#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:57:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181128 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/07/2220714.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_2220714_Fobs loop_ _publ_author_name 'Qi, Xu-Liang' _publ_section_title ; catena-Poly[[diaqua(4,4'-trimethylenedipyridine-\kN)cobalt(II)]-\m-terephthalato-\k^2^O^1^:O^4^] ; _journal_coeditor_code BT2833 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m135 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.192 _cell_angle_gamma 90.000 _cell_length_a 11.2319 _cell_length_b 9.3784 _cell_length_c 15.1817 _exptl_crystal_F_000 686.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bt2833Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.14 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 4497.58 4632.58 29.33 o 2 0 0 498.11 498.40 10.93 o 3 0 0 557.66 603.06 32.97 o 4 0 0 4068.44 4014.70 128.87 o 6 0 0 366.46 393.43 24.13 o 7 0 0 951.12 1033.38 48.41 o 8 0 0 497.02 435.99 34.29 o 9 0 0 524.51 475.06 41.78 o 10 0 0 331.85 345.88 29.32 o 12 0 0 127.64 155.87 54.47 o 1 1 0 1.96 1.02 0.86 o 2 1 0 2514.35 1796.38 24.91 o 3 1 0 2554.63 2006.06 24.77 o 4 1 0 1085.15 951.94 18.36 o 5 1 0 177.09 169.64 14.59 o 6 1 0 2.16 10.45 6.59 o 7 1 0 1.11 1.31 4.73 o 8 1 0 321.80 263.26 44.67 o 9 1 0 42.19 46.75 9.20 o 10 1 0 8.43 14.31 13.44 o 11 1 0 0.19 17.08 13.29 o 13 1 0 16.27 20.99 32.42 o 1 2 0 122.56 113.35 8.76 o 2 2 0 137.67 137.61 19.10 o 3 2 0 199.74 225.77 16.58 o 4 2 0 2900.03 2662.53 27.40 o 5 2 0 9468.70 10040.86 191.71 o 6 2 0 832.21 866.57 21.11 o 7 2 0 881.26 925.19 31.63 o 8 2 0 361.41 342.04 26.48 o 9 2 0 1047.65 1010.11 36.90 o 10 2 0 562.57 591.20 34.86 o 11 2 0 863.61 810.96 58.99 o 12 2 0 664.33 646.06 46.06 o 1 3 0 4739.66 3942.59 24.92 o 2 3 0 245.24 230.61 9.06 o 3 3 0 61.53 65.56 6.99 o 4 3 0 11.21 23.47 10.43 o 5 3 0 203.90 260.50 22.41 o 6 3 0 344.91 360.68 17.37 o 7 3 0 42.19 35.91 11.14 o 8 3 0 93.64 110.63 16.64 o 9 3 0 273.55 236.64 38.06 o 10 3 0 101.43 127.51 26.31 o 11 3 0 134.76 97.55 19.96 o 1 4 0 3244.69 2981.87 21.55 o 2 4 0 4133.15 3926.22 48.36 o 3 4 0 79.23 76.20 7.06 o 4 4 0 1092.53 960.56 33.30 o 5 4 0 2819.31 2748.12 38.43 o 6 4 