#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203388.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_2203388_Fobs loop_ _publ_author_name 'Liu, Lihua' 'Zhang, Qian-Feng' 'Leung, Wa-Hung' _publ_section_title ; Bis{tri-\m-chloro-bis[(\h^6^-p-cymene)ruthenium(II)]} di-\m-chloro-bis[dichloromercurate(II)] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m506 _journal_page_last m508 _journal_volume 60 _journal_year 2004 _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 107.055 _cell_angle_gamma 90.000 _cell_length_a 20.0879 _cell_length_b 11.1018 _cell_length_c 23.7560 _exptl_crystal_F_000 3344.00 _reflns_d_resolution_high 0.7499 _[local]_cod_data_source_file cf6331Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zhang38 in C2/c [4-Me(EtPh)Ru]2Cl3HgCl2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1084.70 _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 7790.67 8156.15 648.51 o 4 0 0 16403.77 15423.22 2129.93 o 6 0 0 127172.34 113399.53 6160.89 o 8 0 0 409745.09 411862.28 12286.40 o 10 0 0 16298.76 16976.13 827.77 o 12 0 0 44154.30 43090.00 5404.29 o 14 0 0 496920.88 484669.28 20714.32 o 16 0 0 5608.76 5304.67 508.74 o 18 0 0 76829.54 79411.25 3916.52 o 20 0 0 14200.38 13911.27 1208.02 o 22 0 0 36158.95 34460.29 2110.85 o 24 0 0 18510.94 19379.14 1487.77 o 1 1 0 445415.53 518364.13 12081.70 o 3 1 0 271217.78 295218.97 7071.16 o 5 1 0 4367.92 3521.25 180.45 o 7 1 0 884.19 1246.21 341.38 o 9 1 0 31128.13 27138.32 740.77 o 11 1 0 81788.80 77773.09 2103.36 o 13 1 0 106663.73 103725.64 2402.80 o 15 1 0 116916.43 123548.42 6039.33 o 17 1 0 32467.10 37208.87 1800.85 o 19 1 0 4161.95 3768.64 524.81 o 21 1 0 96.94 -107.18 339.14 o 23 1 0 9844.31 9902.01 772.65 o 0 2 0 1090777.63 1219631.88 35728.27 o 2 2 0 34304.53 37712.04 810.12 o 4 2 0 12088.32 13427.15 530.43 o 6 2 0 194980.19 204605.88 4213.24 o 8 2 0 294401.28 302845.22 7352.98 o 10 2 0 27649.10 27408.66 927.48 o 12 2 0 61984.84 53786.46 2703.96 o 14 2 0 82498.50 69571.28 2993.67 o 16 2 0 41162.47 38106.29 1274.00 o 18 2 0 12678.34 13370.84 690.21 o 20 2 0 10217.62 10751.15 835.63 o 22 2 0 6840.44 7232.34 711.40 o 24 2 0 270.63 -43.04 534.07 o 1 3 0 123759.92 133324.81 3230.09 o 3 3 0 179477.95 200725.86 4137.37 o 5 3 0 14665.64 15861.61 548.33 o 7 3 0 2990.32 3231.53 189.53 o 9 3 0 562.96 698.34 121.41 o 11 3 0 26626.27 25364.26 833.81 o 13 3 0 26089.34 24645.79 871.28 o 15 3 0 41170.61 34790.23 2118.85 o 17 3 0 52704.12 46837.03 2471.71 o 19 3 0 1022.91 926.24 308.99 o 21 3 0 120.37 626.33 408.72 o 23 3 0 1049.30 1206.32 468.92 o 0 4 0 414834.41 466489.84 13718.84 o 2 4 0 121663.91 131608.05 3213.09 o 4 4 0 155851.45 168603.06 4103.69 o 6 4 0 47999.59 50221.11 1316.41 o 8 4 0 6790.75 7337.67 337.55 o 10 4 0 19794.98 18876.30 647.98 o 12 4 0 129408.55 124804.87 3933.80 o 14 4 0 19859.45 17875.19 889.35 o 16 4 0 66825.41 59981.48 