#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018288.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_2018288_Fobs loop_ _publ_author_name 'Atria, Ana Mar\'ia' 'Corsini, Gino' 'Garland, Maria Teresa' 'Baggio, Ricardo' _publ_section_title ; Poly[4,4'-(propane-1,3-diyl)dipyridinium bis{tetraaquabis(\m~2~-5-carboxybenzene-1,2,4-tricarboxylato)bis[\m~2~-1,3-bis(4-pyridyl)propane]dicobalt(II)} pentahydrate] ; _journal_coeditor_code GG3260 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m367 _journal_page_last m370 _journal_volume 67 _journal_year 2011 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.421 _cell_angle_gamma 90.000 _cell_length_a 18.0681 _cell_length_b 9.3457 _cell_length_c 18.2094 _exptl_crystal_F_000 1436.00 _reflns_d_resolution_high 0.7599 _[local]_cod_data_source_file gg3260Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PM10 in P2/n - JFG refinement' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.63 _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, -z' 'x-1/2, -y, 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 2 0 0 40890.63 45517.94 503.23 o 4 0 0 9698.25 10076.72 100.79 o 6 0 0 9636.92 9739.65 106.76 o 8 0 0 6930.33 7105.31 115.63 o 10 0 0 5105.89 4947.67 56.19 o 12 0 0 7344.95 7529.08 112.65 o 14 0 0 5424.17 5713.17 112.36 o 16 0 0 2313.03 2425.02 91.63 o 18 0 0 215.23 135.32 41.21 o 20 0 0 1568.03 1944.35 126.29 o 22 0 0 1137.18 980.84 62.97 o 0 1 0 4109.56 4579.45 55.12 o 1 1 0 780.30 673.61 8.18 o 2 1 0 7833.46 8281.94 62.93 o 3 1 0 6308.85 6914.50 54.75 o 4 1 0 709.65 654.45 18.78 o 5 1 0 730.39 804.20 12.61 o 6 1 0 7314.11 7675.61 59.13 o 7 1 0 3353.23 3873.94 35.68 o 8 1 0 5441.80 5076.48 44.70 o 9 1 0 546.55 482.99 16.12 o 10 1 0 11852.59 12543.27 98.44 o 11 1 0 132.09 141.02 11.01 o 12 1 0 6211.58 6016.68 68.36 o 13 1 0 438.76 449.54 19.30 o 14 1 0 2653.12 2681.51 44.82 o 15 1 0 0.91 1.78 7.12 o 16 1 0 122.20 123.00 13.04 o 17 1 0 13.45 33.12 11.74 o 18 1 0 139.76 137.74 17.08 o 19 1 0 257.18 310.57 24.74 o 20 1 0 985.88 1065.24 42.18 o 21 1 0 6.98 62.13 16.73 o 22 1 0 1379.07 1572.84 51.68 o 23 1 0 5.07 37.00 32.31 o 0 2 0 4180.64 4995.77 158.68 o 1 2 0 1.84 8.23 3.22 o 2 2 0 38606.73 42249.19 272.92 o 3 2 0 3433.64 3602.27 31.88 o 4 2 0 188.93 