#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018913.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_2018913_Fobs loop_ _publ_author_name 'Patra, Ranjan' 'Goldberg, Israel' _publ_section_title ; A one-dimensional coordination polymer of 5-[(imidazol-1-yl)methyl]benzene-1,3-dicarboxylic acid with Cu^II^ cations ; _journal_coeditor_code KU3092 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 344 _journal_page_last 347 _journal_volume 69 _journal_year 2013 _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 105.259 _cell_angle_gamma 90.000 _cell_length_a 7.5555 _cell_length_b 21.9603 _cell_length_c 9.8497 _exptl_crystal_F_000 726.00 _reflns_d_resolution_high 0.7617 _[local]_cod_data_source_file ku3092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound ra9' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.87 _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 3859.68 3903.71 83.35 o 4 0 0 2756.32 2830.43 63.36 o 6 0 0 64.57 84.31 10.28 o 8 0 0 430.17 438.39 23.94 o 1 1 0 1546.51 1728.71 26.74 o 2 1 0 5542.39 5562.20 87.05 o 3 1 0 926.27 827.98 16.45 o 4 1 0 136.45 149.90 6.13 o 5 1 0 648.00 644.16 14.51 o 6 1 0 3.57 5.79 5.22 o 7 1 0 88.90 93.52 8.06 o 8 1 0 32.80 18.48 8.50 o 9 1 0 1.72 -17.28 29.21 o 1 2 0 499.23 511.53 11.32 o 2 2 0 12186.99 11538.19 161.20 o 3 2 0 923.71 945.65 18.31 o 4 2 0 1157.57 1143.27 23.36 o 5 2 0 168.32 127.48 7.26 o 6 2 0 250.59 225.55 10.01 o 7 2 0 41.87 37.92 7.19 o 8 2 0 685.25 712.37 26.70 o 9 2 0 38.31 67.14 35.92 o 1 3 0 580.73 658.13 14.67 o 2 3 0 70.84 53.12 3.31 o 3 3 0 1561.88 1323.86 23.40 o 4 3 0 2432.10 2517.70 44.23 o 5 3 0 216.07 198.52 8.06 o 6 3 0 114.65 107.36 7.90 o 7 3 0 286.25 253.18 12.88 o 8 3 0 50.49 47.89 10.88 o 9 3 0 409.26 600.18 61.86 o 1 4 0 15095.70 15312.70 253.50 o 2 4 0 31.88 40.60 3.33 o 3 4 0 39.84 49.04 4.34 o 4 4 0 2212.01 2303.73 42.30 o 5 4 0 87.61 96.31 7.72 o 6 4 0 230.27 205.96 9.57 o 7 4 0 260.01 231.68 11.96 o 8 4 0 566.91 680.31 26.10 o 9 4 0 2.90 55.76 22.95 o 1 5 0 8207.05 7681.72 135.71 o 2 5 0 8.70 7.63 3.69 o 3 5 0 59.39 38.80 3.86 o 4 5 0 190.44 164.84 6.72 o 5 5 0 563.70 549.94 16.20 o 6 5 0 46.18 76.43 7.92 o 7 5 0 806.17 913.69 26.64 o 8 5 0 32.15 27.46 9.86 o 9 5 0 602.39 732.85 48.37 o 1 6 0 1078.40 1138.45 24.11 o 2 6 0 397.70 350.97 11.15 o 3 6 0 478.37 414.29 11.15 o 4 6 0 360.64 377.34 10.64 o 5 6 0 361.24 343.87 11.49 o 6 6 0 384.23 372.26 14.24 o 7 6 0 22.51 14.61 5.92 o 8 6 0 252.16 288.03 16.98 o 9 6 0 2.31 -11.76 23.12 o 1 7 0 8831.00 