#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180858 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018914.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_2018914_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 _cell_angle_alpha 90.000 _cell_angle_beta 102.920 _cell_angle_gamma 90.000 _cell_length_a 7.7557 _cell_length_b 21.9826 _cell_length_c 9.8160 _exptl_crystal_F_000 758.00 _reflns_d_resolution_high 0.7608 _cod_data_source_file ku3092IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound ra14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 1657.99 1713.67 48.52 o 4 0 0 2637.25 2564.41 58.23 o 6 0 0 76.05 59.56 19.79 o 8 0 0 93.71 106.42 30.80 o 1 1 0 2908.25 3286.66 51.98 o 2 1 0 5607.67 5357.63 90.64 o 3 1 0 1021.67 929.24 16.85 o 4 1 0 594.25 633.84 13.36 o 5 1 0 1359.53 1325.68 39.45 o 6 1 0 54.68 43.57 14.01 o 7 1 0 68.93 72.48 13.74 o 8 1 0 3.69 17.84 26.53 o 9 1 0 17.51 15.15 32.36 o 1 2 0 408.85 376.96 7.73 o 2 2 0 6301.40 6258.58 106.71 o 3 2 0 878.62 816.29 18.33 o 4 2 0 2013.84 1876.66 39.28 o 5 2 0 348.59 353.72 16.64 o 6 2 0 50.44 58.71 13.22 o 7 2 0 19.20 3.53 11.72 o 8 2 0 1001.91 1091.48 62.10 o 9 2 0 61.08 65.50 30.78 o 1 3 0 749.34 783.76 14.85 o 2 3 0 173.07 176.04 5.57 o 3 3 0 264.42 188.88 7.60 o 4 3 0 340.36 390.40 16.60 o 5 3 0 395.55 367.59 17.38 o 6 3 0 4.91 2.07 10.49 o 7 3 0 245.57 264.90 19.79 o 8 3 0 16.23 4.51 26.00 o 9 3 0 457.56 520.31 44.39 o 0 4 0 785.98 803.70 18.18 o 1 4 0 15743.68 15343.54 210.92 o 2 4 0 81.29 60.59 3.96 o 3 4 0 874.31 801.19 19.40 o 4 4 0 1603.46 1694.50 36.41 o 5 4 0 39.88 48.22 9.52 o 6 4 0 224.81 213.66 16.16 o 7 4 0 32.27 34.99 11.25 o 8 4 0 291.15 250.69 29.06 o 9 4 0 4.03 13.96 24.96 o 1 5 0 4072.31 4088.50 57.97 o 2 5 0 748.98 617.80 12.64 o 3 5 0 563.68 474.93 11.57 o 4 5 0 225.76 226.78 8.66 o 5 5 0 5.62 24.43 10.71 o 6 5 0 113.61 106.42 14.14 o 7 5 0 679.66 678.01 31.66 o 8 5 0 71.51 122.01 28.58 o 9 5 0 192.29 216.58 31.25 o 0 6 0 115.77 159.71 5.59 o 1 6 0 1231.54 1163.50 20.37 o 2 6 0 259.57 234.85 6.10 o 3 6 0 139.18 143.66 5.31 o 4 6 0 420.11 470.60 14.39 o 5 6 0 276.15 269.24 9.44 o 6 6 0 461.75 470.60 22.54 o 7 6 0 30.74 -0.37 15.84 o 8 6 0 393.07 372.69 