249.61 7.71 o 5 2 0 22.81 21.89 3.96 o 6 2 0 9129.32 9350.99 85.16 o 7 2 0 2011.91 1920.80 23.55 o 8 2 0 2411.65 2294.45 27.23 o 9 2 0 4606.97 5398.42 49.78 o 10 2 0 2549.38 2284.43 28.43 o 11 2 0 1872.56 2120.46 43.63 o 12 2 0 2498.75 2396.12 74.48 o 13 2 0 142.46 150.25 13.47 o 14 2 0 5534.14 5623.47 70.41 o 15 2 0 115.83 109.93 14.44 o 16 2 0 783.81 762.38 27.84 o 17 2 0 1476.91 1549.43 37.87 o 18 2 0 1437.88 1554.45 39.11 o 19 2 0 53.80 62.81 15.10 o 20 2 0 168.79 154.21 19.79 o 21 2 0 36.39 40.34 15.28 o 22 2 0 665.99 783.37 41.17 o 23 2 0 66.64 71.81 36.53 o 0 3 0 1244.33 1351.63 24.29 o 1 3 0 648.69 566.68 14.00 o 2 3 0 4090.70 4559.31 43.39 o 3 3 0 2068.56 2099.93 23.85 o 4 3 0 5999.46 5827.93 49.71 o 5 3 0 523.58 574.82 14.21 o 6 3 0 6533.38 6570.23 56.71 o 7 3 0 857.64 909.80 17.01 o 8 3 0 9825.43 10452.97 84.13 o 9 3 0 877.36 959.98 18.53 o 10 3 0 522.64 412.26 13.28 o 11 3 0 608.93 680.60 20.10 o 12 3 0 302.10 260.48 17.79 o 13 3 0 2191.71 2367.17 46.57 o 14 3 0 2201.82 2219.05 42.06 o 15 3 0 45.71 34.18 10.10 o 16 3 0 3991.70 4172.90 63.22 o 17 3 0 504.29 515.13 25.24 o 18 3 0 4260.07 4587.18 115.40 o 19 3 0 123.09 108.14 15.33 o 20 3 0 945.80 977.46 36.77 o 21 3 0 150.72 123.40 19.28 o 22 3 0 214.15 263.19 56.35 o 0 4 0 275.63 383.16 15.47 o 1 4 0 28.94 47.64 5.93 o 2 4 0 437.58 429.85 11.61 o 3 4 0 121.24 134.80 7.98 o 4 4 0 16432.55 17578.82 127.32 o 5 4 0 235.69 235.47 12.96 o 6 4 0 21258.98 22863.99 162.68 o 7 4 0 303.13 285.12 11.74 o 8 4 0 4507.43 4450.34 49.54 o 9 4 0 1078.94 1122.43 21.61 o 10 4 0 1166.76 1060.38 24.57 o 11 4 0 827.80 741.02 22.88 o 12 4 0 2775.17 2661.44 47.08 o 13 4 0 261.57 200.95 17.61 o 14 4 0 785.91 791.60 30.82 o 15 4 0 399.10 382.12 24.20 o 16 4 0 4267.07 4297.47 78.52 o 17 4 0 186.66 167.25 17.57 o 18 4 0 106.92 127.09 18.68 o 19 4 0 192.55 134.48 19.43 o 20 4 0 1138.18 1187.95 45.99 o 21 4 0 13.44 1.22 16.96 o 0 5 0 5234.82 4668.17 122.69 o 1 5 0 746.04 667.19 24.11 o 2 5 0 2877.23 2871.67 33.79 o 3 5 0 6.14 5.48 5.38 o 4 5 0 8921.05 9233.91 77.83 o 5 5 0 439.36 364.29 13.07 o 6 5 0 10250.44 10654.10 88.73 o 7 5 0 1130.45 1140.07 22.16 o 8 5 0 4425.51 4297.92 48.14 o 9 5 0 0.01 6.33 6.34 o 10 5 0 2036.82 1960.38 36.35 o 11 5 0 14.61 23.17 8.64 o 12 5 0 204.59 213.75 