#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:39:39 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180796 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/27/2012784.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_2012784_Fobs loop_ _publ_author_name 'Castro, Maria Ana' 'Chaia, Zulema D.' 'Piro, Oscar E.' 'Cukiernik, Fabio D.' 'Castellano, Eduardo E.' 'Rusjan, Marcia' _publ_section_title ; A pyrazine bis-adduct of a binuclear rhodium(II) carboxylate containing 3,4,5-triethoxybenzoate as the equatorial ligand ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m393 _journal_page_last m395 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.039 _cell_angle_beta 93.479 _cell_angle_gamma 94.229 _cell_length_a 7.7797 _cell_length_b 13.0558 _cell_length_c 15.2451 _exptl_crystal_F_000 714.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bk1651Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.14 _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' 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 0 806.89 790.53 48.19 o 2 0 0 137.15 155.04 10.19 o 3 0 0 2121.23 1833.23 75.04 o 4 0 0 323.45 228.29 18.74 o 5 0 0 208.51 160.86 9.57 o 6 0 0 479.27 467.85 18.89 o 7 0 0 1639.52 1577.13 58.26 o 8 0 0 1134.72 1199.06 58.85 o 9 0 0 501.45 504.26 50.80 o -9 1 0 950.81 942.20 58.18 o -8 1 0 225.78 267.23 41.45 o -7 1 0 35.47 29.07 5.73 o -6 1 0 1141.97 1071.28 30.23 o -5 1 0 1539.78 1486.24 71.12 o -4 1 0 1841.72 1646.10 56.96 o -3 1 0 4108.19 3598.83 145.08 o -2 1 0 1997.34 1856.23 73.82 o -1 1 0 928.09 895.89 49.92 o 1 1 0 11949.72 11235.35 734.75 o 2 1 0 6281.63 5749.42 187.94 o 3 1 0 864.45 802.89 28.16 o 4 1 0 3416.03 3236.89 90.25 o 5 1 0 1509.20 1573.47 58.87 o 6 1 0 604.37 559.65 25.47 o 7 1 0 153.71 164.19 13.54 o 8 1 0 1418.80 1325.74 46.83 o 9 1 0 339.21 335.95 25.15 o -9 2 0 1326.96 1232.49 95.77 o -8 2 0 590.35 630.61 33.89 o -7 2 0 14.21 0.49 15.68 o -6 2 0 1154.50 1078.34 38.89 o -5 2 0 182.66 112.56 14.50 o -4 2 0 256.93 186.60 28.58 o -3 2 0 601.45 544.96 31.27 o -2 2 0 910.17 772.85 31.27 o -1 2 0 15416.47 15069.22 1632.88 o 0 2 0 149.69 158.78 6.50 o 1 2 0 874.22 868.75 36.95 o 2 2 0 394.84 358.10 15.08 o 3 2 0 9325.32 8944.71 341.15 o 4 2 0 748.02 772.33 34.47 o 5 2 0 184.13 179.96 18.74 o 6 2 0 420.39 390.39 21.05 o 7 2 0 655.42 637.28 47.48 o 