40.55 o 9 6 0 13.97 22.71 26.87 o 1 7 0 5684.95 5833.94 86.14 o 2 7 0 2021.37 1957.99 34.24 o 3 7 0 184.87 172.25 6.38 o 4 7 0 36.46 29.95 5.09 o 5 7 0 1985.22 2030.07 43.84 o 6 7 0 78.97 60.07 13.72 o 7 7 0 332.87 292.95 20.06 o 8 7 0 0.19 1.48 24.43 o 9 7 0 352.51 394.78 44.38 o 0 8 0 27.89 20.55 2.70 o 1 8 0 4008.38 4087.08 62.20 o 2 8 0 4017.22 3970.58 61.31 o 3 8 0 9.56 2.82 3.68 o 4 8 0 461.30 453.49 14.13 o 5 8 0 618.05 629.40 18.86 o 6 8 0 687.91 693.07 29.70 o 7 8 0 66.56 30.07 14.67 o 8 8 0 134.37 150.90 29.88 o 9 8 0 9.52 20.05 27.03 o 1 9 0 15730.29 15329.85 213.56 o 2 9 0 50.95 73.62 4.36 o 3 9 0 1533.33 1661.90 31.55 o 4 9 0 0.01 -0.12 5.07 o 5 9 0 408.72 413.90 14.84 o 6 9 0 3.60 8.33 11.99 o 7 9 0 356.63 302.11 21.14 o 8 9 0 0.05 -27.70 26.77 o 9 9 0 172.51 153.62 37.56 o 0 10 0 2387.91 2399.19 53.07 o 1 10 0 500.22 486.56 10.24 o 2 10 0 1797.98 1707.28 30.15 o 3 10 0 1216.02 1216.90 23.91 o 4 10 0 1652.07 1608.24 31.92 o 5 10 0 41.82 29.95 6.17 o 6 10 0 393.93 414.80 21.16 o 7 10 0 245.04 212.69 20.64 o 8 10 0 109.94 141.27 29.71 o 9 10 0 48.55 29.48 29.29 o 1 11 0 932.25 878.06 17.04 o 2 11 0 972.07 1140.98 21.66 o 3 11 0 2753.49 2753.67 46.42 o 4 11 0 684.51 695.40 16.91 o 5 11 0 352.70 326.80 13.19 o 6 11 0 28.23 16.82 5.54 o 7 11 0 549.83 562.48 28.33 o 8 11 0 49.30 36.44 27.63 o 9 11 0 96.42 85.23 28.79 o 0 12 0 2736.51 3011.25 67.96 o 1 12 0 2065.21 2343.20 37.47 o 2 12 0 788.90 730.23 16.14 o 3 12 0 311.22 316.89 9.84 o 4 12 0 145.19 156.39 8.02 o 5 12 0 101.96 103.47 9.00 o 6 12 0 734.95 769.59 23.31 o 7 12 0 0.92 18.97 15.51 o 8 12 0 108.29 133.50 25.55 o 9 12 0 52.17 25.76 34.79 o 1 13 0 1114.13 1143.23 20.93 o 2 13 0 676.45 701.83 15.23 o 3 13 0 526.34 505.78 13.42 o 4 13 0 0.10 0.37 5.89 o 5 13 0 486.70 513.77 18.04 o 6 13 0 7.22 13.47 7.31 o 7 13 0 53.40 48.83 17.15 o 8 13 0 43.99 21.26 27.84 o 0 14 0 1541.72 1507.87 34.35 o 1 14 0 290.17 249.64 6.99 o 2 14 0 1027.74 1051.68 20.80 o 3 14 0 8.02 9.05 5.26 o 4 14 0 424.52 407.17 14.28 o 5 14 0 20.96 10.78 6.75 o 6 14 0 6.18 10.13 6.83 o 7 14 0 191.20 173.99 22.46 o 8 14 0 191.39 163.65 27.73 o 1 15 0 123.31 88.33 4.36 o 2 15 0 47.05 50.07 4.69 o 3 15 0 2551.67 2619.57 48.67 o 4 15 0 2.96 