15.42 o 13 5 0 178.45 168.43 19.63 o 14 5 0 103.61 80.43 16.48 o 15 5 0 1123.76 1260.07 45.37 o 16 5 0 774.46 823.33 50.49 o 17 5 0 522.47 483.91 27.26 o 18 5 0 1709.90 1689.29 49.51 o 19 5 0 15.10 38.97 15.05 o 20 5 0 1086.08 1361.68 48.99 o 21 5 0 26.82 56.98 43.86 o 0 6 0 595.98 467.64 30.70 o 1 6 0 265.41 196.58 10.83 o 2 6 0 8554.67 8723.21 76.62 o 3 6 0 18.84 1.69 6.27 o 4 6 0 10884.10 11152.18 93.34 o 5 6 0 22.39 21.90 7.11 o 6 6 0 3031.26 2699.41 36.83 o 7 6 0 1728.92 1594.99 38.88 o 8 6 0 3106.66 3158.45 52.61 o 9 6 0 114.25 120.31 12.57 o 10 6 0 2352.46 2376.98 47.56 o 11 6 0 266.68 284.28 20.31 o 12 6 0 740.31 768.01 29.54 o 13 6 0 451.40 447.18 30.50 o 14 6 0 1742.24 1669.96 52.13 o 15 6 0 89.24 67.28 27.56 o 16 6 0 14.89 19.47 15.95 o 17 6 0 0.02 -5.32 15.48 o 18 6 0 781.27 747.52 34.02 o 19 6 0 10.75 15.83 14.79 o 0 7 0 3016.37 3039.30 56.20 o 1 7 0 2.70 12.52 7.14 o 2 7 0 4273.19 4140.64 54.02 o 3 7 0 64.11 48.83 9.65 o 4 7 0 1383.32 1378.44 34.15 o 5 7 0 261.46 267.87 23.60 o 6 7 0 5122.60 5255.67 65.74 o 7 7 0 6.59 5.84 8.48 o 8 7 0 4474.94 4487.73 61.05 o 9 7 0 9.47 16.65 9.00 o 10 7 0 376.77 424.70 25.96 o 11 7 0 160.52 123.35 22.33 o 12 7 0 2398.65 2342.65 63.76 o 13 7 0 83.49 56.82 16.55 o 14 7 0 1973.97 2194.56 193.02 o 15 7 0 220.89 214.10 53.47 o 16 7 0 962.69 1063.87 108.02 o 17 7 0 17.57 42.56 22.36 o 18 7 0 1272.13 1566.73 75.33 o 0 8 0 7005.06 6960.62 127.80 o 1 8 0 502.87 544.24 28.82 o 2 8 0 1514.31 1508.39 37.56 o 3 8 0 62.91 33.68 11.29 o 4 8 0 548.40 503.31 21.37 o 5 8 0 9.19 11.60 8.74 o 6 8 0 14.45 20.69 10.11 o 7 8 0 26.72 22.21 10.60 o 8 8 0 193.04 124.54 15.76 o 9 8 0 104.09 78.30 14.13 o 10 8 0 1352.32 1403.88 64.23 o 11 8 0 1.41 -15.25 15.25 o 12 8 0 1771.73 1798.86 55.51 o 13 8 0 38.02 63.34 18.68 o 14 8 0 824.01 887.63 70.01 o 15 8 0 93.98 126.93 29.12 o 16 8 0 322.39 358.67 43.81 o 17 8 0 3.65 1.58 27.22 o 0 9 0 1605.87 1598.96 88.35 o 1 9 0 16.24 29.43 31.92 o 2 9 0 385.03 340.47 34.77 o 3 9 0 319.11 312.50 32.71 o 4 9 0 488.53 426.83 37.86 o 5 9 0 72.77 69.86 22.72 o 6 9 0 137.59 133.44 19.36 o 7 9 0 1125.26 1160.97 51.67 o 8 9 0 256.39 228.99 24.43 o 9 9 0 161.16 161.76 26.98 o 10 9 0 1256.15 1152.01 44.81 o 11 9 0 131.14 131.10 32.97 o 12 9 0 850.27 1058.13 85.23 o 