#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:43:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181086 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216629.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_2216629_Fobs loop_ _publ_author_name 'Jin, Shouwen' 'Wang, Daqi' 'Sun, Ying' 'Guo, Ming' _publ_section_title ; Bis(7-amino-2,4-dimethyl-1,8-naphthyridine)dichloridonickel(II) methanol solvate ; _journal_coeditor_code LH2548 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3082 _journal_volume 63 _journal_year 2007 _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 94.337 _cell_angle_gamma 90.000 _cell_length_a 13.6094 _cell_length_b 15.3993 _cell_length_c 12.6325 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file lh2548Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060415a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.99 _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 26950.64 34895.32 927.58 o 4 0 0 1777.67 1895.85 75.89 o 6 0 0 13731.81 14644.79 349.85 o 8 0 0 8635.11 8300.69 242.26 o 10 0 0 4421.33 4394.21 177.28 o 12 0 0 769.23 820.76 163.12 o 14 0 0 864.99 830.16 243.11 o 16 0 0 485.32 569.05 132.21 o 1 1 0 56813.94 43654.16 2510.76 o 3 1 0 21051.79 20587.63 271.69 o 5 1 0 952.64 1151.14 45.79 o 7 1 0 14662.10 13652.29 241.86 o 9 1 0 6666.41 6848.71 158.38 o 11 1 0 1.83 16.50 42.99 o 13 1 0 191.58 174.32 59.30 o 15 1 0 680.95 617.71 86.79 o 0 2 0 18578.93 13363.75 430.38 o 2 2 0 3078.83 1700.81 65.73 o 4 2 0 8132.44 7686.22 148.85 o 6 2 0 318.67 260.99 34.58 o 8 2 0 6992.07 7308.89 159.25 o 10 2 0 412.09 401.01 55.47 o 12 2 0 1646.41 1610.46 99.89 o 14 2 0 31.82 49.88 60.20 o 16 2 0 93.68 137.13 74.80 o 1 3 0 2924.37 3939.90 294.32 o 3 3 0 140618.41 153872.36 3325.91 o 5 3 0 6684.14 7271.03 146.67 o 7 3 0 383.28 335.45 24.38 o 9 3 0 1571.37 1561.42 74.90 o 11 3 0 2577.95 2545.65 104.10 o 13 3 0 993.94 1120.26 109.36 o 15 3 0 42.77 -33.66 67.52 o 0 4 0 1509.67 1893.58 101.01 o 2 4 0 4208.67 3297.16 109.20 o 4 4 0 63795.11 64404.16 2083.20 o 6 4 0 23470.05 25772.06 405.28 o 8 4 0 967.46 1058.65 51.85 o 10 4 0 2911.40 2709.63 116.40 o 12 4 0 1702.47 1824.11 116.05 o 14 4 0 207.31 295.88 82.31 o 1 5 0 48.49 162.65 45.36 o 3 5 0 6161.93 6880.34 200.21 o 5 5 0 11846.31 12945.27 267.35 o 7 5 0 553.66 597.23 61.92 o 9 5 0 63.57 15.72 41.41 o 11 5 0 1979.55 2185.75 114.00 o 13 5 0 274.16 249.55 70.29 o 15 5 0 103.57 25.27 74.84 o 0 6 0 1284.66 1238.57 89.71 o 2 6 0 467.24 492.01 44.33 o 4 6 0 400.78 513.01 122.33 o 6 6 0 8565.83 8690.20 203.13 o 8 6 0 1337.92 1336.49 56.27 o 10 6 0 46.37 -14.04 45.91 o 12 6 0 123.15 98.34 59.76 o 14 6 0 162.38 21.26 64.30 o 1 7 0 6655.20 6897.26 201.67 