.80 30.51 o 8 5 1 1166.07 1154.20 33.32 o 9 5 1 3.14 -7.94 7.94 o 10 5 1 579.52 658.95 49.11 o 11 5 1 1.80 -1.45 10.96 o 12 5 1 365.82 354.01 29.76 o 13 5 1 3.07 5.87 12.61 o 14 5 1 356.47 386.96 40.29 o 15 5 1 135.19 157.51 25.75 o 16 5 1 9.06 -19.13 19.13 o -16 6 1 0.56 8.09 23.79 o -15 6 1 231.85 219.01 61.18 o -14 6 1 260.14 217.58 45.81 o -13 6 1 0.33 0.23 13.46 o -12 6 1 2.61 2.52 11.73 o -11 6 1 1302.43 1265.54 48.14 o -10 6 1 104.14 100.52 19.80 o -9 6 1 456.04 494.80 21.36 o -8 6 1 39.07 37.60 8.11 o -7 6 1 0.88 4.45 5.54 o -6 6 1 1612.57 1610.93 43.56 o -5 6 1 1455.42 1339.53 25.33 o -4 6 1 228.05 194.01 10.07 o -3 6 1 2313.42 2467.31 27.00 o -2 6 1 3183.58 3159.94 31.52 o -1 6 1 216.13 251.63 8.23 o 0 6 1 276.17 302.36 10.68 o 1 6 1 14715.47 14895.10 115.74 o 2 6 1 19.10 36.37 6.12 o 3 6 1 2487.46 2450.34 30.36 o 4 6 1 2135.26 2043.18 28.25 o 5 6 1 0.48 5.74 6.08 o 6 6 1 6.24 0.48 4.69 o 7 6 1 1264.93 1301.81 33.63 o 8 6 1 0.04 0.22 8.62 o 9 6 1 1348.57 1280.26 44.60 o 10 6 1 212.63 209.99 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