4.74 5.49 o 5 15 0 267.82 249.30 12.92 o 6 15 0 36.49 29.60 8.06 o 7 15 0 361.15 375.25 23.99 o 8 15 0 52.82 70.05 29.43 o 0 16 0 108.41 88.12 4.36 o 1 16 0 82.29 83.41 4.03 o 2 16 0 378.88 369.28 10.20 o 3 16 0 161.16 148.19 7.81 o 4 16 0 1244.33 1391.71 31.35 o 5 16 0 13.76 11.00 7.92 o 6 16 0 243.59 241.67 14.10 o 7 16 0 5.60 6.14 17.03 o 8 16 0 105.42 97.28 32.49 o 1 17 0 963.53 915.14 16.05 o 2 17 0 146.16 153.90 6.59 o 3 17 0 124.53 101.24 6.90 o 4 17 0 1618.27 1655.59 35.99 o 5 17 0 731.15 786.24 25.43 o 6 17 0 345.65 320.84 16.64 o 7 17 0 71.86 72.10 24.41 o 8 17 0 0.84 -18.22 31.90 o 0 18 0 920.31 823.25 50.12 o 1 18 0 26.10 28.17 2.93 o 2 18 0 1938.86 2003.26 37.60 o 3 18 0 0.21 0.37 4.91 o 4 18 0 168.11 150.90 8.96 o 5 18 0 14.65 8.58 8.56 o 6 18 0 595.72 591.16 22.58 o 7 18 0 3.34 30.32 26.30 o 1 19 0 151.71 150.63 5.16 o 2 19 0 10.93 4.28 4.66 o 3 19 0 828.12 855.28 20.05 o 4 19 0 34.45 34.48 6.88 o 5 19 0 734.28 774.51 25.84 o 6 19 0 110.09 94.67 12.05 o 7 19 0 360.21 344.63 34.49 o 0 20 0 89.17 46.99 18.64 o 1 20 0 3.55 0.24 10.09 o 2 20 0 1151.55 1300.04 24.72 o 3 20 0 12.27 9.51 5.87 o 4 20 0 164.19 136.58 9.05 o 5 20 0 46.90 36.98 11.03 o 6 20 0 603.99 613.41 25.75 o 7 20 0 36.37 -32.18 24.58 o 1 21 0 4.49 2.57 9.18 o 2 21 0 5.74 11.75 3.64 o 3 21 0 349.30 350.82 11.60 o 4 21 0 12.94 21.16 8.95 o 5 21 0 697.22 756.15 31.02 o 6 21 0 4.82 -10.00 19.51 o 0 22 0 10.81 13.56 19.78 o 1 22 0 81.72 76.49 12.76 o 2 22 0 1418.00 1487.33 34.11 o 3 22 0 14.21 5.60 5.39 o 4 22 0 96.58 88.54 9.99 o 5 22 0 2.62 4.41 13.24 o 1 23 0 125.38 127.19 16.96 o 2 23 0 142.59 106.19 19.14 o 3 23 0 165.80 187.07 10.28 o 4 23 0 9.22 2.57 14.68 o 5 23 0 179.48 170.52 27.43 o 0 24 0 83.88 84.22 27.19 o 1 24 0 17.12 11.15 13.07 o 2 24 0 230.24 249.30 26.54 o 3 24 0 0.03 -2.43 14.85 o 4 24 0 176.65 214.96 31.13 o 5 24 0 47.03 19.76 23.29 o 1 25 0 51.42 51.17 15.66 o 2 25 0 7.76 -5.97 20.16 o 3 25 0 105.91 106.19 20.28 o 4 25 0 160.47 210.12 35.91 o 0 26 0 90.18 118.38 32.48 o 1 26 0 119.07 118.38 23.34 o 2 26 0 147.75 177.51 33.58 o 3 26 0 333.27 337.69 35.76 o 4 26 0 169.28 266.69 47.67 o 1 27 0 459.97 491.94 36.30 o 2 27 0 97.51 140.75 33.84 o 3 27 0 327.08 313.36 39.15 o 0 28 