o 3 7 0 2340.31 2625.71 250.40 o 5 7 0 4457.73 4753.22 136.37 o 7 7 0 10100.15 9945.04 233.72 o 9 7 0 2060.86 1922.40 101.08 o 11 7 0 17.09 -5.83 47.85 o 13 7 0 130.94 46.90 62.69 o 0 8 0 13302.47 13896.87 507.08 o 2 8 0 7715.29 7760.84 186.43 o 4 8 0 2557.71 2259.82 110.95 o 6 8 0 1356.64 1460.42 109.56 o 8 8 0 2827.94 2817.56 82.47 o 10 8 0 586.89 567.20 94.73 o 12 8 0 20.49 -21.56 58.56 o 14 8 0 192.54 130.38 107.44 o 1 9 0 3859.19 4353.59 319.26 o 3 9 0 697.85 642.32 84.83 o 5 9 0 81.75 3.13 45.51 o 7 9 0 312.06 248.94 52.71 o 9 9 0 62.22 117.93 51.88 o 11 9 0 2.14 0.79 50.40 o 13 9 0 3.96 44.67 83.19 o 0 10 0 63.86 20.86 53.17 o 2 10 0 670.36 630.43 82.50 o 4 10 0 260.98 168.35 48.15 o 6 10 0 28.86 -32.68 36.98 o 8 10 0 2.14 -12.82 36.03 o 10 10 0 180.28 114.30 61.10 o 12 10 0 162.73 161.72 84.61 o 1 11 0 3089.74 3096.01 138.97 o 3 11 0 1292.20 1467.67 116.30 o 5 11 0 694.04 693.56 104.13 o 7 11 0 63.10 74.49 39.40 o 9 11 0 15.42 -19.47 67.46 o 11 11 0 199.42 272.54 87.04 o 0 12 0 1417.81 1628.04 144.45 o 2 12 0 1288.39 1456.02 100.16 o 4 12 0 1379.07 1606.32 102.29 o 6 12 0 679.85 706.34 61.59 o 8 12 0 125.53 76.64 51.21 o 10 12 0 13.28 27.92 110.26 o 12 12 0 168.42 26.04 130.18 o 1 13 0 145.59 162.58 63.75 o 3 13 0 296.70 268.44 61.48 o 5 13 0 539.40 555.07 75.57 o 7 13 0 407.78 461.99 93.61 o 9 13 0 17.33 56.93 109.32 o 11 13 0 36.65 68.67 80.91 o 0 14 0 17.05 -63.21 62.03 o 2 14 0 59.18 40.37 40.97 o 4 14 0 32.31 59.89 50.98 o 6 14 0 134.09 72.14 54.79 o 8 14 0 3.90 62.11 57.74 o 10 14 0 13.04 71.13 168.76 o 1 15 0 219.33 115.54 61.18 o 3 15 0 121.58 169.41 62.02 o 5 15 0 99.36 94.92 61.44 o 7 15 0 4.18 8.64 56.59 o 9 15 0 140.83 -10.98 120.45 o 0 16 0 40.69 -19.76 88.77 o 2 16 0 445.87 346.59 115.70 o 4 16 0 490.36 486.73 86.30 o 6 16 0 41.99 79.00 67.14 o 1 17 0 146.58 200.83 88.54 o 3 17 0 346.56 436.13 114.05 o 5 17 0 111.35 94.95 73.72 o 0 18 0 105.10 -8.00 111.99 o 2 18 0 26.43 -1.59 89.22 o -15 1 1 117.27 9.33 64.78 o -13 1 1 547.66 571.91 73.15 o -11 1 1 3344.70 3260.56 118.24 o -9 1 1 4853.76 5088.48 206.37 o -7 1 1 1552.24 1710.95 63.86 o -5 1 1 2257.66 1782.67 44.25 o -3 1 1 5044.27 4926.85 114.59 o -1 1 1 3085.19 3250.44 159.22 o 1 1 1 57301.55 59189.25 1039.97 o 3 1 1 341.19 471.51 25.98 o 5 1 1 4748.44 4872.77 85.28 o 7 1 1 1389.96 1092.28 87.93 o 9 1 1 41.59 -15.06 30.10 o 11 1 1 497.42 514.92 79.03 o 13 1 1 377.08 332.58 88.33 o 15 1 1 148.70 125.38 68.32 o -16 2 1 203.81 51.55 112.23 o -14 2 1 999.69 886.09 88.70 o -12 2 1 1799.06 2091.46 100.82 o -10 2 1 2362.86 2368.69 103.61 o -8 2 1 8011.44 7630.12 141.45 o -6 2 1 7112.72 7911.22 130.69 o -4 2 1 611.51 668.29 78.15 o -2 2 1 48986.02 49185.31 842.04 o 0 2 1 