#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203656.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_2203656_Fobs loop_ _publ_author_name 'Adams, Harry' 'Shan, N.' 'Thomas, J.' _publ_section_title ; Hydrogen bonding in thiacrown complexes: chlorobis(nicotinamide-\kN)(1,4,7-trithiacyclononane-\k^3^S)ruthenium(II) hexafluorophosphate monohydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m662 _journal_page_last m663 _journal_volume 60 _journal_year 2004 _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 101.483 _cell_angle_gamma 90.000 _cell_length_a 12.9575 _cell_length_b 9.8190 _cell_length_c 20.9741 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file su6086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' iaj333m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.88 _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 0 709.16 555.58 14.29 o 2 0 0 11832.18 11474.18 127.94 o 3 0 0 56357.80 60142.36 612.27 o 4 0 0 11.33 37.28 12.00 o 5 0 0 55473.59 60603.95 629.32 o 6 0 0 12459.90 12285.22 158.88 o 7 0 0 5728.01 5617.76 93.35 o 8 0 0 1328.50 1456.20 46.86 o 9 0 0 426.09 408.95 63.84 o 10 0 0 500.38 423.55 53.62 o 11 0 0 8800.38 8439.48 178.42 o 12 0 0 548.25 549.61 82.48 o 13 0 0 249.03 151.76 73.64 o 14 0 0 114.80 -5.19 72.72 o 15 0 0 178.02 24.20 77.95 o 16 0 0 715.73 603.96 228.30 o 1 1 0 58887.43 66692.11 547.09 o 2 1 0 1219.34 1021.05 15.54 o 3 1 0 146.27 315.75 17.43 o 4 1 0 19291.72 19598.41 155.64 o 5 1 0 469.49 688.26 23.52 o 6 1 0 21454.81 21107.07 174.86 o 7 1 0 6458.33 7209.59 78.25 o 8 1 0 870.93 997.97 45.39 o 9 1 0 26.11 -6.15 20.65 o 10 1 0 252.24 235.81 30.00 o 11 1 0 6362.03 6096.62 119.83 o 12 1 0 2019.50 2053.14 76.65 o 13 1 0 1263.33 1265.63 68.32 o 14 1 0 163.10 127.47 52.73 o 15 1 0 10.35 88.12 54.12 o 16 1 0 956.63 978.76 96.59 o 0 2 0 20.48 68.98 8.52 o 1 2 0 10635.81 12708.87 99.34 o 2 2 0 5549.11 6792.56 71.10 o 3 2 0 113.29 149.55 9.56 o 4 2 0 1.47 3.71 7.97 o 5 2 0 18079.62 17952.88 148.47 o 6 2 0 2488.64 2396.36 36.92 o 7 2 0 7736.96 8331.99 86.45 o 8 2 0 5347.56 5247.34 74.44 o 9 2 0 3023.44 2903.27 63.67 o 10 2 0 1873.84 1647.23 76.24 o 11 2 0 1817.76 1977.78 70.65 o 12 2 0 8122.26 7683.06 142.79 o 13 2 0 2253.83 2220.25 116.95 o 14 2 0 1069.69 1158.91 70.27 o 15 2 0 1579.16 