0 33.90 24.43 32.68 o 1 28 0 3.43 -2.20 22.21 o 2 28 0 132.74 74.00 35.95 o -9 0 1 171.53 411.21 150.22 o -7 0 1 292.73 286.18 26.57 o -5 0 1 45.20 39.85 5.44 o -3 0 1 5033.22 5024.68 134.81 o -1 0 1 5240.78 5198.58 132.34 o 1 0 1 7681.08 7975.48 195.51 o 3 0 1 4767.96 4529.64 120.55 o 5 0 1 1846.77 1928.75 68.95 o 7 0 1 52.34 58.88 21.72 o 9 0 1 1355.25 1769.04 133.00 o -10 1 1 10.95 18.31 33.02 o -9 1 1 22.70 7.70 25.53 o -8 1 1 45.17 57.03 21.21 o -7 1 1 9.59 7.46 12.86 o -6 1 1 205.95 210.43 7.70 o -5 1 1 57.26 51.17 5.70 o -4 1 1 2877.31 2993.07 62.91 o -3 1 1 286.67 272.87 10.95 o -2 1 1 36279.27 37174.96 605.44 o -1 1 1 4890.16 4477.70 84.34 o 1 1 1 748.70 762.24 18.31 o 2 1 1 279.80 181.36 7.45 o 3 1 1 57.07 48.52 3.85 o 4 1 1 127.54 142.33 10.55 o 5 1 1 30.01 11.15 11.37 o 6 1 1 1340.03 1465.24 44.01 o 7 1 1 90.82 95.75 16.24 o 8 1 1 239.71 279.86 34.77 o 9 1 1 99.65 103.93 36.75 o -10 2 1 75.79 110.33 42.97 o -9 2 1 165.67 155.82 32.30 o -8 2 1 101.67 89.78 22.84 o -7 2 1 224.23 220.18 18.70 o -6 2 1 104.77 137.62 6.22 o -5 2 1 978.53 915.82 24.76 o -4 2 1 756.59 808.72 19.50 o -3 2 1 5504.97 5684.58 120.04 o -2 2 1 3089.95 3168.57 62.24 o -1 2 1 441.42 534.52 13.29 o 0 2 1 869.37 761.63 16.48 o 1 2 1 4569.90 4641.94 87.39 o 2 2 1 94.33 92.10 4.03 o 3 2 1 68.62 76.30 5.22 o 4 2 1 128.40 111.26 13.06 o 5 2 1 2682.36 2792.10 71.27 o 6 2 1 41.23 52.76 14.29 o 7 2 1 588.57 543.25 29.38 o 8 2 1 617.07 619.45 46.24 o 9 2 1 378.34 454.90 46.69 o -10 3 1 333.87 336.07 41.75 o -9 3 1 88.29 95.54 28.96 o -8 3 1 92.39 113.84 27.37 o -7 3 1 9.46 2.20 12.71 o -6 3 1 527.51 541.70 13.90 o -5 3 1 373.87 347.93 12.37 o -4 3 1 2210.18 2311.19 44.65 o -3 3 1 562.44 561.43 13.62 o -2 3 1 170.56 173.12 6.69 o -1 3 1 0.28 15.32 2.86 o 0 3 1 24255.43 23981.99 558.20 o 1 3 1 17805.70 17355.82 262.19 o 2 3 1 72.58 69.13 3.68 o 3 3 1 38.05 39.59 4.17 o 4 3 1 41.40 48.68 9.88 o 5 3 1 80.88 56.36 11.46 o 6 3 1 617.39 583.66 24.57 o 7 3 1 22.81 11.52 14.34 o 8 3 1 314.17 352.89 34.48 o 9 3 1 40.49 -9.32 25.10 o -9 4 1 159.91 161.96 28.70 o -8 4 1 24.36 3.66 18.57 o -7 4 1 6.04 -0.87 11.79 o -6 4 1 14.23 6.25 5.75 o -5 4 1 1455.72 1470.33 33.07 o -4 4 1 55.19 53.25 5.65 o -3 4 1 1104.68 