#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203580.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_2203580_Fobs loop_ _publ_author_name 'Xiang, Guang-Qi' 'Zhu, Nan-Wen' 'Hu, Mao-Lin' 'Xiao, Hong-Ping' 'Chen, Xiao-Xia' _publ_section_title ; Polymeric bis(hydrogen pyrazine-2,3-dicarboxylato)copper(II) N,N'-dimethylformamide disolvate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m647 _journal_page_last m649 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 76.147 _cell_angle_beta 88.002 _cell_angle_gamma 70.902 _cell_length_a 6.2890 _cell_length_b 7.6786 _cell_length_c 12.6865 _exptl_crystal_F_000 279.00 _reflns_d_resolution_high 0.8345 _[local]_cod_data_source_file cv6298Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xem in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.24 _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' 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 1 0 0 16.53 28.91 2.06 o 2 0 0 4.04 7.06 1.60 o 3 0 0 832.28 850.93 21.81 o 4 0 0 2.03 9.99 2.48 o 5 0 0 31.97 68.47 8.12 o 6 0 0 68.82 64.91 10.51 o -6 1 0 70.48 80.54 18.55 o -5 1 0 292.42 264.91 15.48 o -4 1 0 376.50 364.11 16.61 o -3 1 0 412.03 455.61 16.53 o -2 1 0 442.75 443.79 13.49 o 0 1 0 1664.60 1805.19 19.04 o 1 1 0 2.61 5.94 1.20 o 2 1 0 167.68 172.28 7.04 o 3 1 0 51.71 32.91 4.14 o 4 1 0 27.66 19.46 3.71 o 5 1 0 184.07 168.33 11.26 o 6 1 0 39.22 46.98 9.22 o 7 1 0 30.94 56.38 12.75 o -6 2 0 47.75 52.97 15.19 o -5 2 0 34.70 39.50 8.58 o -4 2 0 127.56 135.01 9.99 o -3 2 0 174.39 154.19 9.30 o -2 2 0 368.23 345.41 12.21 o -1 2 0 87.57 63.71 13.95 o 0 2 0 108.27 157.70 6.16 o 1 2 0 1288.59 1401.67 20.22 o 2 2 0 43.38 43.32 3.36 o 3 2 0 425.04 417.31 13.35 o 4 2 0 685.54 677.22 20.61 o 5 2 0 160.15 144.66 14.52 o 6 2 0 100.23 139.38 17.04 o 7 2 0 158.59 184.83 29.98 o -5 3 0 34.18 31.39 7.25 o -4 3 0 15.40 16.05 10.76 o -3 3 0 564.55 471.68 27.28 o -2 3 0 713.05 723.31 19.30 o -1 3 0 32.54 57.12 6.58 o 0 3 0 112.46 100.90 5.80 o 1 3 0 659.09 686.56 22.27 o 2 3 0 4203.92 4580.97 49.65 o 3 3 0 175.26 386.41 19.89 o 4 3 0 488.72 400.56 22.96 o 5 3 0 216.61 215.60 18.43 o 6 3 0 88.42 80.55 13.66 o -5 4 0 69.09 74.56 19.96 o -4 4 0 11.75 13.28 6.12 o -3 4 0 226.28 186.44 16.77 o -2 4 0 151.03 146.61 