#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/12/2011200.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_2011200_Fobs loop_ _publ_author_name 'Freire, Eleonora' 'Baggio, Sergio' 'Baggio, Ricardo' 'Mariezcurrena, Ra\'ul' _publ_section_title ; Bis(1,10-phenanthroline-N,N')(thiosulfato-O,S)nickel(II)--water--methanol (1/0.92/1.4) and bis(2,2'-bipyridyl-N,N')(thiosulfato-O,S)nickel(II)--water--methanol (1/2/0.55) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 926 _journal_page_last 929 _journal_volume 56 _journal_year 2000 _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 132.919 _cell_angle_gamma 90.000 _cell_length_a 20.7537 _cell_length_b 20.8947 _cell_length_c 14.4024 _exptl_crystal_F_000 2223.10 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file da1130IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ef28bbe in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 467.96 _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 218982.58 194694.06 1034.11 o 4 0 0 797.74 1103.01 130.71 o 6 0 0 28189.11 27387.94 492.83 o 8 0 0 9865.92 11097.27 307.98 o 10 0 0 12176.95 12441.46 350.95 o 12 0 0 297.34 550.76 246.36 o 14 0 0 6423.99 5681.24 340.68 o 16 0 0 2786.37 2591.46 326.72 o 18 0 0 406.76 58.13 303.39 o 1 1 0 3193.42 472.49 18.64 o 3 1 0 469.22 339.39 90.53 o 5 1 0 53573.02 54309.16 960.43 o 7 1 0 20516.30 20073.77 442.38 o 9 1 0 31831.91 30794.96 569.30 o 11 1 0 4735.78 4481.92 296.81 o 13 1 0 333.42 269.30 259.43 o 15 1 0 889.58 936.50 281.86 o 17 1 0 32.92 338.39 284.65 o 0 2 0 24388.68 18407.45 275.38 o 2 2 0 1848.92 1821.36 87.74 o 4 2 0 74386.22 75869.09 989.35 o 6 2 0 32172.44 31141.03 660.83 o 8 2 0 3761.72 4303.45 227.72 o 10 2 0 10.89 57.73 216.55 o 12 2 0 2613.71 2681.99 272.59 o 14 2 0 2.28 -74.38 256.63 o 16 2 0 138.13 -167.00 279.96 o 18 2 0 73.67 454.54 307.98 o 1 3 0 11179.77 9673.32 203.49 o 3 3 0 9921.06 10608.13 268.80 o 5 3 0 13585.95 13603.99 334.10 o 7 3 0 15626.36 15849.78 403.20 o 9 3 0 6133.77 5841.46 260.42 o 11 3 0 0.68 -222.04 222.14 o 13 3 0 0.26 29.91 248.26 o 15 3 0 120.39 -248.76 266.01 o 17 3 0 50.96 -269.89 277.17 o 0 4 0 21914.44 17721.69 335.10 o 2 4 0 153146.80 148568.95 1201.21 o 4 4 0 33218.12 32427.09 528.32 o 6 4 0 31.90 238.39 149.35 o 8 4 0 337.89 226.62 174.58 o 10 4 0 3788.75 3581.91 256.63 o 12 4 0 630.69 950.36 252.94 o 14 4 0 2745.51 2658.36 298.71 o 16 4 0 1271.73 