13177.78 18604.40 708.38 o 2 2 1 3183.63 5039.62 212.06 o 4 2 1 5161.80 4634.15 155.39 o 6 2 1 1247.97 1184.02 38.94 o 8 2 1 5411.87 5341.89 131.31 o 10 2 1 749.89 736.41 66.89 o 12 2 1 206.31 178.45 61.49 o 14 2 1 602.34 589.32 81.36 o -15 3 1 475.45 375.26 89.25 o -13 3 1 552.91 600.48 85.60 o -11 3 1 25.86 -12.08 43.91 o -9 3 1 1071.45 1247.04 84.73 o -7 3 1 2075.52 1819.21 59.09 o -5 3 1 10653.71 11012.28 188.01 o -3 3 1 85283.46 88881.84 3965.59 o -1 3 1 6058.12 5324.92 113.83 o 1 3 1 540.30 2083.20 109.63 o 3 3 1 3343.30 3708.31 90.31 o 5 3 1 1275.07 1155.40 39.65 o 7 3 1 8922.81 8933.47 132.30 o 9 3 1 1791.67 1715.29 77.15 o 11 3 1 38.73 90.26 47.08 o 13 3 1 97.38 70.04 55.28 o 15 3 1 646.00 578.76 83.30 o -14 4 1 1.41 -87.24 58.16 o -12 4 1 79.50 56.27 56.25 o -10 4 1 117.59 132.47 51.47 o -8 4 1 125.88 118.53 28.86 o -6 4 1 3354.50 2884.44 92.43 o -4 4 1 128.26 72.00 25.35 o -2 4 1 380.20 486.19 67.68 o 0 4 1 16991.93 20108.96 589.31 o 2 4 1 7813.50 6935.75 147.49 o 4 4 1 5137.50 4690.61 115.59 o 6 4 1 4269.37 4452.37 105.56 o 8 4 1 1158.80 1179.72 54.32 o 10 4 1 99.31 43.49 43.12 o 12 4 1 58.46 8.64 48.30 o 14 4 1 169.09 140.79 89.19 o -15 5 1 65.60 7.07 87.89 o -13 5 1 144.78 54.65 61.60 o -11 5 1 991.84 1083.41 92.87 o -9 5 1 671.34 727.22 74.47 o -7 5 1 538.34 556.39 46.48 o -5 5 1 19049.54 18227.13 434.98 o -3 5 1 17759.42 18922.17 362.15 o -1 5 1 152.35 57.20 25.29 o 1 5 1 2763.15 2929.59 79.99 o 3 5 1 2065.42 2018.73 67.68 o 5 5 1 1300.11 1191.22 56.07 o 7 5 1 3.52 -33.51 28.03 o 9 5 1 245.06 216.06 50.55 o 11 5 1 1488.84 1735.55 155.88 o 13 5 1 152.90 132.37 66.98 o 15 5 1 75.10 134.65 81.07 o -14 6 1 33.70 25.68 66.88 o -12 6 1 1142.30 1286.25 118.97 o -10 6 1 1693.09 1667.34 98.46 o -8 6 1 1100.59 1204.18 75.83 o -6 6 1 20882.80 21833.79 360.37 o -4 6 1 16723.63 17984.54 356.58 o -2 6 1 3841.13 3434.75 121.03 o 0 6 1 3115.74 3053.39 131.67 o 2 6 1 2008.96 1967.71 80.82 o 4 6 1 12117.68 12044.75 339.21 o 6 6 1 1161.66 1303.81 64.07 o 8 6 1 158.99 122.99 27.53 o 10 6 1 1779.78 1778.36 101.07 o 12 6 1 2004.82 2139.68 120.77 o 14 6 1 421.99 416.37 86.91 o -13 7 1 315.23 333.07 84.16 o -11 7 1 1527.68 1716.67 109.93 o -9 7 1 2653.34 2466.83 125.40 o -7 7 1 1165.61 1322.38 82.93 o -5 7 1 903.52 581.93 57.22 o -3 7 1 9012.93 8157.47 197.60 o -1 7 1 88.78 97.43 29.01 o 1 7 1 1399.79 1232.61 77.33 o 3 7 1 22936.40 23916.53 949.77 o 5 7 1 2838.66 3222.48 118.96 o 7 7 1 230.07 295.18 41.82 o 9 7 1 343.49 366.60 62.93 o 11 7 1 2652.55 2671.15 161.94 o 13 7 1 390.47 355.71 102.37 o -14 8 1 34.49 0.57 92.03 o -12 8 1 409.53 411.19 77.38 o -10 8 1 942.37 905.43 87.99 o -8 8 1 1172.97 977.79 69.55 o -6 8 1 1099.82 1294.44 133.28 o -4 8 1 