#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214061.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_2214061_Fobs loop_ _publ_author_name 'Gao, Yu-Xiang' 'Wang, Li-Bin' 'Niu, Yan-Ling' 'Hao, Lu-Jiang' _publ_section_title ; catena-Poly[[aqua(pyrazine-2-carboxylato)cobalt(II)]-\m-pyrazine-2-carboxylato] ; _journal_coeditor_code BI2194 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1882 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.0121 _cell_length_b 9.5327 _cell_length_c 15.0232 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.8101 _[local]_cod_data_source_file bi2194Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061122a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.59 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 4 0 0 1495.05 1352.39 21.15 o 6 0 0 955.11 943.81 33.21 o 8 0 0 1752.44 1842.58 56.55 o 2 1 0 607.96 645.42 6.87 o 4 1 0 6115.48 6370.65 50.78 o 5 1 0 1039.79 998.07 14.03 o 6 1 0 413.30 385.79 15.08 o 7 1 0 767.51 734.83 22.63 o 8 1 0 168.57 204.48 14.75 o 9 1 0 408.91 442.94 38.42 o 0 2 0 14.28 24.24 8.33 o 3 2 0 73.92 73.28 3.57 o 4 2 0 568.08 583.72 8.27 o 5 2 0 1786.33 1632.64 41.40 o 6 2 0 256.21 251.67 12.61 o 7 2 0 1821.42 1931.85 38.91 o 8 2 0 9.18 9.63 7.19 o 9 2 0 311.01 326.68 18.09 o 1 3 0 2512.07 2310.64 31.36 o 2 3 0 320.75 323.66 8.07 o 3 3 0 1327.91 1342.36 17.33 o 4 3 0 103.68 100.01 4.02 o 5 3 0 355.70 339.87 10.32 o 6 3 0 3.29 -3.42 4.37 o 7 3 0 154.32 149.31 15.54 o 8 3 0 144.83 130.72 13.34 o 9 3 0 146.54 158.01 23.99 o 0 4 0 2140.65 2234.78 46.38 o 1 4 0 24.44 25.32 4.71 o 2 4 0 1520.08 1493.75 25.60 o 3 4 0 279.55 262.01 5.96 o 4 4 0 421.01 409.95 14.39 o 5 4 0 429.30 415.81 12.10 o 6 4 0 2018.62 2029.70 43.78 o 7 4 0 71.61 83.24 10.63 o 8 4 0 450.69 419.34 19.37 o 9 4 0 20.21 6.93 8.73 o 1 5 0 627.87 608.79 16.28 o 2 5 0 1366.13 1321.66 20.97 o 3 5 0 1212.02 1235.12 20.84 o 4 5 0 398.51 391.08 11.79 o 5 5 0 36.13 31.01 5.64 o 6 5 0 116.92 118.58 12.77 o 7 5 0 4.33 -1.35 6.38 o 8 5 0 2.39 8.15 7.35 o 0 6 0 1120.79 1252.73 37.62 o 1 6 0 7656.53 8258.62 97.63 o 2 6 0 262.41 233.24 15.47 o 3 6 0 187.04 176.34 16.42 o 4 6 0 254.15 254.12 18.45 o 5 6 0 575.69 557.85 15.66 o 6 6 0 26.29 31.48 8.52 o 7 