2526.68 o 18 4 0 42110.60 38465.01 3677.35 o 20 4 0 30173.80 29654.74 1119.46 o 22 4 0 11176.27 9730.15 882.90 o 1 5 0 229820.75 254296.09 5335.42 o 3 5 0 110759.58 116087.49 2865.65 o 5 5 0 1018.17 1304.61 158.99 o 7 5 0 6765.38 6404.84 310.02 o 9 5 0 1220.99 1116.88 224.29 o 11 5 0 50803.32 47862.61 1355.33 o 13 5 0 61877.54 59713.87 1685.58 o 15 5 0 39870.74 36463.93 1178.27 o 17 5 0 46085.76 40389.39 1472.43 o 19 5 0 608.22 754.58 287.86 o 21 5 0 6607.24 6309.06 1303.39 o 23 5 0 348.65 -23.27 422.32 o 0 6 0 3280.38 3910.07 256.12 o 2 6 0 301296.59 323023.75 6773.77 o 4 6 0 36979.45 36340.93 1002.45 o 6 6 0 90769.02 92233.02 2344.31 o 8 6 0 20870.81 21136.11 687.84 o 10 6 0 1235.18 1342.76 222.62 o 12 6 0 186559.23 183898.59 4608.04 o 14 6 0 21397.30 20403.78 1176.63 o 16 6 0 123680.90 116360.70 3834.83 o 18 6 0 18483.66 16130.34 1544.99 o 20 6 0 17381.46 16774.95 1856.53 o 22 6 0 14457.34 13859.50 1055.10 o 1 7 0 92533.57 93593.16 2050.32 o 3 7 0 7481.99 7030.92 285.32 o 5 7 0 16341.68 15943.96 550.77 o 7 7 0 3458.78 3363.48 341.68 o 9 7 0 10486.92 11817.35 656.20 o 11 7 0 1060.95 947.34 314.70 o 13 7 0 38493.01 34566.67 1366.72 o 15 7 0 15863.82 15778.14 1258.88 o 17 7 0 5307.33 5436.54 1589.50 o 19 7 0 4332.54 4127.18 592.63 o 21 7 0 1206.17 723.83 465.23 o 0 8 0 7534.71 7031.93 648.51 o 2 8 0 57788.18 57712.93 1555.75 o 4 8 0 46412.90 47676.34 1333.30 o 6 8 0 57947.57 55857.42 1897.22 o 8 8 0 11858.05 11454.58 647.39 o 10 8 0 7375.63 6804.92 724.81 o 12 8 0 35284.80 34752.87 1366.72 o 14 8 0 559.60 710.44 309.33 o 16 8 0 28659.28 26816.46 1227.12 o 18 8 0 7364.85 7159.69 687.81 o 20 8 0 17955.81 16387.79 1083.45 o 1 9 0 79270.00 79116.30 2576.07 o 3 9 0 14205.30 14367.92 732.44 o 5 9 0 6221.61 6225.74 775.67 o 7 9 0 4726.46 3786.59 422.60 o 9 9 0 18883.41 18368.39 1303.39 o 11 9 0 19635.32 17947.61 885.63 o 13 9 0 8125.27 7127.34 579.90 o 15 9 0 10554.21 10354.10 728.32 o 17 9 0 1316.08 1756.79 390.44 o 19 9 0 12344.80 12181.42 1659.43 o 0 10 0 1428.02 1500.48 470.49 o 2 10 0 2332.62 3249.81 527.71 o 4 10 0 450.12 832.27 319.11 o 6 10 0 6000.45 6569.31 525.95 o 8 10 0 12042.86 12730.67 728.32 o 10 10 0 10059.77 9684.67 660.83 o 12 10 0 109.09 -174.11 289.64 o 14 10 0 62.66 -258.69 258.69 o 16 10 0 529.56 716.86 356.64 o 1 11 0 5372.47 4838.21 826.54 o 3 11 0 20766.44 22510.89 2104.49 o 5 11 0 3781.11 2971.04 421.46 o 7 11 0 0.36 89.01 343.33 o 9 11 0 9061.27 9928.77 687.46 o 11 11 0 20160.24 20810.85 1033.56 o 13 11 0 88.71 508.30 332.89 o 15 11 0 1837.40 1623.29 448.50 o 0 12 0 80441.34 82081.62 3929.24 o 2 12 0 23892.53 23416.47 1069.99 o 4 12 0 129.10 472.42 296.31 o 6 12 0 9400.74 10322.42 704.76 o 8 12 0 19587.11 21101.78 1038.26 o 10 12 0 1748.71 1664.55 470.49 o 12 12 0 4982.73 4914.32 601.63 o 1 13 0 478.74 678.74 345.39 o 3 13 0 1810.25 1469.32 400.05 o 5 13 0 2598.94 2750.18 495.92 o 7 13 0 42.66 