1695.94 295.92 o 1 5 0 5013.34 6341.57 196.91 o 3 5 0 2582.70 2219.17 161.52 o 5 5 0 20214.52 20136.88 392.03 o 7 5 0 61875.88 62895.13 1038.80 o 9 5 0 28615.83 28689.45 654.25 o 11 5 0 5579.57 6087.63 311.77 o 13 5 0 2589.38 2894.96 281.86 o 15 5 0 13.32 -96.21 264.11 o 17 5 0 0.36 251.15 280.96 o 0 6 0 70689.43 77758.25 1008.99 o 2 6 0 19311.98 16535.04 319.25 o 4 6 0 101884.44 104636.71 961.33 o 6 6 0 72156.57 72909.13 923.14 o 8 6 0 2224.55 1966.73 209.97 o 10 6 0 432.76 607.29 224.93 o 12 6 0 139.13 236.10 238.99 o 14 6 0 277.10 242.87 265.11 o 16 6 0 37.71 -33.10 262.32 o 1 7 0 11942.25 11863.78 333.21 o 3 7 0 37918.31 40211.25 475.98 o 5 7 0 18736.54 18850.22 342.58 o 7 7 0 3665.27 3983.61 220.24 o 9 7 0 813.78 746.37 220.24 o 11 7 0 5741.20 5961.20 306.19 o 13 7 0 3877.49 4473.15 312.67 o 15 7 0 58.54 -47.26 270.69 o 17 7 0 197.93 16.65 279.96 o 0 8 0 133.67 209.87 139.98 o 2 8 0 5549.13 5329.09 187.64 o 4 8 0 12.65 72.88 152.15 o 6 8 0 140.72 19.54 172.68 o 8 8 0 83.22 -185.75 198.81 o 10 8 0 485.58 737.80 235.20 o 12 8 0 580.75 400.90 253.84 o 14 8 0 1705.78 1185.26 285.65 o 16 8 0 484.49 713.27 282.86 o 1 9 0 2437.63 2987.48 168.00 o 3 9 0 27.74 -150.25 154.04 o 5 9 0 2275.24 2504.72 190.43 o 7 9 0 6365.03 5624.21 256.63 o 9 9 0 4208.41 4389.69 269.69 o 11 9 0 599.83 981.37 255.74 o 13 9 0 11.30 -173.88 249.26 o 15 9 0 129.89 173.08 265.11 o 0 10 0 52545.25 53145.54 1114.47 o 2 10 0 48534.27 49425.04 696.32 o 4 10 0 10487.55 10733.16 270.69 o 6 10 0 9069.81 8608.60 278.17 o 8 10 0 1013.23 1648.98 229.61 o 10 10 0 322.59 149.85 239.88 o 12 10 0 780.13 304.59 263.21 o 14 10 0 1456.21 1393.84 295.92 o 16 10 0 77.28 -282.06 293.03 o 1 11 0 2887.61 2887.58 191.33 o 3 11 0 17580.43 18345.93 332.31 o 5 11 0 5960.80 5113.33 247.36 o 7 11 0 2748.51 2715.29 249.26 o 9 11 0 27.27 297.81 233.30 o 11 11 0 1570.99 1459.34 265.11 o 13 11 0 2817.03 2809.71 304.29 o 15 11 0 266.86 199.50 279.96 o 0 12 0 609.76 625.13 175.48 o 2 12 0 14999.54 15424.55 332.31 o 4 12 0 33927.05 32692.30 450.85 o 6 12 0 10139.33 9529.15 314.56 o 8 12 0 33.59 -221.34 225.93 o 10 12 0 163.53 455.54 242.68 o 12 12 0 34.54 -29.71 267.90 o 14 12 0 6.18 -37.39 270.69 o 1 13 0 4.05 214.46 187.64 o 3 13 0 2424.39 2562.55 237.99 o 5 13 0 87.03 -209.18 222.14 o 7 13 0 680.28 129.71 237.99 o 9 13 0 1042.32 881.77 254.84 o 11 13 0 1.02 141.98 247.36 o 13 13 0 128.28 -262.52 280.96 o 15 13 0 