1092.21 24.12 o -2 4 1 17.87 28.52 4.13 o -1 4 1 4052.22 3796.95 65.40 o 0 4 1 890.55 748.27 14.52 o 1 4 1 6381.79 5974.97 97.44 o 2 4 1 710.21 655.17 15.84 o 3 4 1 81.14 35.12 4.45 o 4 4 1 47.16 37.12 4.85 o 5 4 1 2250.83 2514.27 62.09 o 6 4 1 15.43 6.47 11.87 o 7 4 1 137.56 110.10 17.86 o 8 4 1 103.12 76.49 22.43 o 9 4 1 4.07 37.52 37.79 o -9 5 1 18.97 31.42 26.77 o -8 5 1 583.27 620.00 45.15 o -7 5 1 3.52 -0.12 12.25 o -6 5 1 17.32 18.22 6.98 o -5 5 1 205.68 212.36 9.99 o -4 5 1 1407.97 1340.22 29.14 o -3 5 1 1.87 -2.07 4.13 o -2 5 1 63.45 66.04 4.67 o -1 5 1 1937.07 1680.88 31.74 o 0 5 1 7692.67 6950.24 108.77 o 1 5 1 8407.40 8363.21 121.34 o 2 5 1 62.02 36.44 5.48 o 3 5 1 255.26 282.08 9.66 o 4 5 1 1207.61 1090.03 24.10 o 5 5 1 554.70 567.74 22.13 o 6 5 1 144.73 140.75 14.69 o 7 5 1 8.67 8.33 14.80 o 8 5 1 218.21 187.07 31.15 o 9 5 1 0.13 -9.66 26.66 o -9 6 1 133.30 126.69 29.37 o -8 6 1 0.01 31.42 29.88 o -7 6 1 492.00 489.99 26.43 o -6 6 1 1007.36 1135.76 31.30 o -5 6 1 575.34 512.76 16.03 o -4 6 1 15.64 22.49 5.35 o -3 6 1 2448.90 2554.34 49.17 o -2 6 1 375.48 292.95 8.33 o -1 6 1 2466.49 2526.48 41.13 o 0 6 1 630.52 752.51 18.20 o 1 6 1 4501.68 4166.63 62.80 o 2 6 1 186.95 229.79 7.04 o 3 6 1 244.85 214.31 8.41 o 4 6 1 3446.78 3727.78 68.85 o 5 6 1 491.93 495.39 20.67 o 6 6 1 89.15 65.69 14.51 o 7 6 1 303.48 279.48 20.33 o 8 6 1 15.26 -7.82 22.76 o 9 6 1 47.27 20.55 28.47 o -9 7 1 20.41 12.59 25.20 o -8 7 1 360.10 413.90 40.04 o -7 7 1 0.26 2.93 13.23 o -6 7 1 397.46 400.07 12.82 o -5 7 1 145.20 117.66 8.63 o -4 7 1 1490.72 1488.19 34.12 o -3 7 1 88.96 106.87 6.63 o -2 7 1 1138.58 1143.23 24.67 o -1 7 1 0.58 4.74 2.31 o 0 7 1 11.96 27.58 3.72 o 1 7 1 604.54 598.17 11.90 o 2 7 1 34.41 41.55 3.70 o 3 7 1 27.94 33.69 3.72 o 4 7 1 3398.67 3699.48 71.29 o 5 7 1 264.44 312.97 17.60 o 6 7 1 365.66 351.65 20.32 o 7 7 1 16.03 18.69 16.54 o 8 7 1 608.85 691.90 46.53 o 9 7 1 71.38 52.45 30.43 o -9 8 1 64.60 80.81 33.19 o -8 8 1 2.43 -11.15 27.03 o -7 8 1 484.40 502.30 26.27 o -6 8 1 1.13 -0.12 5.57 o -5 8 1 342.05 321.63 12.69 o -4 8 1 1057.26 1048.80 26.49 o -3 8 1 3636.00 3656.57 68.19 o -2 8 1 1943.35 1990.41 35.51 o -1 8 1 3360.44 3284.12 51.96 o 0 8 1 1055.46 