8456.05 151.14 o 2 7 0 280.42 407.04 12.01 o 3 7 0 807.03 670.41 16.03 o 4 7 0 69.93 50.89 4.92 o 5 7 0 1565.85 1676.61 35.11 o 6 7 0 16.50 14.89 6.26 o 7 7 0 384.08 385.24 16.37 o 8 7 0 1.24 27.46 15.97 o 9 7 0 557.91 726.43 46.87 o 1 8 0 5295.10 5842.79 107.42 o 2 8 0 3077.48 3216.61 63.49 o 3 8 0 220.28 196.17 8.68 o 4 8 0 281.03 267.40 9.73 o 5 8 0 200.37 177.93 8.89 o 6 8 0 674.24 680.31 19.89 o 7 8 0 79.08 53.83 7.86 o 8 8 0 121.83 136.78 21.45 o 9 8 0 13.47 -16.20 24.26 o 1 9 0 11476.97 11987.68 211.25 o 2 9 0 563.51 590.31 16.78 o 3 9 0 1158.56 1195.40 28.00 o 4 9 0 5.02 5.12 4.96 o 5 9 0 365.63 406.56 13.45 o 6 9 0 2.69 2.70 6.11 o 7 9 0 645.68 645.97 21.19 o 8 9 0 0.11 -19.84 23.23 o 9 9 0 222.70 203.58 35.01 o 0 10 0 1939.46 2470.11 111.28 o 1 10 0 866.17 973.70 34.94 o 2 10 0 2225.66 2092.71 44.68 o 3 10 0 656.89 699.08 20.16 o 4 10 0 797.06 766.77 21.11 o 5 10 0 0.73 2.26 5.65 o 6 10 0 674.53 718.10 21.06 o 7 10 0 38.55 26.97 7.42 o 8 10 0 141.23 160.88 42.00 o 1 11 0 1484.15 1418.22 38.57 o 2 11 0 767.39 786.02 21.38 o 3 11 0 2478.79 2566.94 54.31 o 4 11 0 153.37 137.35 9.21 o 5 11 0 456.61 450.44 15.67 o 6 11 0 35.34 20.70 6.72 o 7 11 0 283.80 304.86 14.14 o 8 11 0 116.74 148.74 42.13 o 0 12 0 3070.57 3465.78 150.05 o 1 12 0 2329.02 2413.62 51.49 o 2 12 0 2679.06 2470.11 52.09 o 3 12 0 732.73 758.22 22.95 o 4 12 0 215.03 204.26 11.23 o 5 12 0 186.51 166.06 10.74 o 6 12 0 692.33 696.57 22.64 o 7 12 0 15.60 14.17 6.91 o 8 12 0 62.25 135.12 41.82 o 1 13 0 571.86 558.35 21.96 o 2 13 0 525.29 560.59 19.18 o 3 13 0 474.60 505.61 18.21 o 4 13 0 33.93 18.48 7.67 o 5 13 0 460.58 507.23 17.70 o 6 13 0 145.80 124.27 10.89 o 7 13 0 24.72 22.81 10.47 o 8 13 0 5.92 53.83 43.86 o 0 14 0 2669.26 2421.81 117.22 o 2 14 0 1184.26 1408.37 36.65 o 3 14 0 151.39 124.00 11.14 o 4 14 0 180.41 176.03 12.64 o 5 14 0 39.98 30.81 8.33 o 6 14 0 199.50 205.96 13.33 o 7 14 0 89.27 103.45 26.17 o 8 14 0 315.12 337.71 59.09 o 1 15 0 15.27 10.65 7.77 o 2 15 0 3.02 10.34 8.04 o 3 15 0 2955.35 3061.81 71.18 o 4 15 0 89.40 71.31 12.07 o 5 15 0 639.23 691.55 24.43 o 6 15 0 6.90 7.83 8.79 o 7 15 0 875.64 961.10 57.60 o 8 15 0 26.19 13.72 30.61 o 0 16 0 72.15 45.93 14.20 o 1 16 0 8.79 6.92 7.52 o 2 16 0 1168.26 1225.23 35.86 o 3 16 0 132.61 125.61 14.14 o 4 16 0 865.19 918.02 29.59 o 5 16 0 61.26 44.33 8.57 o 6 16 0 297.64 344.32 19.01 o 7 16 0 0.55 7.38 29.04 o 1 17 0 338.96 296.59 16.00 o 2 17 0 476.47 476.59 19.76 o 3 17 0 294.89 276.43 17.04 o 4 17 0 506.23 483.37 22.53 o 5 17 0 