8 2 0 1304.12 1276.89 52.64 o 9 2 0 165.56 131.78 38.23 o -9 3 0 994.43 979.79 59.66 o -8 3 0 11.94 31.33 18.96 o -7 3 0 395.22 401.41 24.63 o -6 3 0 2421.25 2523.30 95.16 o -5 3 0 1666.12 1519.97 77.72 o -4 3 0 897.75 852.85 44.65 o -3 3 0 638.86 567.51 52.68 o -2 3 0 343.90 315.23 28.57 o -1 3 0 9425.02 9103.24 393.92 o 0 3 0 516.82 620.13 27.57 o 1 3 0 4501.52 4951.67 212.30 o 2 3 0 12625.54 12993.13 668.26 o 3 3 0 5193.87 5307.42 312.52 o 4 3 0 1872.59 1754.82 62.09 o 5 3 0 317.74 246.55 19.40 o 6 3 0 154.66 152.48 43.53 o 7 3 0 1479.19 1420.57 62.30 o 8 3 0 248.33 208.79 36.24 o -9 4 0 36.49 77.44 43.09 o -8 4 0 107.76 110.13 22.19 o -7 4 0 1073.62 1184.67 70.14 o -6 4 0 1741.64 1668.99 65.65 o -5 4 0 4396.99 4246.35 146.27 o -4 4 0 83.07 102.56 24.09 o -3 4 0 3438.81 3130.49 182.57 o -2 4 0 1362.87 1204.17 82.49 o -1 4 0 2289.18 2332.58 174.46 o 0 4 0 442.71 461.05 30.48 o 1 4 0 1230.79 1292.00 46.87 o 2 4 0 15663.11 17250.27 716.08 o 3 4 0 908.81 921.22 66.87 o 4 4 0 23.20 20.31 7.83 o 5 4 0 328.38 379.60 17.74 o 6 4 0 1079.28 1149.41 70.26 o 7 4 0 231.48 227.29 21.06 o 8 4 0 87.27 79.52 16.25 o -8 5 0 159.04 206.06 20.80 o -7 5 0 1306.29 1282.23 57.21 o -6 5 0 2684.73 2825.26 108.32 o -5 5 0 45.47 91.16 15.31 o -4 5 0 1662.16 1661.03 67.01 o -3 5 0 454.37 500.75 36.10 o -2 5 0 624.61 611.19 41.01 o -1 5 0 167.90 186.79 25.30 o 0 5 0 542.04 534.15 34.02 o 1 5 0 6292.03 6648.65 311.86 o 2 5 0 1305.24 1185.29 70.63 o 3 5 0 2547.35 2712.65 217.29 o 4 5 0 351.00 355.71 34.87 o 5 5 0 1389.57 1357.65 105.42 o 6 5 0 1179.00 1165.41 49.89 o 7 5 0 11.33 30.87 12.55 o 8 5 0 158.95 132.23 17.59 o -8 6 0 535.53 536.59 54.75 o -7 6 0 291.34 344.83 23.99 o -6 6 0 1243.27 1389.87 99.66 o -5 6 0 108.13 101.49 14.99 o -4 6 0 3733.11 3617.44 189.54 o -3 6 0 7428.19 7309.27 465.86 o -2 6 0 5129.17 5001.31 410.82 o -1 6 0 21.15 17.79 9.19 o 0 6 0 1011.30 1006.21 70.20 o 1 6 0 4959.46 5412.75 205.70 o 2 6 0 113.51 145.11 13.54 o 3 6 0 188.38 201.77 29.36 o 4 6 0 3097.88 3382.72 263.12 o 5 6 0 11756.20 12826.51 905.86 o 6 6 0 657.25 636.62 58.22 o 7 6 0 39.14 74.78 17.39 o 8 6 0 178.27 157.64 20.33 o -8 7 0 1058.25 1149.70 69.23 o -7 7 0 805.23 927.57 71.43 o -6 7 0 1.22 3.08 13.93 o -5 7 0 0.88 11.47 13.67 o -4 7 0 2623.86 2762.12 178.97 o -3 7 0 2634.00 2451.41 212.66 o -2 7 0 607.18 679.37 41.46 o -1 