6 0 1013.92 1097.03 65.87 o 8 6 0 95.86 85.54 13.21 o 1 7 0 498.87 467.74 17.45 o 2 7 0 532.69 501.82 18.09 o 3 7 0 2403.45 2541.86 63.66 o 4 7 0 37.77 47.30 8.57 o 5 7 0 474.84 449.65 18.57 o 6 7 0 203.18 163.16 16.97 o 7 7 0 33.86 41.67 10.62 o 0 8 0 288.53 263.14 21.02 o 1 8 0 319.82 312.71 16.08 o 2 8 0 2100.86 2044.06 152.56 o 3 8 0 336.86 338.47 16.64 o 4 8 0 284.62 253.33 21.88 o 5 8 0 2.18 -1.30 7.17 o 6 8 0 1486.08 1414.03 62.28 o 7 8 0 271.66 278.20 17.74 o 1 9 0 25.89 20.98 8.90 o 2 9 0 2521.30 2578.84 106.46 o 3 9 0 30.79 35.31 9.39 o 4 9 0 340.93 323.74 39.04 o 5 9 0 23.98 15.63 13.05 o 6 9 0 64.76 86.37 14.10 o 0 10 0 476.31 447.54 29.29 o 1 10 0 350.28 339.51 20.04 o 2 10 0 140.39 139.43 15.05 o 3 10 0 216.00 215.55 17.51 o 4 10 0 566.18 555.73 23.64 o 5 10 0 247.90 260.74 20.34 o 1 11 0 42.72 34.31 11.19 o 2 11 0 2.14 -8.56 9.40 o 3 11 0 98.06 95.45 18.81 o 1 0 1 7968.83 8016.42 58.50 o 2 0 1 1252.24 1350.48 15.59 o 3 0 1 6.15 5.72 1.31 o 4 0 1 10956.48 11416.58 77.14 o 6 0 1 943.10 858.52 22.35 o 7 0 1 31.22 16.97 9.50 o 8 0 1 733.21 778.81 34.46 o -9 1 1 532.62 541.77 28.99 o -8 1 1 644.57 690.65 23.76 o -7 1 1 238.79 257.06 13.91 o -6 1 1 929.01 855.04 22.54 o -5 1 1 1401.26 1364.85 17.85 o -4 1 1 1389.38 1410.68 13.77 o -3 1 1 1843.59 1835.93 15.88 o -2 1 1 3772.17 3696.87 33.86 o -1 1 1 13236.62 13160.91 109.47 o 0 1 1 5582.01 6153.92 106.70 o 1 1 1 13236.62 13069.45 85.91 o 2 1 1 3772.17 3712.13 41.65 o 3 1 1 1843.59 1881.85 16.49 o 4 1 1 1389.38 1371.81 15.44 o 5 1 1 1401.26 1371.70 18.65 o 6 1 1 929.01 893.51 40.22 o 7 1 1 238.79 259.93 13.92 o 8 1 1 644.57 632.69 25.95 o 9 1 1 532.62 571.28 23.43 o -9 2 1 375.66 392.86 23.22 o -8 2 1 148.96 138.15 13.13 o -7 2 1 425.49 436.30 17.68 o -6 2 1 1021.72 1074.22 25.77 o -5 2 1 1955.00 1971.26 22.87 o -4 2 1 405.45 418.92 6.67 o -3 2 1 1396.79 1360.52 13.20 o -2 2 1 988.49 917.31 10.81 o -1 2 1 683.16 669.69 10.61 o 1 2 1 683.16 671.79 11.54 o 2 2 1 988.49 913.51 12.92 o 3 2 1 1396.79 1354.20 15.07 o 4 2 1 405.46 422.56 8.02 o 5 2 1 1955.01 1965.50 21.57 o 6 2 1 1021.72 1008.97 38.05 o 7 2 1 425.49 408.24 17.29 o 8 2 1 148.96 150.61 17.01 o 9 2 1 375.66 395.35 19.74 o -9 3 1 38.68 32.63 9.37 o -8 3 1 106.71 99.85 