#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:44:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181090 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217038.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_2217038_Fobs loop_ _publ_author_name 'Xu, Haiyun' _publ_section_title ; Poly[[[tetraaquacobalt(II)]-\m-bipyridine] terephthalate] ; _journal_coeditor_code FJ2081 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m103 _journal_volume 64 _journal_year 2008 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.439 _cell_angle_gamma 90.000 _cell_length_a 6.9516 _cell_length_b 11.3090 _cell_length_c 12.0470 _exptl_crystal_F_000 466.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file fj2081Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61116bm in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.00 _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, -y, -z' 'x, -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 1 0 0 2171.59 2125.05 19.40 o 2 0 0 26887.88 27612.81 206.92 o 3 0 0 1052.04 1135.77 15.21 o 4 0 0 4383.32 5084.50 59.53 o 5 0 0 572.76 523.87 23.05 o 6 0 0 636.23 635.31 25.75 o 7 0 0 266.49 247.48 27.86 o 0 1 0 884.50 985.23 14.94 o 1 1 0 1816.23 1962.99 51.17 o 2 1 0 3312.64 3675.72 48.52 o 3 1 0 861.52 859.83 13.78 o 4 1 0 8.21 13.37 2.44 o 5 1 0 307.53 302.93 11.22 o 6 1 0 25.28 28.49 5.84 o 7 1 0 76.51 72.41 13.25 o 0 2 0 3.78 6.96 1.42 o 1 2 0 527.55 567.65 7.52 o 2 2 0 55.28 55.96 3.37 o 3 2 0 374.95 380.28 8.19 o 4 2 0 192.63 189.75 6.70 o 5 2 0 218.25 233.63 10.06 o 6 2 0 92.83 80.85 8.64 o 7 2 0 31.34 24.02 6.45 o 0 3 0 1577.44 1591.57 63.88 o 1 3 0 187.30 223.64 5.65 o 2 3 0 58.81 65.06 2.82 o 3 3 0 199.73 186.05 7.18 o 4 3 0 6.96 11.34 2.53 o 5 3 0 1.29 0.00 3.70 o 6 3 0 1.81 4.00 4.65 o 7 3 0 3.87 6.95 5.15 o 0 4 0 6134.43 6165.47 198.23 o 1 4 0 1257.64 1341.52 16.60 o 2 4 0 5.01 12.64 1.94 o 3 4 0 1200.29 1248.03 23.39 o 4 4 0 341.80 336.42 12.81 o 5 4 0 362.39 349.56 15.41 o 6 4 0 170.05 162.18 11.86 o 7 4 0 105.83 107.27 11.03 o 0 5 0 28039.85 30216.80 185.93 o 1 5 0 1060.75 1136.39 17.70 o 2 5 0 3600.40 3971.69 100.80 o 3 5 0 876.96 871.93 18.04 o 4 5 0 1239.40 1351.54 27.47 o 5 5 0 634.46 624.58 17.13 o 6 5 0 361.61 353.59 17.31 o 7 5 0 214.30 191.91 14.30 o 0 