7 0 597.92 654.72 32.13 o 0 7 0 444.09 377.88 13.26 o 1 7 0 1106.02 1084.14 39.55 o 2 7 0 2209.13 2562.74 93.21 o 3 7 0 3.00 9.01 12.85 o 4 7 0 1626.61 1570.68 121.44 o 5 7 0 5274.96 5590.74 330.41 o 6 7 0 257.04 272.80 23.31 o 7 7 0 252.15 275.34 16.29 o -8 8 0 957.88 913.78 75.04 o -7 8 0 155.44 170.60 25.55 o -6 8 0 7.90 2.02 20.46 o -5 8 0 1895.14 2095.08 67.94 o -4 8 0 3450.62 3466.00 637.85 o -3 8 0 1472.87 1544.95 77.10 o -2 8 0 419.58 385.55 49.34 o -1 8 0 1352.34 1391.20 46.40 o 0 8 0 398.39 395.20 32.36 o 1 8 0 69.27 65.71 7.08 o 2 8 0 7.46 7.00 6.13 o 3 8 0 490.00 514.19 27.80 o 4 8 0 2515.07 2717.48 226.94 o 5 8 0 424.87 400.13 21.06 o 6 8 0 110.15 88.80 19.38 o 7 8 0 297.69 283.40 18.74 o -7 9 0 12.45 61.82 26.32 o -6 9 0 2.31 -3.13 21.98 o -5 9 0 1690.66 1737.32 87.13 o -4 9 0 901.15 936.25 60.19 o -3 9 0 1649.83 1727.45 78.85 o -2 9 0 920.65 897.41 54.32 o -1 9 0 995.26 1059.17 54.12 o 0 9 0 2740.52 2953.03 109.32 o 1 9 0 70.46 85.42 7.99 o 2 9 0 11.04 15.13 6.62 o 3 9 0 1348.92 1477.64 75.08 o 4 9 0 3187.99 3508.96 286.97 o 5 9 0 238.94 262.79 47.37 o 6 9 0 72.66 63.52 23.26 o 7 9 0 713.18 653.61 58.73 o -7 10 0 398.60 376.99 54.85 o -6 10 0 559.94 579.30 26.79 o -5 10 0 376.19 341.95 27.82 o -4 10 0 429.90 413.12 19.59 o -3 10 0 8.15 19.98 12.02 o -2 10 0 1358.83 1400.89 74.58 o -1 10 0 5104.09 5292.58 256.09 o 0 10 0 3302.62 3748.30 187.47 o 1 10 0 15.02 9.32 8.47 o 2 10 0 595.97 644.09 43.84 o 3 10 0 778.28 791.99 34.25 o 4 10 0 205.60 236.36 16.52 o 5 10 0 512.03 501.43 42.02 o 6 10 0 220.88 190.09 17.85 o -6 11 0 424.79 397.29 22.25 o -5 11 0 1040.15 1026.66 60.43 o -4 11 0 105.41 66.00 11.82 o -3 11 0 11.95 11.29 17.45 o -2 11 0 2321.91 2503.10 100.39 o -1 11 0 2127.59 2267.43 84.62 o 0 11 0 432.11 400.01 27.65 o 1 11 0 96.33 108.55 8.84 o 2 11 0 1067.57 1069.84 52.48 o 3 11 0 706.49 737.90 34.98 o 4 11 0 7.63 5.67 6.99 o 5 11 0 177.67 196.22 24.98 o -6 12 0 720.24 657.88 41.91 o -5 12 0 85.19 79.06 14.13 o -4 12 0 278.89 261.52 15.69 o -3 12 0 1149.29 1080.03 90.40 o -2 12 0 1088.94 1149.88 52.86 o -1 12 0 3750.65 4062.99 205.95 o 0 12 0 77.24 117.82 27.63 o 1 12 0 874.47 828.03 52.05 o 2 12 0 2157.00 2218.85 101.19 o 3 12 0 406.81 434.36 63.15 o 4 12 0 99.24 62.38 10.47 o 5 12 0 320.53 273.31 29.58 o -5 13 0 0.94 -2.12 12.54 o -4 13 0 23.10 22.63 23.31 o -3 13 0 