11.71 o -7 3 1 1884.71 1979.53 39.73 o -6 3 1 320.09 322.79 13.63 o -5 3 1 1215.50 1183.44 24.60 o -4 3 1 869.35 857.78 10.78 o -3 3 1 5278.71 5510.32 45.62 o -2 3 1 1732.06 1607.03 31.29 o -1 3 1 403.58 384.35 11.35 o 0 3 1 1426.13 1454.93 18.19 o 1 3 1 403.58 409.21 19.83 o 2 3 1 1732.06 1628.28 20.59 o 3 3 1 5278.71 5448.55 65.36 o 4 3 1 869.35 851.23 12.68 o 5 3 1 1215.50 1159.14 16.07 o 6 3 1 320.09 327.85 21.63 o 7 3 1 1884.71 1951.99 39.51 o 8 3 1 106.71 107.15 12.68 o 9 3 1 38.68 26.52 14.25 o -9 4 1 36.36 20.92 8.60 o -8 4 1 244.76 222.76 14.76 o -7 4 1 484.40 458.84 22.43 o -6 4 1 457.50 438.95 13.35 o -5 4 1 279.31 276.89 10.84 o -4 4 1 1533.79 1599.76 19.25 o -3 4 1 903.67 999.76 34.45 o -2 4 1 846.30 848.22 14.90 o -1 4 1 167.05 178.09 6.68 o 0 4 1 142.49 151.97 6.17 o 1 4 1 167.05 167.34 8.16 o 2 4 1 846.30 843.78 18.21 o 3 4 1 903.67 942.50 16.63 o 4 4 1 1533.79 1630.53 20.42 o 5 4 1 279.31 255.00 9.65 o 6 4 1 457.50 420.13 16.75 o 7 4 1 484.40 483.54 19.34 o 8 4 1 244.76 232.09 15.88 o 9 4 1 36.36 30.56 10.17 o -8 5 1 503.50 506.11 21.68 o -7 5 1 178.90 193.19 14.73 o -6 5 1 407.95 417.92 13.63 o -5 5 1 508.36 498.14 14.08 o -4 5 1 57.49 48.01 5.87 o -3 5 1 1558.20 1630.86 24.64 o -2 5 1 354.04 341.33 10.25 o -1 5 1 2353.15 2311.79 29.39 o 0 5 1 3119.04 3463.64 39.59 o 1 5 1 2353.15 2282.00 40.07 o 2 5 1 354.04 348.53 12.75 o 3 5 1 1558.20 1596.89 29.83 o 4 5 1 57.49 45.23 7.33 o 5 5 1 508.36 491.45 17.49 o 6 5 1 407.95 418.71 17.31 o 7 5 1 178.89 162.78 14.06 o 8 5 1 503.50 469.24 20.88 o -8 6 1 66.46 77.27 12.33 o -7 6 1 14.70 3.64 7.05 o -6 6 1 75.05 76.30 12.31 o -5 6 1 787.80 762.27 18.41 o -4 6 1 45.77 40.88 8.26 o -3 6 1 1499.15 1499.00 49.05 o -2 6 1 781.37 774.32 16.69 o -1 6 1 1190.95 1181.14 25.42 o 0 6 1 699.42 776.14 20.42 o 1 6 1 1190.95 1161.09 25.43 o 2 6 1 781.37 751.62 20.21 o 3 6 1 1499.15 1538.44 31.27 o 4 6 1 45.77 27.91 7.39 o 5 6 1 787.80 738.95 24.72 o 6 6 1 75.05 74.50 17.56 o 7 6 1 14.70 11.78 7.81 o 8 6 1 66.46 45.92 10.43 o -7 7 1 879.40 843.43 27.75 o -6 7 1 281.08 267.64 12.59 o -5 7 1 231.94 206.51 11.34 o -4 7 1 926.18 978.10 21.67 o -3 7 1 199.80 181.04 12.14 o -2 7 1 961.82 946.44 23.38 o -1 7 1 1723.00 1877.96 36.15 o 0 7 1 1203.59 