#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:41:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181079 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/59/2215985.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_2215985_Fobs loop_ _publ_author_name 'Braverman, Maxwell A.' 'LaDuca, Robert L.' _publ_section_title ; catena-Poly[[bis(di-4-pyridylamine-\kN)(terephthalato-\k^2^O,O')nickel(II)]-\m-di-4-pyridylamine-\k^2^N:N'] ; _journal_coeditor_code HG2318 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2780 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.281 _cell_angle_gamma 90.000 _cell_length_a 17.0250 _cell_length_b 11.0481 _cell_length_c 18.7363 _exptl_crystal_F_000 1524.00 _reflns_d_resolution_high 0.7460 _cod_data_source_file hg2318Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mono in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 422.81 _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+1/2, -z+1/2' '-x, -y, -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 2172.60 1666.59 46.76 o 4 0 0 178768.33 173048.08 1350.45 o 6 0 0 14695.24 13301.36 173.92 o 8 0 0 9709.31 10043.04 162.08 o 10 0 0 6131.71 5430.53 128.47 o 12 0 0 88.68 -73.81 73.81 o 14 0 0 2806.24 2717.39 177.06 o 16 0 0 1838.48 1841.95 227.96 o 18 0 0 721.32 586.66 195.21 o 20 0 0 9.28 -106.20 197.73 o 1 1 0 4582.03 4126.26 51.02 o 2 1 0 25748.97 24575.44 203.72 o 3 1 0 881.46 956.96 27.76 o 4 1 0 10134.77 9845.97 113.18 o 5 1 0 25842.16 23811.98 201.05 o 6 1 0 8382.81 7725.29 86.23 o 7 1 0 1124.22 1409.47 53.41 o 8 1 0 15470.93 15204.71 146.22 o 9 1 0 8250.86 7968.87 103.94 o 10 1 0 3740.05 3679.15 80.55 o 11 1 0 1549.25 1669.24 75.36 o 12 1 0 619.22 668.96 66.28 o 13 1 0 432.50 589.09 113.09 o 14 1 0 276.19 307.95 76.71 o 15 1 0 1573.61 1566.45 130.57 o 16 1 0 1751.02 1647.96 150.88 o 17 1 0 23.77 127.77 121.06 o 18 1 0 2.37 -16.52 116.53 o 19 1 0 817.20 870.80 149.56 o 20 1 0 126.87 -6.41 143.00 o 21 1 0 0.00 245.52 298.35 o 0 2 0 27428.05 23354.42 544.32 o 1 2 0 18677.35 18353.09 131.47 o 2 2 0 2106.00 1807.69 37.36 o 3 2 0 11673.34 10922.70 105.64 o 4 2 0 3062.95 2813.78 50.05 o 5 2 0 253.94 324.87 23.68 o 6 2 0 77.72 -2.97 22.74 o 7 2 0 23853.48 22672.54 209.55 o 8 2 0 2094.62 2266.01 63.93 o 9 2 0 58.31 50.85 34.48 o 10 2 0 41.56 69.23 39.18 o 11 2 0 