6 0 668.13 569.90 15.83 o 1 6 0 634.83 610.91 14.99 o 2 6 0 97.24 111.37 5.22 o 3 6 0 276.41 239.02 13.95 o 4 6 0 1.20 0.00 4.24 o 5 6 0 347.79 386.80 20.23 o 6 6 0 19.51 29.62 6.34 o 7 6 0 88.79 91.47 11.20 o 0 7 0 0.55 1.05 2.80 o 1 7 0 198.36 179.31 7.14 o 2 7 0 35.75 36.16 4.65 o 3 7 0 51.64 48.27 7.61 o 4 7 0 106.66 108.04 11.26 o 5 7 0 198.96 194.30 15.48 o 6 7 0 56.72 54.38 10.12 o 0 8 0 1395.23 1293.54 31.72 o 1 8 0 66.38 64.45 4.85 o 2 8 0 49.29 49.83 5.65 o 3 8 0 136.30 134.91 12.22 o 4 8 0 0.78 0.00 4.91 o 5 8 0 4.19 1.22 5.54 o 6 8 0 35.95 29.37 8.64 o 0 9 0 1009.69 900.94 24.88 o 1 9 0 458.74 426.78 14.89 o 2 9 0 63.49 62.57 6.63 o 3 9 0 574.42 578.50 27.21 o 4 9 0 295.53 312.49 20.16 o 5 9 0 306.42 299.66 21.13 o 6 9 0 196.33 215.30 31.59 o 0 10 0 490.51 531.98 20.62 o 1 10 0 194.23 183.30 10.80 o 2 10 0 13.33 22.92 5.01 o 3 10 0 271.68 261.14 18.16 o 4 10 0 119.40 125.31 13.97 o 5 10 0 364.70 379.66 25.46 o 0 11 0 1233.52 1014.78 44.31 o 1 11 0 103.94 107.42 8.83 o 2 11 0 409.54 357.19 20.03 o 3 11 0 37.06 41.41 9.34 o 4 11 0 144.68 143.79 15.63 o 0 12 0 5.69 3.90 6.34 o 1 12 0 29.31 21.60 6.47 o 2 12 0 2.85 0.57 5.28 o 3 12 0 12.56 5.98 6.28 o 4 12 0 2.62 8.98 8.17 o 0 13 0 161.25 179.57 21.25 o 1 13 0 5.21 11.92 5.84 o 2 13 0 11.69 19.79 9.98 o -8 1 1 31.34 36.72 10.86 o -7 1 1 195.50 190.73 13.18 o -6 1 1 187.57 181.77 9.66 o -5 1 1 688.14 653.61 15.91 o -4 1 1 1435.28 1412.05 16.60 o -3 1 1 283.87 271.26 6.43 o -2 1 1 963.00 1007.18 14.07 o -1 1 1 888.77 940.47 30.00 o 0 1 1 548.69 542.94 23.17 o 1 1 1 788.15 792.59 12.66 o 2 1 1 1086.23 1062.04 17.10 o 3 1 1 1052.54 1117.64 17.37 o 4 1 1 385.86 381.04 11.33 o 5 1 1 241.92 243.90 10.30 o 6 1 1 142.36 147.10 11.21 o 7 1 1 58.24 75.61 12.23 o -7 2 1 98.28 102.11 10.06 o -6 2 1 160.66 154.19 10.75 o -5 2 1 265.47 260.15 10.41 o -4 2 1 1552.73 1624.14 19.06 o -3 2 1 17.75 12.67 2.30 o -2 2 1 2968.88 3131.23 62.85 o -1 2 1 2043.93 2369.14 44.44 o 0 2 1 686.94 664.21 17.33 o 1 2 1 828.59 823.76 12.30 o 2 2 1 632.17 642.79 22.63 o 3 2 1 778.42 841.08 12.48 o 4 2 1 455.43 466.53 10.58 o 5 2 1 434.31 478.36 17.61 o 6 2 1 357.44 350.13 16.81 o 7 2 1 448.65 436.02 25.98 o -7 3 1 2.38 2.93 4.33 o -6 3 1 116.04 116.75 10.01 o -5 3 1 270.57 277.19 10.83 o -4 3 1 1073.05 1072.87 