225.11 246.17 283.75 o 0 14 0 826.59 903.20 209.08 o 2 14 0 2041.02 2196.14 236.10 o 4 14 0 4001.40 4059.38 273.48 o 6 14 0 2142.17 2072.11 255.74 o 8 14 0 357.77 183.95 251.05 o 10 14 0 1316.59 1426.34 273.48 o 12 14 0 377.40 527.43 261.32 o 14 14 0 73.87 104.79 275.38 o 1 15 0 2517.41 2155.56 244.57 o 3 15 0 19680.39 18871.06 408.78 o 5 15 0 5458.95 4951.52 296.81 o 7 15 0 203.92 87.64 248.26 o 9 15 0 4148.95 3992.28 301.50 o 11 15 0 3681.41 3479.31 328.52 o 13 15 0 1015.87 1107.89 298.71 o 0 16 0 6974.86 6574.97 314.56 o 2 16 0 6898.55 6315.25 308.98 o 4 16 0 5707.31 5935.08 322.04 o 6 16 0 8181.92 7242.88 332.31 o 8 16 0 216.71 508.78 249.26 o 10 16 0 874.24 951.56 272.59 o 12 16 0 481.95 553.35 296.81 o 1 17 0 10.06 156.13 240.78 o 3 17 0 1999.86 2806.42 279.07 o 5 17 0 14.00 55.14 243.57 o 7 17 0 2069.19 2199.33 283.75 o 9 17 0 5610.13 5382.73 352.85 o 11 17 0 960.97 893.73 287.44 o 13 17 0 48.51 -215.06 288.44 o 0 18 0 3896.13 3703.84 299.61 o 2 18 0 2606.77 3175.42 288.44 o 4 18 0 90.40 118.55 257.63 o 6 18 0 7.94 43.97 249.26 o 8 18 0 319.36 127.12 273.48 o 10 18 0 1205.19 559.83 290.23 o 12 18 0 261.16 60.62 287.44 o 1 19 0 54.12 555.84 246.36 o 3 19 0 158.63 225.53 250.15 o 5 19 0 139.48 -208.28 256.63 o 7 19 0 172.45 61.72 264.11 o 9 19 0 7.44 -249.26 278.17 o 11 19 0 179.33 68.00 292.13 o 0 20 0 1320.53 1692.55 273.48 o 2 20 0 1040.57 628.32 275.38 o 4 20 0 2273.12 2408.81 298.71 o 6 20 0 176.62 206.68 272.59 o 8 20 0 45.78 -156.63 294.92 o 10 20 0 11.50 568.10 287.44 o 1 21 0 260.93 -239.68 276.28 o 3 21 0 29.69 71.59 270.69 o 5 21 0 2782.71 2684.88 324.83 o 7 21 0 2140.75 1903.22 332.31 o 9 21 0 1512.72 1719.97 325.73 o 0 22 0 7423.86 7480.07 383.65 o 2 22 0 2824.62 2707.32 329.52 o 4 22 0 421.62 869.50 292.13 o 6 22 0 74.18 -85.84 282.86 o 8 22 0 105.24 -283.55 298.71 o 1 23 0 48.68 187.64 288.44 o 3 23 0 185.45 384.65 292.13 o 5 23 0 401.53 356.83 291.23 o 0 24 0 76.54 582.36 301.50 o 2 24 0 240.98 871.00 309.87 o 4 24 0 241.25 571.49 302.40 o -19 1 1 39.70 -287.34 293.03 o -17 1 1 209.07 -25.82 264.11 o -15 1 1 543.66 473.69 246.36 o -13 1 1 906.33 630.42 245.47 o -11 1 1 2502.76 2347.99 230.51 o -9 1 1 12362.82 12771.37 317.35 o -7 1 1 3613.47 3296.46 171.79 o -5 1 1 19047.88 18426.09 348.16 o -3 1 1 9200.33 9072.51 208.18 o -1 1 1 43100.63 19518.73 237.99 o 1 1 1 19208.79 20475.27 412.57 o 3 1 1 3411.94 3145.91 168.90 o 5 1 1 6570.06 