#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/59/2215932.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_2215932_Fobs loop_ _publ_author_name 'Hong, Jun' _publ_section_title ; catena-Poly[[bis(1-ethyl-1H-imidazole)copper(II)]-\m-benzene-1,3-dicarboxylato] ; _journal_coeditor_code HB2560 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2671 _journal_volume 63 _journal_year 2007 _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 108.287 _cell_angle_gamma 90.000 _cell_length_a 15.8174 _cell_length_b 7.2249 _cell_length_c 17.5094 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file hb2560Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 356.80 _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 4 0 0 127303.73 107667.11 2933.12 o 6 0 0 27828.38 29850.97 471.55 o 8 0 0 30952.43 32380.13 501.19 o 10 0 0 9042.14 9086.72 107.40 o 12 0 0 2381.31 2318.09 28.04 o 14 0 0 4684.70 4529.66 55.37 o 16 0 0 1652.35 1459.85 23.41 o 1 1 0 10926.48 10911.25 102.79 o 3 1 0 337.08 433.64 6.51 o 5 1 0 15205.22 15693.88 138.44 o 7 1 0 3121.70 2888.99 26.34 o 9 1 0 9727.62 9621.72 93.79 o 11 1 0 3262.79 3367.79 49.16 o 13 1 0 601.07 672.91 11.00 o 15 1 0 2180.76 2314.37 24.58 o 17 1 0 409.88 405.28 28.06 o 19 1 0 579.94 504.79 41.57 o 0 2 0 13432.01 13519.69 212.95 o 2 2 0 395.60 386.82 8.82 o 4 2 0 11361.81 11392.24 106.93 o 6 2 0 7096.49 6918.86 56.11 o 8 2 0 2657.48 2425.43 21.56 o 10 2 0 9877.37 10034.13 89.94 o 12 2 0 1075.17 1041.47 18.39 o 14 2 0 1432.87 1510.38 20.67 o 16 2 0 855.01 820.33 13.75 o 18 2 0 553.23 578.58 61.35 o 1 3 0 24153.17 25254.49 328.20 o 3 3 0 3954.60 3766.50 37.26 o 5 3 0 19380.88 20453.12 230.70 o 7 3 0 300.51 263.16 6.57 o 9 3 0 4865.85 4966.11 47.83 o 11 3 0 394.86 389.36 9.27 o 13 3 0 2692.15 2657.21 32.65 o 15 3 0 637.62 647.42 21.27 o 17 3 0 638.93 569.14 24.49 o 0 4 0 4329.03 4086.81 124.59 o 2 4 0 840.81 727.44 15.54 o 4 4 0 4574.58 4530.56 51.89 o 6 4 0 3852.57 3708.19 40.64 o 8 4 0 655.06 621.93 13.21 o 10 4 0 1687.49 1563.33 22.76 o 12 4 0 546.17 539.82 14.31 o 14 4 0 980.14 983.98 16.69 o 16 4 0 54.42 115.09 42.48 o 1 5 0 301.19 248.81 17.23 o 3 5 0 1191.91 1178.45 20.89 o 5 5 0 3063.92 2955.02 36.68 o 7 5 0 216.21 227.79 15.32 o 9 5 0 793.15 823.38 17.44 o 11 5 0 1203.87 1158.88 22.39 o 13 5 0 262.48 283.51 12.44 o 15 5 0 214.52 216.79 12.96 o 0 6 0 1148.49 1132.25 34.25 o 2 6 0 277.52 265.74 28.17 o 4 6 0 1345.45 1350.93 29.91 o 6 6 0 244.86 296.38 22.49 o 8 6 0 15.88 28.73 8.53 o 10 6 0 326.54 338.22 13.76 o 12 6 0 168.19 141.27 17.75 o 14 6 0 238.19 254.29 12.21 o 1 7 0 267.06 333.40 21.27 o 3 7 0 9.42 11.06 11.46 o 5 7 0 352.02 349.24 15.93 o 7 7 0 140.77 