658.37 731.04 100.55 o -2 8 1 171.02 168.65 33.56 o 0 8 1 300.24 205.97 34.53 o 2 8 1 2514.12 2980.54 145.09 o 4 8 1 1636.97 1462.68 94.75 o 6 8 1 186.71 215.83 42.39 o 8 8 1 451.98 440.84 60.39 o 10 8 1 346.21 331.71 66.85 o 12 8 1 51.81 37.80 78.45 o 14 8 1 100.33 68.22 96.78 o -13 9 1 37.59 -31.22 74.42 o -11 9 1 0.67 3.79 51.82 o -9 9 1 2575.09 2498.37 115.53 o -7 9 1 5323.09 5349.17 204.69 o -5 9 1 79.44 87.10 37.45 o -3 9 1 9.97 18.76 27.48 o -1 9 1 3170.98 2974.28 103.65 o 1 9 1 6015.17 5953.29 157.67 o 3 9 1 367.11 492.18 61.89 o 5 9 1 36.44 77.43 40.65 o 7 9 1 1999.22 2164.92 98.00 o 9 9 1 694.99 721.23 125.23 o 11 9 1 55.58 -42.97 64.62 o 13 9 1 153.36 30.12 82.85 o -12 10 1 154.39 213.65 92.29 o -10 10 1 1417.98 1351.74 107.86 o -8 10 1 3232.16 3090.44 175.57 o -6 10 1 2015.89 1811.30 130.38 o -4 10 1 19.27 -42.78 30.42 o -2 10 1 1556.10 1488.16 77.98 o 0 10 1 14919.06 15449.60 331.33 o 2 10 1 4030.31 4078.16 130.67 o 4 10 1 30.57 19.44 30.76 o 6 10 1 1719.71 1683.52 90.86 o 8 10 1 2696.85 2751.12 98.33 o 10 10 1 206.21 135.29 78.68 o 12 10 1 18.92 81.82 79.10 o -11 11 1 14.43 62.63 76.57 o -9 11 1 781.51 815.37 102.34 o -7 11 1 3691.00 3615.06 155.91 o -5 11 1 5.26 -1.02 38.09 o -3 11 1 39.48 20.16 48.22 o -1 11 1 5647.23 6011.41 173.23 o 1 11 1 4100.45 4022.36 132.66 o 3 11 1 36.01 -11.97 32.28 o 5 11 1 72.88 111.39 41.69 o 7 11 1 1418.20 1802.68 100.54 o 9 11 1 289.51 375.44 95.38 o 11 11 1 22.21 -38.53 100.85 o -12 12 1 422.61 457.34 169.23 o -10 12 1 145.68 122.96 116.85 o -8 12 1 647.41 502.36 75.85 o -6 12 1 823.47 814.15 77.67 o -4 12 1 630.41 589.85 72.70 o -2 12 1 116.32 91.01 46.74 o 0 12 1 894.69 1103.28 86.66 o 2 12 1 8.40 -53.30 35.53 o 4 12 1 529.09 413.33 79.59 o 6 12 1 30.01 37.96 61.36 o 8 12 1 123.02 96.79 53.30 o 10 12 1 98.91 176.11 80.03 o 12 12 1 29.33 107.47 90.98 o -11 13 1 824.41 845.22 199.51 o -9 13 1 1.85 91.44 107.12 o -7 13 1 0.53 -33.02 49.00 o -5 13 1 783.49 911.29 99.93 o -3 13 1 2142.07 2162.99 108.86 o -1 13 1 580.54 664.02 77.64 o 1 13 1 1.06 15.67 43.53 o 3 13 1 1370.21 1609.62 140.12 o 5 13 1 992.82 885.60 109.62 o 7 13 1 8.85 8.34 49.75 o 9 13 1 17.16 21.64 120.77 o 11 13 1 298.68 356.31 111.01 o -10 14 1 459.02 494.20 167.82 o -8 14 1 1.67 -18.24 51.75 o -6 14 1 810.83 610.54 152.22 o -4 14 1 4589.08 5082.56 417.83 o -2 14 1 601.64 798.90 141.21 o 0 14 1 3.25 -23.46 44.88 o 2 14 1 697.91 717.86 108.47 o 4 14 1 1616.74 1709.86 209.72 o 6 14 1 236.85 179.59 61.60 o 8 14 1 17.07 58.95 59.06 o 10 14 1 204.72 265.65 98.96 o -9 15 1 39.46 125.94 120.45 o -7 15 1 48.11 5.54 80.88 o -5 15 1 1004.26 1066.95 133.02 o -3 15 1 2052.94 2260.25 125.21 o -1 15 1 31.69 -60.45 56.91 o 1 15 1 66.18 17.74 62.37 