1070.40 23.88 o 1 8 1 2251.22 2322.90 37.30 o 2 8 1 34.91 51.65 4.13 o 3 8 1 255.26 254.21 7.75 o 4 8 1 1.91 3.17 6.22 o 5 8 1 835.66 818.81 27.21 o 6 8 1 206.43 190.71 16.80 o 7 8 1 622.07 682.63 30.62 o 8 8 1 18.01 9.93 26.97 o 9 8 1 45.26 27.58 27.76 o -9 9 1 67.99 42.70 33.09 o -8 9 1 141.15 155.55 26.75 o -7 9 1 152.22 163.37 8.77 o -6 9 1 62.64 51.65 6.67 o -5 9 1 99.66 88.95 8.77 o -4 9 1 1394.34 1417.39 31.64 o -3 9 1 138.41 178.40 8.26 o -2 9 1 130.13 158.88 5.86 o -1 9 1 3292.11 3430.18 54.39 o 0 9 1 10346.95 10163.80 178.35 o 1 9 1 560.22 670.55 12.59 o 2 9 1 3802.70 3444.45 54.51 o 3 9 1 269.94 267.78 8.68 o 4 9 1 3908.77 4314.96 84.26 o 5 9 1 24.53 11.98 6.36 o 6 9 1 461.82 454.90 23.58 o 7 9 1 0.21 9.38 13.55 o 8 9 1 156.36 146.85 31.09 o 9 9 1 7.45 34.87 30.03 o -9 10 1 31.09 56.03 29.13 o -8 10 1 2.91 -11.37 25.95 o -7 10 1 354.64 377.83 15.48 o -6 10 1 11.88 9.18 6.64 o -5 10 1 96.72 85.65 9.62 o -4 10 1 12.78 13.47 6.00 o -3 10 1 2029.07 1920.02 40.70 o -2 10 1 701.30 773.89 16.61 o -1 10 1 5528.45 5621.41 84.56 o 0 10 1 399.95 323.22 9.94 o 1 10 1 1070.44 1082.74 20.38 o 2 10 1 1709.95 1610.01 29.28 o 3 10 1 1408.72 1325.68 25.77 o 4 10 1 878.99 901.15 22.57 o 5 10 1 354.33 360.00 15.53 o 6 10 1 19.92 18.59 13.83 o 7 10 1 612.08 658.01 31.20 o 8 10 1 77.03 43.13 24.25 o 9 10 1 169.49 119.57 36.99 o -9 11 1 15.10 17.01 32.01 o -8 11 1 163.75 145.79 31.24 o -7 11 1 260.32 264.53 12.95 o -6 11 1 571.67 589.55 19.87 o -5 11 1 37.79 43.57 6.27 o -4 11 1 622.40 588.47 18.24 o -3 11 1 22.93 21.98 5.49 o -2 11 1 4940.31 5095.46 78.93 o -1 11 1 520.83 549.45 10.88 o 0 11 1 297.47 219.85 8.52 o 1 11 1 36.89 42.85 3.47 o 2 11 1 2814.51 2809.65 46.88 o 3 11 1 283.99 275.43 9.18 o 4 11 1 1698.66 1787.70 34.60 o 5 11 1 16.56 18.59 7.25 o 6 11 1 501.90 501.31 25.75 o 7 11 1 50.46 19.76 16.13 o 8 11 1 254.12 208.20 30.32 o -9 12 1 143.23 116.69 35.11 o -8 12 1 50.78 25.76 21.32 o -7 12 1 241.31 239.96 13.02 o -6 12 1 209.58 221.81 13.83 o -5 12 1 209.95 212.69 11.28 o -4 12 1 114.12 107.34 7.10 o -3 12 1 1153.93 1191.58 23.67 o -2 12 1 159.00 176.63 6.76 o -1 12 1 1168.35 1127.58 19.30 o 0 12 1 738.98 821.98 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