6925.32 246.36 o 7 1 1 19877.49 18574.45 439.59 o 9 1 1 6707.77 6683.65 300.50 o 11 1 1 454.83 321.74 252.94 o 13 1 1 716.22 920.75 275.38 o 15 1 1 1133.55 866.81 305.19 o 17 1 1 458.99 239.88 328.52 o -18 2 1 83.01 -262.92 274.38 o -16 2 1 4131.29 4429.68 329.52 o -14 2 1 2631.13 2468.53 280.96 o -12 2 1 1162.76 1421.56 232.41 o -10 2 1 72.72 -18.44 186.64 o -8 2 1 1803.09 1908.50 169.89 o -6 2 1 40622.38 37783.40 571.19 o -4 2 1 30221.91 31055.78 375.18 o -2 2 1 42683.26 47364.09 525.43 o 0 2 1 106562.34 104878.30 1545.19 o 2 2 1 56308.02 58384.80 809.18 o 4 2 1 3047.98 3082.50 187.64 o 6 2 1 3438.08 3362.46 196.91 o 8 2 1 28678.19 26007.06 588.04 o 10 2 1 5095.46 5534.58 298.71 o 12 2 1 302.39 494.42 271.59 o 14 2 1 2244.16 2479.90 322.94 o 16 2 1 1358.41 2030.24 322.94 o -17 3 1 236.13 284.25 271.59 o -15 3 1 52.84 63.01 243.57 o -13 3 1 3404.13 3282.10 270.69 o -11 3 1 2895.00 3431.95 239.88 o -9 3 1 6459.29 6479.66 237.99 o -7 3 1 24454.82 22978.20 413.47 o -5 3 1 97276.16 98126.65 1159.24 o -3 3 1 9068.57 8151.36 192.23 o -1 3 1 613.42 2148.78 93.32 o 1 3 1 50980.14 46480.13 665.51 o 3 3 1 6136.15 7476.48 253.84 o 5 3 1 12765.88 13784.55 369.60 o 7 3 1 12404.41 11204.65 324.83 o 9 3 1 24579.03 24384.40 609.48 o 11 3 1 2722.53 2463.64 277.17 o 13 3 1 4092.81 4134.86 323.83 o 15 3 1 3122.93 2800.64 328.52 o -18 4 1 10.77 518.75 278.17 o -16 4 1 544.72 579.87 269.69 o -14 4 1 97.23 -185.85 242.68 o -12 4 1 1552.24 1348.57 247.36 o -10 4 1 13181.45 13613.76 364.91 o -8 4 1 5349.18 5272.86 213.76 o -6 4 1 45687.54 48923.94 601.11 o -4 4 1 42161.76 40595.61 350.95 o -2 4 1 2753.02 2495.55 105.49 o 0 4 1 5159.22 4757.70 108.18 o 2 4 1 10635.92 10997.07 279.96 o 4 4 1 36665.05 40010.55 737.40 o 6 4 1 11633.11 12221.41 339.79 o 8 4 1 1925.76 1822.66 224.03 o 10 4 1 1200.33 1185.66 251.05 o 12 4 1 4.22 369.20 251.05 o 14 4 1 5.60 -175.48 270.69 o 16 4 1 133.62 276.87 290.23 o -17 5 1 55.06 169.39 271.59 o -15 5 1 793.89 608.08 261.32 o -13 5 1 12.52 -150.65 240.78 o -11 5 1 26.64 54.54 213.76 o -9 5 1 210.69 241.98 183.85 o -7 5 1 2032.97 1898.63 168.90 o -5 5 1 148.54 485.15 146.56 o -3 5 1 20552.94 20544.07 355.64 o -1 5 1 11305.39 13865.60 320.14 o 1 5 1 72859.54 71341.22 957.64 o 3 5 1 5749.44 6424.72 224.03 o 5 5 1 51.22 261.52 164.31 o 7 5 1 1239.22 1443.59 201.60 o 9 5 1 396.47 122.14 226.82 o 11 5 1 1207.43 812.57 261.32 o 13 5 1 527.69 694.33 