14.60 o -1 4 0 1.05 3.27 2.62 o 0 4 0 678.35 722.24 27.55 o 1 4 0 498.32 472.90 15.24 o 2 4 0 1809.72 2115.14 34.31 o 3 4 0 123.16 97.59 6.38 o 4 4 0 199.40 153.83 14.00 o 5 4 0 3.57 9.15 2.68 o 6 4 0 3.42 12.98 3.36 o 7 4 0 9.74 28.05 14.09 o -4 5 0 24.54 36.21 8.43 o -3 5 0 26.45 57.36 10.85 o -2 5 0 306.71 338.80 23.76 o -1 5 0 159.59 171.59 15.36 o 0 5 0 98.46 104.14 8.06 o 1 5 0 114.62 145.88 9.21 o 2 5 0 277.11 250.72 13.65 o 3 5 0 214.51 212.20 15.99 o 4 5 0 159.12 168.53 16.02 o 5 5 0 416.66 375.26 25.81 o 6 5 0 43.44 41.68 9.37 o 7 5 0 48.63 60.97 12.71 o -3 6 0 33.98 32.90 9.39 o -2 6 0 36.18 55.76 12.05 o -1 6 0 469.51 430.80 27.69 o 0 6 0 696.49 705.00 33.71 o 1 6 0 76.04 115.34 13.10 o 2 6 0 263.60 234.85 12.63 o 3 6 0 254.45 221.89 17.06 o 4 6 0 1.12 9.28 3.01 o 5 6 0 225.31 191.12 18.03 o 6 6 0 144.56 128.98 17.96 o -2 7 0 6.51 20.48 16.18 o -1 7 0 227.35 216.74 20.22 o 0 7 0 33.23 21.39 7.81 o 1 7 0 42.31 72.94 11.38 o 2 7 0 390.12 390.21 39.66 o 3 7 0 30.80 24.18 14.78 o 4 7 0 90.30 90.39 12.69 o 5 7 0 258.47 205.94 19.88 o 6 7 0 190.70 194.90 22.32 o 0 8 0 67.28 77.32 15.92 o 1 8 0 126.82 114.52 25.42 o 2 8 0 85.23 73.69 19.58 o 3 8 0 171.23 147.57 29.99 o 4 8 0 288.66 303.97 22.52 o 5 8 0 9.35 8.75 3.88 o -5 -8 1 31.59 28.57 10.95 o -4 -8 1 75.41 119.32 26.10 o -3 -8 1 82.97 59.61 18.92 o -2 -8 1 79.59 76.68 20.22 o -1 -8 1 134.39 131.14 27.04 o 0 -8 1 88.69 99.91 15.55 o -6 -7 1 138.99 145.23 19.07 o -5 -7 1 163.18 114.25 17.98 o -4 -7 1 33.06 52.89 15.79 o -3 -7 1 33.83 25.08 6.15 o -2 -7 1 687.45 643.97 52.70 o -1 -7 1 2.97 19.22 7.41 o 0 -7 1 248.04 234.73 20.44 o 1 -7 1 64.02 71.08 15.66 o 2 -7 1 17.05 27.11 10.22 o -6 -6 1 221.33 202.39 22.38 o -5 -6 1 424.02 396.12 40.36 o -4 -6 1 22.40 37.13 8.11 o -3 -6 1 105.71 102.57 12.49 o -2 -6 1 449.32 431.15 17.70 o -1 -6 1 33.64 51.70 9.11 o 0 -6 1 29.76 30.78 8.79 o 1 -6 1 87.31 81.69 13.54 o 2 -6 1 48.24 62.66 12.60 o 3 -6 1 34.26 58.46 11.20 o -7 -5 1 36.05 53.94 16.80 o -6 -5 1 122.44 155.76 19.05 o -5 -5 1 1.02 5.93 4.27 o -4 -5 1 12.18 25.02 6.72 o -3 -5 1 357.14 329.03 29.73 o -2 -5 1 17.03 46.30 5.56 o -1 -5 1 249.02 274.16 12.53 o 0 -5 1 408.42 352.99 33.68 o 1 -5 1 421.35 416.31 25.24 o 2 -5 1 237.12 242.59 20.19 o 3 -5 1 52.55 69.32 