13 9 0 3.04 -1.85 18.96 o 14 9 0 521.73 515.31 49.33 o 15 9 0 25.56 11.79 33.17 o 0 10 0 1471.42 1169.83 81.02 o 1 10 0 124.27 139.95 27.28 o 2 10 0 2398.22 2439.83 82.23 o 3 10 0 61.91 54.78 21.90 o 4 10 0 733.88 705.14 49.53 o 5 10 0 0.21 -9.07 17.12 o 6 10 0 753.59 770.37 51.82 o 7 10 0 7.04 -10.93 21.70 o 8 10 0 1413.99 1480.02 82.03 o 9 10 0 19.66 69.78 28.72 o 10 10 0 617.95 579.45 67.90 o 11 10 0 0.01 -14.52 18.73 o 12 10 0 912.62 1172.80 92.10 o 0 11 0 868.17 938.80 84.92 o 1 11 0 85.32 53.61 23.59 o 2 11 0 1886.23 2074.38 80.16 o 3 11 0 0.20 20.92 20.30 o 4 11 0 391.01 383.47 41.78 o 5 11 0 13.68 6.21 20.84 o 6 11 0 826.31 819.44 56.34 o 7 11 0 22.92 32.15 36.22 o 8 11 0 522.33 494.53 70.09 o -21 0 1 1001.65 779.28 116.14 o -19 0 1 379.61 498.23 42.72 o -17 0 1 674.38 730.15 44.02 o -15 0 1 157.15 161.68 39.57 o -13 0 1 923.31 933.85 47.85 o -11 0 1 1045.09 1128.98 55.96 o -9 0 1 24.96 5.19 8.80 o -7 0 1 1521.26 1658.42 37.86 o -5 0 1 149.64 157.43 9.32 o -3 0 1 4742.31 5043.84 94.13 o 1 0 1 154.26 76.51 3.18 o 3 0 1 10338.10 11463.93 111.19 o 5 0 1 2.21 -4.48 4.48 o 7 0 1 16.76 35.09 5.31 o 9 0 1 9006.01 10194.94 97.82 o 11 0 1 2261.73 2365.45 47.34 o 13 0 1 66.08 112.59 14.75 o 15 0 1 38.06 26.53 14.78 o 17 0 1 296.06 233.31 29.36 o 19 0 1 55.33 14.70 39.65 o 21 0 1 4.00 59.90 24.53 o -23 1 1 28.22 100.22 37.62 o -22 1 1 5.39 19.72 16.05 o -21 1 1 4.74 -2.81 16.74 o -20 1 1 243.64 169.13 20.76 o -19 1 1 71.19 84.84 16.04 o -18 1 1 0.38 0.28 10.86 o -17 1 1 219.10 200.00 18.89 o -16 1 1 201.94 236.61 19.58 o -15 1 1 121.12 103.73 14.78 o -14 1 1 9.08 26.05 8.84 o -13 1 1 28.94 29.81 8.48 o -12 1 1 568.75 604.43 24.12 o -11 1 1 262.43 201.90 12.98 o -10 1 1 77.33 84.05 6.90 o -9 1 1 14.34 17.51 5.35 o -8 1 1 688.05 717.52 14.12 o -7 1 1 0.09 1.51 3.32 o -6 1 1 41.78 53.00 6.63 o -5 1 1 1139.55 1077.68 16.31 o -4 1 1 4934.27 5415.15 41.99 o -3 1 1 997.01 911.09 11.11 o -2 1 1 304.02 292.78 5.59 o -1 1 1 62.25 31.25 3.23 o 0 1 1 3116.26 3506.48 38.75 o 1 1 1 0.30 0.02 1.81 o 2 1 1 15163.18 17352.85 115.08 o 3 1 1 4875.17 5373.37 40.98 o 4 1 1 6046.76 6881.15 52.10 o 5 1 1 173.02 212.67 6.80 o 6 1 1 1094.44 1073.77 15.39 o 7 1 1 2241.70 2495.93 26.96 o 8 1 1 12110.93 13464.56 99.76 o 9 1 1 473.91 514.88 12.69 