1288.36 29.02 o 1 7 1 1723.01 1821.20 61.91 o 2 7 1 961.82 1001.82 25.44 o 3 7 1 199.80 214.79 18.94 o 4 7 1 926.18 983.45 26.83 o 5 7 1 231.94 225.47 14.97 o 6 7 1 281.08 274.90 15.85 o 7 7 1 879.40 897.57 29.62 o -7 8 1 241.93 242.65 32.23 o -6 8 1 52.68 53.35 22.37 o -5 8 1 183.40 191.49 16.48 o -4 8 1 215.03 224.41 21.08 o -3 8 1 401.39 410.91 18.17 o -2 8 1 1874.21 1875.20 38.25 o -1 8 1 287.19 320.22 16.33 o 0 8 1 3.31 -0.48 6.61 o 1 8 1 287.19 305.07 15.93 o 2 8 1 1874.21 1867.97 38.20 o 3 8 1 401.39 373.58 23.84 o 4 8 1 215.03 226.31 21.08 o 5 8 1 183.40 218.77 16.34 o 6 8 1 52.68 39.82 9.79 o 7 8 1 241.93 260.16 19.45 o -6 9 1 1079.82 1112.85 33.72 o -5 9 1 66.29 65.45 17.59 o -4 9 1 426.30 428.14 22.86 o -3 9 1 838.14 771.65 25.46 o -2 9 1 626.19 603.96 22.55 o -1 9 1 100.66 103.49 19.12 o 0 9 1 548.19 578.78 21.99 o 1 9 1 100.66 103.92 12.76 o 2 9 1 626.19 588.63 41.74 o 3 9 1 838.14 823.54 26.46 o 4 9 1 426.31 409.06 21.51 o 5 9 1 66.29 45.65 15.99 o 6 9 1 1079.82 1177.73 34.92 o -5 10 1 105.73 92.00 14.80 o -4 10 1 308.52 299.02 18.22 o -3 10 1 846.03 820.58 28.03 o -2 10 1 51.50 38.40 10.97 o -1 10 1 205.46 227.22 17.76 o 0 10 1 99.72 110.42 13.61 o 1 10 1 205.46 192.85 16.64 o 2 10 1 51.50 30.86 10.39 o 3 10 1 846.03 850.33 28.81 o 4 10 1 308.52 315.15 18.73 o 5 10 1 105.73 129.72 15.64 o -3 11 1 38.25 38.12 15.75 o -2 11 1 60.34 46.76 12.57 o -1 11 1 303.16 327.69 19.43 o 0 11 1 9.73 7.98 9.81 o 1 11 1 303.16 283.22 18.52 o 2 11 1 60.34 39.33 11.62 o 3 11 1 38.25 31.48 11.54 o 1 0 2 1687.00 1625.88 12.55 o 2 0 2 47.60 43.07 3.40 o 4 0 2 468.34 450.79 8.84 o 5 0 2 2089.71 2032.12 23.35 o 6 0 2 147.83 146.55 10.03 o 7 0 2 7.74 0.19 5.79 o 8 0 2 49.12 44.43 9.74 o -9 1 2 200.59 194.40 16.33 o -8 1 2 530.12 547.78 25.07 o -7 1 2 281.78 310.35 15.04 o -6 1 2 637.97 616.79 17.43 o -5 1 2 1060.16 976.66 14.89 o -4 1 2 931.37 905.60 14.95 o -3 1 2 4038.64 4151.63 35.11 o -2 1 2 4921.35 4653.37 37.29 o -1 1 2 4778.77 5164.56 53.87 o 2 1 2 4921.35 4719.06 37.64 o 3 1 2 4038.64 4029.73 54.90 o 4 1 2 931.37 908.64 13.05 o 5 1 2 1060.16 1021.37 15.21 o 6 1 2 637.97 591.35 24.33 o 7 1 2 281.78 284.31 14.41 o 8 1 2 530.11 521.67 20.69 o 9 1 2 200.59 202.99 16.64 o -9 2 2 90.57 