1290.57 89.38 o 16 2 0 74.99 30.03 103.90 o 1 3 0 6.86 43.78 12.43 o 2 3 0 5497.99 5304.74 53.45 o 3 3 0 1641.09 1424.40 27.83 o 4 3 0 768.04 723.99 22.15 o 5 3 0 1336.59 1259.11 25.88 o 6 3 0 4671.43 4586.85 74.57 o 7 3 0 1271.19 1405.55 57.38 o 8 3 0 3684.71 4010.73 73.08 o 9 3 0 6184.11 6107.88 97.65 o 10 3 0 770.37 828.23 61.82 o 11 3 0 3914.92 3477.98 96.82 o 12 3 0 2590.30 2471.42 95.62 o 13 3 0 316.65 272.57 53.24 o 14 3 0 1738.88 1765.91 91.49 o 15 3 0 84.29 87.34 55.72 o 0 4 0 451.70 576.43 29.31 o 1 4 0 5305.38 5612.80 72.45 o 2 4 0 4488.55 4538.08 51.79 o 3 4 0 97.56 37.22 10.81 o 4 4 0 168.84 277.50 17.15 o 5 4 0 18.59 19.77 12.91 o 6 4 0 300.46 359.78 31.43 o 7 4 0 1056.55 1105.57 40.17 o 8 4 0 589.33 611.24 49.55 o 9 4 0 220.11 208.90 28.26 o 10 4 0 1063.28 967.37 49.83 o 11 4 0 441.74 306.35 39.86 o 12 4 0 53.34 74.66 36.14 o 13 4 0 543.06 630.52 91.11 o 14 4 0 61.08 35.87 47.22 o 15 4 0 123.90 113.66 55.88 o 1 5 0 795.23 1195.95 26.78 o 2 5 0 2315.44 1878.14 33.86 o 3 5 0 13022.15 12584.55 114.67 o 4 5 0 828.04 861.49 30.21 o 5 5 0 2280.05 2267.45 50.22 o 6 5 0 28.83 52.81 19.69 o 7 5 0 1983.90 1972.42 51.33 o 8 5 0 354.87 330.87 30.26 o 9 5 0 651.60 631.10 38.61 o 10 5 0 584.19 474.39 37.17 o 11 5 0 523.33 536.64 47.76 o 12 5 0 0.91 5.09 43.50 o 13 5 0 11.02 4.69 44.88 o 14 5 0 8.54 -45.73 45.73 o 15 5 0 313.77 397.59 90.63 o 0 6 0 14408.27 13308.39 174.67 o 1 6 0 11.79 29.03 13.02 o 2 6 0 2881.53 2741.02 44.73 o 3 6 0 855.23 790.92 29.64 o 4 6 0 1365.73 1193.33 37.01 o 5 6 0 2906.94 2878.81 53.02 o 6 6 0 1585.24 1532.44 45.85 o 7 6 0 75.92 52.16 22.03 o 8 6 0 359.41 370.98 32.13 o 9 6 0 326.73 307.65 38.19 o 10 6 0 397.86 498.19 46.01 o 11 6 0 162.50 159.23 53.34 o 12 6 0 346.77 343.45 56.34 o 13 6 0 6.90 30.33 50.65 o 14 6 0 10.56 36.55 60.68 o 1 7 0 17695.43 17359.47 156.23 o 2 7 0 1520.08 1399.45 38.89 o 3 7 0 908.21 860.56 33.64 o 4 7 0 4867.83 5065.72 75.28 o 5 7 0 73.57 95.59 22.51 o 6 7 0 1693.21 1444.72 47.55 o 7 7 0 1596.34 1573.20 58.31 o 8 7 0 471.14 482.31 43.75 o 9 7 0 56.81 48.74 33.00 o 10 7 0 823.33 841.09 56.43 o 11 7 0 964.79 1010.13 62.15 o 12 7 0 1085.98 1279.06 82.65 o 13 7 0 303.78 294.67 58.45 o 0 8 0 4884.00 4573.70 93.02 o 1 8 0 1059.79 1089.41 40.15 o 2 8 0 2242.51 2387.17 58.05 o 3 8 0 60.43 58.64 21.57 