0 666.90 623.87 20.80 o 7 4 0 907.89 928.58 24.59 o 8 4 0 577.06 586.07 20.15 o 9 4 0 410.78 416.06 40.95 o 10 4 0 74.83 74.10 24.93 o 11 4 0 54.42 35.55 16.58 o 12 4 0 116.40 95.65 24.96 o 1 5 0 301.81 285.40 16.05 o 2 5 0 560.63 679.25 45.51 o 3 5 0 147.52 259.22 40.37 o 4 5 0 67.17 100.82 20.28 o 5 5 0 29.07 66.11 8.31 o 6 5 0 19.81 12.67 6.75 o 7 5 0 66.46 48.05 11.85 o 8 5 0 109.35 141.36 21.85 o 9 5 0 103.15 102.75 17.46 o 10 5 0 86.96 87.16 19.22 o 11 5 0 71.52 57.83 19.37 o 0 6 0 565.94 535.37 33.14 o 1 6 0 51.44 63.40 9.00 o 2 6 0 198.16 241.11 18.23 o 3 6 0 233.68 255.72 12.75 o 4 6 0 284.12 241.74 13.99 o 5 6 0 751.17 721.98 25.19 o 6 6 0 237.27 224.61 17.11 o 7 6 0 306.85 343.03 24.19 o 8 6 0 631.43 595.77 28.82 o 9 6 0 214.59 249.31 62.96 o 10 6 0 213.31 193.89 32.29 o 11 6 0 52.90 39.90 17.48 o 1 7 0 14.57 22.09 7.15 o 2 7 0 213.58 232.15 27.76 o 3 7 0 8.85 12.53 7.99 o 4 7 0 61.07 37.30 9.24 o 5 7 0 54.63 54.91 10.45 o 6 7 0 46.02 37.02 10.31 o 7 7 0 47.41 54.16 16.62 o 8 7 0 0.17 16.72 18.35 o 9 7 0 36.43 27.23 20.15 o 10 7 0 18.73 26.25 11.79 o 0 8 0 30.55 62.91 17.05 o 1 8 0 71.42 107.24 14.68 o 2 8 0 32.23 53.82 15.06 o 3 8 0 160.69 180.31 21.19 o 4 8 0 63.07 64.27 13.92 o 5 8 0 98.42 106.37 20.38 o 6 8 0 166.91 196.80 20.52 o 7 8 0 35.22 34.24 13.17 o 8 8 0 113.01 98.12 20.13 o 9 8 0 84.94 100.00 23.58 o 1 9 0 47.65 46.19 16.84 o 2 9 0 86.95 81.72 27.22 o 3 9 0 1.36 9.82 10.87 o 4 9 0 3.67 17.80 11.55 o 5 9 0 2.65 20.04 14.59 o 6 9 0 54.84 50.81 17.32 o 7 9 0 48.06 28.26 19.78 o 0 10 0 29.64 62.97 27.52 o 1 10 0 92.78 113.17 23.69 o 2 10 0 73.83 67.52 18.95 o 3 10 0 113.00 157.73 22.78 o 4 10 0 2.33 10.06 6.59 o 5 10 0 12.50 57.25 16.78 o 1 11 0 13.57 20.73 11.00 o 2 11 0 19.84 19.69 29.73 o -11 1 1 922.42 1082.56 53.10 o -10 1 1 710.75 723.30 28.48 o -8 1 1 3980.62 3991.23 78.35 o -7 1 1 58.95 53.00 8.44 o -6 1 1 1238.93 1205.25 23.52 o -5 1 1 6080.16 6361.96 79.00 o -4 1 1 5666.88 5954.86 91.88 o -3 1 1 2645.69 2431.12 36.19 o -2 1 1 270.92 273.86 22.95 o -1 1 1 2414.85 2176.38 8.78 o 0 1 1 3778.48 4029.38 26.18 o 1 1 1 1440.74 1385.89 19.47 o 2 1 1 7396.27 6721.12 49.04 o 3 1 1 4140.59 3979.89 75.19 o 4 1 1 5352.14 5529.85 112.68 o 5 1 1 2841.07 2951.26 42.54 o 6 1 1 1306.56 1387.14 