#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:58:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181208 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/87/2228781.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_2228781_Fobs loop_ _publ_author_name 'Hsu, Shih-Chen' 'Lo, Sheng-Han' 'Kao, Ching-Che' 'Lin, Chia-Her' _publ_section_title ; Poly[bis(\m~2~-4,4'-bipyridine)bis(3-nitrobenzoato)nickel(II)] ; _journal_coeditor_code JH2232 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m65 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.439 _cell_angle_gamma 90.000 _cell_length_a 18.1237 _cell_length_b 11.3663 _cell_length_c 15.0119 _exptl_crystal_F_000 1448.00 _reflns_d_resolution_high 0.7474 _cod_data_source_file jh2232Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 61_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 356.52 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 2398.39 2400.53 34.55 o 4 0 0 127107.76 119898.39 3375.98 o 6 0 0 20209.96 20491.29 268.08 o 8 0 0 3695.70 3469.31 62.09 o 10 0 0 20951.30 20698.10 349.31 o 12 0 0 15934.12 15316.40 261.27 o 14 0 0 14262.94 13684.67 235.53 o 16 0 0 28.09 19.00 7.26 o 18 0 0 5313.16 5183.75 97.37 o 20 0 0 3582.76 3351.96 68.51 o 22 0 0 1145.88 1132.62 32.71 o 24 0 0 1497.03 1442.76 39.69 o 1 1 0 7074.23 7452.47 70.63 o 3 1 0 717.66 804.83 9.34 o 5 1 0 10172.96 10710.21 99.57 o 7 1 0 988.27 1117.51 12.36 o 9 1 0 1479.50 1619.94 22.60 o 11 1 0 21.57 34.92 5.67 o 13 1 0 295.93 223.92 7.54 o 15 1 0 868.86 791.19 15.43 o 17 1 0 10.31 1.26 4.73 o 19 1 0 7.29 14.66 5.83 o 21 1 0 7.10 6.37 6.58 o 23 1 0 4.54 1.68 7.07 o 0 2 0 31770.51 34576.53 513.85 o 2 2 0 23592.64 25295.27 234.09 o 4 2 0 11357.20 11806.85 115.86 o 6 2 0 1215.38 1357.18 14.29 o 8 2 0 99.86 134.99 3.86 o 10 2 0 7.83 5.72 2.83 o 12 2 0 2023.07 1842.80 26.55 o 14 2 0 2347.75 2343.20 33.40 o 16 2 0 670.47 626.01 13.85 o 18 2 0 759.75 758.52 16.43 o 20 2 0 328.31 365.08 12.30 o 22 2 0 251.61 286.48 11.75 o 1 3 0 79457.19 84719.98 828.39 o 3 3 0 9597.57 10776.69 99.94 o 5 3 0 4354.48 4286.65 43.31 o 7 3 0 324.16 460.89 7.23 o 9 3 0 1113.26 947.75 12.82 o 11 3 0 8663.64 8293.69 101.88 o 13 3 0 4595.59 4323.05 56.27 o 15 3 0 8.76 8.79 4.38 o 17 3 0 89.36 106.45 6.77 o 19 3 0 751.89 773.55 17.56 o 21 3 0 266.23 257.46 10.90 o 23 3 0 233.80 252.76 11.76 o 0 4 0 1.37 -1.90 1.90 o 2 4 0 5985.48 6156.55 61.03 o 4 4 0 49.64 55.00 2.33 o 6 4 0 25.49 31.55 2.19 o 8 4 0 265.53 290.07 9.28 o 10 4 0 4.18 -2.76 2.76 o 12 4 0 426.19 401.36 11.58 o 14 4 0 545.22 531.64 13.19 o 16 4 0 1.26 -4.51 4.51 o 18 4 0 4.95 5.35 5.48 o 20 4 0 27.19 23.76 6.52 o 22 4 0 92.12 101.87 12.72 o 1 5 0 42560.19 47906.42 467.00 