o 4 8 0 1331.20 1266.10 41.52 o 5 8 0 1935.98 1912.38 61.12 o 6 8 0 75.59 40.42 28.27 o 7 8 0 1526.31 1573.90 64.08 o 8 8 0 182.73 191.49 53.55 o 9 8 0 379.11 362.43 47.46 o 10 8 0 893.36 1128.43 65.95 o 11 8 0 929.27 1005.96 66.77 o 12 8 0 926.91 900.43 66.12 o 1 9 0 160.59 109.78 26.87 o 2 9 0 233.66 135.36 29.84 o 3 9 0 382.16 434.83 30.83 o 4 9 0 2487.02 2175.01 67.30 o 5 9 0 952.60 1071.70 55.90 o 6 9 0 2608.04 2520.03 106.86 o 7 9 0 1191.81 1237.03 118.75 o 8 9 0 2460.03 2785.03 86.81 o 9 9 0 1467.30 1611.33 85.09 o 10 9 0 117.28 188.20 45.10 o 11 9 0 3821.88 3922.31 147.67 o 0 10 0 1083.76 926.64 85.20 o 1 10 0 0.23 -16.98 31.84 o 2 10 0 242.72 300.22 40.09 o 3 10 0 1907.84 1881.72 95.98 o 4 10 0 930.01 891.22 86.56 o 5 10 0 2426.13 2251.04 73.55 o 6 10 0 287.19 306.00 48.94 o 7 10 0 2739.99 2786.30 104.00 o 8 10 0 1604.25 1626.29 84.81 o 9 10 0 27.95 -22.23 47.41 o 10 10 0 2378.30 2535.05 155.13 o 1 11 0 5344.47 5173.35 245.67 o 2 11 0 1141.06 1056.88 100.65 o 3 11 0 993.79 1022.16 81.60 o 4 11 0 2079.02 2252.55 131.28 o 5 11 0 390.43 415.70 53.13 o 6 11 0 2176.71 2228.33 91.65 o 7 11 0 536.79 463.26 58.85 o 8 11 0 199.10 203.84 62.57 o 0 12 0 6468.66 6515.28 311.38 o 1 12 0 167.51 83.92 69.67 o 2 12 0 5410.46 5957.29 310.84 o 3 12 0 2153.37 2024.38 182.71 o -16 1 1 54.01 81.26 59.63 o -15 1 1 2.61 43.46 55.04 o -14 1 1 128.93 118.13 50.52 o -13 1 1 765.66 749.52 55.51 o -12 1 1 445.87 341.63 43.14 o -11 1 1 397.17 313.83 57.06 o -10 1 1 222.07 266.91 31.26 o -9 1 1 2389.41 2506.82 70.18 o -8 1 1 1939.06 1698.73 42.47 o -7 1 1 129.78 144.42 17.11 o -6 1 1 9884.38 10192.29 95.86 o -5 1 1 323.44 236.50 10.65 o -4 1 1 5300.60 6639.23 69.44 o -3 1 1 292.34 267.65 12.24 o -2 1 1 8677.80 8696.16 83.56 o -1 1 1 4413.49 4253.26 39.66 o 0 1 1 10.74 9.03 3.37 o 1 1 1 14886.21 17617.57 142.36 o 2 1 1 6894.48 8280.69 70.06 o 3 1 1 223.03 301.56 12.48 o 4 1 1 22275.94 24264.05 189.52 o 5 1 1 80.15 43.72 10.73 o 6 1 1 188.02 307.22 17.17 o 7 1 1 3.78 31.63 12.72 o 8 1 1 27.87 32.82 17.44 o 9 1 1 486.41 559.57 29.78 o 10 1 1 484.77 391.02 33.55 o 11 1 1 1061.12 1034.36 90.95 o 12 1 1 645.77 611.48 55.47 o 13 1 1 25.98 16.84 36.85 o 14 1 1 1.48 9.20 51.71 o 15 1 1 206.63 196.38 61.17 o 16 1 1 298.39 258.34 113.88 o -16 2 1 222.91 308.01 73.87 o -15 2 1 