28.04 o 7 1 1 1178.73 1184.83 27.79 o 8 1 1 377.14 378.17 23.21 o 9 1 1 426.91 415.30 29.94 o 10 1 1 986.46 1049.50 44.83 o 11 1 1 156.05 151.97 32.66 o 12 1 1 70.58 64.90 26.64 o 13 1 1 249.38 228.14 94.34 o -11 2 1 1.06 35.54 30.06 o -10 2 1 143.47 116.11 20.77 o -9 2 1 386.75 345.37 43.87 o -8 2 1 1.50 15.99 9.37 o -7 2 1 9.17 7.68 7.73 o -6 2 1 1.42 4.14 6.29 o -5 2 1 58.08 88.42 16.59 o -4 2 1 182.31 162.04 8.00 o -3 2 1 327.13 285.07 10.33 o -2 2 1 13.16 15.28 4.00 o 0 2 1 2012.35 1497.75 20.00 o 1 2 1 4855.07 3799.47 52.32 o 2 2 1 7453.55 6156.03 74.42 o 3 2 1 698.87 618.50 14.22 o 4 2 1 148.41 132.12 12.05 o 5 2 1 101.96 129.97 14.56 o 6 2 1 26.98 22.16 8.73 o 7 2 1 384.56 355.03 32.81 o 8 2 1 184.00 169.64 19.57 o 9 2 1 24.16 23.48 9.62 o 10 2 1 21.53 6.12 6.83 o 11 2 1 47.28 26.96 10.49 o 12 2 1 68.77 51.68 14.82 o -10 3 1 2006.46 2087.72 64.56 o -9 3 1 527.56 542.07 23.53 o -8 3 1 973.84 888.88 27.23 o -7 3 1 1053.71 1051.44 28.92 o -6 3 1 1593.34 1489.16 28.09 o -5 3 1 4245.28 4055.99 60.70 o -4 3 1 1732.95 1639.49 26.91 o -3 3 1 1573.92 1534.14 24.97 o -2 3 1 1040.21 1032.70 12.60 o -1 3 1 65.95 48.10 3.96 o 1 3 1 2058.53 1766.21 24.48 o 2 3 1 213.22 152.75 8.28 o 3 3 1 1507.99 1525.63 17.30 o 4 3 1 1772.05 1806.45 26.90 o 5 3 1 4420.17 4283.83 61.10 o 6 3 1 401.11 420.70 26.04 o 7 3 1 32.85 23.36 8.56 o 8 3 1 1803.19 1834.66 71.99 o 9 3 1 951.90 945.18 39.70 o 10 3 1 280.86 299.31 58.33 o 11 3 1 348.43 336.46 104.13 o 12 3 1 48.79 24.08 12.92 o -12 4 1 9.06 12.44 15.44 o -11 4 1 110.10 77.94 26.66 o -10 4 1 390.64 360.50 30.12 o -9 4 1 458.29 433.83 39.36 o -8 4 1 325.24 441.27 36.29 o -7 4 1 194.96 188.60 23.76 o -6 4 1 301.56 256.68 14.10 o -5 4 1 410.43 452.67 32.89 o -4 4 1 35.20 37.21 5.45 o -3 4 1 1892.63 2070.95 68.90 o -2 4 1 841.09 878.72 38.44 o -1 4 1 320.30 415.11 12.75 o 0 4 1 58.16 251.36 43.37 o 1 4 1 3755.44 3558.20 101.67 o 2 4 1 1798.37 1797.84 67.16 o 3 4 1 494.15 528.21 21.45 o 4 4 1 887.29 1026.96 30.89 o 5 4 1 27.13 62.07 10.30 o 6 4 1 335.39 340.68 19.31 o 7 4 1 869.23 888.05 26.01 o 8 4 1 84.87 58.26 10.00 o 9 4 1 327.60 351.64 32.37 o 10 4 1 30.31 48.03 15.72 o 11 4 1 4.31 11.89 11.01 o 12 4 1 6.13 11.94 10.26 o -11 5 1 154.48 147.90 56.89 o -10 5 1 486.63 416.44 