o 3 5 0 35336.59 37748.09 452.22 o 5 5 0 226.65 170.44 6.45 o 7 5 0 8856.34 8859.34 93.19 o 9 5 0 7063.39 7245.91 97.06 o 11 5 0 12771.70 12428.10 150.66 o 13 5 0 7719.58 7355.06 92.04 o 15 5 0 1865.76 1846.72 28.33 o 17 5 0 802.00 795.79 16.70 o 19 5 0 983.36 961.27 19.74 o 21 5 0 1033.05 1127.07 31.69 o 0 6 0 308.84 401.75 10.17 o 2 6 0 7554.22 8473.22 103.34 o 4 6 0 9449.07 11022.31 123.17 o 6 6 0 1937.72 1936.14 24.11 o 8 6 0 86.60 108.72 3.89 o 10 6 0 755.02 773.60 12.64 o 12 6 0 3848.98 3604.20 47.68 o 14 6 0 17.85 12.22 4.99 o 16 6 0 72.92 83.17 6.64 o 18 6 0 7.02 3.88 6.99 o 20 6 0 94.01 92.26 12.31 o 22 6 0 12.78 13.50 10.45 o 1 7 0 202.78 206.25 5.36 o 3 7 0 7131.77 7468.24 84.30 o 5 7 0 1501.67 1707.09 21.57 o 7 7 0 13.98 9.63 3.78 o 9 7 0 282.42 244.15 6.95 o 11 7 0 699.12 657.57 14.21 o 13 7 0 30.16 30.70 4.87 o 15 7 0 141.57 132.62 7.85 o 17 7 0 47.69 55.03 7.89 o 19 7 0 185.81 182.94 13.63 o 21 7 0 265.62 280.62 16.67 o 0 8 0 9452.36 9541.01 164.70 o 2 8 0 7222.28 7413.92 134.25 o 4 8 0 2843.41 2661.80 36.27 o 6 8 0 11.54 17.15 2.81 o 8 8 0 1942.82 1788.72 25.42 o 10 8 0 1825.65 1805.19 28.78 o 12 8 0 2456.30 2355.98 47.18 o 14 8 0 638.98 664.79 22.02 o 16 8 0 478.28 548.67 19.44 o 18 8 0 9.53 3.41 8.75 o 20 8 0 387.98 386.27 18.89 o 1 9 0 285.59 328.08 9.26 o 3 9 0 7.70 12.11 3.06 o 5 9 0 1006.96 1024.23 17.29 o 7 9 0 439.07 414.40 12.61 o 9 9 0 2473.55 2590.61 49.54 o 11 9 0 132.49 148.29 9.33 o 13 9 0 17.25 26.93 7.41 o 15 9 0 233.12 200.79 14.09 o 17 9 0 58.69 48.63 9.74 o 19 9 0 14.49 -3.45 9.68 o 0 10 0 232.96 255.88 16.41 o 2 10 0 1803.64 2012.83 47.85 o 4 10 0 782.34 838.61 39.81 o 6 10 0 212.92 192.28 11.23 o 8 10 0 804.31 809.75 25.42 o 10 10 0 1857.51 1842.15 48.22 o 12 10 0 829.10 840.00 28.65 o 14 10 0 663.23 665.93 26.51 o 16 10 0 571.67 582.44 26.15 o 18 10 0 7.53 10.88 18.82 o 1 11 0 4214.61 3939.51 87.91 o 3 11 0 2768.68 2430.12 57.19 o 5 11 0 1121.83 1020.31 28.82 o 7 11 0 953.78 859.07 26.55 o 9 11 0 1210.42 1072.34 42.40 o 11 11 0 664.50 734.05 26.56 o 13 11 0 1604.73 1593.77 45.87 o 15 11 0 944.25 1029.38 35.74 o 0 12 0 79.25 78.54 12.18 o 2 12 0 519.97 493.98 17.86 o 4 12 0 60.29 57.67 8.81 o 6 12 0 67.94 51.22 8.81 o 8 12 0 17.02 14.24 8.44 o 10 12 0 1397.45 1333.55 67.74 o 12 12 0 80.96 65.98 11.72 o 14 12 0 127.32 123.17 14.12 o 1 13 0 1257.04 1291.19 34.51 o 3 13 0 724.74 786.40 24.35 o 5 13 0 212.77 201.91 12.54 o 7 13 0 9.35 7.68 16.53 o 9 13 0 503.66 457.77 20.27 o 11 13 0 198.55 180.49 18.76 o 0 14 0 16.90 13.51 10.98 o 2 14 0 141.89 121.12 10.57 o 4 14 0 29.44 31.42 11.40 o 6 14 0 6.33 -7.83 7.83 o 8 14 0 0.61 9.46 9.00 o -23 1 1 585.72 717.12 18.24 o -21 1 1 658.75 672.46 22.17 o -19 1 1 