15.88 o -3 3 1 930.76 882.33 25.94 o -2 3 1 1378.81 1560.63 14.94 o -1 3 1 8332.97 9177.51 53.36 o 0 3 1 1165.08 1085.93 13.09 o 1 3 1 2012.74 2145.20 76.83 o 2 3 1 530.90 508.36 17.91 o 3 3 1 3.80 10.02 2.28 o 4 3 1 339.87 309.70 11.61 o 5 3 1 44.03 44.86 6.66 o 6 3 1 431.16 432.20 19.16 o 7 3 1 3.61 8.31 5.75 o -7 4 1 22.25 23.78 6.41 o -6 4 1 65.10 70.11 8.24 o -5 4 1 152.09 145.27 8.33 o -4 4 1 619.62 617.38 13.78 o -3 4 1 52.62 56.98 3.16 o -2 4 1 21.68 15.44 2.20 o -1 4 1 378.88 373.90 9.07 o 0 4 1 1504.59 1525.97 18.05 o 1 4 1 628.31 701.96 13.30 o 2 4 1 444.79 426.88 20.23 o 3 4 1 61.26 52.02 5.23 o 4 4 1 44.68 43.32 4.71 o 5 4 1 93.75 91.03 8.44 o 6 4 1 71.22 73.77 8.58 o 7 4 1 68.78 60.48 8.87 o -7 5 1 18.29 22.36 6.71 o -6 5 1 0.05 0.61 3.79 o -5 5 1 53.73 54.35 6.96 o -4 5 1 3.07 1.01 3.68 o -3 5 1 490.00 514.95 10.63 o -2 5 1 261.72 281.26 11.64 o -1 5 1 1856.90 1955.95 64.51 o 0 5 1 115.10 125.56 5.03 o 1 5 1 185.79 181.50 5.58 o 2 5 1 7.11 7.90 2.08 o 3 5 1 109.03 105.25 9.12 o 4 5 1 45.74 45.57 5.98 o 5 5 1 1.15 1.87 3.64 o 6 5 1 14.99 19.42 5.56 o 7 5 1 6.45 3.44 6.14 o -7 6 1 82.94 97.66 10.86 o -6 6 1 133.29 148.88 11.72 o -5 6 1 162.41 157.79 13.41 o -4 6 1 972.14 972.61 64.09 o -3 6 1 14.99 14.74 2.86 o -2 6 1 1.50 3.48 2.09 o -1 6 1 379.75 338.26 9.45 o 0 6 1 765.78 710.51 12.99 o 1 6 1 105.97 111.47 5.09 o 2 6 1 801.28 771.41 32.55 o 3 6 1 534.15 513.30 20.73 o 4 6 1 297.96 282.92 23.78 o 5 6 1 149.14 137.97 10.38 o 6 6 1 121.92 116.31 11.27 o -7 7 1 114.85 125.97 15.75 o -6 7 1 205.19 207.69 17.67 o -5 7 1 248.98 256.64 17.96 o -4 7 1 1097.77 1111.46 33.29 o -3 7 1 58.60 52.27 7.49 o -2 7 1 4.01 5.99 2.52 o -1 7 1 936.95 890.58 16.50 o 0 7 1 1129.39 1061.12 16.92 o 1 7 1 607.42 576.20 11.86 o 2 7 1 888.48 863.68 48.93 o 3 7 1 589.38 579.99 23.22 o 4 7 1 370.20 380.44 29.28 o 5 7 1 387.86 396.62 23.56 o 6 7 1 247.41 248.15 39.36 o -6 8 1 79.19 75.25 18.14 o -5 8 1 88.79 99.25 12.25 o -4 8 1 392.75 377.44 20.62 o -3 8 1 507.68 509.99 21.93 o -2 8 1 8.79 7.45 3.60 o -1 8 1 2291.14 2177.84 80.62 o 0 8 1 734.43 686.27 14.56 o 1 8 1 793.95 761.98 36.71 o 2 8 1 354.78 353.88 15.88 o 3 8 1 93.38 84.71 9.98 o 4 8 1 120.08 128.65 13.36 o 5 8 1 188.16 168.80 15.93 o 6 8 1 218.59 235.41 42.81 o -6 9 1 0.14 0.00 9.39 o -5 