179.67 12.60 o 9 7 0 145.63 173.43 16.32 o 11 7 0 57.40 47.24 13.23 o 0 8 0 724.18 783.47 36.03 o 2 8 0 339.05 425.00 25.95 o 4 8 0 380.40 362.76 45.08 o 6 8 0 449.87 445.72 21.52 o 8 8 0 368.58 365.51 37.38 o 10 8 0 297.64 318.21 31.02 o 1 9 0 356.19 431.54 49.47 o 3 9 0 255.46 308.27 22.27 o 5 9 0 175.50 229.25 37.00 o -19 1 1 2.54 -18.23 20.45 o -17 1 1 5.02 3.84 5.15 o -15 1 1 37.94 27.44 4.42 o -13 1 1 3.63 5.82 3.59 o -11 1 1 77.06 61.12 12.62 o -9 1 1 597.26 676.04 11.90 o -7 1 1 2687.28 2887.51 27.97 o -5 1 1 95.45 84.03 4.31 o -3 1 1 649.50 642.70 8.32 o -1 1 1 26682.99 28253.19 345.55 o 1 1 1 637.43 539.84 4.86 o 3 1 1 19259.83 21493.32 202.68 o 5 1 1 8174.14 8867.48 69.28 o 7 1 1 6295.56 7102.90 53.61 o 9 1 1 182.49 203.75 5.49 o 11 1 1 441.33 553.42 16.47 o 13 1 1 95.13 115.49 10.57 o 15 1 1 3.86 0.62 2.78 o 17 1 1 17.58 9.17 21.72 o 19 1 1 4.76 -1.11 19.78 o -18 2 1 8.48 -7.78 17.78 o -16 2 1 16.80 21.14 5.52 o -14 2 1 165.80 176.06 7.80 o -12 2 1 668.63 654.97 11.99 o -10 2 1 310.73 325.32 9.31 o -8 2 1 1153.05 1158.54 12.46 o -6 2 1 694.78 691.97 10.93 o -4 2 1 5258.95 5798.95 49.06 o -2 2 1 5301.04 5624.69 54.41 o 0 2 1 117.47 158.27 12.87 o 2 2 1 10.96 0.01 3.33 o 4 2 1 1170.63 1453.26 13.72 o 6 2 1 1500.88 1615.37 13.37 o 8 2 1 43.22 57.34 5.20 o 10 2 1 111.85 97.76 7.05 o 12 2 1 16.12 9.67 5.16 o 14 2 1 615.87 578.50 8.59 o 16 2 1 30.81 23.27 7.87 o 18 2 1 2.17 18.67 35.56 o -17 3 1 83.33 64.92 9.20 o -15 3 1 36.83 25.59 7.63 o -13 3 1 397.77 387.92 15.00 o -11 3 1 375.73 392.70 10.76 o -9 3 1 72.16 88.50 6.52 o -7 3 1 18.76 27.64 5.09 o -5 3 1 265.89 316.62 20.66 o -3 3 1 40.50 66.67 7.67 o -1 3 1 45.37 42.64 5.27 o 1 3 1 720.76 817.05 14.07 o 3 3 1 2470.46 2831.44 28.38 o 5 3 1 103.78 133.66 12.50 o 7 3 1 111.97 130.87 7.50 o 9 3 1 98.12 116.02 5.30 o 11 3 1 808.47 809.05 17.26 o 13 3 1 5.93 8.18 5.18 o 15 3 1 0.07 -3.95 6.00 o 17 3 1 2.46 -6.00 19.12 o -16 4 1 30.27 26.72 10.51 o -14 4 1 164.81 181.06 9.46 o -12 4 1 12.20 11.20 6.16 o -10 4 1 879.48 836.83 17.09 o -8 4 1 35.50 29.97 6.34 o -6 4 1 205.89 273.94 9.37 o -4 4 1 65.73 90.75 8.06 o -2 4 1 4769.30 5616.97 61.37 o 0 4 1 532.29 638.54 12.83 o 2 4 1 1931.28 2204.70 40.50 o 4 4 1 3001.47 3516.61 41.39 o 6 4 1 1723.55 1855.91 35.64 o 8 4 1 364.70 402.95 12.25 o 10 4 1 15.46 14.69 6.59 o 12 4 1 200.85 207.38 19.49 o 14 4 1 2.49 1.71 4.84 o 16 4 1 19.68 21.41 23.45 o -15 5 1 29.22 26.98 11.07 o -13 5 1 36.29 32.59 7.23 o -11 5 1 44.33 51.75 8.28 o -9 5 1 1.26 -0.05 5.63 o -7 5 1 367.53 386.38 14.89 o -5 5 1 1.85 -9.14 9.14 o -3 5 1 206.50 243.43 11.67 o -1 5 1 14.90 21.55 9.27 o 1 5 1 65.96 92.38 11.52 o 3 5 1 35.44 26.61 8.59 o 5 5 