o 10 1 1 287.35 331.00 10.23 o 11 1 1 175.23 210.08 12.25 o 12 1 1 77.29 67.28 9.34 o 13 1 1 8.86 19.97 7.26 o 14 1 1 58.36 48.25 9.55 o 15 1 1 117.44 104.81 11.96 o 16 1 1 344.45 268.51 25.88 o 17 1 1 66.91 64.08 11.41 o 18 1 1 1.14 11.13 11.58 o 19 1 1 2.51 4.79 11.69 o 20 1 1 428.65 586.68 33.70 o 21 1 1 59.28 57.25 17.62 o 22 1 1 0.07 12.43 16.16 o 23 1 1 4.87 26.23 33.41 o -23 2 1 28.21 74.15 36.84 o -22 2 1 36.07 15.07 14.70 o -21 2 1 7.04 -5.29 12.80 o -20 2 1 73.32 70.43 16.33 o -19 2 1 70.16 39.72 14.37 o -18 2 1 7.43 9.43 11.62 o -17 2 1 160.02 140.41 14.65 o -16 2 1 16.12 6.03 9.28 o -15 2 1 6.66 -3.84 7.91 o -14 2 1 23.67 16.50 8.82 o -13 2 1 474.41 483.64 20.10 o -12 2 1 86.74 73.63 10.00 o -11 2 1 360.63 362.68 13.59 o -10 2 1 1545.24 1503.62 26.39 o -9 2 1 447.37 438.71 12.24 o -8 2 1 0.29 16.77 4.09 o -7 2 1 185.38 184.61 8.84 o -6 2 1 238.64 278.89 8.52 o -5 2 1 2219.78 2463.97 37.45 o -4 2 1 53.52 41.85 4.37 o -3 2 1 1974.87 1908.09 20.76 o -2 2 1 18728.26 21490.84 143.48 o -1 2 1 1341.30 1676.02 17.60 o 0 2 1 405.44 488.36 13.75 o 1 2 1 2569.28 3009.36 24.49 o 2 2 1 14973.45 17440.87 118.09 o 3 2 1 940.03 968.35 13.50 o 4 2 1 4260.45 4449.44 38.28 o 5 2 1 3154.59 3449.12 32.77 o 6 2 1 937.10 858.01 14.69 o 7 2 1 2050.89 2239.96 26.48 o 8 2 1 168.03 160.87 8.30 o 9 2 1 96.87 87.83 10.15 o 10 2 1 400.18 479.27 13.26 o 11 2 1 518.85 496.33 17.00 o 12 2 1 504.46 444.65 20.96 o 13 2 1 139.02 102.58 10.85 o 14 2 1 31.89 27.47 9.24 o 15 2 1 18.88 5.61 8.17 o 16 2 1 703.69 685.68 26.54 o 17 2 1 2.63 19.37 9.67 o 18 2 1 261.44 251.63 19.41 o 19 2 1 0.02 14.66 10.55 o 20 2 1 79.90 81.34 15.08 o 21 2 1 0.37 20.82 15.34 o 22 2 1 35.20 28.74 19.98 o -22 3 1 176.15 169.48 33.03 o -21 3 1 24.90 21.36 14.25 o -20 3 1 46.07 40.52 13.58 o -19 3 1 164.18 144.53 16.83 o -18 3 1 41.74 39.49 12.80 o -17 3 1 28.04 17.18 9.87 o -16 3 1 1608.24 1476.50 36.18 o -15 3 1 160.56 161.77 15.10 o -14 3 1 470.62 428.48 31.19 o -13 3 1 1058.49 1056.22 32.86 o -12 3 1 104.35 109.88 12.81 o -11 3 1 196.36 170.15 12.66 o -10 3 1 220.52 189.54 12.09 o -9 3 1 53.57 34.58 5.83 o -8 3 1 505.41 552.54 13.99 o -7 3 1 366.93 390.18 12.01 o -6 3 1 1568.89 1603.49 26.80 o -5 3 1 4.98 -4.11 4.11 o -4 3 1 3305.18 3701.62 35.90 o -3 3 1 3294.25 