352.95 332.32 o 9 13 0 20.90 342.74 386.32 o 0 14 0 748.24 699.38 572.22 o 2 14 0 11705.83 11334.16 812.80 o 4 14 0 7189.31 7812.72 704.76 o -25 1 1 223.70 -63.58 432.34 o -23 1 1 1943.46 2266.70 565.86 o -21 1 1 4666.82 4375.79 915.55 o -19 1 1 496.56 166.15 278.94 o -17 1 1 6879.55 7218.24 510.42 o -15 1 1 2587.69 2670.90 303.92 o -13 1 1 35019.08 36092.12 1004.73 o -11 1 1 663.13 647.55 193.27 o -9 1 1 3428.79 4243.31 365.97 o -7 1 1 15180.61 14164.79 441.34 o -3 1 1 36416.75 39230.96 915.33 o -1 1 1 87833.45 98814.20 2032.81 o 1 1 1 92097.48 110863.30 3171.57 o 3 1 1 26406.76 29844.96 745.33 o 5 1 1 1238.39 1569.39 124.01 o 7 1 1 11127.97 9314.79 402.11 o 9 1 1 5806.36 6005.91 963.03 o 11 1 1 36211.39 34292.29 1390.06 o 13 1 1 21326.66 18664.79 1202.40 o 15 1 1 26868.51 27561.79 1329.27 o 17 1 1 2375.38 2364.07 498.48 o 19 1 1 331.38 -181.34 307.77 o 21 1 1 2799.26 3183.46 510.39 o 23 1 1 520.99 895.71 408.45 o -24 2 1 4785.88 4390.69 680.30 o -22 2 1 9203.23 10284.23 816.52 o -20 2 1 12632.70 13664.19 722.37 o -18 2 1 6839.41 7325.22 530.70 o -16 2 1 26160.67 25780.99 1203.52 o -14 2 1 61634.58 52043.74 1986.49 o -12 2 1 1185.11 1163.29 218.66 o -10 2 1 10045.12 9797.64 385.05 o -8 2 1 126765.36 121622.45 2641.49 o -6 2 1 56575.63 55414.34 1246.23 o -4 2 1 28003.72 29707.07 792.89 o -2 2 1 59872.90 64604.59 1359.81 o 0 2 1 301130.13 341608.88 6982.94 o 2 2 1 5833.39 6468.64 200.73 o 4 2 1 4908.69 5726.21 227.59 o 6 2 1 53121.47 55771.14 1214.31 o 8 2 1 13264.49 13579.68 390.02 o 10 2 1 10514.19 10500.50 350.08 o 12 2 1 5345.59 4811.54 374.18 o 14 2 1 24022.48 19609.85 796.94 o 16 2 1 342.03 616.92 293.02 o 18 2 1 1147.61 1453.53 463.42 o 20 2 1 14370.60 17018.32 1252.52 o 22 2 1 1287.09 1536.34 743.88 o 24 2 1 1821.65 2250.59 522.32 o -23 3 1 9382.48 9742.60 857.81 o -21 3 1 29871.15 29840.17 1139.20 o -19 3 1 10326.99 9661.54 602.46 o -17 3 1 19080.47 17990.25 785.36 o -15 3 1 9319.64 8389.16 622.62 o -13 3 1 35748.26 30846.53 2040.91 o -11 3 1 30901.11 29510.10 921.56 o -9 3 1 77283.76 75340.88 1955.30 o -7 3 1 141314.56 144922.23 3567.82 o -5 3 1 10355.98 10260.92 364.01 o -3 3 1 64704.99 65814.45 1639.57 o -1 3 1 118506.47 128789.64 2675.22 o 1 3 1 101427.34 107407.09 2239.93 o 3 3 1 91080.98 102200.70 2136.38 o 5 3 1 170873.92 191389.00 3960.25 o 7 3 1 319570.28 350138.66 7189.24 o 9 3 1 26949.87 24175.06 618.34 o 11 3 1 27525.91 25449.05 985.04 o 13 3 1 24923.31 21559.68 804.88 o 15 3 1 47071.59 41213.04 2451.83 o 17 3 1 2502.55 2863.54 492.12 o 19 3 1 17975.44 21331.42 1178.06 o 21 3 1 49459.77 51522.04 2115.09 o 23 3 1 10707.62 13083.62 1767.52 o -24 4 1 1622.57 2238.01 775.67 o -22 4 1 25483.46 26235.56 1063.41 o -20 4 1 7298.70 7032.34 545.34 o -18 4 1 503.07 908.88 296.16 o -16 4 1 6692.33 6648.35 465.30 o -14 4 1 128042.89 121253.98 3173.93 o -12 4 1 13557.45 12650.88 884.53 o -10 4 1 2125.03 2550.26 