260.42 o 15 5 1 37.50 -223.43 281.86 o -18 6 1 186.30 307.08 286.54 o -16 6 1 841.29 719.05 271.59 o -14 6 1 4591.36 3959.28 305.19 o -12 6 1 166.71 303.00 233.30 o -10 6 1 8298.94 8491.85 289.34 o -8 6 1 31011.73 32232.67 487.25 o -6 6 1 3081.28 3071.03 170.79 o -4 6 1 3213.79 3411.42 167.10 o -2 6 1 3025.08 2726.56 148.36 o 0 6 1 21944.99 20924.13 630.02 o 2 6 1 2855.67 3409.22 175.48 o 4 6 1 7120.13 7528.92 230.51 o 6 6 1 7513.47 7226.82 257.63 o 8 6 1 919.50 1420.86 219.35 o 10 6 1 8573.42 8732.93 349.06 o 12 6 1 346.26 167.90 258.53 o 14 6 1 2065.87 2183.98 295.92 o 16 6 1 119.79 349.06 294.02 o -17 7 1 323.64 17.05 270.69 o -15 7 1 770.54 918.66 265.11 o -13 7 1 638.51 1040.99 244.57 o -11 7 1 1041.31 997.82 234.30 o -9 7 1 16576.38 16598.64 355.64 o -7 7 1 23144.96 22847.09 353.74 o -5 7 1 75304.58 76377.77 658.93 o -3 7 1 8181.09 8018.16 200.70 o -1 7 1 1587.17 1841.70 150.25 o 1 7 1 14738.72 13718.34 365.91 o 3 7 1 8543.61 8998.24 229.61 o 5 7 1 3501.03 3750.50 204.39 o 7 7 1 5260.18 4932.67 251.05 o 9 7 1 11051.44 10997.17 369.60 o 11 7 1 5979.60 5931.89 324.83 o 13 7 1 2598.29 2309.70 299.61 o 15 7 1 1973.84 1981.68 310.77 o -18 8 1 2.21 -31.41 293.03 o -16 8 1 155.56 327.92 265.11 o -14 8 1 6614.41 6709.67 337.89 o -12 8 1 11344.80 10702.55 365.91 o -10 8 1 5794.09 5717.33 272.59 o -8 8 1 52.08 296.81 183.85 o -6 8 1 201.01 139.18 160.52 o -4 8 1 636.28 570.70 147.46 o -2 8 1 20620.99 21681.77 366.80 o 0 8 1 18012.56 16533.34 277.67 o 2 8 1 51563.73 55826.23 885.76 o 4 8 1 55969.57 53607.75 552.55 o 6 8 1 9766.78 10192.67 278.17 o 8 8 1 921.16 894.13 234.30 o 10 8 1 1853.90 1631.03 268.80 o 12 8 1 116.33 372.29 262.32 o 14 8 1 263.65 239.58 273.48 o 16 8 1 480.16 309.97 313.56 o -17 9 1 423.66 805.69 287.44 o -15 9 1 5.24 373.19 255.74 o -13 9 1 1915.13 1502.51 269.69 o -11 9 1 5922.63 6234.19 306.19 o -9 9 1 583.43 557.24 212.76 o -7 9 1 78.17 -120.44 174.58 o -5 9 1 34996.71 33964.30 387.34 o -3 9 1 38102.90 37732.95 378.97 o -1 9 1 5638.56 5840.26 225.93 o 1 9 1 21.77 221.34 147.46 o 3 9 1 11189.38 11504.25 264.11 o 5 9 1 1502.65 1450.97 197.91 o 7 9 1 752.52 816.16 221.24 o 9 9 1 9194.18 9379.00 338.79 o 11 9 1 8168.59 8570.81 351.85 o 13 9 1 4204.98 3719.89 337.89 o 15 9 1 209.39 123.33 282.86 o -16 10 1 1.94 -58.53 269.69 o -14 10 1 53.02 340.48 254.84 o -12 10 1 159.17 298.31 243.57 o -10 10 1 36.62 -8.08 220.24 o -8 10 1 617.44 443.48 