395.88 435.82 35.31 o -2 13 0 644.35 614.46 43.53 o -1 13 0 1003.09 895.11 51.57 o 0 13 0 4.71 -13.38 8.92 o 1 13 0 2483.67 2467.76 127.03 o 2 13 0 1929.42 1907.68 191.96 o 3 13 0 124.48 110.68 10.56 o 4 13 0 264.57 248.68 44.20 o -4 14 0 705.62 624.38 30.94 o -3 14 0 731.02 706.76 31.01 o -2 14 0 276.79 239.73 19.56 o -1 14 0 99.30 89.10 13.40 o 0 14 0 649.52 587.12 41.65 o 1 14 0 2025.22 1857.97 92.82 o 2 14 0 1120.37 966.18 120.24 o 3 14 0 11.21 9.33 19.72 o -2 15 0 281.79 278.78 20.22 o -1 15 0 188.78 159.35 20.91 o 0 15 0 325.76 286.04 23.60 o 1 15 0 1528.22 1507.71 138.36 o -1 -15 1 1536.52 1490.98 110.99 o 0 -15 1 1380.51 1231.12 106.50 o 1 -15 1 36.51 35.99 18.17 o 2 -15 1 9.76 15.53 12.46 o 3 -15 1 629.95 567.71 47.12 o -3 -14 1 0.32 12.29 18.66 o -2 -14 1 725.25 685.07 69.83 o -1 -14 1 1126.20 1161.15 76.88 o 0 -14 1 609.59 542.22 38.99 o 1 -14 1 1.99 7.42 9.77 o 2 -14 1 816.09 699.21 51.33 o 3 -14 1 942.40 913.34 57.39 o 4 -14 1 724.42 650.36 43.98 o -4 -13 1 18.79 -1.43 9.55 o -3 -13 1 812.63 756.30 62.52 o -2 -13 1 785.05 777.33 41.81 o -1 -13 1 2401.72 2295.10 159.58 o 0 -13 1 306.63 285.61 21.61 o 1 -13 1 202.37 181.61 20.22 o 2 -13 1 477.73 461.07 40.24 o 3 -13 1 1370.25 1352.64 56.44 o 4 -13 1 298.44 244.86 22.99 o 5 -13 1 346.02 378.82 24.25 o -5 -12 1 595.63 575.18 47.54 o -4 -12 1 19.25 14.12 8.05 o -3 -12 1 53.27 64.70 12.69 o -2 -12 1 1924.67 1927.91 199.24 o -1 -12 1 934.00 899.93 54.72 o 0 -12 1 71.58 83.00 10.72 o 1 -12 1 2237.09 2390.76 146.07 o 2 -12 1 883.52 843.21 27.16 o 3 -12 1 696.16 631.17 48.00 o 4 -12 1 0.46 6.15 17.97 o 5 -12 1 290.35 280.91 20.77 o 6 -12 1 865.30 871.56 42.82 o -5 -11 1 114.49 98.15 11.76 o -4 -11 1 51.83 50.62 10.29 o -3 -11 1 212.99 246.44 13.96 o -2 -11 1 780.79 739.46 61.55 o -1 -11 1 50.35 54.27 14.35 o 0 -11 1 12.89 17.60 10.14 o 1 -11 1 4429.13 4686.92 273.38 o 2 -11 1 3080.57 3011.87 228.63 o 3 -11 1 58.33 64.96 12.25 o 4 -11 1 73.09 80.00 13.73 o 5 -11 1 353.76 392.36 23.26 o 6 -11 1 899.27 894.01 83.29 o -6 -10 1 211.13 196.66 21.97 o -5 -10 1 0.03 -7.92 10.81 o -4 -10 1 1540.03 1628.29 113.06 o -3 -10 1 534.17 542.43 21.51 o -2 -10 1 939.72 1079.07 82.46 o -1 -10 1 122.68 152.15 13.57 o 0 -10 1 1203.26 1364.33 70.93 o 1 -10 1 2632.74 2514.99 151.68 o 2 -10 1 718.41 657.41 30.21 o 3 -10 1 376.74 342.57 20.75 o 4 -10 1 959.23 