#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205717.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_2205717_Fobs loop_ _publ_author_name 'Jia, Linfang' 'Fu, Wenfu' 'Yu, Mingming' 'Zhang, Junfeng' 'Chen, Yong' _publ_section_title ; (Trans-dichloro-\kCl)bis[(dicyclohexylphosphino)methane-\k^2^P,P'] ruthenium(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m858 _journal_page_last m859 _journal_volume 61 _journal_year 2005 _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 108.098 _cell_angle_gamma 90.000 _cell_length_a 24.1202 _cell_length_b 10.7322 _cell_length_c 21.7803 _exptl_crystal_F_000 2120.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file hb6174Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040828F in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 587.00 _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 4 0 0 256.44 145.30 18.62 o 6 0 0 3972.16 3833.14 178.93 o 8 0 0 17146.70 17357.04 720.92 o 10 0 0 31784.20 32423.16 900.59 o 12 0 0 90.34 124.83 100.17 o 14 0 0 18873.09 19015.61 630.71 o 16 0 0 31306.76 30148.16 621.55 o 18 0 0 13389.30 12707.55 351.47 o 20 0 0 25899.54 25650.14 582.54 o 22 0 0 9162.53 9106.42 604.26 o 24 0 0 1530.82 1865.51 252.49 o 26 0 0 123.11 83.40 122.86 o 1 1 0 183149.52 94986.79 2284.18 o 3 1 0 13279.82 14089.85 215.94 o 5 1 0 49355.89 50742.25 626.11 o 7 1 0 15598.34 15679.84 218.13 o 9 1 0 1526.62 1506.08 51.71 o 11 1 0 464.04 352.33 48.01 o 13 1 0 2697.13 2616.55 132.31 o 15 1 0 8097.87 7794.26 169.00 o 17 1 0 15582.83 15809.52 278.20 o 19 1 0 19831.15 19421.51 377.27 o 21 1 0 9658.66 9239.80 218.74 o 23 1 0 2791.29 2641.48 133.57 o 25 1 0 286.11 268.84 120.55 o 27 1 0 22.20 43.44 92.89 o 0 2 0 46930.48 46193.67 813.46 o 2 2 0 21665.44 22671.98 348.27 o 4 2 0 91154.45 89876.58 1587.55 o 6 2 0 10616.06 11385.04 148.79 o 8 2 0 30770.02 33006.18 483.49 o 10 2 0 652.43 563.09 44.14 o 12 2 0 13765.36 13310.18 188.44 o 14 2 0 11242.68 10755.13 193.26 o 16 2 0 14158.76 14151.60 253.34 o 18 2 0 13610.09 13771.52 259.99 o 20 2 0 7233.90 7703.29 192.77 o 22 2 0 1154.70 1146.26 102.67 o 24 2 0 616.50 651.16 94.07 o 26 2 0 6.22 4.26 103.71 o 1 3 0 20318.06 20976.17 292.62 o 3 3 0 3416.55 3609.40 99.75 o 5 3 0 36152.61 36613.06 676.85 o 7 3 0 49835.44 53458.46 660.33 o 9 3 0 18155.60 18531.31 296.65 o 11 3 0 2776.56 2661.48 72.77 o 13 3 0 14633.71 14993.60 214.85 o 15 3 0 15240.32 