169.20 131.91 58.58 o -14 2 1 9.26 35.91 38.22 o -13 2 1 1233.98 1247.48 70.17 o -12 2 1 155.03 117.69 36.63 o -11 2 1 593.85 574.30 46.21 o -10 2 1 70.04 93.45 30.56 o -9 2 1 157.88 159.77 26.84 o -8 2 1 455.23 493.77 26.24 o -7 2 1 87.94 46.79 14.69 o -6 2 1 2170.05 2136.19 39.12 o -5 2 1 4751.64 4367.02 49.29 o -4 2 1 280.73 364.58 16.43 o -3 2 1 1558.76 1520.51 26.08 o -2 2 1 2961.72 3197.47 37.79 o -1 2 1 184.40 175.37 8.17 o 0 2 1 26257.58 26550.59 194.59 o 1 2 1 12612.56 14337.71 111.94 o 2 2 1 459.45 641.21 16.14 o 3 2 1 343.57 298.15 13.19 o 4 2 1 7373.84 8106.80 76.76 o 5 2 1 4374.58 3939.00 78.94 o 6 2 1 1089.55 1597.90 31.46 o 7 2 1 2131.05 1871.43 36.43 o 8 2 1 45.60 -0.42 16.02 o 9 2 1 2912.87 3172.77 67.96 o 10 2 1 1680.29 1526.86 60.66 o 11 2 1 2840.97 2814.84 81.30 o 12 2 1 1285.62 1163.73 80.27 o 13 2 1 36.59 43.57 36.90 o 14 2 1 26.79 -39.31 39.31 o 15 2 1 928.63 663.84 92.19 o 16 2 1 263.92 322.56 123.30 o -15 3 1 21.12 10.82 49.70 o -14 3 1 2668.43 2582.32 106.39 o -13 3 1 226.85 272.47 44.91 o -12 3 1 8792.97 8102.45 202.32 o -11 3 1 7622.83 7331.08 133.61 o -10 3 1 3604.78 3921.03 79.62 o -9 3 1 6844.06 6107.60 97.22 o -8 3 1 400.19 452.65 31.14 o -7 3 1 28162.68 28812.71 277.90 o -6 3 1 12335.15 12111.53 109.98 o -5 3 1 3643.33 3937.58 52.85 o -4 3 1 10293.49 11796.40 112.81 o -3 3 1 1187.76 1427.37 28.39 o -2 3 1 654.36 535.49 19.18 o -1 3 1 1710.37 1682.76 24.91 o 0 3 1 481.97 648.04 23.11 o 1 3 1 17090.32 19147.57 149.70 o 2 3 1 35.77 11.76 8.01 o 3 3 1 188.60 158.82 12.94 o 4 3 1 102.94 59.28 10.52 o 5 3 1 80.37 24.85 10.24 o 6 3 1 6107.56 6042.03 67.64 o 7 3 1 3075.98 2785.50 67.78 o 8 3 1 5432.52 5234.28 85.78 o 9 3 1 164.04 199.45 33.03 o 10 3 1 1622.04 1597.66 54.29 o 11 3 1 11953.50 10859.54 189.33 o 12 3 1 2421.70 2358.18 119.30 o 13 3 1 2178.51 2135.15 95.07 o 14 3 1 35.69 33.13 49.11 o 15 3 1 353.00 274.50 63.33 o -15 4 1 1043.76 1162.29 160.92 o -14 4 1 15.38 10.38 47.74 o -13 4 1 5129.74 4604.39 171.91 o -12 4 1 1964.79 1755.04 71.56 o -11 4 1 5037.72 4656.04 104.04 o -10 4 1 13324.73 12474.90 161.48 o -9 4 1 3.55 -21.56 21.56 o -8 4 1 8147.08 8029.07 114.32 o -7 4 1 3145.32 3338.97 64.03 o -6 4 1 17648.51 18252.66 172.33 o -5 4 1 17119.11 16816.74 157.60 o -4 4 1 198.13 206.86 15.70 o -3 4 1 2494.97 2547.36 