#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016920.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_2016920_Fobs loop_ _publ_author_name 'Atria, Ana Mar\'ia' 'Corsini, Gino' 'Talamilla, Arlyn' 'Garland, Maria Teresa' 'Baggio, Ricardo' _publ_section_title ; Two isomorphous cobalt(II) complexes: poly[[diaqua-\m-2,5-dicarboxybenzene-1,4-dicarboxylato-\m-1,2-di-4-pyridylethene-cobalt(II)] 1,2-di-4-pyridylethene solvate] and the 1,2-di-4-pyridylethane analogue ; _journal_coeditor_code FG3070 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m24 _journal_page_last m27 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.300 _cell_angle_beta 111.970 _cell_angle_gamma 105.644 _cell_length_a 9.0933 _cell_length_b 9.5887 _cell_length_c 10.0058 _exptl_crystal_F_000 371.00 _reflns_d_resolution_high 0.7605 _[local]_cod_data_source_file fg3070IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_F_calc_maximum 118.16 _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 0 195.83 197.34 1.39 o 2 0 0 13962.90 12590.68 192.00 o 3 0 0 2921.59 3111.99 14.97 o 4 0 0 1269.58 1295.85 6.69 o 5 0 0 2007.31 2001.15 10.91 o 6 0 0 2756.92 2890.11 16.79 o 7 0 0 121.52 128.78 2.48 o 8 0 0 267.30 265.73 5.87 o 9 0 0 7.82 7.95 0.79 o 10 0 0 54.33 54.30 2.02 o -10 1 0 283.92 280.25 7.27 o -9 1 0 163.64 159.62 2.55 o -8 1 0 211.89 202.12 3.56 o -7 1 0 1556.03 1615.47 10.25 o -6 1 0 1338.45 1339.69 9.33 o -5 1 0 3178.25 3380.92 19.22 o -4 1 0 702.62 722.46 5.78 o -3 1 0 833.45 818.11 6.92 o -2 1 0 2061.03 2139.04 11.68 o -1 1 0 1379.33 1401.54 9.07 o 0 1 0 1224.57 1283.32 7.21 o 1 1 0 196.53 189.01 1.13 o 2 1 0 2820.91 3134.71 14.94 o 3 1 0 157.00 168.23 1.50 o 4 1 0 194.83 237.26 1.73 o 5 1 0 294.29 309.05 2.46 o 6 1 0 0.99 1.66 0.29 o 7 1 0 17.15 14.06 0.67 o 8 1 0 17.53 22.75 1.13 o 9 1 0 14.17 14.07 1.02 o -10 2 0 64.01 64.70 1.91 o -9 2 0 107.79 111.19 2.06 o -8 2 0 23.57 24.76 0.97 o -7 2 0 246.25 238.26 2.51 o -6 2 0 4.63 5.87 0.42 o -5 2 0 156.04 153.49 1.65 o -4 2 0 40.70 63.38 0.91 o -3 2 0 0.90 3.18 0.17 o -2 2 0 12.23 10.89 0.44 o -1 2 0 1.10 1.03 0.11 o 0 2 0 829.33 952.74 6.65 o 1 2 0 2379.88 2378.93 11.45 o 2 2 0 406.47 473.29 2.70 o 3 2 0 1602.64 1662.64 8.39 o 4 2 0 75.68 63.06 0.85 o 5 2 0 153.65 143.94 1.72 o 6 2 0 129.98 127.36 1.72 o 7 2 0 190.97 178.07 2.81 o 8 2 0 127.52 121.27 2.45 o 9 2 0 115.58 130.05 3.18 o -10 3 0 97.84 101.25 2.41 o -9 3 0 199.48 188.93 3.14 o -8 3 0 0.78 0.82 0.35 o -7 3 0 235.20 215.60 2.34 o -6 3 0 38.85 32.70 0.79 