4814.32 4708.07 95.62 o 12 2 0 410.05 426.85 63.26 o 13 2 0 3037.82 2835.81 126.78 o 14 2 0 18.33 -58.81 71.30 o 15 2 0 72.11 99.07 79.19 o 16 2 0 0.62 16.40 132.60 o 17 2 0 3929.25 3778.32 184.04 o 18 2 0 10.93 -0.46 110.65 o 19 2 0 6.70 224.21 134.08 o 20 2 0 30.89 -141.45 141.45 o 21 2 0 784.09 567.92 332.05 o 1 3 0 32068.73 31155.34 273.30 o 2 3 0 162.46 270.13 22.42 o 3 3 0 1924.61 1897.08 47.23 o 4 3 0 1369.97 1207.83 40.59 o 5 3 0 3032.71 2969.45 79.47 o 6 3 0 1215.36 1248.50 45.24 o 7 3 0 2175.33 1919.30 52.83 o 8 3 0 4268.99 4035.11 81.17 o 9 3 0 3981.31 3566.74 112.96 o 10 3 0 358.78 329.64 69.68 o 11 3 0 417.55 522.60 63.78 o 12 3 0 108.09 113.80 51.96 o 13 3 0 1108.80 1087.87 104.78 o 14 3 0 1999.38 2218.39 178.30 o 15 3 0 1021.38 1338.45 138.07 o 16 3 0 4.60 38.77 91.07 o 17 3 0 5.83 56.95 98.23 o 18 3 0 93.23 82.78 110.61 o 19 3 0 249.17 236.18 137.27 o 20 3 0 23.09 15.55 148.16 o 0 4 0 6261.27 5443.09 104.25 o 1 4 0 795.33 968.54 35.86 o 2 4 0 2826.33 2821.46 53.36 o 3 4 0 83.15 150.23 23.18 o 4 4 0 206.29 144.61 27.90 o 5 4 0 463.37 710.77 42.38 o 6 4 0 1753.50 1867.68 55.98 o 7 4 0 2988.32 3051.86 69.88 o 8 4 0 166.78 141.82 48.71 o 9 4 0 192.03 227.46 52.20 o 10 4 0 4130.01 4172.82 114.85 o 11 4 0 543.73 567.65 69.17 o 12 4 0 1502.48 1585.26 94.65 o 13 4 0 95.60 -15.08 60.23 o 14 4 0 2409.77 2525.49 144.02 o 15 4 0 141.30 36.84 103.06 o 16 4 0 5.27 -99.33 99.33 o 17 4 0 566.80 518.16 113.31 o 18 4 0 767.23 1049.69 150.46 o 19 4 0 4.39 85.41 125.13 o 20 4 0 67.29 562.48 300.46 o 1 5 0 1067.38 1130.11 43.43 o 2 5 0 4821.01 4575.66 74.65 o 3 5 0 2.50 -22.92 22.92 o 4 5 0 54.64 49.21 24.31 o 5 5 0 21.00 -1.53 30.97 o 6 5 0 5101.11 5035.99 95.36 o 7 5 0 87.98 8.85 35.87 o 8 5 0 3297.34 2898.43 93.36 o 9 5 0 22.67 -45.67 45.67 o 10 5 0 3391.61 3285.06 108.90 o 11 5 0 293.49 228.59 61.15 o 12 5 0 343.87 309.44 70.85 o 13 5 0 159.01 183.04 72.76 o 14 5 0 946.07 1071.56 112.56 o 15 5 0 75.03 85.82 88.64 o 16 5 0 193.53 81.14 101.32 o 17 5 0 10.16 -107.40 107.40 o 18 5 0 2.25 -121.56 121.56 o 19 5 0 109.68 309.82 165.82 o 20 5 0 6.21 198.22 417.87 o 0 6 0 18403.29 17380.26 299.29 o 1 6 0 6892.52 6492.74 93.13 o 2 6 0 827.11 901.99 48.04 o 3 6 0 1168.68 1242.04 52.98 o 4 6 0 5128.77 5097.33 85.54 o 5 6 0 1590.37 1804.95 71.32 o 6 6 0 689.52 730.98 55.91 o 7 6 0 2844.12 