1036.60 43.79 o 5 -10 1 1058.53 1132.51 39.08 o 6 -10 1 486.82 518.93 23.64 o 7 -10 1 13.61 43.61 18.18 o -7 -9 1 929.63 894.51 60.33 o -6 -9 1 3.49 4.50 12.44 o -5 -9 1 320.50 309.73 21.40 o -4 -9 1 175.19 165.27 17.79 o -3 -9 1 291.48 323.33 23.57 o -2 -9 1 257.71 285.32 22.54 o -1 -9 1 1.25 2.24 13.26 o 0 -9 1 2435.79 2519.86 115.78 o 1 -9 1 2121.39 2178.53 121.90 o 2 -9 1 166.65 205.63 34.78 o 3 -9 1 16.20 34.85 11.37 o 4 -9 1 2157.95 2280.04 130.90 o 5 -9 1 2098.93 2154.20 115.33 o 6 -9 1 113.05 108.43 20.03 o 7 -9 1 212.54 262.40 21.98 o -7 -8 1 202.32 139.03 16.31 o -6 -8 1 230.96 211.25 25.96 o -5 -8 1 3215.22 3392.90 232.45 o -4 -8 1 878.36 959.37 63.00 o -3 -8 1 1442.80 1723.06 52.79 o -2 -8 1 18.79 26.94 8.12 o -1 -8 1 4129.14 4670.31 235.16 o 0 -8 1 1127.71 1138.50 44.03 o 1 -8 1 428.75 378.90 46.29 o 2 -8 1 48.00 48.04 11.86 o 3 -8 1 1344.39 1324.32 65.94 o 4 -8 1 2734.53 2964.00 211.85 o 5 -8 1 2653.95 2843.80 133.40 o 6 -8 1 544.11 550.42 82.81 o 7 -8 1 211.98 218.29 31.64 o 8 -8 1 1460.13 1476.78 100.79 o -7 -7 1 71.91 83.33 17.45 o -6 -7 1 1547.61 1591.97 92.22 o -5 -7 1 7096.20 7299.69 487.38 o -4 -7 1 2845.29 2847.70 204.34 o -3 -7 1 39.15 31.46 9.36 o -2 -7 1 287.36 322.13 24.79 o -1 -7 1 1122.30 1213.06 79.58 o 0 -7 1 1564.90 1765.18 66.11 o 1 -7 1 70.21 114.66 22.17 o 2 -7 1 31.35 33.25 9.17 o 3 -7 1 1481.74 1375.13 77.18 o 4 -7 1 3311.60 3354.36 191.08 o 5 -7 1 10.96 1.09 18.20 o 6 -7 1 611.41 592.89 48.55 o 7 -7 1 1972.74 2248.77 73.62 o 8 -7 1 1389.74 1449.02 81.97 o -8 -6 1 479.14 488.07 23.46 o -7 -6 1 64.99 71.58 18.97 o -6 -6 1 71.50 79.99 12.06 o -5 -6 1 8365.71 8332.91 650.97 o -4 -6 1 3644.96 3805.51 302.72 o -3 -6 1 120.67 160.12 14.41 o -2 -6 1 6170.50 7623.81 316.72 o -1 -6 1 752.11 623.41 31.46 o 0 -6 1 107.60 93.30 9.45 o 1 -6 1 12.65 -2.05 7.72 o 2 -6 1 3493.63 3382.25 147.08 o 3 -6 1 3212.75 2881.67 166.08 o 4 -6 1 1231.05 1348.96 82.82 o 5 -6 1 176.47 193.40 16.39 o 6 -6 1 5.06 0.18 17.71 o 7 -6 1 676.74 792.30 40.76 o 8 -6 1 660.71 686.37 32.03 o -8 -5 1 198.78 181.83 30.95 o -7 -5 1 85.07 88.07 13.81 o -6 -5 1 413.20 422.56 32.61 o -5 -5 1 683.61 663.19 23.74 o -4 -5 1 505.22 467.08 34.59 o -3 -5 1 1017.56 973.38 101.39 o -2 -5 1 6033.05 6933.89 383.38 o -1 -5 1 6059.00 6407.90 261.79 o 0 -5 1 957.63 1009.96 53.50 o 1 -5 1 183.89 179.43 14.20 o 2 -5 