97.46 12.66 o -8 2 2 486.45 455.04 19.59 o -7 2 2 61.91 55.58 8.76 o -6 2 2 1954.00 1943.45 24.56 o -5 2 2 234.72 228.53 7.26 o -4 2 2 5934.72 6255.88 60.48 o -3 2 2 1518.42 1522.17 21.29 o -2 2 2 5317.15 5166.23 47.72 o -1 2 2 1811.86 1873.33 17.02 o 0 2 2 1383.81 1495.55 14.78 o 1 2 2 1811.85 1906.67 19.67 o 2 2 2 5317.15 5144.96 41.71 o 3 2 2 1518.42 1564.08 18.56 o 4 2 2 5934.72 6350.42 53.24 o 5 2 2 234.72 217.88 8.04 o 6 2 2 1954.00 1934.73 36.39 o 7 2 2 61.91 68.29 12.07 o 8 2 2 486.45 452.55 19.62 o 9 2 2 90.56 87.35 17.77 o -9 3 2 165.25 179.71 27.64 o -8 3 2 452.14 465.42 26.38 o -7 3 2 367.83 373.79 16.64 o -6 3 2 826.14 821.14 28.18 o -5 3 2 729.84 715.27 12.86 o -4 3 2 113.01 111.17 5.71 o -3 3 2 1683.50 1718.36 19.09 o -2 3 2 439.41 431.84 10.72 o -1 3 2 1786.63 1849.13 21.74 o 1 3 2 1786.64 1843.67 18.66 o 2 3 2 439.41 425.76 9.63 o 3 3 2 1683.50 1760.81 22.47 o 4 3 2 113.01 107.74 6.08 o 5 3 2 729.84 755.05 15.13 o 6 3 2 826.14 837.66 22.92 o 7 3 2 367.83 374.54 16.64 o 8 3 2 452.14 490.67 20.45 o 9 3 2 165.25 191.14 16.68 o -9 4 2 337.41 314.70 18.37 o -8 4 2 30.46 25.59 8.54 o -7 4 2 219.52 215.46 13.44 o -6 4 2 280.82 282.32 11.03 o -5 4 2 1553.20 1529.12 25.66 o -4 4 2 486.89 517.85 10.62 o -3 4 2 2979.57 2994.39 29.42 o -2 4 2 743.33 728.01 19.01 o -1 4 2 629.27 637.26 12.49 o 0 4 2 2.13 11.93 5.06 o 1 4 2 629.27 627.44 12.09 o 2 4 2 743.33 716.92 17.89 o 3 4 2 2979.57 3062.35 43.32 o 4 4 2 486.89 497.30 12.17 o 5 4 2 1553.20 1547.78 40.31 o 6 4 2 280.82 282.66 14.12 o 7 4 2 219.52 213.15 13.37 o 8 4 2 30.46 38.51 9.77 o 9 4 2 337.41 331.55 25.34 o -8 5 2 16.96 11.94 7.77 o -7 5 2 1002.26 1081.00 29.53 o -6 5 2 137.59 137.74 9.55 o -5 5 2 1162.64 1097.00 31.02 o -4 5 2 337.34 326.41 11.07 o -3 5 2 1377.36 1452.94 28.75 o -2 5 2 902.93 919.16 16.98 o -1 5 2 2007.90 2106.96 27.69 o 0 5 2 850.57 900.83 27.55 o 1 5 2 2007.90 2081.79 29.66 o 2 5 2 902.93 861.04 20.21 o 3 5 2 1377.35 1400.91 27.62 o 4 5 2 337.33 328.14 10.73 o 5 5 2 1162.64 1086.69 20.36 o 6 5 2 137.59 151.50 28.22 o 7 5 2 1002.26 1057.85 104.37 o 8 5 2 16.96 23.19 11.34 o -8 6 2 91.09 86.13 12.22 o -7 6 2 96.49 108.39 12.36 o -6 6 2 205.23 186.61 10.33 o -5 6 2 249.08 233.81 10.79 o -4 6 2 1262.16 