o -5 3 0 10.02 4.45 0.40 o -4 3 0 3001.30 3227.58 15.60 o -3 3 0 113.28 86.44 0.81 o -2 3 0 356.33 366.75 2.15 o -1 3 0 516.60 561.64 3.70 o 0 3 0 253.31 264.17 1.62 o 1 3 0 2602.05 2589.04 12.54 o 2 3 0 1674.55 1778.79 8.89 o 3 3 0 9.66 3.07 0.25 o 4 3 0 243.24 236.33 2.15 o 5 3 0 5.17 5.14 0.43 o 6 3 0 36.86 29.42 0.86 o 7 3 0 323.10 338.09 5.76 o 8 3 0 17.08 17.73 1.25 o 9 3 0 3.06 4.69 1.09 o -10 4 0 35.74 32.34 1.43 o -9 4 0 53.83 57.51 1.69 o -8 4 0 54.27 55.14 1.33 o -7 4 0 7.02 5.92 0.52 o -6 4 0 0.67 0.72 0.26 o -5 4 0 101.83 94.90 1.13 o -4 4 0 694.62 684.82 4.18 o -3 4 0 94.94 78.88 0.91 o -2 4 0 6.40 2.12 0.17 o -1 4 0 75.92 62.82 0.65 o 0 4 0 103.98 132.52 1.09 o 1 4 0 1034.09 1048.27 5.94 o 2 4 0 446.38 430.78 2.69 o 3 4 0 7.19 8.34 0.40 o 4 4 0 20.92 19.15 0.59 o 5 4 0 4.24 2.31 0.34 o 6 4 0 6.80 8.89 0.58 o 7 4 0 153.81 156.55 3.23 o 8 4 0 9.75 10.47 1.40 o -10 5 0 90.88 90.54 2.26 o -9 5 0 5.35 6.23 0.73 o -8 5 0 267.37 248.40 3.38 o -7 5 0 12.65 14.06 0.85 o -6 5 0 12.31 11.94 0.63 o -5 5 0 517.76 488.19 3.40 o -4 5 0 294.65 271.08 2.10 o -3 5 0 309.01 283.04 2.10 o -2 5 0 648.53 662.56 4.42 o -1 5 0 217.35 259.60 1.78 o 0 5 0 18.65 18.43 0.37 o 1 5 0 523.61 538.27 3.53 o 2 5 0 112.64 102.45 1.21 o 3 5 0 88.58 78.59 2.41 o 4 5 0 147.85 145.74 2.03 o 5 5 0 21.47 14.33 0.88 o 6 5 0 336.84 334.50 4.32 o 7 5 0 40.58 39.15 2.15 o -10 6 0 71.30 76.83 2.10 o -9 6 0 355.53 355.38 5.32 o -8 6 0 8.02 9.85 0.71 o -7 6 0 149.47 153.26 2.23 o -6 6 0 1.96 1.53 0.33 o -5 6 0 233.75 242.16 2.38 o -4 6 0 332.53 337.07 2.62 o -3 6 0 358.61 382.84 2.57 o -2 6 0 104.23 93.58 1.53 o -1 6 0 92.42 91.24 1.09 o 0 6 0 439.82 442.88 3.50 o 1 6 0 250.80 261.79 2.50 o 2 6 0 907.07 895.99 6.24 o 3 6 0 247.04 257.69 2.67 o 4 6 0 139.48 132.27 2.39 o 5 6 0 104.17 90.95 2.06 o 6 6 0 189.16 188.24 3.81 o 7 6 0 35.05 33.71 3.27 o -10 7 0 102.95 99.96 2.97 o -9 7 0 54.06 53.05 1.66 o -8 7 0 99.62 97.97 1.89 o -7 7 0 68.91 67.59 1.80 o -6 7 0 497.97 492.18 4.22 o -5 7 0 126.21 125.37 2.03 o -4 7 0 946.73 947.47 6.50 o -3 7 0 170.17 148.96 1.78 o -2 7 0 973.11 997.73 6.66 o -1 7 0 407.81 422.78 3.49 o 0 7 0 557.92 575.02 4.45 o 1 7 0 467.02 476.06 3.96 o 2 7 0 93.73 93.01 1.51 o 3 7 0 310.09 309.53 3.51 o 4 7 0 117.96 119.05 2.38 o 5 7 0 101.55 96.05 2.72 o 6 7 0 56.95 55.97 2.10 o -9 8 0 258.74 270.98 7.94 o -8 8 0 105.89 104.52 3.43 o -7 8 0 123.28 121.12 2.38 o -6 8 0 1208.63 1276.65 9.55 o -5 8 0 38.08 33.63 1.13 o -4 8 0 47.69 48.46 1.05 o -3 8 0 763.55 782.21 