1 5.22 14.85 9.47 o 7 5 1 4.93 18.63 8.20 o 9 5 1 0.43 1.87 6.55 o 11 5 1 46.66 54.93 9.54 o 13 5 1 16.70 7.51 6.58 o 15 5 1 2.41 -2.20 7.04 o -14 6 1 0.03 5.36 7.34 o -12 6 1 19.27 14.37 8.33 o -10 6 1 76.71 108.00 21.37 o -8 6 1 32.61 25.18 7.92 o -6 6 1 171.51 195.13 19.40 o -4 6 1 102.28 94.25 14.09 o -2 6 1 88.94 148.93 52.65 o 0 6 1 344.06 292.34 26.08 o 2 6 1 82.40 52.16 11.52 o 4 6 1 72.23 62.93 11.08 o 6 6 1 89.84 84.63 11.13 o 8 6 1 345.32 317.01 15.87 o 10 6 1 20.75 31.55 10.35 o 12 6 1 5.54 11.77 8.44 o 14 6 1 1.55 -3.99 7.23 o -13 7 1 0.11 -3.79 10.35 o -11 7 1 0.03 -0.94 8.72 o -9 7 1 94.25 91.51 11.96 o -7 7 1 0.02 -7.38 9.27 o -5 7 1 109.04 134.13 16.37 o -3 7 1 443.98 390.43 21.56 o -1 7 1 141.08 115.33 16.55 o 1 7 1 52.08 52.83 14.02 o 3 7 1 0.08 -4.68 10.24 o 5 7 1 369.18 370.44 18.05 o 7 7 1 137.94 131.37 15.43 o 9 7 1 63.91 67.63 10.41 o 11 7 1 87.15 69.14 11.34 o -10 8 1 9.10 16.64 11.82 o -8 8 1 7.53 2.71 9.69 o -6 8 1 42.14 33.76 11.46 o -4 8 1 13.13 30.76 15.10 o -2 8 1 19.00 20.16 12.08 o 0 8 1 9.73 18.16 13.85 o 2 8 1 5.36 -5.61 14.35 o 4 8 1 0.15 -2.02 13.21 o 6 8 1 41.82 50.07 12.73 o 8 8 1 1.01 11.52 10.81 o -5 9 1 3.02 25.42 12.89 o -3 9 1 2.86 36.10 18.51 o -1 9 1 1.91 10.86 17.05 o 1 9 1 0.79 -4.69 18.99 o 3 9 1 2.59 31.48 24.41 o 5 9 1 1.29 7.34 13.39 o -18 0 2 801.79 730.65 23.05 o -16 0 2 2143.52 2200.68 30.27 o -14 0 2 524.43 542.33 17.97 o -12 0 2 1771.88 1962.35 30.25 o -10 0 2 1543.32 1604.96 18.52 o -8 0 2 13910.89 14325.85 179.06 o -6 0 2 2076.89 1905.84 25.67 o -4 0 2 3363.42 47.57 6.00 o 2 0 2 2434.93 2714.88 31.34 o 4 0 2 5312.12 6272.35 110.74 o 6 0 2 81.32 40.09 2.13 o 8 0 2 41.78 46.20 3.08 o 10 0 2 31.18 48.52 5.93 o 12 0 2 27.57 41.87 10.24 o 14 0 2 755.01 842.77 16.95 o 16 0 2 192.91 257.17 29.12 o -19 1 2 65.27 107.36 40.23 o -17 1 2 1250.19 1219.04 27.60 o -15 1 2 452.03 467.96 17.17 o -13 1 2 1464.62 1528.31 15.42 o -11 1 2 5041.02 4938.32 51.60 o -9 1 2 5929.43 5815.33 70.50 o -7 1 2 12866.25 12732.05 123.90 o -5 1 2 3342.06 3068.36 21.76 o -3 1 2 22541.11 23378.12 247.76 o -1 1 2 22551.00 24074.03 282.13 o 1 1 2 35396.88 36764.24 401.06 o 3 1 2 17270.02 18390.79 164.42 o 5 1 2 24201.96 26065.12 301.23 o 7 1 2 18219.01 18492.58 179.22 o 9 1 2 10503.63 10611.23 103.89 o 11 1 2 5041.80 5202.28 48.26 o 13 1 2 1157.01 1133.54 10.56 o 15 1 2 3282.30 3156.50 24.68 o 17 1 2 481.09 581.90 33.43 o -18 2 2 453.13 448.18 17.99 o -16 2 2 1622.34 1561.02 20.18 o -14 2 2 131.51 140.84 8.76 o -12 2 2 6020.60 5950.72 56.56 o -10 2 2 2285.28 2234.44 25.17 o -8 2 2 5407.80 5244.10 43.18 o -6 2 2 2860.38 2633.88 40.36 o -4 2 2 7490.00 7501.89 66.75 o -2 2 2 5498.25 5441.18 