18.55 o 4 -5 1 19.45 30.01 11.68 o -7 -4 1 2.09 15.66 7.59 o -6 -4 1 8.53 20.39 5.59 o -5 -4 1 661.31 619.47 33.22 o -4 -4 1 535.31 469.13 25.62 o -3 -4 1 82.63 60.97 5.24 o -2 -4 1 1009.63 1189.69 25.50 o -1 -4 1 741.59 704.05 20.22 o 0 -4 1 472.29 474.26 14.81 o 1 -4 1 378.96 358.92 21.04 o 2 -4 1 555.08 554.43 41.29 o 3 -4 1 39.32 53.05 10.50 o 4 -4 1 35.60 40.00 9.41 o 5 -4 1 0.27 7.50 7.84 o -7 -3 1 60.36 66.49 17.65 o -6 -3 1 1.04 18.87 4.99 o -5 -3 1 1281.49 1184.78 43.62 o -4 -3 1 328.39 317.47 13.96 o -3 -3 1 274.44 243.68 10.47 o -2 -3 1 1812.20 1937.80 30.83 o -1 -3 1 293.68 356.16 11.67 o 0 -3 1 960.50 939.80 18.45 o 1 -3 1 61.03 52.65 5.99 o 2 -3 1 11.14 7.74 3.40 o 3 -3 1 155.91 130.28 13.91 o 4 -3 1 128.30 122.43 15.61 o 5 -3 1 20.16 38.11 9.03 o -6 -2 1 0.68 5.11 3.48 o -5 -2 1 288.68 259.99 22.52 o -4 -2 1 451.99 489.61 30.37 o -3 -2 1 42.28 35.64 3.83 o -2 -2 1 2039.53 2007.08 46.31 o -1 -2 1 1393.51 1458.03 27.75 o 0 -2 1 248.77 304.03 8.08 o 1 -2 1 102.03 197.87 6.88 o 2 -2 1 313.16 307.01 35.30 o 3 -2 1 756.01 697.53 20.56 o 4 -2 1 215.49 209.04 23.03 o 5 -2 1 157.14 159.16 18.09 o 6 -2 1 79.32 71.67 17.55 o -7 -1 1 143.95 109.77 21.40 o -6 -1 1 94.67 113.31 20.74 o -5 -1 1 1.83 9.60 3.16 o -4 -1 1 85.35 124.01 22.01 o -3 -1 1 242.01 217.57 10.00 o -2 -1 1 576.59 594.08 14.37 o -1 -1 1 1446.71 1501.86 19.91 o 0 -1 1 4101.66 4232.57 37.78 o 2 -1 1 359.49 352.68 11.71 o 3 -1 1 630.21 612.26 19.16 o 4 -1 1 306.17 279.27 14.35 o 5 -1 1 55.10 62.68 10.83 o 6 -1 1 2.06 25.36 5.85 o -7 0 1 74.78 77.43 17.41 o -6 0 1 24.70 31.08 6.53 o -5 0 1 143.81 127.91 13.86 o -4 0 1 4.94 4.87 1.59 o -3 0 1 2111.90 2334.21 38.29 o -2 0 1 102.66 94.43 5.40 o -1 0 1 154.92 191.74 5.72 o 0 0 1 2402.51 2889.76 52.29 o 1 0 1 437.42 476.01 9.98 o 2 0 1 464.45 513.70 13.97 o 3 0 1 193.25 178.48 9.56 o 4 0 1 444.80 412.63 17.60 o 5 0 1 34.21 41.16 6.32 o 6 0 1 76.48 73.88 9.18 o -5 1 1 28.01 44.76 8.35 o -4 1 1 68.36 60.66 7.14 o -3 1 1 997.20 1061.63 25.86 o -2 1 1 19.92 34.57 3.92 o -1 1 1 1179.96 1322.76 18.95 o 0 1 1 4708.92 5191.82 66.09 o 1 1 1 376.66 380.48 12.06 o 2 1 1 307.11 281.46 10.06 o 3 1 1 37.77 43.09 4.61 o 4 1 1 513.87 497.27 18.11 o 5 1 1 141.00 108.85 9.67 o 6 1 1 108.69 90.47 14.73 o 7 1 1 48.15 52.94 