2697.08 93.69 o 8 6 0 697.54 935.75 77.45 o 9 6 0 121.11 120.92 55.36 o 10 6 0 897.45 1057.81 93.77 o 11 6 0 3346.79 3236.68 120.43 o 12 6 0 12.47 -8.12 63.15 o 13 6 0 38.93 136.53 71.99 o 14 6 0 2007.98 2280.89 138.19 o 15 6 0 2013.95 1806.07 148.84 o 16 6 0 0.89 116.47 105.60 o 17 6 0 313.19 411.19 121.30 o 18 6 0 740.36 862.54 173.37 o 19 6 0 195.57 1140.75 361.53 o 1 7 0 4044.28 3736.41 76.72 o 2 7 0 1469.22 1745.85 63.33 o 3 7 0 2497.80 2373.99 66.33 o 4 7 0 1146.13 1352.65 65.25 o 5 7 0 2047.44 2079.47 80.38 o 6 7 0 1415.70 1545.28 73.78 o 7 7 0 24.78 25.39 48.06 o 8 7 0 2952.95 2929.29 110.48 o 9 7 0 5136.76 4917.06 137.37 o 10 7 0 19.30 45.13 61.23 o 11 7 0 107.58 64.09 65.49 o 12 7 0 2438.36 2836.84 141.59 o 13 7 0 1423.16 1389.81 114.23 o 14 7 0 29.27 70.89 90.83 o 15 7 0 798.77 783.06 126.60 o 16 7 0 39.78 -65.91 130.03 o 17 7 0 1001.28 919.79 171.66 o 18 7 0 35.04 89.61 157.45 o 0 8 0 7905.18 7067.83 141.25 o 1 8 0 11482.08 10470.37 138.38 o 2 8 0 3.66 28.98 37.34 o 3 8 0 7555.50 6984.40 131.34 o 4 8 0 2228.87 2380.26 88.55 o 5 8 0 683.27 628.11 62.33 o 6 8 0 222.67 210.79 60.03 o 7 8 0 10635.26 9470.45 184.32 o 8 8 0 2109.44 2264.00 115.59 o 9 8 0 150.71 123.85 66.55 o 10 8 0 103.12 76.53 74.67 o 11 8 0 1217.09 1378.87 128.69 o 12 8 0 64.55 38.42 91.61 o 13 8 0 218.08 105.31 98.44 o 14 8 0 40.84 63.61 103.81 o 15 8 0 3.24 181.27 111.14 o 16 8 0 416.15 303.91 148.47 o 17 8 0 674.83 737.43 201.76 o 1 9 0 2087.66 2236.21 88.70 o 2 9 0 1839.57 2057.08 92.72 o 3 9 0 74.91 1.21 47.54 o 4 9 0 1991.21 2009.89 104.59 o 5 9 0 3241.13 2912.03 108.08 o 6 9 0 1990.05 2298.54 131.86 o 7 9 0 266.95 290.39 81.86 o 8 9 0 4749.11 4413.13 154.93 o 9 9 0 1467.46 1581.40 127.55 o 10 9 0 1095.20 1239.68 121.68 o 11 9 0 295.69 302.08 97.58 o 12 9 0 1626.57 1557.50 167.08 o 13 9 0 29.05 117.18 106.82 o 14 9 0 399.75 308.16 118.72 o 15 9 0 292.29 538.66 153.08 o 16 9 0 1970.30 1966.54 254.01 o 0 10 0 24577.21 21461.27 427.97 o 1 10 0 275.25 331.73 63.56 o 2 10 0 98.33 70.27 70.56 o 3 10 0 0.54 -40.08 56.57 o 4 10 0 4009.18 3731.77 125.69 o 5 10 0 67.23 24.40 74.60 o 6 10 0 465.64 639.54 93.24 o 7 10 0 77.34 74.62 77.74 o 8 10 0 2667.26 2972.95 163.45 o 9 10 0 17.09 -88.56 88.56 o 10 10 0 942.87 1216.28 129.83 o 11 10 0 76.85 82.49 104.30 o 12 10 0 12.84 -69.21 105.28 o 13 10 0 38.13 18.84 116.73 