#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180972 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205268.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_2205268_Fobs loop_ _publ_author_name 'Zheng, Bo' 'Liu, Gang' 'Gou, Lei' 'Wang, Dao-Yong' 'Hu, Huai-Ming' _publ_section_title ; A one-dimensional coordination polymer of copper(II) with 2-pyrazinecarboxylate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m499 _journal_page_last m501 _journal_volume 61 _journal_year 2005 _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 102.354 _cell_angle_gamma 90.000 _cell_length_a 21.0267 _cell_length_b 6.3196 _cell_length_c 13.3815 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file hb6148Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sx370 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.70 _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 84623.24 86028.74 857.26 o 6 0 0 35626.70 36491.16 704.96 o 8 0 0 67908.16 68211.26 330.15 o 10 0 0 19.32 30.39 133.72 o 12 0 0 5133.28 4996.69 377.34 o 14 0 0 6340.47 6506.60 340.85 o 16 0 0 1700.64 1495.75 194.57 o 18 0 0 2533.95 2176.98 152.02 o 20 0 0 1170.58 887.59 510.67 o 22 0 0 2161.81 954.59 760.02 o 24 0 0 32.20 54.70 237.05 o 26 0 0 835.64 802.42 352.58 o 1 1 0 37277.47 37727.27 150.51 o 3 1 0 67980.46 64913.32 2510.38 o 5 1 0 35779.86 36286.39 406.89 o 7 1 0 77166.34 79206.94 665.47 o 9 1 0 2693.33 2575.71 103.24 o 11 1 0 28772.67 30296.15 547.07 o 13 1 0 7.00 6.55 110.76 o 15 1 0 8437.40 9339.41 438.56 o 17 1 0 184.92 172.97 203.32 o 19 1 0 3068.76 2765.14 389.52 o 21 1 0 280.29 242.50 203.32 o 23 1 0 968.70 596.71 406.73 o 25 1 0 239.61 265.54 269.87 o 0 2 0 706.83 839.08 91.20 o 2 2 0 1380.08 1366.34 79.88 o 4 2 0 12068.47 11743.89 99.32 o 6 2 0 3780.51 3775.45 88.14 o 8 2 0 19893.63 20340.72 314.83 o 10 2 0 903.55 1073.95 130.61 o 12 2 0 13925.34 15585.66 381.06 o 14 2 0 7868.03 8216.44 589.46 o 16 2 0 5761.43 6030.07 239.68 o 18 2 0 3055.76 3039.46 398.16 o 20 2 0 28.60 63.85 212.44 o 22 2 0 423.71 337.50 267.45 o 24 2 0 461.22 194.52 237.07 o 1 3 0 432.98 364.75 133.74 o 3 3 0 11.33 39.23 93.39 o 5 3 0 5009.43 5118.02 140.11 o 7 3 0 12.91 18.23 139.80 o 9 3 0 7.22 -16.82 118.73 o 11 3 0 2371.73 2534.15 179.40 o 13 3 0 522.09 530.61 164.87 o 15 3 0 805.62 624.73 160.80 o 17 3 0 114.26 124.61 171.92 o 19 3 0 2813.15 2617.40 598.96 o 21 3 0 106.96 298.12 242.95 o 23 3 0 883.83 366.26 354.90 o 2 4 0 1284.74 1234.26 152.00 o 4 4 0 638.43 486.33 145.90 o 6 4 0 20.61 84.04 140.55 o 8 4 0 154.24 303.92 164.12 o 10 4 0 91.04 106.89 158.52 o 12 4 0 9.40 126.05 124.81 o 14 4 0 302.19 305.96 188.31 o 16 4 0 314.11 264.42 160.63 o 18 4 0 260.50 106.97 223.25 o 20 4 0 495.70 235.78 263.52 o 22 4 0 19.88 109.41 540.97 o 1 5 0 819.52 522.81 176.30 o 3 5 0 36.01 36.47 