14767.93 256.22 o 17 3 0 3717.85 3459.61 164.35 o 19 3 0 4829.01 4744.29 148.54 o 21 3 0 4811.84 5143.49 201.63 o 23 3 0 1975.07 2241.93 125.07 o 25 3 0 324.63 322.05 103.97 o 0 4 0 70100.61 74325.41 1891.99 o 2 4 0 28916.04 31542.53 500.91 o 4 4 0 71529.52 75750.11 1820.48 o 6 4 0 14585.59 16642.40 241.55 o 8 4 0 8073.70 7771.11 141.43 o 10 4 0 899.95 912.24 50.00 o 12 4 0 231.16 247.47 43.05 o 14 4 0 4090.54 4149.27 106.16 o 16 4 0 8074.04 7917.89 179.68 o 18 4 0 3567.82 3607.45 133.29 o 20 4 0 9127.65 8752.47 208.21 o 22 4 0 6368.05 6608.52 194.38 o 24 4 0 4347.65 4687.86 258.63 o 1 5 0 17757.44 17421.49 256.16 o 3 5 0 43270.55 43996.16 688.63 o 5 5 0 29060.29 31810.27 524.87 o 7 5 0 19461.77 19913.82 362.96 o 9 5 0 8096.32 7887.92 230.07 o 11 5 0 408.02 308.48 36.81 o 13 5 0 92.94 81.24 37.47 o 15 5 0 1798.48 1843.88 135.04 o 17 5 0 2154.04 2158.07 130.70 o 19 5 0 4777.90 4884.60 407.38 o 21 5 0 7793.21 7928.45 309.10 o 23 5 0 8969.65 9153.48 343.17 o 25 5 0 4230.43 4295.74 247.78 o 0 6 0 33936.25 34814.41 705.66 o 2 6 0 30076.87 30408.47 420.10 o 4 6 0 7821.27 7850.93 157.86 o 6 6 0 1782.26 1760.19 93.65 o 8 6 0 10479.89 11094.22 252.90 o 10 6 0 3710.91 3690.96 140.20 o 12 6 0 7976.22 8039.06 161.42 o 14 6 0 6333.87 6107.00 174.43 o 16 6 0 1595.80 1789.39 126.24 o 18 6 0 1182.80 1425.88 128.75 o 20 6 0 2569.64 2737.54 198.03 o 22 6 0 3573.12 4204.01 241.20 o 24 6 0 4165.96 4538.18 541.40 o 1 7 0 6933.73 6530.19 189.49 o 3 7 0 9365.09 9344.89 228.66 o 5 7 0 6775.16 7412.07 162.38 o 7 7 0 7369.40 7493.30 169.35 o 9 7 0 12354.66 11882.87 230.98 o 11 7 0 13906.25 14541.09 267.61 o 13 7 0 5283.35 5134.50 136.12 o 15 7 0 1880.41 2025.60 115.92 o 17 7 0 2219.55 2145.68 178.44 o 19 7 0 3367.23 3308.32 243.58 o 21 7 0 1856.16 2180.28 193.85 o 0 8 0 8884.15 8724.76 428.90 o 2 8 0 3481.21 3551.52 157.62 o 4 8 0 4037.12 3737.35 156.54 o 6 8 0 10532.02 10401.56 268.64 o 8 8 0 9673.23 9855.00 211.50 o 10 8 0 6657.55 7228.00 179.07 o 12 8 0 4914.32 4649.19 148.78 o 14 8 0 3228.46 2952.80 131.04 o 16 8 0 3209.26 3277.64 199.15 o 18 8 0 3137.29 3185.66 285.93 o 20 8 0 2703.31 2643.05 201.08 o 1 9 0 15246.17 13904.22 418.21 o 3 9 0 8178.22 8310.63 247.59 o 5 9 0 6511.78 6675.03 220.30 o 7 9 0 5181.79 5405.74 202.92 o 9 9 0 647.67 686.66 87.08 o 11 9 0 656.31 547.46 102.33 o 13 9 0 1061.63 984.13 95.67 o 15 9 0 1582.70 1445.91 131.87 o 17 9 0 4081.41 4122.68 