52.50 o 0 2 2 3047.23 2984.60 30.65 o 2 2 2 22007.46 22142.91 239.92 o 4 2 2 7501.78 7356.76 57.14 o 6 2 2 14572.28 14850.97 136.19 o 8 2 2 4536.45 4513.81 36.67 o 10 2 2 10518.67 10858.26 100.45 o 12 2 2 666.46 709.37 14.11 o 14 2 2 2177.58 2128.85 20.36 o 16 2 2 934.20 922.20 33.23 o 18 2 2 537.53 501.90 41.12 o -17 3 2 692.37 482.45 190.51 o -15 3 2 394.73 355.02 34.07 o -13 3 2 1165.56 1162.32 18.78 o -11 3 2 661.06 629.60 19.06 o -9 3 2 920.37 931.06 18.58 o -7 3 2 4589.86 4517.85 42.73 o -5 3 2 5977.83 6027.28 54.98 o -3 3 2 9025.70 8537.18 89.54 o -1 3 2 8569.00 8299.51 85.80 o 1 3 2 7441.50 7076.39 71.56 o 3 3 2 1283.55 1068.33 18.55 o 5 3 2 2827.16 2740.60 31.89 o 7 3 2 193.57 155.48 6.79 o 9 3 2 882.51 853.07 18.12 o 11 3 2 877.18 881.53 17.34 o 13 3 2 848.78 791.07 20.60 o 15 3 2 572.88 628.94 16.20 o 17 3 2 112.90 98.91 27.12 o -18 4 2 139.30 133.82 21.56 o -16 4 2 368.84 377.97 25.23 o -14 4 2 1503.35 1411.02 20.42 o -12 4 2 1818.85 1728.53 24.47 o -10 4 2 1776.16 1701.66 24.06 o -8 4 2 2569.28 2517.96 29.56 o -6 4 2 6848.14 6947.22 74.19 o -4 4 2 3261.44 3121.20 35.64 o -2 4 2 3756.92 3653.85 41.05 o 0 4 2 3435.55 3397.20 42.02 o 2 4 2 3228.03 3080.06 45.30 o 4 4 2 5777.23 5878.95 75.98 o 6 4 2 2451.68 2474.44 26.31 o 8 4 2 957.90 896.62 17.77 o 10 4 2 915.53 900.67 18.65 o 12 4 2 947.48 994.15 15.10 o 14 4 2 278.64 287.96 10.05 o 16 4 2 115.93 113.36 27.12 o -15 5 2 323.39 325.80 15.22 o -13 5 2 754.15 762.89 17.10 o -11 5 2 2321.94 2211.76 29.19 o -9 5 2 186.35 263.93 18.31 o -7 5 2 2628.57 2436.43 33.78 o -5 5 2 1364.67 1354.23 24.94 o -3 5 2 3583.33 3597.78 51.44 o -1 5 2 16.66 14.33 9.08 o 1 5 2 3376.28 3403.26 46.52 o 3 5 2 1962.81 1978.29 32.89 o 5 5 2 3680.64 3617.13 44.14 o 7 5 2 158.09 185.79 11.80 o 9 5 2 1823.62 1841.39 35.78 o 11 5 2 791.29 833.95 24.87 o 13 5 2 213.83 203.97 15.28 o 15 5 2 234.65 265.42 12.68 o -14 6 2 151.90 163.50 28.58 o -12 6 2 425.21 371.82 22.61 o -10 6 2 159.21 193.79 13.21 o -8 6 2 219.06 277.81 17.14 o -6 6 2 1315.84 1287.50 41.66 o -4 6 2 1655.55 1653.88 30.59 o -2 6 2 1201.29 1227.63 49.66 o 0 6 2 1239.98 1244.04 25.44 o 2 6 2 1070.80 1086.18 53.96 o 4 6 2 1510.12 1535.18 24.37 o 6 6 2 275.79 347.55 17.37 o 8 6 2 255.47 277.65 22.01 o 10 6 2 794.08 763.76 16.80 o 12 6 2 333.68 316.90 14.66 o 14 6 2 371.19 350.68 21.46 o -13 7 2 227.47 223.72 42.71 o -11 7 2 184.07 214.10 29.30 o -9 7 2 482.98 500.08 21.92 o -7 7 2 524.55 614.34 37.76 o -5 7 2 847.36 896.99 26.32 o -3 7 2 173.86 186.71 19.83 o -1 7 2 1866.66 1885.80 35.80 o 1 7 2 356.75 357.95 16.94 o 3 7 2 908.30 884.45 37.83 o 5 7 2 815.45 825.90 36.56 o 7 7 2 697.98 645.15 24.75 o 9 7 2 386.10 400.08 