1019.71 971.81 22.08 o -17 1 1 134.78 134.93 7.10 o -15 1 1 3582.21 3535.49 47.72 o -13 1 1 8086.66 7722.62 96.00 o -11 1 1 13090.15 13140.26 158.64 o -9 1 1 6280.34 6250.47 76.91 o -7 1 1 258.98 346.82 5.46 o -5 1 1 5019.50 5338.11 50.42 o -3 1 1 565.42 605.36 6.47 o -1 1 1 15511.64 15837.85 180.16 o 1 1 1 46617.75 47424.61 705.46 o 3 1 1 20.15 29.55 1.61 o 5 1 1 3552.43 3963.24 42.70 o 7 1 1 5078.59 5166.84 59.64 o 9 1 1 3028.76 2926.07 41.92 o 11 1 1 2052.16 1780.61 25.44 o 13 1 1 6351.99 6173.41 78.02 o 15 1 1 57.64 56.10 5.38 o 17 1 1 1101.85 1090.89 36.19 o 19 1 1 1514.01 1563.75 26.84 o 21 1 1 169.76 202.25 10.33 o 23 1 1 155.03 188.97 10.80 o -24 2 1 163.47 213.79 11.32 o -22 2 1 614.12 694.93 17.41 o -20 2 1 246.20 238.72 11.10 o -18 2 1 33.74 17.95 5.44 o -16 2 1 75.21 71.06 5.83 o -14 2 1 2142.22 2109.14 30.59 o -12 2 1 4953.18 4925.98 62.72 o -10 2 1 10390.27 10913.70 132.17 o -8 2 1 422.87 416.16 6.93 o -6 2 1 11.76 17.54 2.74 o -4 2 1 43.11 51.11 1.75 o -2 2 1 11899.74 11649.48 108.16 o 0 2 1 667.47 824.44 10.25 o 2 2 1 11612.14 12610.60 131.81 o 4 2 1 6064.86 6125.60 64.83 o 6 2 1 380.77 523.10 7.46 o 8 2 1 938.50 1030.28 18.25 o 10 2 1 3374.54 3305.85 43.02 o 12 2 1 1460.07 1409.92 21.55 o 14 2 1 2559.06 2519.10 35.60 o 16 2 1 148.96 116.21 6.76 o 18 2 1 1793.75 1741.53 28.48 o 20 2 1 221.49 265.34 10.78 o 22 2 1 23.56 20.00 7.22 o -23 3 1 14.99 15.66 7.53 o -21 3 1 92.49 99.42 8.15 o -19 3 1 559.36 539.09 14.13 o -17 3 1 274.15 245.47 9.02 o -15 3 1 1415.30 1388.35 23.17 o -13 3 1 533.42 540.38 11.51 o -11 3 1 871.33 812.00 14.02 o -9 3 1 444.50 363.48 7.28 o -7 3 1 1933.66 2349.47 33.62 o -5 3 1 1245.31 1297.00 13.54 o -3 3 1 55331.23 57736.54 532.07 o -1 3 1 105296.27 112032.57 1645.46 o 1 3 1 10545.33 11841.65 116.66 o 3 3 1 35794.53 37443.31 365.34 o 5 3 1 2097.59 2146.80 22.66 o 7 3 1 151.35 104.98 3.52 o 9 3 1 1469.03 1326.89 19.45 o 11 3 1 210.62 257.61 7.36 o 13 3 1 1994.81 1851.36 27.35 o 15 3 1 415.32 368.34 10.53 o 17 3 1 123.36 134.14 7.72 o 19 3 1 34.57 25.20 6.40 o 21 3 1 21.04 16.08 6.85 o 23 3 1 185.70 182.20 12.90 o -22 4 1 1159.51 1292.78 30.48 o -20 4 1 496.71 465.19 13.59 o -18 4 1 152.28 169.22 8.33 o -16 4 1 311.92 352.70 10.67 o -14 4 1 1538.80 1470.37 23.08 o -12 4 1 9835.06 9858.81 120.67 o -10 4 1 6090.05 6014.80 69.33 o -8 4 1 5561.33 5451.80 66.77 o -6 4 1 2178.17 2784.27 32.96 o -4 4 1 9824.83 9875.86 103.18 o -2 4 1 4285.52 4002.52 52.34 o 0 4 1 35636.86 37565.10 417.88 o 2 4 1 20490.31 20459.62 212.13 o 4 4 1 846.20 801.57 10.06 o 6 4 1 2820.02 2747.02 32.70 o 8 4 1 1431.78 1464.37 19.32 o 10 4 1 3613.91 3494.75 42.29 o 12 4 1 6793.70 6557.41 82.18 o 14 4 1 571.94 555.92 12.30 o 16 4 1 3043.68 