238.34 o 19 9 0 4393.39 4299.59 306.14 o 0 10 0 18773.79 20395.33 791.81 o 2 10 0 18427.83 19025.07 612.14 o 4 10 0 9533.42 9205.70 275.87 o 6 10 0 1865.43 1817.06 162.49 o 8 10 0 10.99 -101.38 67.59 o 10 10 0 1.50 6.37 88.34 o 12 10 0 256.73 145.37 92.56 o 14 10 0 475.50 581.79 149.82 o 16 10 0 3446.80 3714.73 360.53 o 1 11 0 16272.46 15982.88 494.62 o 3 11 0 8778.61 9128.81 425.48 o 5 11 0 2855.82 2883.37 178.12 o 7 11 0 142.16 282.77 84.42 o 9 11 0 160.37 200.95 100.46 o 11 11 0 83.09 27.72 96.80 o 13 11 0 1379.94 1466.20 209.68 o 0 12 0 4276.68 3995.31 349.24 o 2 12 0 5340.87 5068.87 285.36 o 4 12 0 3396.44 3068.55 234.67 o 6 12 0 697.59 634.64 109.08 o 8 12 0 100.39 -119.43 105.08 o -27 1 1 486.81 550.27 121.58 o -25 1 1 137.19 172.55 81.83 o -23 1 1 206.75 193.64 81.73 o -21 1 1 496.92 384.95 76.81 o -19 1 1 6880.50 6634.27 175.87 o -17 1 1 8024.08 8153.72 182.81 o -15 1 1 154.00 88.68 43.80 o -13 1 1 4648.91 4595.57 82.34 o -11 1 1 6495.34 7379.08 107.07 o -9 1 1 1182.70 1126.69 39.26 o -7 1 1 4674.62 4945.72 74.24 o -5 1 1 15408.68 15420.06 167.26 o -3 1 1 4624.04 4828.46 76.09 o -1 1 1 8515.49 6096.05 504.09 o 1 1 1 1281.95 1005.42 114.43 o 3 1 1 19869.09 19579.63 254.72 o 5 1 1 4353.38 4692.39 82.90 o 7 1 1 375.23 300.50 41.44 o 9 1 1 484.98 499.22 65.67 o 11 1 1 7140.52 7460.86 189.18 o 13 1 1 17.09 -4.18 73.96 o 15 1 1 48.51 -74.32 82.90 o 17 1 1 1433.96 1500.29 120.52 o 19 1 1 272.93 195.86 68.27 o 21 1 1 67.47 137.62 81.34 o 23 1 1 1218.19 1187.58 108.66 o 25 1 1 27.26 39.06 85.44 o -26 2 1 538.88 631.55 216.46 o -24 2 1 30.55 -83.48 70.92 o -22 2 1 315.60 293.36 77.23 o -20 2 1 1901.58 1999.07 110.08 o -18 2 1 5163.82 5211.54 148.63 o -16 2 1 0.92 -17.60 44.78 o -14 2 1 1192.05 1248.13 66.78 o -12 2 1 77.12 -22.32 26.57 o -10 2 1 4963.88 5355.78 88.98 o -8 2 1 8615.54 9300.12 120.82 o -6 2 1 2692.74 2680.27 59.13 o -4 2 1 26895.90 27583.83 350.48 o -2 2 1 4916.43 5539.85 112.74 o 0 2 1 6774.91 6901.79 129.54 o 2 2 1 95.49 79.18 32.25 o 4 2 1 7262.71 7613.44 146.72 o 6 2 1 2324.79 2149.91 61.13 o 8 2 1 4138.55 4003.85 86.47 o 10 2 1 1522.85 1603.51 58.21 o 12 2 1 960.31 903.81 62.65 o 14 2 1 460.77 287.77 92.47 o 16 2 1 325.21 349.98 73.11 o 18 2 1 1416.10 1382.39 97.71 o 20 2 1 1.12 -45.62 63.36 o 22 2 1 836.01 1014.94 103.76 o 24 2 1 1327.68 1365.11 137.33 o 26 2 1 3.78 -163.20 115.40 o -25 3 1 8.77 -78.54 87.30 o -23 3 1 1041.90 1274.76 