47.36 o -2 4 1 95.34 148.19 13.20 o -1 4 1 3172.13 3226.77 40.48 o 0 4 1 12870.02 12037.34 103.44 o 1 4 1 419.35 435.90 17.62 o 2 4 1 2405.71 2515.05 36.41 o 3 4 1 35.26 48.03 11.30 o 4 4 1 1673.89 1563.47 30.15 o 5 4 1 12576.77 12229.95 112.26 o 6 4 1 123.67 88.13 15.55 o 7 4 1 3218.66 3158.41 62.95 o 8 4 1 1386.25 1593.21 48.42 o 9 4 1 4903.54 5033.65 89.08 o 10 4 1 5377.59 5017.12 92.97 o 11 4 1 713.26 667.47 49.47 o 12 4 1 11057.18 10332.78 237.31 o 13 4 1 207.82 242.92 52.62 o 14 4 1 945.15 1024.35 110.99 o 15 4 1 865.92 1233.40 96.74 o -15 5 1 0.72 44.68 69.53 o -14 5 1 1059.86 1096.43 92.35 o -13 5 1 0.08 -42.82 42.82 o -12 5 1 1875.66 1978.95 88.76 o -11 5 1 1545.13 1433.70 57.37 o -10 5 1 982.21 975.21 46.48 o -9 5 1 155.20 120.64 26.21 o -8 5 1 160.74 205.65 26.60 o -7 5 1 2741.78 3018.24 62.73 o -6 5 1 4533.63 4468.10 74.08 o -5 5 1 7468.34 6558.96 81.47 o -4 5 1 14.56 13.47 12.60 o -3 5 1 69.14 16.50 11.60 o -2 5 1 22522.81 21711.99 175.83 o -1 5 1 6465.57 7103.65 72.34 o 0 5 1 1348.04 1311.83 27.57 o 1 5 1 34077.34 34840.51 268.25 o 2 5 1 2998.86 3454.55 47.47 o 3 5 1 5497.56 5467.65 65.30 o 4 5 1 9217.11 8936.13 106.40 o 5 5 1 5384.28 5453.29 72.85 o 6 5 1 18099.98 17996.21 191.61 o 7 5 1 604.48 578.96 32.92 o 8 5 1 3985.77 3769.49 74.47 o 9 5 1 1536.68 1707.14 58.30 o 10 5 1 312.37 267.19 38.52 o 11 5 1 4523.95 4397.66 158.50 o 12 5 1 340.24 363.84 79.91 o 13 5 1 957.14 964.00 91.12 o 14 5 1 186.52 156.68 77.83 o 15 5 1 60.53 -21.70 136.68 o -14 6 1 206.48 152.26 55.81 o -13 6 1 1235.27 1274.75 83.39 o -12 6 1 302.68 249.27 52.17 o -11 6 1 2246.05 2305.76 79.58 o -10 6 1 484.95 528.08 49.01 o -9 6 1 600.07 549.38 37.68 o -8 6 1 1465.77 1563.54 51.16 o -7 6 1 2918.97 2898.60 63.72 o -6 6 1 5972.24 5779.17 89.82 o -5 6 1 2059.16 1899.26 43.00 o -4 6 1 476.73 385.08 23.59 o -3 6 1 8391.57 8487.50 98.08 o -2 6 1 10135.28 10202.10 99.29 o -1 6 1 15776.51 15669.83 160.53 o 0 6 1 38935.67 40986.03 315.04 o 1 6 1 5628.16 5637.86 72.93 o 2 6 1 17311.00 18464.40 171.04 o 3 6 1 14073.64 13812.19 139.81 o 4 6 1 6153.04 6198.64 86.97 o 5 6 1 23054.29 23093.31 215.32 o 6 6 1 131.80 142.44 22.68 o 7 6 1 5713.59 5644.32 92.15 o 8 6 1 916.60 1070.84 54.47 o 9 6 1 200.42 108.67 32.14 o 10 6 1 823.37 880.80 61.97 o 11 6 1 48.41 14.91 34.04 o 12 6 1 