1317.25 24.04 o -3 6 2 521.88 525.67 14.33 o -2 6 2 1650.17 1595.41 25.22 o -1 6 2 167.51 185.11 8.62 o 0 6 2 784.43 837.68 17.18 o 1 6 2 167.51 175.29 10.56 o 2 6 2 1650.17 1643.08 56.89 o 3 6 2 521.88 543.75 18.00 o 4 6 2 1262.16 1372.80 68.65 o 5 6 2 249.08 242.47 13.68 o 6 6 2 205.22 202.68 13.47 o 7 6 2 96.49 84.46 11.44 o 8 6 2 91.08 92.36 13.42 o -7 7 2 130.33 107.22 12.70 o -6 7 2 811.15 828.46 21.34 o -5 7 2 14.97 9.35 7.13 o -4 7 2 588.40 602.70 17.11 o -3 7 2 395.57 405.52 17.18 o -2 7 2 957.42 948.82 20.19 o -1 7 2 911.90 864.99 30.46 o 0 7 2 1644.02 1792.16 67.61 o 1 7 2 911.90 882.80 23.76 o 2 7 2 957.42 944.45 24.72 o 3 7 2 395.56 419.34 17.16 o 4 7 2 588.40 632.74 21.38 o 5 7 2 14.97 15.55 7.24 o 6 7 2 811.15 833.19 32.41 o 7 7 2 130.33 150.14 31.99 o -7 8 2 59.87 71.17 12.41 o -6 8 2 84.25 88.84 11.56 o -5 8 2 708.33 704.96 24.19 o -4 8 2 216.23 206.90 22.86 o -3 8 2 1841.31 1856.84 38.79 o -2 8 2 178.28 188.07 11.15 o -1 8 2 424.61 416.13 21.88 o 0 8 2 136.78 138.13 12.82 o 1 8 2 424.61 439.82 18.33 o 2 8 2 178.28 182.79 15.72 o 3 8 2 1841.32 1956.33 39.90 o 4 8 2 216.23 231.52 24.15 o 5 8 2 708.33 705.84 24.67 o 6 8 2 84.25 63.68 11.02 o 7 8 2 59.87 67.90 12.52 o -6 9 2 62.81 79.07 12.77 o -5 9 2 204.66 195.92 24.15 o -4 9 2 574.91 592.27 23.10 o -3 9 2 44.47 58.56 10.56 o -2 9 2 183.68 201.37 15.82 o -1 9 2 547.47 555.11 27.52 o 0 9 2 274.07 284.00 16.82 o 1 9 2 547.47 570.44 22.04 o 2 9 2 183.68 204.26 17.77 o 3 9 2 44.47 61.54 18.08 o 4 9 2 574.91 559.28 22.64 o 5 9 2 204.66 227.15 17.67 o 6 9 2 62.81 43.30 10.95 o -5 10 2 190.83 199.71 18.28 o -4 10 2 445.11 444.88 45.68 o -3 10 2 452.88 463.87 21.65 o -2 10 2 291.24 279.91 17.37 o -1 10 2 13.91 5.42 8.45 o 0 10 2 191.25 202.40 16.66 o 1 10 2 13.91 2.02 10.42 o 2 10 2 291.24 278.07 18.48 o 3 10 2 452.88 465.28 30.21 o 4 10 2 445.11 455.71 21.61 o 5 10 2 190.84 239.98 28.01 o -3 11 2 234.74 255.38 20.19 o -2 11 2 118.11 110.60 20.56 o -1 11 2 87.89 81.19 15.35 o 0 11 2 586.29 586.87 38.18 o 1 11 2 87.89 94.14 14.10 o 2 11 2 118.12 100.77 15.30 o 3 11 2 234.74 269.21 29.97 o 2 0 3 156.08 148.38 3.27 o 3 0 3 194.35 200.62 14.30 o 4 0 3 38.69 47.78 4.56 o 5 0 3 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