12.99 o -6 2 1 30.77 41.79 10.42 o -5 2 1 193.38 230.45 27.69 o -4 2 1 258.63 252.26 13.93 o -3 2 1 57.00 59.60 6.42 o -2 2 1 1673.70 1847.02 55.92 o -1 2 1 550.25 535.99 13.48 o 0 2 1 1134.49 1143.17 18.98 o 1 2 1 1206.14 1340.63 18.70 o 2 2 1 529.27 469.89 12.96 o 3 2 1 50.07 113.41 6.19 o 4 2 1 6.45 19.13 6.41 o 5 2 1 339.25 301.57 21.48 o 6 2 1 216.77 212.05 18.85 o 7 2 1 48.32 59.30 11.51 o -5 3 1 257.30 217.46 28.35 o -4 3 1 7.32 16.96 5.12 o -3 3 1 303.19 277.80 13.64 o -1 3 1 1041.15 1328.67 25.39 o 0 3 1 1442.59 1635.74 27.41 o 1 3 1 2397.06 2435.85 39.45 o 2 3 1 79.45 77.75 4.35 o 3 3 1 1092.73 1422.82 48.41 o 4 3 1 69.90 59.61 9.61 o 5 3 1 16.55 18.23 5.41 o 6 3 1 406.50 398.19 27.43 o 7 3 1 0.66 8.29 10.49 o -5 4 1 71.98 74.88 18.32 o -4 4 1 24.68 50.93 12.14 o -3 4 1 261.81 266.56 20.19 o -2 4 1 147.24 147.28 14.26 o -1 4 1 245.48 213.34 10.66 o 0 4 1 77.00 92.84 6.65 o 1 4 1 773.84 711.67 18.81 o 2 4 1 1067.44 1254.70 57.06 o 3 4 1 832.23 847.98 31.71 o 4 4 1 132.44 106.56 13.22 o 5 4 1 239.12 221.40 19.06 o 6 4 1 361.84 368.22 27.15 o 7 4 1 8.67 37.57 8.14 o -4 5 1 33.78 52.54 15.49 o -3 5 1 104.03 106.40 15.19 o -2 5 1 233.02 230.80 20.63 o -1 5 1 472.14 480.13 32.29 o 0 5 1 367.19 325.19 14.66 o 1 5 1 521.96 685.61 20.84 o 2 5 1 704.89 662.34 19.73 o 3 5 1 71.53 60.51 9.29 o 4 5 1 341.79 312.21 21.59 o 5 5 1 7.75 17.82 5.62 o 6 5 1 2.43 40.40 8.50 o 7 5 1 70.82 86.51 15.48 o -3 6 1 79.64 86.40 15.03 o -2 6 1 91.54 108.52 18.13 o -1 6 1 195.73 193.98 17.23 o 0 6 1 95.40 184.66 16.15 o 1 6 1 114.65 151.63 10.26 o 2 6 1 344.42 318.10 19.68 o 3 6 1 136.24 139.21 17.21 o 4 6 1 58.92 58.51 10.28 o 5 6 1 45.30 53.36 10.38 o 6 6 1 85.77 108.19 16.26 o -2 7 1 1.01 15.95 5.34 o -1 7 1 99.06 115.72 16.14 o 0 7 1 29.31 42.90 8.63 o 1 7 1 12.71 26.39 5.93 o 2 7 1 135.93 152.23 21.02 o 3 7 1 607.14 561.53 30.05 o 4 7 1 143.24 130.19 15.69 o 5 7 1 179.02 191.49 20.41 o 6 7 1 140.10 112.33 16.90 o -1 8 1 85.03 118.62 36.19 o 0 8 1 51.57 70.01 17.75 o 1 8 1 223.22 230.85 31.50 o 2 8 1 42.01 44.25 15.81 o 3 8 1 89.69 63.20 18.49 o 4 8 1 105.85 112.61 20.45 o 5 8 1 119.12 92.04 14.12 o 2 9 1 39.34 34.19 12.39 o 3 9 1 36.99 64.11 19.46 o -4 -8 2 51.56 55.50 17.84 o -3 -8 2 250.85 265.24 35.65 o -2 -8 2 101.31 83.88 