991.52 1075.06 32.81 o 6 17 0 156.38 132.64 13.16 o 7 17 0 65.87 61.04 45.04 o 0 18 0 943.46 975.19 47.60 o 1 18 0 5.08 9.22 9.12 o 2 18 0 1269.60 1418.22 41.26 o 3 18 0 372.04 397.97 22.33 o 4 18 0 95.55 76.63 13.55 o 5 18 0 0.70 0.43 10.96 o 6 18 0 514.62 574.21 38.24 o 7 18 0 2.83 18.70 46.97 o 1 19 0 486.21 472.44 21.23 o 2 19 0 2.75 -4.81 11.06 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-11.93 21.89 o 1 25 0 104.82 97.96 20.27 o 2 25 0 0.74 6.26 17.33 o 3 25 0 237.20 290.87 32.50 o 4 25 0 88.81 78.10 32.00 o 0 26 0 102.55 93.52 31.56 o 1 26 0 104.26 145.85 27.62 o 2 26 0 16.53 42.91 25.43 o 3 26 0 195.71 146.43 27.38 o 4 26 0 490.75 601.36 44.98 o 1 27 0 408.62 484.95 43.53 o 2 27 0 2.72 -1.56 24.43 o 3 27 0 291.13 340.35 39.55 o 0 28 0 190.08 118.24 63.97 o 1 28 0 4.17 40.45 24.38 o 2 28 0 78.78 87.41 32.51 o -9 0 1 238.08 164.23 39.08 o -7 0 1 91.09 71.11 10.04 o -5 0 1 420.42 386.18 14.51 o -3 0 1 761.44 786.02 20.03 o -1 0 1 4520.32 4413.45 88.61 o 1 0 1 7241.21 7457.90 185.14 o 3 0 1 519.60 544.37 17.23 o 5 0 1 2406.35 2615.44 65.79 o 7 0 1 28.47 31.46 10.82 o -9 1 1 5.00 26.23 22.81 o -8 1 1 107.88 101.04 8.87 o -7 1 1 2.68 5.79 5.39 o -6 1 1 192.77 166.37 7.38 o -5 1 1 18.07 25.86 4.85 o -4 1 1 2117.44 2267.29 36.30 o -3 1 1 0.54 15.16 2.88 o -2 1 1 31996.19 31928.39 608.65 o -1 1 1 8134.73 7550.75 103.49 o 1 1 1 838.26 895.07 17.11 o 2 1 1 658.52 606.04 12.89 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274.46 9.86 o -2 7 1 2255.69 1967.17 41.21 o 0 7 1 152.04 133.73 7.72 o 1 7 1 1058.58 996.87 23.32 o 2 7 1 23.38 19.84 4.78 o 3 7 1 5.62 0.14 4.45 o 4 7 1 3750.39 3938.02 68.75 o 5 7 1 19.00 11.04 5.55 o 6 7 1 724.33 776.70 25.89 o 7 7 1 0.03 2.98 8.23 o 8 7 1 150.18 142.70 16.21 o 9 7 1 34.19 28.85 40.68 o -9 8 1 75.93 93.29 39.35 o -8 8 1 0.12 -10.50 15.59 o -7 8 1 395.16 377.34 30.54 o -6 8 1 10.06 10.81 3.45 o -5 8 1 248.12 218.46 8.10 o -4 8 1 19.46 28.85 4.61 o -3 8 1 3398.05 3328.35 74.21 o -2 8 1 1858.80 1817.97 37.58 o -1 8 1 3530.77 3662.01 82.16 o 0 8 1 2118.58 2003.25 40.51 o 1 8 1 3365.55 2953.40 58.26 o 2 8 1 912.08 821.81 21.84 o 3 8 1 566.85 589.15 18.50 o 4 8 1 94.52 109.59 7.99 o 5 8 1 756.70 768.09 21.12 o 6 8 1 62.72 48.88 9.99 o 7 8 1 758.84 840.36 27.62 o 8 8 1 23.29 4.70 15.23 o -9 9 1 33.19 57.56 36.14 o -8 9 1 165.27 142.70 25.32 o -7 9 1 182.99 151.66 23.76 o -6 9 1 289.00 300.70 9.92 o -5 9 1 204.57 180.16 8.00 o -4 9 1 846.30 860.50 21.66 o -3 9 1 263.64 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