6.34 o -2 8 0 3.00 5.19 0.50 o -1 8 0 1051.64 1096.31 8.19 o 0 8 0 91.52 88.96 1.47 o 1 8 0 14.58 12.85 0.73 o 2 8 0 123.07 120.60 2.38 o 3 8 0 309.17 302.15 3.63 o 4 8 0 71.32 70.87 1.92 o 5 8 0 256.84 271.26 4.16 o -9 9 0 33.64 30.12 1.40 o -8 9 0 108.70 113.02 2.47 o -7 9 0 128.78 129.83 2.55 o -6 9 0 24.99 25.06 0.99 o -5 9 0 12.88 10.49 0.91 o -4 9 0 2.60 1.93 0.37 o -3 9 0 280.46 289.48 3.35 o -2 9 0 202.28 194.28 2.75 o -1 9 0 203.05 197.20 3.54 o 0 9 0 1.08 2.02 1.19 o 1 9 0 1.46 1.01 0.33 o 2 9 0 197.12 196.32 2.88 o 3 9 0 65.64 63.68 1.63 o 4 9 0 277.37 304.30 4.47 o -9 10 0 86.83 91.54 4.46 o -8 10 0 180.53 193.16 3.41 o -7 10 0 22.81 20.22 1.36 o -6 10 0 44.16 40.94 1.64 o -5 10 0 48.76 50.59 1.56 o -4 10 0 40.85 39.40 1.44 o -3 10 0 409.29 395.84 6.35 o -2 10 0 115.57 122.35 2.41 o -1 10 0 122.76 115.88 3.09 o 0 10 0 48.15 47.14 1.56 o 1 10 0 131.12 134.26 2.74 o 2 10 0 219.04 227.06 3.75 o 3 10 0 152.30 166.09 4.33 o -7 11 0 58.26 55.28 2.05 o -6 11 0 70.70 71.38 1.99 o -5 11 0 351.34 373.81 5.65 o -4 11 0 155.05 147.76 2.84 o -3 11 0 110.12 113.20 2.48 o -2 11 0 219.55 226.58 4.27 o -1 11 0 96.58 93.68 2.30 o 0 11 0 231.75 254.00 4.07 o 1 11 0 97.72 99.03 2.82 o -6 12 0 9.00 8.15 1.22 o -5 12 0 381.44 411.41 11.09 o -4 12 0 7.31 5.91 1.07 o -3 12 0 2.34 3.57 0.83 o -2 12 0 18.83 18.82 2.42 o 1 -12 1 70.74 74.27 4.31 o 2 -12 1 3.12 3.21 1.18 o 4 -12 1 0.52 0.87 0.72 o 5 -12 1 52.89 54.81 2.59 o -2 -11 1 13.45 13.95 1.51 o -1 -11 1 56.49 52.10 1.75 o 0 -11 1 257.46 269.60 6.37 o 1 -11 1 54.43 51.38 1.69 o 2 -11 1 18.33 16.77 0.97 o 3 -11 1 88.27 95.39 2.09 o 4 -11 1 86.89 80.78 2.08 o 5 -11 1 301.87 312.84 4.45 o 6 -11 1 218.48 227.81 3.76 o -3 -10 1 61.47 65.74 3.05 o -2 -10 1 96.57 100.41 2.38 o -1 -10 1 226.60 232.46 3.69 o 0 -10 1 30.53 30.65 1.26 o 1 -10 1 349.96 354.23 4.74 o 2 -10 1 8.73 6.18 0.61 o 3 -10 1 390.19 392.89 4.29 o 4 -10 1 9.71 11.21 1.38 o 5 -10 1 46.61 49.06 1.57 o 6 -10 1 1.14 1.61 0.58 o 7 -10 1 2.63 4.46 0.63 o 8 -10 1 9.59 9.58 1.79 o -4 -9 1 363.46 394.93 5.14 o -3 -9 1 40.37 38.90 1.28 o -2 -9 1 46.89 50.59 1.36 o -1 -9 1 155.24 155.78 2.44 o 0 -9 1 183.65 165.33 2.49 o 1 -9 1 205.56 207.63 2.77 o 2 -9 1 248.21 256.69 3.13 o 3 -9 1 48.00 34.58 1.08 o 4 -9 1 165.10 176.88 3.01 o 5 -9 1 32.71 28.70 1.01 o 6 -9 1 0.75 0.57 0.30 o 7 -9 1 316.77 325.68 4.43 o 8 -9 1 122.58 127.72 2.69 o 9 -9 1 12.44 10.16 1.77 o -6 -8 1 33.35 28.66 2.98 o -5 -8 1 25.05 30.28 1.61 o -4 -8 1 594.84 602.74 7.05 o -3 -8 1 1.29 1.68 