1 329.09 253.76 22.57 o 3 -5 1 6548.43 6857.76 346.86 o 4 -5 1 268.75 252.30 11.42 o 5 -5 1 416.97 380.49 33.94 o 6 -5 1 5685.37 5917.22 209.06 o 7 -5 1 1488.18 1451.83 59.70 o 8 -5 1 79.83 90.28 42.35 o -8 -4 1 27.12 54.87 13.91 o -7 -4 1 103.45 110.26 31.14 o -6 -4 1 6149.73 6409.92 426.89 o -5 -4 1 1.33 0.69 9.91 o -4 -4 1 0.27 23.04 10.90 o -3 -4 1 3754.95 4148.23 309.51 o -2 -4 1 7080.50 7639.48 520.12 o -1 -4 1 714.15 836.30 52.68 o 0 -4 1 440.26 562.67 31.91 o 1 -4 1 3339.05 2777.79 138.21 o 2 -4 1 1346.44 1236.55 86.63 o 3 -4 1 1484.71 1283.59 40.22 o 4 -4 1 1424.20 1471.49 59.94 o 5 -4 1 112.95 130.40 19.51 o 6 -4 1 1967.98 2080.27 104.35 o 7 -4 1 340.76 383.61 22.20 o 8 -4 1 62.76 48.97 19.27 o 9 -4 1 836.32 821.19 77.74 o -8 -3 1 0.89 -7.57 15.59 o -7 -3 1 1539.45 1574.95 111.29 o -6 -3 1 9.80 12.17 14.92 o -5 -3 1 107.59 76.99 25.43 o -4 -3 1 2528.39 2328.14 202.94 o -3 -3 1 10855.27 10823.37 811.75 o -2 -3 1 11469.80 12611.86 1225.18 o -1 -3 1 463.23 557.24 35.45 o 0 -3 1 808.41 876.81 53.10 o 1 -3 1 12886.91 11871.63 897.12 o 2 -3 1 65.43 53.49 13.02 o 3 -3 1 1026.48 940.03 33.01 o 4 -3 1 2155.77 2044.00 76.28 o 5 -3 1 1205.48 1196.55 47.07 o 6 -3 1 3528.99 3361.68 101.68 o 7 -3 1 90.94 77.86 16.97 o 8 -3 1 7.63 40.42 16.50 o 9 -3 1 784.33 767.64 76.64 o -9 -2 1 71.07 51.49 16.87 o -8 -2 1 721.12 770.65 47.60 o -7 -2 1 1215.48 1151.95 42.55 o -6 -2 1 1163.34 1127.54 66.28 o -5 -2 1 56.98 57.44 13.70 o -4 -2 1 864.54 802.72 44.72 o -3 -2 1 7182.19 6528.17 245.33 o -2 -2 1 750.34 906.43 42.66 o -1 -2 1 4415.13 5228.41 247.44 o 0 -2 1 13670.25 14156.42 2249.83 o 1 -2 1 2773.24 2383.14 99.99 o 2 -2 1 4165.56 3433.12 118.70 o 3 -2 1 18.55 23.43 4.86 o 4 -2 1 5244.38 5065.84 158.24 o 5 -2 1 2982.78 3007.84 85.58 o 6 -2 1 120.51 134.11 19.40 o 7 -2 1 97.87 81.92 20.61 o 8 -2 1 476.93 489.27 48.21 o 9 -2 1 1438.07 1375.46 115.64 o -9 -1 1 705.28 652.67 43.68 o -8 -1 1 1768.62 1618.82 65.97 o -7 -1 1 665.55 657.90 33.67 o -6 -1 1 257.63 252.23 20.75 o -5 -1 1 131.35 150.57 10.69 o -4 -1 1 8367.48 7712.45 297.09 o -3 -1 1 331.75 201.57 13.09 o -2 -1 1 621.35 510.42 18.66 o -1 -1 1 3217.64 2966.43 359.77 o 1 -1 1 25434.68 23560.55 1391.94 o 2 -1 1 1766.16 1823.55 61.45 o 3 -1 1 420.60 374.71 16.48 o 4 -1 1 1236.42 1199.86 37.30 o 5 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