1819.04 1761.35 91.98 o 13 6 1 319.67 245.03 57.04 o 14 6 1 0.40 -18.74 70.18 o -13 7 1 417.14 517.91 67.05 o -12 7 1 1514.70 1716.94 92.08 o -11 7 1 135.78 85.38 36.29 o -10 7 1 1093.49 1353.57 97.20 o -9 7 1 506.65 545.10 45.68 o -8 7 1 4136.40 4178.61 94.74 o -7 7 1 1608.94 1765.08 59.46 o -6 7 1 1903.45 1684.76 50.17 o -5 7 1 2210.23 2191.83 54.15 o -4 7 1 2331.50 2246.42 52.47 o -3 7 1 1550.24 1646.32 42.65 o -2 7 1 4528.41 4921.06 72.07 o -1 7 1 4727.88 4762.29 81.51 o 0 7 1 1626.00 1700.78 37.56 o 1 7 1 3871.63 4070.42 65.47 o 2 7 1 163.17 251.19 21.63 o 3 7 1 1624.49 1667.09 41.66 o 4 7 1 4334.05 4268.31 68.26 o 5 7 1 90.16 93.80 22.14 o 6 7 1 7638.02 7249.48 134.19 o 7 7 1 76.71 66.84 29.50 o 8 7 1 247.65 264.08 35.40 o 9 7 1 740.51 904.04 68.00 o 10 7 1 0.05 10.06 35.80 o 11 7 1 1119.00 1145.51 67.23 o 12 7 1 17.34 55.17 48.54 o 13 7 1 2073.76 2165.40 118.76 o -13 8 1 1938.50 1356.46 182.93 o -12 8 1 1388.39 1596.51 104.41 o -11 8 1 1643.39 1749.89 79.71 o -10 8 1 1384.91 1443.99 70.70 o -9 8 1 104.84 107.81 35.15 o -8 8 1 6387.60 6376.08 150.69 o -7 8 1 1046.14 1095.23 56.37 o -6 8 1 1791.13 1579.14 51.81 o -5 8 1 1276.36 1433.35 59.19 o -4 8 1 1628.59 1686.19 45.88 o -3 8 1 2318.24 2172.79 53.91 o -2 8 1 5620.93 5786.36 84.01 o -1 8 1 131.31 126.00 25.24 o 0 8 1 699.28 809.20 35.33 o 1 8 1 87.26 60.89 20.72 o 2 8 1 1.53 6.99 20.05 o 3 8 1 1172.89 1184.14 42.93 o 4 8 1 589.56 447.10 37.56 o 5 8 1 659.38 594.72 41.90 o 6 8 1 1300.20 1378.44 69.37 o 7 8 1 2601.18 2739.62 77.45 o 8 8 1 335.73 329.25 48.29 o 9 8 1 115.81 99.23 37.27 o 10 8 1 2124.97 2127.99 89.64 o 11 8 1 59.63 92.94 43.42 o 12 8 1 1809.98 2128.76 122.85 o -11 9 1 1.93 -0.23 44.68 o -10 9 1 806.39 878.03 63.28 o -9 9 1 2437.52 2460.82 83.05 o -8 9 1 6.11 -32.12 34.34 o -7 9 1 1911.14 1894.45 71.13 o -6 9 1 281.78 318.59 38.70 o -5 9 1 1965.43 1862.78 63.81 o -4 9 1 1184.44 1072.44 62.00 o -3 9 1 0.55 -8.94 22.15 o -2 9 1 6.74 5.74 21.59 o -1 9 1 1061.19 1013.74 76.59 o 0 9 1 255.88 183.91 30.05 o 1 9 1 1162.04 1059.14 58.63 o 2 9 1 6.04 -0.57 24.12 o 3 9 1 680.98 632.15 38.66 o 4 9 1 818.77 889.30 70.90 o 5 9 1 1021.82 855.76 50.48 o 6 9 1 269.20 296.59 40.02 o 7 9 1 311.83 277.32 40.04 o 8 9 1 909.32 884.48 89.77 o 9 9 1 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