0.38 o -2 -8 1 246.63 243.43 2.74 o -1 -8 1 69.15 61.97 1.24 o 0 -8 1 253.19 246.71 3.38 o 1 -8 1 282.55 266.75 3.05 o 2 -8 1 1847.44 1827.82 12.60 o 3 -8 1 119.22 123.08 2.12 o 4 -8 1 1217.14 1178.31 8.79 o 5 -8 1 87.27 89.46 1.69 o 6 -8 1 1049.20 1085.42 8.48 o 7 -8 1 429.74 437.86 7.21 o 8 -8 1 253.91 259.58 3.90 o 9 -8 1 27.02 21.79 1.25 o -6 -7 1 50.61 46.30 1.87 o -5 -7 1 112.12 112.85 2.82 o -4 -7 1 188.96 181.90 2.61 o -3 -7 1 414.57 417.41 3.79 o -2 -7 1 86.58 79.32 1.37 o -1 -7 1 795.19 787.50 5.69 o 0 -7 1 171.95 158.00 1.87 o 1 -7 1 912.17 926.68 7.02 o 2 -7 1 731.80 740.69 5.30 o 3 -7 1 192.35 178.90 2.31 o 4 -7 1 3.79 4.91 0.46 o 5 -7 1 1128.90 1156.64 8.59 o 6 -7 1 14.16 15.43 0.92 o 7 -7 1 676.34 685.47 6.64 o 8 -7 1 9.32 9.99 0.74 o 9 -7 1 26.15 25.33 1.13 o 10 -7 1 13.05 14.95 2.14 o -7 -6 1 0.97 1.34 0.67 o -6 -6 1 55.27 49.82 1.85 o -5 -6 1 344.13 316.16 3.90 o -4 -6 1 1.30 1.81 0.33 o -3 -6 1 687.89 651.59 4.96 o -2 -6 1 233.41 223.47 2.33 o -1 -6 1 180.75 177.16 1.94 o 0 -6 1 657.65 647.53 5.05 o 1 -6 1 256.93 251.75 2.08 o 2 -6 1 35.19 21.45 0.51 o 3 -6 1 584.31 530.16 3.59 o 4 -6 1 1.14 1.60 0.30 o 5 -6 1 147.20 134.30 1.84 o 6 -6 1 5.72 6.28 0.71 o 7 -6 1 2.14 1.73 0.37 o 8 -6 1 6.58 4.72 0.60 o 9 -6 1 61.72 60.40 1.70 o 10 -6 1 0.58 -0.74 0.74 o -8 -5 1 104.28 105.36 3.58 o -7 -5 1 26.35 26.37 1.86 o -6 -5 1 135.84 129.94 2.47 o -5 -5 1 24.27 30.39 0.99 o -4 -5 1 2.72 2.04 0.34 o -3 -5 1 397.03 395.21 3.31 o -2 -5 1 63.17 49.17 1.14 o -1 -5 1 159.22 178.27 1.70 o 0 -5 1 138.14 103.62 1.11 o 1 -5 1 1346.96 1637.71 8.98 o 2 -5 1 2.58 1.55 0.41 o 3 -5 1 202.26 169.21 1.38 o 4 -5 1 149.43 168.35 1.92 o 5 -5 1 21.50 19.87 0.63 o 6 -5 1 0.68 0.55 0.28 o 7 -5 1 1.18 0.47 0.28 o 8 -5 1 342.47 329.59 3.75 o 9 -5 1 175.70 177.21 2.91 o 10 -5 1 62.55 58.04 1.83 o -8 -4 1 22.33 21.16 2.77 o -7 -4 1 53.89 52.28 2.83 o -6 -4 1 5.77 8.45 0.63 o -5 -4 1 6.25 7.84 0.51 o -4 -4 1 15.48 14.69 0.60 o -3 -4 1 207.86 191.43 1.59 o -2 -4 1 187.38 172.25 1.46 o -1 -4 1 5.59 5.50 0.35 o 0 -4 1 446.64 454.05 2.90 o 1 -4 1 1.44 1.16 0.16 o 2 -4 1 1467.04 1497.48 7.55 o 3 -4 1 3488.01 3740.55 19.16 o 4 -4 1 514.54 485.19 2.96 o 5 -4 1 1324.96 1460.39 8.26 o 6 -4 1 355.68 353.77 3.49 o 7 -4 1 174.15 165.91 2.44 o 8 -4 1 858.71 861.71 7.14 o 9 -4 1 135.70 132.17 2.65 o 10 -4 1 98.15 92.09 2.97 o -9 -3 1 25.31 19.20 1.18 o -8 -3 1 54.85 57.09 1.67 o -7 -3 1 277.45 289.87 3.79 o -6 -3 1 107.37 95.94 1.49 o -5 -3 1 72.54 70.47 1.07 o -4 -3 1 191.73 191.56 