3575.11 37.37 o -2 3 1 382.78 351.91 10.51 o -1 3 1 63.78 43.13 4.87 o 0 3 1 149.09 151.21 6.33 o 1 3 1 2178.88 2215.70 23.45 o 2 3 1 3750.72 3699.67 36.93 o 3 3 1 2763.67 2740.01 28.00 o 4 3 1 1669.97 1697.24 21.42 o 5 3 1 419.97 419.69 11.59 o 6 3 1 59.99 51.74 6.03 o 7 3 1 490.39 476.77 12.96 o 8 3 1 1378.44 1409.19 22.27 o 9 3 1 211.51 230.28 10.76 o 10 3 1 820.26 790.27 19.64 o 11 3 1 976.86 987.32 26.05 o 12 3 1 146.50 136.04 14.67 o 13 3 1 139.25 122.27 14.21 o 14 3 1 864.31 934.91 30.68 o 15 3 1 95.82 69.13 11.07 o 16 3 1 512.44 507.51 27.38 o 17 3 1 1697.50 1736.89 43.20 o 18 3 1 188.02 170.43 17.14 o 19 3 1 378.09 378.29 24.72 o 20 3 1 94.84 67.19 16.45 o 21 3 1 3.59 5.81 14.17 o 22 3 1 1.69 -30.44 35.59 o -21 4 1 0.14 1.02 20.39 o -20 4 1 19.77 1.84 13.67 o -19 4 1 160.66 146.18 20.57 o -18 4 1 102.02 96.19 15.19 o -17 4 1 15.64 15.42 10.46 o -16 4 1 66.75 67.49 12.54 o -15 4 1 269.96 264.97 18.57 o -14 4 1 106.92 90.53 13.71 o -13 4 1 177.98 165.59 16.18 o -12 4 1 9.00 12.78 8.09 o -11 4 1 1157.27 1113.05 26.20 o -10 4 1 174.09 158.84 12.28 o -9 4 1 278.45 270.36 12.22 o -8 4 1 1.43 -2.24 5.17 o -7 4 1 194.87 209.27 10.61 o -6 4 1 284.74 253.05 12.67 o -5 4 1 655.44 686.73 18.55 o -4 4 1 95.28 72.72 7.09 o -3 4 1 55.08 31.27 5.79 o -2 4 1 784.00 848.35 15.79 o -1 4 1 1459.00 1816.00 25.24 o 0 4 1 5546.84 6740.42 56.42 o 1 4 1 1816.66 1931.99 24.00 o 2 4 1 4453.02 4763.59 47.44 o 3 4 1 635.93 737.88 14.92 o 4 4 1 4956.85 5561.37 50.63 o 5 4 1 570.87 572.40 13.87 o 6 4 1 4.24 9.89 5.16 o 7 4 1 46.47 72.83 7.45 o 8 4 1 277.27 295.02 14.61 o 9 4 1 1677.18 1678.48 26.96 o 10 4 1 2.22 3.37 6.10 o 11 4 1 1698.41 1763.28 33.10 o 12 4 1 126.98 117.95 11.87 o 13 4 1 437.86 399.48 25.84 o 14 4 1 75.82 58.42 11.99 o 15 4 1 282.83 291.63 21.37 o 16 4 1 34.56 32.05 14.39 o 17 4 1 20.96 20.22 12.68 o 18 4 1 60.56 28.43 13.61 o 19 4 1 0.11 14.84 13.92 o 20 4 1 159.32 215.08 22.85 o 21 4 1 28.61 30.44 33.72 o -21 5 1 90.87 105.37 48.39 o -20 5 1 1.29 -12.60 14.50 o -19 5 1 9.45 -1.08 13.51 o -18 5 1 165.09 189.89 22.24 o -17 5 1 15.03 -2.23 11.58 o -16 5 1 861.07 923.77 47.61 o -15 5 1 611.18 619.16 49.58 o -14 5 1 392.55 367.26 31.09 o -13 5 1 58.24 34.82 11.24 o 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