21.86 o -1 -8 2 53.96 66.71 19.78 o 0 -8 2 68.72 92.83 14.80 o -5 -7 2 274.38 234.78 20.76 o -4 -7 2 135.78 144.42 16.23 o -3 -7 2 128.91 101.58 22.94 o -2 -7 2 207.74 205.31 29.22 o -1 -7 2 83.45 106.20 14.78 o 0 -7 2 0.65 21.20 7.10 o 1 -7 2 1.09 28.71 12.42 o 2 -7 2 63.63 59.84 16.68 o -6 -6 2 98.62 123.02 19.90 o -5 -6 2 200.46 168.47 17.83 o -4 -6 2 4.48 5.70 4.40 o -3 -6 2 22.14 26.09 6.65 o -2 -6 2 183.75 148.24 15.94 o -1 -6 2 136.75 154.29 24.30 o 0 -6 2 47.44 57.46 10.08 o 1 -6 2 223.93 180.36 17.06 o 2 -6 2 124.97 108.49 16.50 o 3 -6 2 3.46 14.54 4.13 o -7 -5 2 85.07 95.23 22.56 o -6 -5 2 199.97 192.60 19.86 o -5 -5 2 45.45 42.22 10.87 o -4 -5 2 162.08 154.99 15.25 o -3 -5 2 17.31 22.60 4.83 o -2 -5 2 120.48 111.96 8.11 o -1 -5 2 802.46 850.39 22.93 o 0 -5 2 427.76 388.14 23.39 o 1 -5 2 112.71 120.44 15.19 o 2 -5 2 106.63 147.02 17.87 o 3 -5 2 37.42 49.53 10.76 o 4 -5 2 5.19 16.14 9.66 o -7 -4 2 75.56 111.75 27.00 o -6 -4 2 71.52 80.01 23.47 o -5 -4 2 209.70 202.14 24.91 o -4 -4 2 234.81 228.13 17.55 o -3 -4 2 35.60 31.27 4.51 o -2 -4 2 184.26 228.65 10.78 o -1 -4 2 299.53 287.77 11.88 o 0 -4 2 341.08 311.59 11.14 o 1 -4 2 381.59 374.31 22.17 o 2 -4 2 10.85 22.81 5.82 o 3 -4 2 79.36 98.45 14.58 o 4 -4 2 90.38 79.02 13.69 o 5 -4 2 2.20 40.18 10.19 o -6 -3 2 92.53 123.68 23.30 o -5 -3 2 897.05 858.98 36.90 o -4 -3 2 113.51 108.41 8.24 o -3 -3 2 553.71 1075.45 29.42 o -2 -3 2 966.13 906.37 21.04 o -1 -3 2 1043.17 1089.14 21.85 o 0 -3 2 133.26 123.51 5.78 o 1 -3 2 456.04 401.59 20.46 o 2 -3 2 1.99 42.26 10.56 o 3 -3 2 359.28 270.43 20.09 o 4 -3 2 232.71 172.50 17.70 o 5 -3 2 17.56 23.64 6.31 o -7 -2 2 40.51 36.18 11.54 o -6 -2 2 110.35 101.98 20.71 o -5 -2 2 533.44 512.45 20.56 o -4 -2 2 262.89 234.28 12.71 o -3 -2 2 1850.33 2000.69 34.59 o -2 -2 2 11.72 12.93 2.29 o -1 -2 2 96.71 127.61 6.24 o 0 -2 2 868.59 847.92 14.74 o 1 -2 2 723.68 640.62 22.92 o 2 -2 2 614.87 886.48 44.24 o 3 -2 2 385.22 302.80 20.17 o 4 -2 2 47.27 49.84 9.91 o 5 -2 2 3.01 12.60 3.99 o 6 -2 2 16.87 22.23 10.75 o -7 -1 2 92.48 103.67 22.44 o -6 -1 2 19.39 18.23 5.12 o -5 -1 2 154.43 138.07 10.18 o -4 -1 2 706.87 704.80 22.00 o -3 -1 2 185.27 158.11 8.64 o -2 -1 2 178.41 159.72 7.33 o -1 -1 2 140.00 157.40 6.31 o 0 -1 2 9.81 5.94 1.09 o 