1.62 o -3 -3 1 1394.36 1429.36 7.38 o -2 -3 1 2690.32 2882.37 13.94 o -1 -3 1 3313.68 3484.29 16.65 o 0 -3 1 441.46 434.44 3.13 o 1 -3 1 1414.85 1476.62 7.69 o 2 -3 1 934.14 927.67 5.10 o 3 -3 1 2100.69 2226.43 13.04 o 4 -3 1 1046.34 1062.58 6.06 o 5 -3 1 77.41 66.31 0.93 o 6 -3 1 56.87 56.99 1.06 o 7 -3 1 8.47 7.55 0.60 o 8 -3 1 129.86 133.10 2.17 o 9 -3 1 15.64 14.07 1.00 o 10 -3 1 107.29 115.60 3.17 o -10 -2 1 7.36 5.87 1.01 o -9 -2 1 195.00 211.74 3.47 o -8 -2 1 99.51 102.07 2.19 o -7 -2 1 463.80 474.97 5.09 o -6 -2 1 23.05 14.00 0.56 o -5 -2 1 166.64 166.64 1.68 o -4 -2 1 167.15 133.36 1.23 o -3 -2 1 1336.25 1366.99 6.98 o -2 -2 1 2192.66 2182.08 10.60 o -1 -2 1 180.83 181.09 1.18 o 0 -2 1 12.01 13.03 0.26 o 1 -2 1 121.90 117.99 0.98 o 2 -2 1 433.27 480.70 2.65 o 3 -2 1 988.22 941.94 7.26 o 4 -2 1 994.24 1017.64 6.30 o 5 -2 1 9.03 4.90 0.37 o 6 -2 1 227.73 240.86 2.42 o 7 -2 1 51.31 49.68 1.10 o 8 -2 1 245.67 248.00 3.44 o 9 -2 1 155.84 153.88 2.86 o 10 -2 1 45.98 44.83 2.28 o -10 -1 1 300.59 317.76 7.11 o -9 -1 1 66.47 61.20 2.09 o -8 -1 1 448.71 440.48 4.49 o -7 -1 1 494.53 485.88 4.52 o -6 -1 1 270.01 275.36 2.38 o -5 -1 1 1047.72 1041.92 6.18 o -4 -1 1 4550.27 4886.25 23.29 o -3 -1 1 4.86 5.36 0.35 o -2 -1 1 13026.26 12265.27 97.59 o -1 -1 1 1767.81 1790.57 9.20 o 0 -1 1 1468.36 1437.94 7.45 o 1 -1 1 8682.84 8059.47 71.02 o 2 -1 1 1962.82 1980.09 10.22 o 3 -1 1 45.84 37.39 0.56 o 4 -1 1 2329.30 2477.49 12.19 o 5 -1 1 282.56 263.78 2.41 o 6 -1 1 149.79 159.85 2.16 o 7 -1 1 986.95 1013.59 7.08 o 8 -1 1 3.41 2.82 0.69 o 9 -1 1 147.38 151.99 2.53 o 10 -1 1 90.47 99.85 4.79 o -10 0 1 413.97 415.41 5.32 o -9 0 1 53.67 47.39 1.36 o -8 0 1 545.58 539.45 5.08 o -7 0 1 115.38 121.96 1.91 o -6 0 1 969.21 979.73 5.99 o -5 0 1 1671.87 1720.67 9.48 o -4 0 1 201.41 192.13 1.58 o -3 0 1 29.53 29.01 0.66 o -2 0 1 209.52 205.58 1.48 o -1 0 1 418.27 401.76 2.26 o 0 0 1 1343.00 1473.56 9.15 o 1 0 1 1195.37 1247.87 6.10 o 2 0 1 998.47 1080.20 5.45 o 3 0 1 53.78 64.11 0.69 o 4 0 1 139.60 113.35 1.07 o 5 0 1 511.19 508.91 4.21 o 6 0 1 427.35 403.76 3.77 o 7 0 1 9.71 9.43 0.65 o 8 0 1 0.70 0.38 0.32 o 9 0 1 19.03 20.48 1.45 o 10 0 1 33.92 33.36 3.04 o -11 1 1 23.54 28.98 2.85 o -10 1 1 9.85 11.51 0.96 o -9 1 1 37.54 30.78 1.10 o -8 1 1 116.13 100.62 2.88 o -7 1 1 238.30 236.93 2.46 o -6 1 1 44.51 33.99 1.04 o -5 1 1 117.72 95.66 1.09 o -4 1 1 295.47 313.50 3.06 o -3 1 1 1444.67 1466.58 7.80 o -2 1 1 25.35 25.77 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