9 1 3.76 6.33 6.04 o -4 9 1 26.59 29.53 7.45 o -3 9 1 9.34 9.63 5.14 o -2 9 1 45.96 50.92 7.44 o -1 9 1 12.12 10.44 3.04 o 0 9 1 283.45 262.68 10.32 o 1 9 1 117.47 100.66 7.75 o 2 9 1 13.50 12.59 4.12 o 3 9 1 11.21 9.94 5.27 o 4 9 1 20.78 18.33 6.80 o 5 9 1 41.31 42.21 9.99 o -5 10 1 61.50 72.48 11.93 o -4 10 1 40.86 43.67 9.01 o -3 10 1 11.09 4.63 4.52 o -2 10 1 0.10 0.00 3.41 o -1 10 1 41.66 48.74 6.11 o 0 10 1 6.11 3.79 3.05 o 1 10 1 40.00 32.70 5.38 o 2 10 1 40.01 36.47 7.69 o 3 10 1 1.04 2.18 4.41 o 4 10 1 47.08 39.70 8.96 o 5 10 1 13.16 11.70 8.54 o -5 11 1 116.33 127.62 16.65 o -4 11 1 325.47 331.65 22.37 o -3 11 1 341.50 317.41 29.63 o -2 11 1 173.00 153.25 11.19 o -1 11 1 1058.34 871.44 39.19 o 0 11 1 509.73 436.88 19.92 o 1 11 1 436.56 378.29 16.08 o 2 11 1 271.19 243.60 18.57 o 3 11 1 165.89 164.70 15.77 o 4 11 1 91.21 101.92 13.85 o -4 12 1 324.32 342.78 24.11 o -3 12 1 88.23 95.75 19.61 o -2 12 1 113.08 93.50 11.22 o -1 12 1 309.56 278.90 17.67 o 0 12 1 468.53 412.52 20.85 o 1 12 1 268.16 255.05 14.04 o 2 12 1 273.01 257.04 18.27 o 3 12 1 107.99 123.38 14.85 o -3 13 1 33.39 42.55 11.30 o -2 13 1 4.62 9.85 8.33 o -1 13 1 109.03 111.12 19.17 o 0 13 1 120.34 116.03 12.32 o 1 13 1 127.12 128.57 13.21 o 2 13 1 65.87 57.48 9.94 o -8 0 2 631.39 616.14 43.39 o -7 0 2 22.29 27.83 7.32 o -6 0 2 1825.64 1806.65 76.55 o -5 0 2 1071.35 1086.46 37.92 o -4 0 2 20308.37 22708.93 363.04 o -3 0 2 272.13 242.59 9.87 o -2 0 2 47523.57 43735.35 199.03 o -1 0 2 2335.64 2273.12 22.11 o 0 0 2 29262.58 24858.30 506.97 o 1 0 2 3094.17 3430.05 44.16 o 2 0 2 2971.91 3223.27 56.20 o 3 0 2 1534.22 1574.08 52.67 o 4 0 2 58.65 45.87 6.37 o 5 0 2 508.45 488.18 20.67 o 6 0 2 521.48 516.81 37.01 o 7 0 2 181.45 205.94 26.80 o -8 1 2 14.66 7.64 7.70 o -7 1 2 40.75 54.95 7.40 o -6 1 2 267.83 248.04 11.05 o -5 1 2 1099.71 1159.71 26.58 o -4 1 2 24.17 20.07 3.30 o -3 1 2 466.32 472.36 16.96 o -2 1 2 188.88 206.21 5.02 o -1 1 2 1498.39 1460.00 32.61 o 0 1 2 239.82 243.72 6.37 o 1 1 2 2168.36 2240.73 26.64 o 2 1 2 1327.61 1331.28 11.87 o 3 1 2 589.05 585.34 8.73 o 4 1 2 44.39 42.49 4.32 o 5 1 2 148.16 145.41 10.19 o 6 1 2 550.42 528.38 26.20 o 7 1 2 52.90 59.79 15.05 o -8 2 2 42.43 32.99 7.26 o -7 2 2 58.80 56.89 7.74 o -6 2 2 41.16 34.15 4.94 o -5 2 2 292.67 