2937.57 41.66 o 18 4 1 592.97 642.86 15.27 o 20 4 1 895.90 925.21 19.87 o 22 4 1 115.53 136.02 10.50 o -21 5 1 198.10 191.73 12.57 o -19 5 1 155.09 151.17 8.65 o -17 5 1 92.88 100.99 7.00 o -15 5 1 40.60 28.31 5.17 o -13 5 1 219.81 180.28 9.41 o -11 5 1 872.88 814.87 16.30 o -9 5 1 908.39 1043.75 14.10 o -7 5 1 185.65 234.76 10.05 o -5 5 1 2513.82 2557.76 30.43 o -3 5 1 5443.49 5622.86 53.00 o -1 5 1 3303.28 3347.55 41.78 o 1 5 1 798.47 1115.89 14.17 o 3 5 1 1232.32 1190.95 15.04 o 5 5 1 1608.41 1790.76 22.10 o 7 5 1 269.46 346.60 7.13 o 9 5 1 476.72 487.82 9.81 o 11 5 1 277.36 277.45 10.31 o 13 5 1 10.53 1.31 4.55 o 15 5 1 769.48 755.01 15.44 o 17 5 1 36.53 26.38 5.79 o 19 5 1 657.81 717.90 21.78 o 21 5 1 22.33 4.93 8.28 o -22 6 1 352.20 405.57 19.70 o -20 6 1 416.50 444.41 24.68 o -18 6 1 187.23 182.26 15.87 o -16 6 1 351.57 359.75 11.07 o -14 6 1 1086.30 1144.73 20.33 o -12 6 1 3779.35 3768.82 54.60 o -10 6 1 5610.89 5576.58 70.41 o -8 6 1 2359.69 2397.65 29.74 o -6 6 1 3694.62 3638.71 48.27 o -4 6 1 1410.61 1551.74 18.12 o -2 6 1 12366.25 13026.08 156.33 o 0 6 1 1846.72 1771.23 25.62 o 2 6 1 2348.98 2184.20 31.20 o 4 6 1 7016.08 7385.62 119.34 o 6 6 1 459.23 518.22 9.98 o 8 6 1 1082.68 1202.81 19.45 o 10 6 1 2776.79 2833.98 35.16 o 12 6 1 3896.33 3802.14 50.17 o 14 6 1 1085.13 1087.19 19.01 o 16 6 1 1641.31 1642.29 29.18 o 18 6 1 320.85 319.16 12.66 o 20 6 1 85.43 88.95 9.97 o 22 6 1 425.27 494.77 21.79 o -21 7 1 586.37 660.85 30.40 o -19 7 1 18.37 2.58 8.27 o -17 7 1 377.24 388.47 16.84 o -15 7 1 378.74 390.61 13.61 o -13 7 1 3048.40 3076.53 46.36 o -11 7 1 5011.30 4935.69 69.38 o -9 7 1 5155.35 5386.54 63.02 o -7 7 1 1092.51 1172.87 17.82 o -5 7 1 1847.62 1757.88 22.25 o -3 7 1 2718.64 2949.35 37.96 o -1 7 1 4907.64 4907.19 60.32 o 1 7 1 3824.87 3872.92 53.38 o 3 7 1 1215.55 1176.50 16.93 o 5 7 1 160.12 162.69 5.21 o 7 7 1 396.51 456.40 8.75 o 9 7 1 1076.54 1207.94 18.05 o 11 7 1 4522.60 4422.75 57.11 o 13 7 1 1090.01 1089.63 18.77 o 15 7 1 2221.34 2123.42 34.91 o 17 7 1 1257.51 1272.19 27.59 o 19 7 1 513.98 582.87 18.85 o 21 7 1 265.28 266.63 17.59 o -20 8 1 36.64 34.06 10.11 o -18 8 1 71.09 94.20 10.91 o -16 8 1 3.48 -1.72 7.31 o -14 8 1 21.78 16.37 6.98 o -12 8 1 3.23 10.28 9.42 o -10 8 1 129.60 144.64 14.40 o -8 8 1 352.78 302.24 7.74 o -6 8 1 58.25 75.64 4.01 o -4 8 1 55.61 39.97 3.27 o -2 8 1 426.35 499.22 10.02 o 0 8 1 55.27 62.28 3.43 o 2 8 1 1590.53 1659.10 25.39 o 4 8 1 166.76 186.42 6.81 o 6 8 1 42.20 45.35 3.32 o 8 8 1 302.28 360.71 8.79 o 10 8 1 699.65 667.85 16.09 o 12 8 1 130.81 124.75 8.17 o 14 8 1 108.17 106.20 7.96 o 16 8 1 132.22 158.83 9.71 o 18 8 1 10.83 12.52 9.12 o 20 8 1 23.06 19.40 10.01 o -19 9 1 194.34 