122.01 o -21 3 1 26.98 10.03 63.52 o -19 3 1 315.01 383.97 69.66 o -17 3 1 354.78 223.95 59.64 o -15 3 1 9950.10 10711.87 183.05 o -13 3 1 815.09 889.11 49.14 o -11 3 1 2984.77 3182.84 72.76 o -9 3 1 698.82 948.44 51.18 o -7 3 1 20397.08 21679.47 281.64 o -5 3 1 2995.45 2893.37 77.48 o -3 3 1 12966.08 13708.25 198.64 o -1 3 1 16209.62 16029.16 232.96 o 1 3 1 3834.99 3787.03 100.28 o 3 3 1 8.15 -18.88 28.12 o 5 3 1 40473.33 42876.07 642.68 o 7 3 1 5626.37 5903.85 120.64 o 9 3 1 928.56 731.40 99.27 o 11 3 1 4054.26 4072.97 133.42 o 13 3 1 3636.80 3432.64 125.76 o 15 3 1 3284.35 3291.12 137.01 o 17 3 1 107.48 65.78 70.46 o 19 3 1 129.81 6.28 80.52 o 21 3 1 623.90 565.94 84.47 o 23 3 1 1556.16 1509.07 117.55 o 25 3 1 340.57 306.43 93.09 o -26 4 1 261.50 444.32 139.01 o -24 4 1 638.60 687.19 218.31 o -22 4 1 515.50 581.14 133.54 o -20 4 1 285.01 272.39 77.99 o -18 4 1 440.04 516.01 82.28 o -16 4 1 749.82 762.43 73.95 o -14 4 1 1631.71 1704.71 86.18 o -12 4 1 1605.23 1430.57 58.51 o -10 4 1 1869.76 1718.09 56.08 o -8 4 1 4651.86 5008.66 94.35 o -6 4 1 14122.47 14855.32 193.88 o -4 4 1 16819.73 17283.86 252.24 o -2 4 1 20197.21 22011.88 301.73 o 0 4 1 4257.11 4813.13 109.14 o 2 4 1 11736.60 12820.83 332.56 o 4 4 1 41807.84 44778.50 1147.82 o 6 4 1 12059.90 12460.69 192.66 o 8 4 1 6716.95 6438.05 188.55 o 10 4 1 5.56 5.54 28.88 o 12 4 1 7439.52 7147.05 132.78 o 14 4 1 10021.16 9493.61 191.55 o 16 4 1 4755.90 4665.90 165.56 o 18 4 1 5.51 18.82 57.84 o 20 4 1 225.59 188.24 70.13 o 22 4 1 1612.76 1722.15 120.06 o 24 4 1 1005.08 1154.98 165.91 o -25 5 1 416.58 320.26 151.74 o -23 5 1 926.97 1086.99 235.85 o -21 5 1 1498.17 1697.13 172.76 o -19 5 1 379.83 331.24 86.16 o -17 5 1 1825.10 1662.13 124.29 o -15 5 1 495.82 293.86 50.56 o -13 5 1 7.93 -6.23 35.54 o -11 5 1 1284.23 1154.58 58.02 o -9 5 1 1119.17 980.92 51.91 o -7 5 1 1699.44 1596.86 55.30 o -5 5 1 8446.08 9515.96 172.69 o -3 5 1 561.73 726.25 48.20 o -1 5 1 8003.17 9483.51 152.25 o 1 5 1 2050.79 2384.80 100.48 o 3 5 1 5758.04 5953.34 160.01 o 5 5 1 1172.73 1250.76 83.84 o 7 5 1 197.61 181.58 32.18 o 9 5 1 15047.06 15178.81 238.95 o 11 5 1 414.64 493.79 47.00 o 13 5 1 4197.29 4256.77 107.69 o 15 5 1 7054.87 6559.52 256.52 o 17 5 1 11.55 -81.80 66.87 o 19 5 1 311.48 279.56 140.43 o 21 5 1 544.05 682.33 115.54 o 23 5 1 1277.16 1600.60 186.36 o -24 6 1 2.31 196.62 140.74 o -22 6 1 4.98 10.79 114.90 o -20 