303.65 10.93 o -4 2 2 28.77 30.12 3.16 o -3 2 2 133.27 133.90 4.60 o -2 2 2 524.40 564.62 12.50 o -1 2 2 87.53 86.89 4.34 o 0 2 2 0.32 0.56 1.46 o 1 2 2 1062.61 1057.82 15.26 o 2 2 2 366.67 384.38 9.86 o 3 2 2 181.27 192.48 6.14 o 4 2 2 19.87 20.13 3.54 o 5 2 2 30.37 25.93 5.30 o 6 2 2 3.24 2.04 4.61 o 7 2 2 2.02 1.84 7.81 o -8 3 2 3.11 1.73 5.66 o -7 3 2 0.33 0.00 4.16 o -6 3 2 5.96 6.25 4.27 o -5 3 2 195.92 192.78 7.76 o -4 3 2 70.31 79.61 5.27 o -3 3 2 35.84 30.56 2.63 o -2 3 2 72.14 68.99 3.94 o -1 3 2 449.96 447.84 9.54 o 0 3 2 26.16 27.49 2.59 o 1 3 2 5.77 4.32 2.65 o 2 3 2 79.76 69.64 5.28 o 3 3 2 7.55 7.29 2.12 o 4 3 2 14.24 12.07 3.30 o 5 3 2 0.27 3.77 3.70 o 6 3 2 52.74 55.88 7.88 o 7 3 2 3.37 5.98 7.49 o -7 4 2 73.99 74.25 8.82 o -6 4 2 6.97 5.57 4.21 o -5 4 2 1142.92 1151.34 18.57 o -4 4 2 679.32 738.71 20.09 o -3 4 2 268.98 259.26 9.57 o -2 4 2 489.73 461.44 15.52 o -1 4 2 1489.46 1525.08 26.38 o 0 4 2 1064.11 1071.43 23.48 o 1 4 2 1319.30 1371.66 26.25 o 2 4 2 1705.64 1663.78 30.83 o 3 4 2 738.60 705.74 17.99 o 4 4 2 44.13 49.96 5.32 o 5 4 2 99.81 98.59 9.16 o 6 4 2 340.93 355.99 18.00 o 7 4 2 23.83 22.70 7.65 o -7 5 2 68.81 74.99 8.91 o -6 5 2 428.18 421.63 18.40 o -5 5 2 927.54 1019.30 24.88 o -4 5 2 4902.09 5528.41 88.16 o -3 5 2 174.29 176.48 6.56 o -2 5 2 7061.47 7809.76 135.75 o -1 5 2 1100.74 1145.35 18.54 o 0 5 2 5059.56 5295.21 44.23 o 1 5 2 2326.91 2413.55 48.69 o 2 5 2 1763.01 1760.46 33.97 o 3 5 2 1523.12 1423.31 37.16 o 4 5 2 15.98 15.52 3.82 o 5 5 2 406.59 382.92 17.64 o 6 5 2 458.21 443.52 20.83 o -7 6 2 42.83 46.56 11.83 o -6 6 2 61.12 45.87 8.57 o -5 6 2 468.86 434.40 21.46 o -4 6 2 104.76 108.66 10.72 o -3 6 2 186.72 195.87 7.63 o -2 6 2 16.20 10.67 2.60 o -1 6 2 390.05 389.01 11.54 o 0 6 2 327.38 321.74 9.94 o 1 6 2 1493.28 1426.28 119.54 o 2 6 2 378.27 369.23 16.57 o 3 6 2 632.79 534.54 36.81 o 4 6 2 6.80 4.56 5.05 o 5 6 2 245.77 231.87 14.17 o 6 6 2 206.59 216.85 15.41 o -7 7 2 43.80 45.75 10.90 o -6 7 2 88.96 71.41 16.72 o -5 7 2 77.41 90.22 11.32 o -4 7 2 50.69 53.47 8.41 o -3 7 2 64.56 61.57 5.05 o -2 7 2 136.74 153.22 7.14 o -1 7 2 2.43 3.32 2.18 o 0 7 2 1.39 2.50 2.02 o 1 7 2 440.74 432.65 14.11 o 2 7 2 50.17 47.38 5.58 o 3 7 2 88.96 100.97 10.96 o 4 7 2 0.74 12.53 6.20 o 5 7 2 45.92 46.96 8.58 