216.76 18.38 o -17 9 1 315.02 355.11 35.39 o -15 9 1 556.56 628.41 20.44 o -13 9 1 1857.46 1851.67 39.39 o -11 9 1 3502.06 3580.47 85.79 o -9 9 1 2497.00 2460.60 47.19 o -7 9 1 5575.56 5625.78 124.57 o -5 9 1 67.99 86.95 6.28 o -3 9 1 5840.68 5809.95 79.27 o -1 9 1 2439.91 2396.56 57.42 o 1 9 1 4969.80 5159.74 82.73 o 3 9 1 2218.29 2148.57 33.24 o 5 9 1 2054.64 2108.30 41.29 o 7 9 1 27.06 31.37 4.84 o 9 9 1 1354.37 1440.23 30.80 o 11 9 1 3621.59 3683.83 80.04 o 13 9 1 1123.63 1245.71 29.91 o 15 9 1 2203.47 2284.80 55.25 o 17 9 1 802.05 908.21 28.44 o 19 9 1 226.37 271.69 16.01 o -18 10 1 3.60 -0.45 11.86 o -16 10 1 91.17 88.56 13.28 o -14 10 1 1045.97 1058.07 55.07 o -12 10 1 552.53 564.71 22.81 o -10 10 1 752.23 732.95 33.72 o -8 10 1 122.58 149.59 12.91 o -6 10 1 984.04 956.90 27.43 o -4 10 1 449.87 409.81 15.48 o -2 10 1 995.83 1046.11 27.92 o 0 10 1 510.22 590.47 18.49 o 2 10 1 2.87 6.39 5.58 o 4 10 1 602.99 681.72 21.04 o 6 10 1 175.88 226.20 12.59 o 8 10 1 72.43 81.09 9.72 o 10 10 1 290.50 353.83 27.69 o 12 10 1 281.87 263.11 16.09 o 14 10 1 309.61 318.57 18.70 o 16 10 1 63.13 61.10 13.04 o -15 11 1 150.34 181.61 16.12 o -13 11 1 253.58 296.81 17.77 o -11 11 1 650.08 686.04 25.42 o -9 11 1 2000.72 1854.23 48.28 o -7 11 1 352.09 357.38 16.46 o -5 11 1 1084.39 982.94 30.16 o -3 11 1 848.09 751.06 24.79 o -1 11 1 2800.87 2546.30 59.18 o 1 11 1 2570.00 2397.75 60.74 o 3 11 1 2489.06 2334.32 55.24 o 5 11 1 1071.68 1001.22 28.58 o 7 11 1 32.04 21.42 7.92 o 9 11 1 830.47 804.55 26.97 o 11 11 1 848.80 841.75 28.94 o 13 11 1 549.23 602.30 25.23 o 15 11 1 868.85 964.75 34.38 o -14 12 1 931.13 1040.52 35.36 o -12 12 1 944.73 1057.12 34.08 o -10 12 1 162.19 228.46 14.80 o -8 12 1 2766.92 2516.92 83.00 o -6 12 1 20.66 15.82 7.47 o -4 12 1 382.18 347.21 28.89 o -2 12 1 1259.60 1152.64 47.17 o 0 12 1 2429.63 2333.58 55.04 o 2 12 1 1574.25 1561.99 39.64 o 4 12 1 1381.59 1333.76 35.47 o 6 12 1 1459.53 1474.79 51.27 o 8 12 1 13.15 -0.83 7.93 o 10 12 1 1208.52 1241.37 36.81 o 12 12 1 652.82 678.12 26.77 o 14 12 1 438.38 462.67 23.26 o -11 13 1 44.42 55.80 17.37 o -9 13 1 310.27 290.09 16.76 o -7 13 1 106.99 88.84 10.47 o -5 13 1 127.08 124.51 10.55 o -3 13 1 37.59 47.81 8.06 o -1 13 1 105.10 91.10 8.96 o 1 13 1 267.71 256.94 13.74 o 3 13 1 1.46 4.01 7.26 o 5 13 1 119.53 104.05 10.18 o 7 13 1 30.20 26.58 8.72 o 9 13 1 25.33 46.77 16.71 o 11 13 1 2.48 6.12 9.63 o -8 14 1 980.39 1011.99 31.97 o -6 14 1 114.13 143.73 11.70 o -4 14 1 218.36 221.45 13.39 o -2 14 1 291.82 261.73 13.93 o 0 14 1 1065.46 960.05 27.83 o 2 14 1 657.26 654.41 22.00 o 4 14 1 448.04 441.73 18.38 o 6 14 1 288.62 308.00 16.21 o 8 14 1 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