51.40 o -9 5 1 1.51 10.20 11.86 o -8 5 1 10.92 9.95 8.15 o -7 5 1 37.92 41.80 8.41 o -6 5 1 211.66 189.85 13.67 o -5 5 1 1290.50 1256.56 32.54 o -4 5 1 796.42 736.13 18.12 o -3 5 1 1367.33 1316.46 34.68 o -2 5 1 693.58 707.33 28.58 o -1 5 1 128.73 126.76 11.99 o 0 5 1 4506.32 3975.67 62.79 o 1 5 1 101.71 80.19 8.60 o 2 5 1 760.53 648.47 22.97 o 3 5 1 895.02 907.64 21.46 o 4 5 1 619.12 605.01 19.16 o 5 5 1 1517.69 1366.01 36.09 o 6 5 1 37.26 27.56 7.42 o 7 5 1 12.81 15.07 6.28 o 8 5 1 288.70 257.99 16.87 o 9 5 1 331.46 333.08 32.79 o 10 5 1 121.32 71.32 16.15 o 11 5 1 361.04 248.62 47.07 o -11 6 1 34.99 124.90 34.19 o -9 6 1 236.08 247.46 21.74 o -8 6 1 96.21 121.30 17.78 o -7 6 1 6.73 21.10 9.06 o -6 6 1 67.99 58.79 10.76 o -5 6 1 3.61 32.23 9.94 o -4 6 1 293.99 261.81 17.70 o -3 6 1 619.40 702.43 54.03 o -2 6 1 29.46 41.56 9.35 o -1 6 1 263.48 283.39 23.18 o 0 6 1 19.65 62.09 12.66 o 1 6 1 2903.31 3200.83 63.57 o 2 6 1 365.94 340.29 22.14 o 3 6 1 216.94 258.74 20.16 o 4 6 1 252.91 259.39 15.45 o 5 6 1 10.46 56.59 9.81 o 6 6 1 223.28 237.14 18.02 o 7 6 1 141.99 128.76 13.74 o 8 6 1 3.56 10.57 11.46 o 9 6 1 81.85 98.43 20.36 o 10 6 1 17.71 32.85 18.90 o 11 6 1 73.13 56.46 17.39 o -10 7 1 205.57 173.87 32.61 o -9 7 1 76.26 71.66 23.46 o -8 7 1 256.73 191.09 46.44 o -7 7 1 299.66 266.34 25.36 o -6 7 1 63.70 54.18 12.00 o -5 7 1 442.19 434.34 32.09 o -4 7 1 86.27 86.21 12.53 o -3 7 1 333.13 447.38 48.17 o -2 7 1 594.16 665.86 39.21 o -1 7 1 19.53 38.43 13.40 o 0 7 1 801.91 851.18 40.62 o 1 7 1 88.68 137.44 18.01 o 2 7 1 607.49 660.52 39.08 o 3 7 1 252.35 251.57 23.86 o 4 7 1 8.54 17.77 6.51 o 5 7 1 160.90 145.32 14.29 o 6 7 1 53.12 50.14 9.38 o 7 7 1 442.96 385.41 18.39 o 8 7 1 238.62 181.92 39.97 o 9 7 1 240.85 205.07 32.62 o 10 7 1 168.07 171.25 20.34 o -9 8 1 23.09 34.13 22.38 o -8 8 1 2.22 24.25 27.86 o -7 8 1 0.80 16.22 16.64 o -6 8 1 15.48 18.97 8.68 o -5 8 1 102.70 99.21 17.33 o -4 8 1 7.05 15.80 11.49 o -3 8 1 0.06 37.95 14.54 o -2 8 1 138.82 151.45 23.18 o -1 8 1 4.23 11.33 8.23 o 0 8 1 370.71 413.92 34.88 o 1 8 1 451.31 392.03 25.69 o 2 8 1 0.00 22.63 11.18 o 3 8 1 9.89 21.44 13.23 o 4 8 1 34.77 43.01 13.13 o 5 8 1 4.95 50.59 17.63 o 6 8 1 255.16 263.79 27.69 o 7 8 1 21.55 19.58 15.62 o 8 8 1 