212.76 o -6 10 1 9519.76 9692.56 270.69 o -4 10 1 4.37 115.26 165.21 o -2 10 1 156.78 126.32 154.04 o 0 10 1 7441.80 7461.72 461.52 o 2 10 1 12457.37 12131.58 297.71 o 4 10 1 16972.91 16196.15 329.52 o 6 10 1 4094.63 3923.98 254.84 o 8 10 1 446.02 453.15 234.30 o 10 10 1 37.91 -31.81 252.05 o 12 10 1 25.75 -143.57 266.01 o 14 10 1 92.83 -270.09 283.75 o -17 11 1 35.12 -16.35 285.65 o -15 11 1 343.49 395.72 279.07 o -13 11 1 240.65 388.94 250.15 o -11 11 1 326.62 766.01 240.78 o -9 11 1 1349.37 1951.47 234.30 o -7 11 1 4324.83 3757.78 238.99 o -5 11 1 1017.37 1221.15 188.54 o -3 11 1 109.85 236.89 171.79 o -1 11 1 10155.53 10422.58 310.77 o 1 11 1 57.18 30.21 164.31 o 3 11 1 1275.58 1152.16 200.70 o 5 11 1 1848.95 1709.80 237.99 o 7 11 1 716.21 255.54 233.30 o 9 11 1 206.73 510.38 244.57 o 11 11 1 105.65 -18.94 248.26 o 13 11 1 35.14 332.51 270.69 o 15 11 1 125.15 -199.70 294.02 o -16 12 1 689.81 706.29 293.03 o -14 12 1 2957.18 2135.32 300.50 o -12 12 1 2690.60 2900.04 292.13 o -10 12 1 4622.28 4440.84 296.81 o -8 12 1 18.18 -216.95 219.35 o -6 12 1 3.93 274.98 205.39 o -4 12 1 4429.05 4516.91 237.99 o -2 12 1 1522.89 1725.75 192.23 o 0 12 1 9692.13 10134.34 224.73 o 2 12 1 7749.76 7094.72 259.43 o 4 12 1 16730.14 16630.65 364.91 o 6 12 1 4834.29 4645.53 280.96 o 8 12 1 838.91 967.41 254.84 o 10 12 1 290.10 500.21 255.74 o 12 12 1 246.39 508.38 271.59 o 14 12 1 29.75 130.41 296.81 o -15 13 1 263.96 478.87 284.65 o -13 13 1 1759.50 1747.88 281.86 o -11 13 1 31.27 362.62 237.09 o -9 13 1 66.14 209.47 236.10 o -7 13 1 1566.29 1539.40 237.99 o -5 13 1 32262.71 33031.49 472.29 o -3 13 1 17325.74 15949.48 339.79 o -1 13 1 4826.23 4765.87 235.20 o 1 13 1 17.43 161.02 193.22 o 3 13 1 4696.16 4486.71 262.32 o 5 13 1 15.09 8.67 222.14 o 7 13 1 677.85 977.48 252.05 o 9 13 1 5214.06 5456.41 313.56 o 11 13 1 7348.21 6887.04 373.39 o 13 13 1 2067.15 2631.24 324.83 o -14 14 1 256.95 328.02 278.17 o -12 14 1 1334.17 1708.50 281.86 o -10 14 1 3057.40 3139.63 289.34 o -8 14 1 27.78 234.50 242.68 o -6 14 1 3479.45 3663.06 271.59 o -4 14 1 13683.35 13636.19 359.33 o -2 14 1 6949.47 7438.49 279.96 o 0 14 1 981.73 1093.73 154.04 o 2 14 1 11577.03 10816.21 335.10 o 4 14 1 20175.32 19464.29 422.84 o 6 14 1 5920.57 6617.74 319.25 o 8 14 1 171.76 31.81 246.36 o 10 14 1 185.75 212.07 267.90 o 12 14 1 22.05 222.44 278.17 o 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