242.58 o -8 4 1 261512.28 274613.59 6665.54 o -6 4 1 82939.70 86349.89 2175.54 o -4 4 1 13243.68 15819.78 491.55 o -2 4 1 2561.29 2185.72 192.16 o 0 4 1 215730.55 230137.70 4267.92 o 2 4 1 49229.45 49987.05 1094.74 o 4 4 1 43739.81 45737.95 1018.10 o 6 4 1 194722.02 217219.95 4501.91 o 8 4 1 28755.19 30491.68 842.09 o 10 4 1 7601.27 7286.07 668.42 o 12 4 1 1263.43 1735.74 268.25 o 14 4 1 54506.00 51327.87 1526.04 o 16 4 1 9651.06 8684.79 529.41 o 18 4 1 1211.21 926.83 302.21 o 20 4 1 34708.00 31370.93 3058.19 o 22 4 1 423.09 884.27 436.51 o -23 5 1 1489.70 1710.40 546.50 o -21 5 1 14406.56 15275.58 1186.01 o -19 5 1 3541.22 3726.23 418.58 o -17 5 1 27351.17 24638.40 1631.68 o -15 5 1 471.00 936.48 266.66 o -13 5 1 97290.67 94075.90 2488.71 o -11 5 1 146385.30 137096.02 3467.66 o -9 5 1 20697.12 19097.87 642.12 o -7 5 1 53968.62 57152.79 1504.91 o -5 5 1 29821.97 31024.48 870.81 o -3 5 1 247061.33 264455.50 6394.00 o -1 5 1 944.08 1231.36 112.34 o 1 5 1 302823.53 327934.94 6070.29 o 3 5 1 215630.70 229943.11 4765.41 o 5 5 1 4780.22 3887.60 229.42 o 7 5 1 125968.53 137213.00 2902.98 o 11 5 1 100858.30 100869.79 2618.45 o 13 5 1 492.01 639.64 240.32 o 15 5 1 116136.58 111244.55 2972.82 o 17 5 1 21161.79 20612.83 850.40 o 19 5 1 5812.84 5020.67 656.20 o 21 5 1 6337.10 4325.50 630.04 o 23 5 1 1780.18 1754.80 762.96 o -22 6 1 1970.39 2298.99 583.49 o -20 6 1 9.64 37.99 363.42 o -18 6 1 649.68 798.82 394.02 o -16 6 1 2817.80 2843.62 462.48 o -14 6 1 99990.65 90686.24 5288.00 o -12 6 1 18076.86 17625.96 664.19 o -10 6 1 127680.14 125692.70 3186.22 o -8 6 1 58585.17 57287.84 1534.14 o -6 6 1 18314.07 18411.24 604.65 o -4 6 1 171.04 506.32 168.39 o -2 6 1 61506.26 62823.80 1401.84 o 0 6 1 189983.59 197337.03 4173.87 o 2 6 1 46060.59 47118.59 1077.03 o 4 6 1 268136.50 283299.25 6864.08 o 6 6 1 17597.44 18457.81 602.72 o 8 6 1 879.56 958.42 189.62 o 10 6 1 1456.29 1615.24 359.59 o 12 6 1 34333.61 30848.59 1236.31 o 14 6 1 45727.54 41857.91 1604.97 o 16 6 1 9345.07 8605.29 692.35 o 18 6 1 31600.95 28860.55 1375.62 o 20 6 1 16580.48 12767.52 974.81 o 22 6 1 93.72 194.27 521.35 o -21 7 1 53.99 -392.20 515.00 o -19 7 1 1204.87 714.87 406.91 o -17 7 1 3227.59 3240.24 507.96 o -15 7 1 63272.09 59715.80 2144.47 o -13 7 1 1184.27 1167.33 336.37 o -11 7 1 96846.71 96445.96 3102.09 o -9 7 1 18053.47 17946.27 1068.14 o -7 7 1 7301.14 7871.47 379.98 o -5 7 1 2387.05 2679.83 280.97 o -3 7 1 18085.26 18032.29 502.96 o -1 7 1 76640.37 77515.74 1717.94 o 1 7 1 2196.08 2352.87 190.88 o 3 7 1 139558.78 145420.16 3624.17 o 5 7 1 22425.82 23421.61 939.58 o 7 7 1 4133.75 4414.20 391.05 o 9 7 1 904.20 1320.10 298.83 o 11 7 1 4952.28 4739.79 591.29 o 13 7 1 47853.66 47723.46 1757.83 o 15 7 1 1008.18 816.65 432.34 o 17 7 1 20642.26 19721.37 1042.90 o 19 7 1 9055.52 8416.74 1227.09 o 21 7 1 85.01 -174.33 412.27 o -20 8 1 814.46 -97.80 451.42 o -18 8 1 78.78 51.35 353.04 o -16 8 1 26948.96 24127.25 1544.99 o -14 8 1 8480.17 7352.41 1138.08 o -12 8 1 16222.53 15513.08 804.71 o -10 8 1 73236.66 74344.74 2810.23 o -8 8 1 555.72 813.63 291.29 o -6 8 1 1445.03 2123.37 737.53 o -4 8 1 4288.69 3987.95 276.34 o -2 8 1 225502.03 222654.70 6676.22 o 0 8 1 7228.77 7458.24 368.13 o 2 8 1 17397.10 18053.70 623.74 o 4 8 1 130546.51 130727.70 3303.64 o 6 8 1 1543.54 1543.62 318.35 o 8 8 1 9831.91 9036.92 579.48 o 10 8 1 100.02 -102.82 258.90 o 12 8 1 61426.47 60534.62 2122.01 o 14 8 1 1592.77 1835.88 392.88 o 16 8 1 12766.70 12576.54 966.41 o 18 8 1 18732.90 19792.20 1096.53 o 20 8 1 2652.12 2373.71 574.62 o -19 9 1 2214.92 2457.88 490.62 o -17 9 1 406.19 664.53 406.91 o -15 9 1 72658.61 71977.27 2535.57 o -13 9 1 16999.83 17007.62 881.17 o -11 9 1 44893.69 44730.41 1663.44 o -9 9 1 119107.15 120379.81 3821.41 o -7 9 1 18770.51 17104.67 985.49 o -5 9 1 26278.23 24756.62 1033.56 o -3 9 1 12057.30 12099.56 655.64 o -1 9 1 164703.11 169660.53 5183.62 o 1 9 1 24866.71 25019.12 1029.50 o 3 9 1 60518.08 61126.63 2072.54 o 5 9 1 211086.69 215631.89 5354.28 o 7 9 1 2127.63 2070.39 373.07 o 9 9 1 441.83 447.86 302.16 o 11 9 1 15127.25 13532.16 759.75 o 13 9 1 71627.67 69334.64 2427.72 o 15 9 1 2741.14 3151.09 756.60 o 17 9 1 11245.78 10475.06 791.10 o 19 9 1 52370.82 55390.78 3153.56 o -18 10 1 2147.73 2568.63 712.09 o -16 10 1 16017.56 16256.44 938.81 o -14 10 1 18697.74 17931.56 939.33 o -12 10 1 82193.06 82054.39 2800.77 o -10 10 1 87693.00 85485.36 2868.14 o -8 10 1 2770.18 2473.27 395.63 o -6 10 1 26421.36 25888.37 1284.31 o -4 10 1 3851.94 3967.96 431.31 o -2 10 1 128781.68 126030.03 3969.76 o 0 10 1 15083.14 15432.22 773.27 o 2 10 1 177497.02 181887.03 5579.25 o 4 10 1 192891.25 194807.97 5965.89 o 6 10 1 1930.46 2343.29 391.05 o 8 10 1 33630.54 34274.29 1371.01 o 10 10 1 42852.88 43276.21 1649.78 o 12 10 1 48884.93 46935.23 1789.25 o 14 10 1 7915.08 7391.54 632.71 o 16 10 1 65019.35 66014.35 2441.19 o -15 11 1 48180.61 46652.00 1860.99 o -13 11 1 17090.69 17707.11 943.98 o -11 11 1 34419.31 34881.25 1442.95 o -9 11 1 95758.23 96053.66 3200.84 o -7 11 1 1130.05 1309.43 359.33 o -5 11 1 4123.88 4189.12 467.56 o -3 11 1 1398.95 1483.58 346.09 o -1 11 1 102252.11 102795.77 3331.36 o 1 11 1 54341.62 53072.31 1897.22 o 3 11 1 52827.81 53679.80 1924.13 o 5 11 1 88965.50 90899.68 3012.13 o 7 11 1 8461.88 8031.89 1004.56 o 9 11 1 8918.29 8428.04 645.71 o 11 11 1 557.22 328.90 406.91 o 13 11 1 68982.01 69782.63 2508.45 o 15 11 1 10235.95 10744.69 1188.94 o -14 12 1 9056.93 7820.32 966.41 o -12 12 1 65159.35 66603.66 2427.67 o -10 12 1 6944.69 8333.27 660.47 o -8 12 1 9347.37 9081.63 674.19 o -6 12 1 3979.43 3836.61 483.30 o -4 12 1 13890.77 13678.86 786.41 o -2 12 1 19599.45 19795.77 961.97 o 0 12 1 6234.75 6537.55 1106.29 o 2 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