o 6 7 2 38.94 32.82 9.24 o -6 8 2 2.33 4.73 8.63 o -5 8 2 92.05 95.52 12.02 o -4 8 2 160.70 175.07 14.12 o -3 8 2 14.02 17.12 5.76 o -2 8 2 389.36 400.37 15.80 o -1 8 2 247.77 233.95 9.75 o 0 8 2 15.80 20.38 3.22 o 1 8 2 30.40 31.69 4.76 o 2 8 2 76.73 78.51 7.08 o 3 8 2 89.88 81.06 10.48 o 4 8 2 295.55 305.88 19.98 o 5 8 2 19.72 27.82 7.77 o -6 9 2 45.18 52.11 10.91 o -5 9 2 532.93 597.28 29.32 o -4 9 2 274.40 273.75 18.68 o -3 9 2 141.85 136.00 12.61 o -2 9 2 187.77 192.13 10.97 o -1 9 2 442.53 416.65 20.93 o 0 9 2 440.39 398.93 18.81 o 1 9 2 642.67 621.29 18.86 o 2 9 2 799.63 795.62 65.58 o 3 9 2 531.80 538.57 52.25 o 4 9 2 153.73 144.45 16.37 o 5 9 2 100.79 112.08 14.13 o -5 10 2 310.99 335.69 23.50 o -4 10 2 142.71 136.15 13.76 o -3 10 2 49.21 63.47 9.18 o -2 10 2 37.65 54.83 6.73 o -1 10 2 129.04 119.13 8.56 o 0 10 2 287.98 281.62 13.14 o 1 10 2 794.65 738.59 21.72 o 2 10 2 563.52 542.73 52.66 o 3 10 2 599.65 620.90 28.61 o 4 10 2 119.80 135.50 15.32 o -5 11 2 73.66 75.88 13.44 o -4 11 2 564.29 551.63 29.06 o -3 11 2 40.39 45.19 8.52 o -2 11 2 370.84 330.61 24.59 o -1 11 2 26.84 33.01 6.90 o 0 11 2 425.57 375.93 22.46 o 1 11 2 362.56 360.63 15.87 o 2 11 2 124.05 105.04 12.05 o 3 11 2 146.20 142.30 14.92 o 4 11 2 0.73 0.00 6.83 o -4 12 2 0.14 3.95 6.91 o -3 12 2 23.74 24.45 7.10 o -2 12 2 24.23 30.21 7.27 o -1 12 2 0.54 2.54 4.64 o 0 12 2 1.75 2.62 5.03 o 1 12 2 15.10 16.52 4.85 o 2 12 2 2.67 3.82 5.80 o 3 12 2 17.54 24.79 8.26 o -3 13 2 0.75 0.69 8.20 o -2 13 2 72.20 59.85 12.72 o -1 13 2 37.47 44.47 8.29 o 0 13 2 7.49 5.14 5.53 o 1 13 2 34.94 29.88 6.54 o 2 13 2 5.18 11.86 6.86 o -8 1 3 80.63 79.77 9.66 o -7 1 3 55.13 54.76 6.47 o -6 1 3 100.21 98.52 7.16 o -5 1 3 225.26 210.17 8.97 o -4 1 3 24.91 21.52 3.14 o -3 1 3 20.31 17.35 2.05 o -2 1 3 3.34 2.64 1.62 o -1 1 3 152.00 133.31 4.78 o 0 1 3 49.89 46.55 2.14 o 1 1 3 2081.69 2171.26 21.74 o 2 1 3 2324.18 2396.14 28.89 o 3 1 3 220.43 204.38 7.26 o 4 1 3 0.69 1.70 3.06 o 5 1 3 65.74 63.06 7.35 o 6 1 3 0.55 4.59 6.33 o -8 2 3 105.38 104.30 10.68 o -7 2 3 2.13 4.56 4.32 o -6 2 3 99.15 95.01 7.21 o -5 2 3 606.27 612.62 14.44 o -4 2 3 87.73 76.92 5.04 o -3 2 3 1790.40 1899.86 38.03 o -2 2 3 44.25 38.33 3.30 o -1 2 3 2689.04 2728.43 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