249.21 o 5 5 0 57.71 12.16 291.76 o 7 5 0 1626.69 2267.85 407.36 o 9 5 0 0.52 42.84 175.59 o 11 5 0 460.87 638.15 213.09 o 13 5 0 117.37 271.70 242.39 o 15 5 0 967.24 871.54 180.81 o 17 5 0 99.40 10.95 250.55 o 19 5 0 314.56 181.06 250.76 o 21 5 0 78.11 169.35 264.30 o 0 6 0 1453.17 1702.32 249.27 o 2 6 0 375.16 389.03 316.09 o 4 6 0 289.93 322.16 346.48 o 6 6 0 672.80 796.34 352.58 o 8 6 0 907.20 911.87 504.57 o 10 6 0 349.80 279.62 316.09 o 12 6 0 943.36 778.13 650.46 o 14 6 0 475.55 443.74 389.04 o 16 6 0 314.33 194.51 553.15 o 18 6 0 134.06 316.08 273.53 o 1 7 0 545.75 692.98 455.91 o 3 7 0 622.16 735.54 461.99 o 5 7 0 740.14 662.60 401.21 o 7 7 0 565.53 613.96 364.73 o 9 7 0 115.16 194.51 395.10 o 11 7 0 402.74 316.09 541.00 o 13 7 0 7.39 48.63 504.50 o 0 8 0 867.30 832.82 395.13 o 2 8 0 4.82 48.63 316.07 o 4 8 0 517.48 243.15 498.45 o -25 1 1 38.91 109.41 227.80 o -23 1 1 8.23 166.35 203.31 o -21 1 1 412.31 310.27 275.98 o -19 1 1 909.47 840.21 270.52 o -17 1 1 2142.74 1935.97 268.76 o -15 1 1 927.75 836.92 174.06 o -13 1 1 4399.32 4515.19 252.67 o -11 1 1 21622.61 22014.61 761.09 o -9 1 1 378.67 468.09 133.74 o -7 1 1 37978.79 39483.61 447.02 o -5 1 1 2549.43 2325.61 398.64 o -3 1 1 7645.29 7293.91 91.63 o -1 1 1 11970.38 11517.73 263.87 o 1 1 1 13549.63 13105.06 293.46 o 3 1 1 17249.68 15907.96 97.41 o 5 1 1 8019.79 8013.96 260.74 o 7 1 1 5658.49 5941.64 183.85 o 9 1 1 8766.52 9121.11 290.83 o 11 1 1 465.44 522.80 243.16 o 13 1 1 663.10 760.77 120.33 o 15 1 1 1750.43 1684.20 178.91 o 17 1 1 59.00 49.56 103.09 o 19 1 1 981.04 507.69 336.67 o 21 1 1 0.19 -50.57 134.16 o 23 1 1 244.28 278.61 202.90 o 25 1 1 8.75 -61.42 243.97 o -26 2 1 251.70 -25.92 213.44 o -24 2 1 210.52 348.38 254.10 o -22 2 1 930.90 1153.85 270.52 o -20 2 1 0.43 -24.25 191.13 o -18 2 1 4071.64 3783.29 576.42 o -16 2 1 497.02 458.60 230.28 o -14 2 1 16128.89 19332.57 1094.57 o -12 2 1 4940.30 5700.75 164.63 o -10 2 1 26415.40 26314.26 1373.75 o -8 2 1 12212.50 12739.12 145.09 o -6 2 1 15996.79 15595.97 195.56 o -4 2 1 3441.78 3505.21 87.64 o -2 2 1 14929.10 15775.12 102.73 o 0 2 1 5804.06 5706.20 91.41 o 2 2 1 920.52 912.10 145.94 o 4 2 1 8433.51 7936.50 265.23 o 6 2 1 1353.64 1340.56 113.26 o 8 2 1 8363.20 8439.52 322.90 o 10 2 1 589.58 586.83 100.77 o 12 2 1 1864.02 1852.85 236.05 o 14 2 1 338.61 298.05 136.74 o 16 2 1 3953.21 4270.14 374.23 o 18 2 1 29.31 81.26 196.63 o 20 2 1 181.90 185.14 175.25 o 22 2 1 253.46 254.30 232.95 o 24 2 1 603.79 509.67 243.78 o -25 3 1 1078.04 940.74 404.97 o -23 3 1 325.17 133.73 279.61 o -21 3 1 2383.65 2771.58 288.82 o -19 3 1 1795.46 1478.45 423.53 o -17 3 1 1431.15 1281.28 270.13 o -15 3 1 6891.37 7267.19 458.30 o -13 3 1 689.65 892.60 160.10 o -11 3 1 1113.21 1256.29 127.05 o -9 3 1 2606.98 2745.27 182.46 o -7 3 1 25081.64 