6 1 240.68 158.24 107.39 o -18 6 1 3.54 50.21 89.62 o -16 6 1 599.94 551.15 76.86 o -14 6 1 1031.57 1018.97 73.00 o -12 6 1 2367.93 2437.67 91.89 o -10 6 1 3193.72 3382.27 107.98 o -8 6 1 53.46 51.93 35.69 o -6 6 1 12875.54 13081.03 227.58 o -4 6 1 319.66 398.94 46.33 o -2 6 1 63.27 -5.88 30.42 o 0 6 1 10202.64 10192.04 282.29 o 2 6 1 682.58 850.09 80.71 o 4 6 1 8044.49 7798.27 199.21 o 6 6 1 9936.25 9695.38 231.13 o 8 6 1 787.26 578.88 74.94 o 10 6 1 1191.24 1299.59 98.77 o 12 6 1 2090.69 2274.90 104.69 o 14 6 1 1709.13 1636.90 103.10 o 16 6 1 2768.21 2781.52 145.46 o 18 6 1 1174.87 1035.48 115.65 o 20 6 1 699.11 553.14 132.74 o 22 6 1 242.82 213.42 127.79 o -23 7 1 75.94 16.93 121.45 o -21 7 1 204.79 81.56 115.32 o -19 7 1 830.12 868.39 132.07 o -17 7 1 468.82 407.57 117.19 o -15 7 1 1274.19 1249.28 104.89 o -13 7 1 832.09 932.46 81.46 o -11 7 1 112.31 82.67 52.89 o -9 7 1 3526.10 3815.90 123.41 o -7 7 1 14.63 -65.69 43.79 o -5 7 1 1460.61 1443.26 85.35 o -3 7 1 150.42 102.76 38.74 o -1 7 1 2602.97 1938.98 93.23 o 1 7 1 5513.29 5414.30 122.63 o 3 7 1 764.60 798.28 62.00 o 5 7 1 3255.12 3169.61 137.99 o 7 7 1 9265.10 8971.22 236.68 o 9 7 1 688.14 574.51 66.55 o 11 7 1 320.40 207.85 64.98 o 13 7 1 1704.35 1598.96 123.49 o 15 7 1 1918.89 2249.91 124.76 o 17 7 1 786.33 943.81 110.35 o 19 7 1 223.14 296.38 122.80 o 21 7 1 166.71 106.01 137.76 o -20 8 1 1009.37 1292.84 165.54 o -18 8 1 3099.48 3256.05 210.44 o -16 8 1 214.71 231.35 86.40 o -14 8 1 492.80 324.09 70.34 o -12 8 1 102.48 76.64 59.90 o -10 8 1 1393.39 1281.93 92.33 o -8 8 1 7902.05 7915.94 166.15 o -6 8 1 2958.92 2921.30 152.54 o -4 8 1 245.31 167.40 68.98 o -2 8 1 786.70 748.69 91.67 o 0 8 1 25.17 -20.72 76.83 o 2 8 1 1073.58 963.65 98.41 o 4 8 1 1370.18 1369.12 113.47 o 6 8 1 1867.11 2034.11 102.58 o 8 8 1 842.89 718.50 75.91 o 10 8 1 668.00 568.18 74.12 o 12 8 1 581.41 385.13 71.23 o 14 8 1 66.49 61.08 75.63 o 16 8 1 21.53 100.81 173.68 o 18 8 1 5.07 54.41 114.54 o 20 8 1 260.95 306.29 126.28 o -19 9 1 1724.65 2038.42 357.41 o -17 9 1 2069.91 2060.38 186.47 o -15 9 1 1795.52 1835.40 141.40 o -13 9 1 178.55 7.31 96.85 o -11 9 1 1355.56 1219.56 120.47 o -9 9 1 8600.51 8843.56 257.59 o -7 9 1 4206.74 4192.44 151.63 o -5 9 1 2523.21 2469.22 142.56 o -3 9 1 384.31 301.55 84.88 o -1 9 1 127.64 117.13 92.52 o 1 9 1 1722.24 1724.93 133.29 o 3 9 1 1860.26 1877.83 134.94 o 5 9 1 656.53 670.02 101.12 