0.59 13.33 14.47 o 9 8 1 116.84 70.65 22.01 o -7 9 1 11.34 30.95 21.21 o -6 9 1 14.11 24.47 16.47 o -5 9 1 116.71 113.39 23.42 o -4 9 1 38.92 64.19 18.09 o -3 9 1 181.77 223.02 27.39 o -2 9 1 506.79 535.52 86.55 o -1 9 1 9.32 20.81 11.14 o 0 9 1 56.70 61.87 14.92 o 1 9 1 40.63 72.22 14.85 o 2 9 1 218.56 303.55 46.04 o 3 9 1 304.43 381.93 36.21 o 4 9 1 54.00 65.63 16.23 o 5 9 1 58.22 71.51 17.67 o 6 9 1 0.66 22.31 11.42 o 7 9 1 64.33 56.03 22.91 o -5 10 1 0.66 41.02 26.84 o -4 10 1 3.77 23.40 13.80 o -3 10 1 0.46 27.34 12.14 o -2 10 1 30.42 58.12 20.42 o -1 10 1 0.45 13.95 6.92 o 0 10 1 72.14 46.13 16.79 o 1 10 1 18.32 15.04 12.41 o 2 10 1 0.00 23.36 14.56 o 3 10 1 1.44 6.44 8.14 o 4 10 1 39.69 38.83 15.36 o 5 10 1 3.21 26.62 14.08 o -2 11 1 15.70 46.89 14.55 o -1 11 1 6.61 18.28 9.91 o 0 11 1 0.86 24.42 8.19 o 1 11 1 4.31 2.14 10.31 o -11 0 2 29.86 45.43 26.72 o -10 0 2 807.63 802.94 45.81 o -9 0 2 7.31 6.53 9.43 o -8 0 2 1177.25 1206.25 63.27 o -6 0 2 5598.56 6144.70 172.36 o -5 0 2 2352.73 2353.19 60.05 o -4 0 2 2221.19 2256.34 40.00 o -3 0 2 574.58 578.63 9.08 o -2 0 2 19920.76 20270.78 54.48 o -1 0 2 7608.44 7608.31 77.71 o 0 0 2 13917.24 13684.48 117.19 o 1 0 2 13238.52 12060.59 104.29 o 2 0 2 1456.86 1471.47 23.84 o 3 0 2 3894.77 4259.69 70.23 o 4 0 2 3045.16 3591.12 38.82 o 5 0 2 4995.62 5425.16 126.25 o 6 0 2 1703.78 1682.74 37.66 o 7 0 2 50.13 35.36 12.27 o 8 0 2 37.60 46.89 15.79 o 9 0 2 250.23 255.13 75.57 o 10 0 2 73.70 82.10 26.58 o 11 0 2 808.65 880.24 94.27 o 12 0 2 250.70 218.58 69.61 o 13 0 2 42.13 40.12 19.45 o -11 1 2 0.51 8.42 15.63 o -10 1 2 77.12 63.80 14.47 o -9 1 2 265.38 264.52 28.72 o -8 1 2 45.99 53.91 10.96 o -7 1 2 200.71 180.26 15.12 o -6 1 2 103.16 120.87 12.20 o -5 1 2 0.03 6.67 3.74 o -4 1 2 54.40 43.04 8.18 o -3 1 2 331.50 249.58 10.08 o -2 1 2 173.83 177.05 8.63 o -1 1 2 1115.81 870.72 11.42 o 0 1 2 87.76 56.58 4.06 o 1 1 2 1628.09 1181.35 16.41 o 2 1 2 4300.76 3270.62 38.59 o 3 1 2 1845.57 1471.34 40.12 o 4 1 2 1975.65 1764.49 23.43 o 5 1 2 76.10 91.69 13.38 o 6 1 2 60.13 50.48 11.39 o 7 1 2 22.19 17.04 7.20 o 8 1 2 15.64 18.23 7.96 o 9 1 2 36.05 18.54 11.31 o 10 1 2 9.19 9.48 8.48 o 11 1 2 8.71 7.88 6.09 o 12 1 2 10.08 17.03 8.13 o -11 2 2 439.43 524.91 41.71 o -10 2 