o 3 15 1 760.76 757.91 113.46 o 5 15 1 347.44 472.27 83.64 o 7 15 1 6.60 -45.24 58.98 o 9 15 1 50.14 -16.78 127.67 o -6 16 1 8.57 12.12 61.94 o -4 16 1 97.36 146.19 88.00 o -2 16 1 59.36 -23.68 98.65 o 0 16 1 153.64 88.53 149.71 o 2 16 1 43.06 -23.78 55.97 o 4 16 1 203.88 183.04 71.43 o 6 16 1 4.42 -35.62 63.67 o -5 17 1 9.09 -70.23 68.01 o -3 17 1 46.43 84.02 82.30 o -1 17 1 422.18 502.80 106.97 o 1 17 1 17.91 -14.86 61.97 o 3 17 1 6.73 -40.23 59.53 o 5 17 1 0.73 -61.75 62.80 o -2 18 1 210.98 182.11 96.12 o 0 18 1 600.62 901.32 141.70 o 2 18 1 2.17 -9.52 87.98 o -16 0 2 570.07 482.28 176.29 o -14 0 2 612.47 704.17 113.15 o -12 0 2 9.32 -83.46 63.54 o -10 0 2 786.91 898.80 124.06 o -8 0 2 10021.88 10272.36 209.50 o -6 0 2 13884.46 13567.65 254.69 o -4 0 2 3175.83 3197.53 78.60 o -2 0 2 6524.71 7358.41 176.35 o 0 0 2 5692.39 10009.02 222.69 o 2 0 2 4522.55 8421.43 321.33 o 4 0 2 9.30 -7.20 16.66 o 6 0 2 8496.75 8653.73 177.16 o 8 0 2 8439.59 8816.76 259.99 o 10 0 2 32.70 46.61 57.18 o 12 0 2 351.89 200.00 80.74 o 14 0 2 1955.91 2248.52 255.66 o -15 1 2 812.46 860.86 92.15 o -13 1 2 178.33 125.53 54.39 o -11 1 2 66.14 31.72 42.95 o -9 1 2 2550.40 2399.80 86.19 o -7 1 2 7302.41 7250.75 111.22 o -5 1 2 7.73 8.61 13.23 o -3 1 2 936.78 1397.20 50.13 o -1 1 2 8253.18 8984.24 145.22 o 1 1 2 2954.39 1476.03 71.99 o 3 1 2 1809.66 2692.43 64.06 o 5 1 2 2983.59 2921.13 78.02 o 7 1 2 7666.88 6810.40 120.09 o 9 1 2 1390.41 1380.77 73.18 o 11 1 2 9.46 -47.58 40.58 o 13 1 2 367.04 348.09 67.43 o 15 1 2 988.95 1011.24 151.43 o -16 2 2 287.14 355.73 109.04 o -14 2 2 338.02 193.80 104.89 o -12 2 2 398.62 357.47 67.90 o -10 2 2 636.84 649.02 72.24 o -8 2 2 1726.65 1556.83 57.89 o -6 2 2 47.15 44.31 16.43 o -4 2 2 2044.34 1840.77 43.55 o -2 2 2 4220.44 5253.31 155.37 o 0 2 2 5671.30 8625.28 177.77 o 2 2 2 81.67 372.36 45.06 o 4 2 2 2446.84 2187.86 52.16 o 6 2 2 1266.02 1234.16 42.68 o 8 2 2 2046.79 2033.09 84.65 o 10 2 2 373.18 364.95 74.36 o 12 2 2 479.47 579.95 71.92 o 14 2 2 148.30 58.09 62.07 o -15 3 2 78.55 -2.81 84.17 o -13 3 2 580.34 610.86 112.02 o -11 3 2 2450.96 2486.26 116.13 o -9 3 2 340.54 324.96 53.28 o -7 3 2 90.52 41.45 22.88 o -5 3 2 96.30 20.72 18.22 o -3 3 2 2855.65 2893.08 80.54 o -1 3 2 1504.71 1125.58 36.84 o 1 3 2 663.51 599.59 42.84 o 3 3 2 11602.71 12773.45 210.17 o 5 3 2 3631.56 3543.72 75.81 o 7 3 2 918.00 1048.40 73.85 o 9 3 2 750.43 882.94 67.91 o 11 3 2 3482.64 3476.79 123.05 o 13 3 2 293.98 139.36 58.57 o 15 3 2 32.63 -70.21 66.75 o -14 4 2 435.11 340.17 196.44 o -12 4 2 2428.44 2454.31 121.14 o -10 4 2 1573.75 1672.44 90.60 o -8 4 2 204.93 170.15 33.18 o -6 4 2 227.94 143.98 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