2 -1 2 1648.74 1767.96 33.99 o 3 -1 2 237.09 266.03 12.27 o 4 -1 2 150.68 166.03 10.67 o 5 -1 2 114.78 132.56 16.20 o 6 -1 2 33.21 40.24 9.24 o -7 0 2 81.86 59.13 16.37 o -6 0 2 2.21 13.43 3.56 o -5 0 2 26.56 28.71 5.99 o -4 0 2 7.90 7.27 1.78 o -3 0 2 511.88 470.38 15.65 o -2 0 2 980.00 1001.61 19.27 o -1 0 2 101.99 98.81 3.84 o 0 0 2 556.13 806.39 22.12 o 1 0 2 10777.79 11826.49 111.88 o 2 0 2 192.66 246.19 9.54 o 3 0 2 377.45 370.80 14.40 o 4 0 2 1325.94 1284.83 31.89 o 5 0 2 54.27 79.21 13.21 o 6 0 2 26.28 11.53 8.46 o -6 1 2 10.33 40.68 7.60 o -5 1 2 36.74 29.10 6.54 o -4 1 2 236.33 205.95 11.95 o -3 1 2 512.64 541.61 17.92 o -2 1 2 1494.21 1630.09 27.25 o -1 1 2 11934.20 12585.75 94.81 o 0 1 2 643.60 694.52 12.11 o 1 1 2 1926.02 2086.20 23.62 o 2 1 2 483.58 550.81 13.39 o 3 1 2 7.65 6.81 1.43 o 4 1 2 169.90 127.83 19.25 o 5 1 2 74.79 67.17 7.83 o 6 1 2 61.47 57.23 10.90 o 7 1 2 0.67 3.07 5.13 o -6 2 2 75.17 148.71 18.07 o -5 2 2 165.03 147.96 14.62 o -4 2 2 98.81 101.07 9.30 o -3 2 2 278.46 274.29 12.81 o -2 2 2 241.73 248.34 10.51 o -1 2 2 217.38 207.45 8.42 o 0 2 2 4.11 7.35 1.38 o 1 2 2 110.11 110.37 4.56 o 2 2 2 485.55 473.48 19.00 o 3 2 2 41.83 32.59 3.79 o 4 2 2 697.55 674.14 19.91 o 5 2 2 198.69 207.60 17.19 o 6 2 2 105.48 103.44 14.79 o 7 2 2 5.21 2.91 6.81 o -5 3 2 168.56 189.59 31.07 o -4 3 2 33.52 78.98 18.24 o -3 3 2 227.76 209.92 11.77 o -2 3 2 638.77 550.02 17.62 o -1 3 2 61.82 54.56 5.40 o 0 3 2 530.22 573.44 15.86 o 1 3 2 31.57 41.73 3.51 o 2 3 2 537.06 518.73 25.04 o 3 3 2 1481.09 1550.33 42.47 o 4 3 2 37.23 28.67 6.50 o 5 3 2 360.26 356.70 24.26 o 6 3 2 703.06 650.91 36.00 o 7 3 2 0.94 19.71 5.51 o -5 4 2 67.48 59.79 18.41 o -4 4 2 14.76 8.48 5.22 o -3 4 2 244.31 256.16 19.34 o -2 4 2 82.48 67.55 7.08 o -1 4 2 57.62 77.49 6.93 o 0 4 2 921.71 993.80 24.19 o 1 4 2 2513.45 2525.93 37.96 o 2 4 2 473.29 886.80 18.87 o 3 4 2 1200.21 1138.58 39.51 o 4 4 2 92.77 129.00 14.93 o 5 4 2 111.68 97.65 13.87 o 6 4 2 124.49 128.75 17.07 o 7 4 2 3.07 21.01 10.44 o -4 5 2 94.49 140.39 27.60 o -3 5 2 13.76 18.26 7.61 o -2 5 2 38.25 56.05 10.43 o -1 5 2 503.18 507.34 28.58 o 0 5 2 95.85 92.61 7.84 o 1 5 2 697.26 881.72 23.97 o 2 5 2 478.58 431.29 15.28 o 3 5 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