o 14 10 0 1006.60 1380.04 191.04 o 15 10 0 1.09 -192.57 192.57 o 1 11 0 544.97 460.96 131.25 o 2 11 0 6428.95 5959.99 201.53 o 3 11 0 163.14 144.32 81.89 o 4 11 0 41.73 147.12 98.04 o 5 11 0 2468.04 2621.99 168.07 o 6 11 0 2037.79 1923.47 160.67 o 7 11 0 219.90 134.44 115.75 o 8 11 0 1802.68 1872.48 146.86 o 9 11 0 1047.25 1034.32 132.68 o 10 11 0 99.82 216.37 107.32 o 11 11 0 991.76 856.77 139.09 o 12 11 0 790.68 698.20 141.36 o 13 11 0 143.82 83.79 137.68 o 14 11 0 87.78 13.01 183.81 o 0 12 0 3.80 -128.26 142.70 o 1 12 0 2341.23 2311.15 153.34 o 2 12 0 36.79 18.44 90.87 o 3 12 0 2620.81 2799.54 182.29 o 4 12 0 180.62 24.69 182.25 o 5 12 0 20.34 -30.42 106.66 o 6 12 0 0.23 -108.87 108.87 o 7 12 0 2207.83 2180.83 180.82 o 8 12 0 38.17 -121.63 121.63 o 9 12 0 105.26 133.22 127.39 o 10 12 0 67.91 -107.26 185.83 o 11 12 0 657.22 451.28 194.85 o 12 12 0 9.49 -191.14 242.01 o 1 13 0 2681.94 2795.76 195.54 o 2 13 0 41.53 193.09 105.98 o 3 13 0 380.08 276.48 130.71 o 4 13 0 29.80 27.65 139.81 o 5 13 0 1232.70 1097.18 182.63 o 6 13 0 81.37 205.21 131.23 o 7 13 0 166.85 269.63 184.11 o 8 13 0 219.28 137.27 143.89 o 9 13 0 1565.13 1941.33 236.47 o 10 13 0 227.04 293.73 201.40 o 0 14 0 160.31 -84.40 200.58 o 1 14 0 51.42 167.21 143.45 o 2 14 0 26.26 200.08 164.88 o 3 14 0 22.09 89.66 132.98 o 4 14 0 290.58 265.19 225.20 o 5 14 0 71.80 -205.16 205.16 o 6 14 0 189.39 281.70 215.62 o -21 0 1 2164.10 3000.53 443.49 o -19 0 1 58.84 132.48 255.88 o -17 0 1 2320.52 2590.19 255.62 o -15 0 1 473.97 510.71 156.27 o -13 0 1 3892.37 3448.41 162.43 o -11 0 1 5723.29 5639.61 182.53 o -9 0 1 597.87 725.63 66.86 o -7 0 1 53281.77 52350.76 515.67 o -5 0 1 3409.62 3400.97 78.27 o -3 0 1 28429.65 29081.09 264.37 o -1 0 1 2912.77 2203.23 68.27 o 1 0 1 10680.83 9782.52 114.49 o 3 0 1 15948.55 13746.16 197.71 o 5 0 1 436.40 720.97 47.95 o 7 0 1 36135.24 34335.61 359.85 o 9 0 1 10565.76 10857.25 183.19 o 11 0 1 3158.89 3135.20 160.69 o 13 0 1 2987.08 3232.25 285.04 o 15 0 1 80.02 28.89 130.47 o 17 0 1 285.65 142.40 165.46 o 19 0 1 35.39 -184.89 184.89 o -21 1 1 123.43 -30.10 199.24 o -20 1 1 104.97 175.03 136.35 o -19 1 1 1007.15 932.10 158.39 o -18 1 1 2234.47 2150.21 178.62 o -17 1 1 504.17 417.46 112.49 o -16 1 1 3076.79 3061.40 162.50 o -15 1 1 3158.15 3111.67 148.36 o -14 1 1 1337.57 1880.30 122.60 o -13 1 1 2244.14 2278.35 107.56 o -12 1 1 5549.33 4779.54 124.90 o -11 1 1 5467.24 5224.11 107.61 o -10 1 1 728.83 730.45 55.88 o -9 1 1 125.13 47.92 31.98 o -8 1 1 6111.35 5707.51 94.85 o -7 1 1 630.80 862.51 45.80 o -6 1 1 14272.57 14191.90 143.70 o -5 1 1 93.65 93.78 22.46 o -4 1 1 68.94 49.50 18.31 o -3 1 1 932.76 925.94 27.21 o -2 1 1 192.14 456.97 23.77 o -1 1 1 2392.21 2268.94 27.35 o 0 1 1 748.78 709.00 15.68 o 1 1 1 5878.29 5241.49 52.58 o 2 1 1 5249.79 5034.32 60.48 o 3 1 1 193.72 239.54 20.43 o 4 1 1 4135.50 4011.01 61.51 o 5 1 1 22209.96 20311.47 160.43 o 6 1 1 1359.56 1285.54 61.57 o 7 1 1 981.02 1146.41 41.97 o 8 1 1 1288.99 1264.79 68.73 o 9 1 1 2686.92 2597.28 64.87 o 10 1 1 53.45 133.24 41.64 o 11 1 1 2239.81 2214.38 140.66 o 12 1 1 2394.30 2342.70 103.06 o 13 1 1 6679.38 5834.66 164.67 o 14 1 1 1457.92 1473.87 115.65 o 15 1 1 78.77 8.50 72.34 o 16 1 1 3460.31 3508.95 201.13 o 17 1 1 554.82 650.91 125.11 o 18 1 1 9.44 -142.20 167.78 o 19 1 1 8.57 -130.87 130.87 o 20 1 1 31.91 190.23 150.80 o -21 2 1 21.77 179.19 263.78 o -20 2 1 1548.36 1392.20 179.68 o -19 2 1 54.18 89.53 124.64 o -18 2 1 167.92 91.83 116.73 o -17 2 1 637.86 522.45 112.63 o -16 2 1 1629.49 1751.16 134.48 o -15 2 1 9.26 -2.91 69.21 o -14 2 1 4150.54 3750.88 142.97 o -13 2 1 1598.97 1876.51 120.12 o -12 2 1 133.95 156.24 54.51 o -11 2 1 1696.24 1983.64 79.33 o -10 2 1 5390.03 4806.96 100.02 o -9 2 1 60.24 80.56 46.89 o -8 2 1 8875.29 8739.89 122.18 o -7 2 1 957.86 1074.76 48.89 o -6 2 1 2812.10 2406.69 55.93 o -5 2 1 419.66 528.37 32.41 o -4 2 1 770.39 864.07 55.42 o -3 2 1 179.15 348.63 20.91 o -2 2 1 9459.45 8916.82 82.57 o -1 2 1 12156.69 10318.14 81.74 o 0 2 1 28479.40 27294.24 231.05 o 1 2 1 182.11 216.59 16.72 o 2 2 1 39844.97 38637.97 264.92 o 3 2 1 4906.12 5483.50 68.35 o 4 2 1 3441.86 2810.41 47.56 o 5 2 1 267.14 315.89 24.81 o 6 2 1 986.79 955.35 52.21 o 7 2 1 2837.20 2677.70 53.62 o 8 2 1 2160.53 1917.51 48.06 o 9 2 1 26.01 45.59 38.04 o 10 2 1 1988.46 1879.10 75.21 o 11 2 1 2674.68 2463.18 157.04 o 12 2 1 258.67 252.44 70.58 o 13 2 1 71.22 109.41 80.16 o 14 2 1 1903.60 1729.97 126.87 o 15 2 1 3952.31 3458.98 156.22 o 16 2 1 131.63 215.20 91.44 o 17 2 1 67.28 -34.61 211.79 o 18 2 1 740.34 673.36 142.89 o 19 2 1 14.76 58.63 153.05 o 20 2 1 272.66 396.46 174.51 o -21 3 1 12.42 -172.69 272.03 