17.19 o 11 7 2 268.68 262.95 14.82 o -10 8 2 141.93 144.36 19.26 o -8 8 2 309.69 318.67 22.23 o -6 8 2 165.96 186.30 16.06 o -4 8 2 110.94 147.25 24.16 o -2 8 2 197.02 266.39 27.46 o 0 8 2 253.26 302.16 20.64 o 2 8 2 89.84 116.66 20.15 o 4 8 2 128.26 139.83 17.47 o 6 8 2 198.88 258.04 17.65 o 8 8 2 55.57 53.29 13.87 o -5 9 2 159.65 130.44 22.88 o -3 9 2 129.10 80.35 20.63 o -1 9 2 253.73 324.23 46.50 o 1 9 2 90.58 88.04 18.49 o 3 9 2 88.51 100.49 15.99 o -19 1 3 24.19 21.43 8.03 o -17 1 3 57.13 53.65 6.76 o -15 1 3 87.59 85.61 6.25 o -13 1 3 12.32 14.51 6.32 o -11 1 3 965.94 1048.83 16.66 o -9 1 3 34.05 31.41 4.60 o -7 1 3 204.67 215.66 8.23 o -5 1 3 68.42 93.97 5.27 o -3 1 3 18315.54 19105.62 217.22 o -1 1 3 3667.45 3793.03 35.80 o 1 1 3 1398.55 1568.49 12.57 o 3 1 3 2958.84 3061.28 20.95 o 5 1 3 3448.51 3764.27 25.38 o 7 1 3 625.93 693.86 6.91 o 9 1 3 1133.99 1193.77 15.74 o 11 1 3 109.92 130.44 3.99 o 13 1 3 188.50 176.49 9.94 o 15 1 3 173.49 211.86 19.72 o 17 1 3 115.25 117.81 48.46 o -18 2 3 5.22 9.58 5.80 o -16 2 3 398.90 348.89 14.97 o -14 2 3 55.09 51.74 6.45 o -12 2 3 96.22 117.15 10.04 o -10 2 3 1111.94 1103.42 14.13 o -8 2 3 4.99 0.19 3.40 o -6 2 3 1911.13 2166.89 19.48 o -4 2 3 1084.15 1191.05 15.04 o -2 2 3 199.50 264.38 19.89 o 0 2 3 209.29 230.01 5.86 o 2 2 3 1246.92 1364.74 13.64 o 4 2 3 1120.87 1200.91 11.17 o 6 2 3 812.07 904.99 9.91 o 8 2 3 557.76 570.92 7.95 o 10 2 3 99.23 128.49 4.37 o 12 2 3 518.58 506.39 15.69 o 14 2 3 320.41 284.38 13.36 o 16 2 3 13.83 10.77 14.14 o 18 2 3 5.04 32.01 25.12 o -19 3 3 100.18 61.44 14.47 o -17 3 3 52.70 26.69 13.77 o -15 3 3 9.80 2.53 6.79 o -13 3 3 917.34 912.13 22.11 o -11 3 3 52.26 53.37 5.89 o -9 3 3 255.92 244.02 9.67 o -7 3 3 59.17 101.20 7.60 o -5 3 3 2837.04 3114.36 34.07 o -3 3 3 225.43 282.55 13.03 o -1 3 3 794.50 875.50 14.65 o 1 3 3 609.25 689.19 10.54 o 3 3 3 68.21 64.64 5.31 o 5 3 3 3289.87 3597.90 32.75 o 7 3 3 568.04 660.77 12.23 o 9 3 3 1041.48 1112.78 16.59 o 11 3 3 0.17 -1.14 4.82 o 13 3 3 1367.94 1219.06 25.13 o 15 3 3 113.53 105.51 19.37 o 17 3 3 87.58 63.57 46.23 o -18 4 3 155.57 156.24 15.10 o -16 4 3 179.85 226.82 19.78 o -14 4 3 213.31 221.39 13.14 o -12 4 3 129.95 151.13 14.76 o -10 4 3 449.08 441.76 20.53 o -8 4 3 28.72 24.01 6.04 o -6 4 3 29.75 24.16 7.35 o -4 4 3 387.17 374.68 23.39 o -2 4 3 2497.19 2742.05 41.59 o 0 4 3 55.59 17.74 9.95 o 2 4 3 829.70 970.49 24.31 o 4 4 3 336.69 282.09 9.15 o 6 4 3 106.07 125.17 13.21 o 8 4 3 548.51 550.33 14.65 o 10 4 3 24.12 14.75 4.84 o 12 4 3 79.91 77.81 6.76 o 14 4 3 2.25 -1.60 4.05 o 16 4 3 31.35 47.57 43.12 o -17 5 3 97.58 84.01 20.60 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