2 599.12 602.65 36.37 o -9 2 2 45.55 37.20 11.30 o -8 2 2 2353.39 2281.87 51.34 o -7 2 2 1380.24 1362.17 41.96 o -6 2 2 829.81 886.54 23.27 o -5 2 2 734.82 675.87 33.83 o -4 2 2 627.78 575.53 28.28 o -3 2 2 3094.96 2861.47 49.58 o -2 2 2 809.70 790.30 19.59 o -1 2 2 966.06 854.82 14.07 o 0 2 2 4599.03 4573.98 32.86 o 1 2 2 38.86 209.92 23.03 o 2 2 2 262.82 337.86 16.54 o 3 2 2 316.02 366.52 14.88 o 4 2 2 22.32 34.52 10.20 o 5 2 2 7281.78 7825.59 97.90 o 6 2 2 2741.35 2811.22 47.17 o 7 2 2 2034.12 2241.93 132.27 o 8 2 2 15.77 14.46 7.36 o 9 2 2 182.91 212.36 32.33 o 10 2 2 238.36 328.13 32.15 o 11 2 2 1502.17 1593.14 57.42 o 12 2 2 659.34 703.51 100.84 o -10 3 2 45.71 83.33 23.14 o -9 3 2 74.33 58.34 14.21 o -8 3 2 39.55 46.60 13.25 o -7 3 2 82.24 91.85 12.60 o -6 3 2 249.98 256.32 13.00 o -5 3 2 0.03 22.58 8.21 o -4 3 2 624.31 632.09 28.40 o -3 3 2 83.20 72.01 8.74 o -2 3 2 83.95 78.37 5.13 o -1 3 2 3.65 4.17 1.92 o 0 3 2 2.22 15.82 7.40 o 1 3 2 639.54 541.54 11.11 o 2 3 2 3776.55 3517.54 45.10 o 3 3 2 1896.59 1740.31 23.92 o 4 3 2 215.55 254.39 19.60 o 5 3 2 727.73 742.57 25.06 o 6 3 2 792.82 820.93 26.79 o 7 3 2 466.57 442.17 24.60 o 8 3 2 127.71 112.43 18.06 o 9 3 2 467.81 459.70 56.53 o 10 3 2 1.78 16.62 10.37 o 11 3 2 1.66 6.98 6.68 o 12 3 2 1.00 7.72 7.74 o -12 4 2 260.22 154.94 62.60 o -11 4 2 162.84 144.39 29.92 o -9 4 2 1.77 8.65 6.87 o -8 4 2 3420.67 3452.75 68.99 o -7 4 2 933.52 884.11 32.44 o -6 4 2 391.66 388.54 24.37 o -5 4 2 314.83 267.93 11.17 o -4 4 2 445.27 358.24 15.79 o -3 4 2 4025.94 4015.74 46.06 o -2 4 2 1191.80 1123.17 15.26 o -1 4 2 147.04 131.82 8.16 o 0 4 2 7818.73 6972.27 75.90 o 1 4 2 1875.78 1725.56 110.07 o 2 4 2 1512.45 1449.45 24.02 o 3 4 2 598.49 587.41 22.84 o 4 4 2 9.15 7.20 4.42 o 5 4 2 993.78 1025.35 24.71 o 6 4 2 497.73 478.89 20.54 o 7 4 2 1518.49 1605.99 48.49 o 8 4 2 2.88 15.32 7.07 o 9 4 2 1.79 11.74 5.82 o 10 4 2 106.29 129.51 27.02 o 11 4 2 274.12 245.38 56.00 o 12 4 2 150.98 137.15 38.55 o -11 5 2 41.82 46.93 26.25 o -10 5 2 0.61 30.10 24.53 o -9 5 2 78.56 44.90 17.28 o -8 5 2 55.99 59.21 19.30 o -7 5 2 267.93 284.80 22.91 o -6 5 2 58.84 59.31 10.76 o -5 5 2 0.18 65.62 9.10 o -4 5 2 418.68 562.91 29.48 o 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