25582.80 228.21 o -5 3 1 2435.64 2469.44 218.96 o -3 3 1 25943.41 28170.98 520.55 o -1 3 1 5165.26 5986.42 490.06 o 1 3 1 26031.21 27764.39 425.72 o 3 3 1 676.92 715.10 107.60 o 5 3 1 23707.96 26258.60 434.28 o 7 3 1 11813.51 12337.67 194.15 o 9 3 1 4325.90 4286.97 241.38 o 11 3 1 2877.81 3558.57 535.20 o 13 3 1 1504.37 2065.44 249.28 o 15 3 1 863.28 877.07 242.62 o 17 3 1 1350.59 1287.30 284.69 o 19 3 1 603.23 719.06 292.04 o 21 3 1 698.20 520.18 300.06 o 23 3 1 902.34 692.96 299.42 o -22 4 1 1000.66 674.78 638.30 o -20 4 1 1.20 105.78 208.42 o -18 4 1 2088.55 2128.72 249.29 o -16 4 1 670.87 571.42 163.45 o -14 4 1 2045.20 2359.57 331.38 o -12 4 1 588.05 642.06 134.36 o -10 4 1 4220.31 4659.67 197.94 o -8 4 1 586.84 626.14 352.58 o -6 4 1 2477.31 2621.13 291.91 o -4 4 1 6374.81 6506.90 365.21 o -2 4 1 9768.73 10441.43 450.80 o 0 4 1 18283.51 20051.06 579.86 o 2 4 1 9241.85 9910.96 356.32 o 4 4 1 17756.73 19301.29 1595.65 o 6 4 1 309.89 346.49 237.07 o 8 4 1 8324.51 9442.84 706.23 o 10 4 1 1331.09 957.93 143.97 o 12 4 1 4803.02 5531.71 380.21 o 14 4 1 41.58 13.37 148.78 o 16 4 1 4710.87 4604.20 304.13 o 18 4 1 141.16 85.39 197.55 o 20 4 1 979.00 1209.74 620.07 o 22 4 1 42.50 -88.86 224.88 o -21 5 1 217.67 334.32 358.63 o -19 5 1 337.83 176.28 376.87 o -17 5 1 86.48 121.57 389.02 o -15 5 1 768.93 729.48 419.45 o -13 5 1 787.69 765.96 437.69 o -11 5 1 1892.40 1933.49 468.17 o -9 5 1 658.79 790.27 231.00 o -7 5 1 4646.06 4580.68 857.74 o -5 5 1 501.52 486.31 273.55 o -3 5 1 3578.65 3837.95 231.13 o -1 5 1 82.42 310.00 237.06 o 1 5 1 2852.84 3338.77 565.58 o 3 5 1 61.27 36.47 261.37 o 5 5 1 4669.13 5683.81 233.68 o 7 5 1 487.67 462.37 130.44 o 9 5 1 9117.93 10001.67 961.82 o 11 5 1 2536.35 2856.80 268.53 o 13 5 1 2119.78 2296.78 200.84 o 15 5 1 1083.03 885.61 261.41 o 17 5 1 589.88 402.42 273.12 o 19 5 1 474.65 522.77 589.63 o -18 6 1 181.18 48.63 340.39 o -16 6 1 2.09 85.10 583.52 o -14 6 1 509.36 407.27 431.59 o -12 6 1 224.39 200.59 334.32 o -10 6 1 709.18 759.87 352.58 o -8 6 1 450.43 705.13 437.67 o -6 6 1 276.23 224.91 224.91 o -4 6 1 134.40 139.80 297.84 o -2 6 1 2202.73 2055.19 364.83 o 0 6 1 361.85 565.31 395.11 o 2 6 1 1021.22 1203.70 340.44 o 4 6 1 1414.33 1392.24 492.45 o 6 6 1 891.90 644.39 449.86 o 8 6 1 434.26 431.59 291.78 o 10 6 1 53.26 6.08 382.94 o 12 6 1 807.82 853.27 269.90 o 14 6 1 2.67 44.36 238.28 o 16 6 1 335.68 385.68 229.29 o -13 7 1 4.57 36.47 389.01 o -11 7 1 13.41 30.39 249.21 o -9 7 1 80.59 145.88 498.43 o -7 7 1 263.58 425.50 261.38 o -5 7 1 0.66 79.02 565.28 o -3 7 1 376.24 346.48 534.92 o -1 7 1 0.10 18.23 443.72 o 1 7 1 161.39 382.94 504.51 o 3 7 1 87.72 218.82 419.41 o 5 7 1 161.86 182.35 291.77 o 7 7 1 0.56 97.25 322.15 o 9 7 1 0.74 12.16 510.58 o 11 7 1 23.53 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