o 7 9 1 181.14 121.07 76.92 o 9 9 1 730.67 679.92 118.36 o 11 9 1 264.66 210.49 83.68 o 13 9 1 66.00 136.88 87.34 o 15 9 1 60.01 -59.91 86.95 o 17 9 1 171.53 464.73 130.30 o -16 10 1 134.39 10.55 139.13 o -14 10 1 0.68 178.40 155.15 o -12 10 1 688.89 727.02 117.30 o -10 10 1 1508.69 1069.47 122.85 o -8 10 1 1202.67 1261.58 139.31 o -6 10 1 0.29 -9.06 72.02 o -4 10 1 32.69 -47.96 82.61 o -2 10 1 32.29 119.06 160.50 o 0 10 1 10.52 2.11 131.08 o 2 10 1 180.68 161.01 86.63 o 4 10 1 211.82 208.98 89.47 o 6 10 1 2.92 -37.27 82.46 o 8 10 1 0.25 -34.67 85.93 o 10 10 1 61.91 128.72 73.82 o 12 10 1 633.23 548.59 107.00 o 14 10 1 39.35 85.67 138.86 o 16 10 1 106.75 153.07 205.68 o -13 11 1 584.02 382.72 119.22 o -11 11 1 618.39 567.30 115.69 o -9 11 1 484.60 438.10 109.71 o -7 11 1 121.39 29.04 94.17 o -5 11 1 711.12 795.30 102.36 o -3 11 1 1968.57 2398.56 217.80 o -1 11 1 173.51 252.21 119.74 o 1 11 1 10.04 31.34 112.31 o 3 11 1 54.62 50.96 92.85 o 5 11 1 407.27 227.20 102.33 o 7 11 1 806.13 530.48 112.55 o 9 11 1 128.48 46.15 116.41 o 11 11 1 290.04 226.81 108.72 o 13 11 1 329.65 442.55 184.13 o -8 12 1 45.51 -50.56 120.36 o -6 12 1 86.68 164.51 229.90 o -4 12 1 71.23 -23.15 124.12 o -2 12 1 144.96 132.77 103.18 o 0 12 1 6.93 -92.01 128.28 o 2 12 1 224.12 249.02 139.01 o 4 12 1 118.66 329.09 155.15 o 6 12 1 73.54 153.53 112.40 o 8 12 1 8.67 -162.71 108.48 o -26 0 2 1364.17 1476.48 166.90 o -24 0 2 3023.75 3005.36 296.33 o -22 0 2 7305.02 7635.11 278.07 o -20 0 2 2820.32 2788.07 220.84 o -18 0 2 11968.41 12122.58 331.00 o -16 0 2 12160.39 12179.32 315.43 o -14 0 2 1986.88 2020.20 108.53 o -12 0 2 9643.20 9122.35 177.65 o -10 0 2 7794.54 9418.86 174.27 o -8 0 2 2206.65 2632.94 92.17 o -6 0 2 14673.54 14812.91 230.82 o -4 0 2 69123.72 70439.14 1204.21 o 0 0 2 96570.95 59283.15 1443.03 o 2 0 2 40855.54 42426.89 1050.10 o 4 0 2 344565.28 296217.63 5093.01 o 6 0 2 24134.31 23732.58 668.46 o 8 0 2 30.96 20.21 80.25 o 10 0 2 4434.95 4647.12 248.48 o 12 0 2 38.28 -15.16 96.90 o 14 0 2 1079.54 886.33 157.53 o 16 0 2 34451.71 34978.70 1075.07 o 18 0 2 21994.82 21214.48 762.38 o 20 0 2 18489.57 17894.00 460.97 o 22 0 2 5430.56 5447.05 462.33 o 24 0 2 2718.27 2581.59 218.46 o 26 0 2 3.31 140.78 137.13 o -27 1 2 2184.50 2606.75 171.07 o -25 1 2 1033.87 1306.75 158.69 o -23 1 2 4390.45 4299.21 152.67 o -21 1 2 7397.06 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