o -20 3 1 36.26 -141.97 141.97 o -19 3 1 46.25 55.03 120.78 o -18 3 1 543.93 508.11 123.22 o -17 3 1 454.57 360.81 109.45 o -16 3 1 1043.68 974.65 124.61 o -15 3 1 1297.66 1402.50 109.94 o -14 3 1 1309.74 1313.80 131.85 o -13 3 1 5.67 91.88 68.66 o -12 3 1 81.44 109.63 56.78 o -11 3 1 231.52 257.10 56.54 o -10 3 1 173.95 132.76 47.17 o -9 3 1 127.92 94.72 35.95 o -8 3 1 5815.51 5622.68 146.23 o -7 3 1 1188.00 1373.23 60.87 o -6 3 1 1929.00 1689.30 45.96 o -5 3 1 58.02 87.42 24.06 o -4 3 1 257.61 337.75 23.63 o -3 3 1 0.35 -15.93 15.93 o -2 3 1 7647.22 7964.69 105.40 o -1 3 1 1667.81 1703.20 43.03 o 0 3 1 316.62 338.50 24.90 o 1 3 1 328.73 559.63 28.17 o 2 3 1 86.71 24.81 16.90 o 3 3 1 1070.18 1101.29 38.86 o 4 3 1 19.35 49.42 22.08 o 5 3 1 192.59 280.06 29.96 o 6 3 1 11367.75 10502.72 125.21 o 7 3 1 510.66 684.14 35.11 o 8 3 1 4101.56 4142.51 66.66 o 9 3 1 84.50 126.67 43.78 o 10 3 1 1649.20 1717.98 90.41 o 11 3 1 87.26 77.18 52.25 o 12 3 1 875.57 1076.52 83.81 o 13 3 1 245.17 221.97 79.78 o 14 3 1 64.24 30.92 75.16 o 15 3 1 202.60 167.53 86.04 o 16 3 1 1593.68 1662.12 185.38 o 17 3 1 161.04 125.72 100.21 o 18 3 1 346.62 190.82 112.67 o 19 3 1 80.58 177.13 149.07 o 20 3 1 686.92 548.44 311.51 o -20 4 1 173.51 164.64 181.57 o -19 4 1 33.85 149.65 122.82 o -18 4 1 6.66 36.13 110.15 o -17 4 1 2302.91 2498.39 164.67 o -16 4 1 129.48 121.78 97.03 o -15 4 1 1375.32 1351.82 134.27 o -14 4 1 170.52 192.18 80.36 o -13 4 1 4273.07 3685.68 123.77 o -12 4 1 433.74 435.32 69.10 o -11 4 1 1526.05 1453.51 91.70 o -10 4 1 77.60 78.37 49.84 o -9 4 1 136.01 226.41 48.88 o -8 4 1 125.18 138.97 42.56 o -7 4 1 340.73 354.76 36.28 o -6 4 1 875.90 1174.34 54.70 o -5 4 1 1813.95 1592.65 50.34 o -4 4 1 113.73 45.94 20.32 o -3 4 1 23.14 36.85 24.21 o -2 4 1 8.25 3.58 19.98 o -1 4 1 775.60 818.52 40.61 o 0 4 1 3588.18 3209.67 57.15 o 1 4 1 21.89 37.13 20.25 o 2 4 1 406.39 506.54 30.89 o 3 4 1 11.15 50.81 21.96 o 4 4 1 107.61 107.87 24.92 o 5 4 1 249.71 451.42 36.19 o 6 4 1 113.72 151.21 37.15 o 7 4 1 1833.52 1870.65 63.93 o 8 4 1 83.73 37.71 42.17 o 9 4 1 189.38 178.01 50.58 o 10 4 1 911.81 1132.95 82.47 o 11 4 1 858.24 916.77 78.74 o 12 4 1 374.85 363.62 69.25 o 13 4 1 1307.24 1458.49 102.30 o 14 4 1 2148.78 2313.49 184.79 o 15 4 1 1319.30 1221.34 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