#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/45/2204573.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_2204573_Fobs loop_ _publ_author_name 'Chen, Wei' 'Wang, Jing-Kang' 'Li, Xiaona' 'Li, Hong' _publ_section_title ; cis-[1,3-Bis(butylsulfanyl)propane-\k^2^S,S']dichloropalladium(II): meso and rac forms in the same crystal structure ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1656 _journal_page_last m1658 _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 94.484 _cell_angle_gamma 90.000 _cell_length_a 23.1417 _cell_length_b 12.2212 _cell_length_c 12.0312 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.7993 _[local]_cod_data_source_file su6145Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 031212E in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 570.45 _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 87.26 -4.80 7.20 o 2 0 0 325413.28 26.39 14.40 o 3 0 0 280.55 333.49 38.39 o 4 0 0 65054.43 62378.88 1554.67 o 5 0 0 7.72 52.25 52.72 o 6 0 0 357.08 315.95 42.33 o 7 0 0 266.42 339.33 48.36 o 8 0 0 9426.67 10103.70 189.13 o 9 0 0 1.51 -7.09 65.01 o 10 0 0 16141.65 16969.44 294.42 o 11 0 0 178.80 211.63 61.30 o 12 0 0 3952.99 3840.79 121.61 o 13 0 0 740.94 789.50 77.33 o 14 0 0 1317.05 1316.84 89.38 o 15 0 0 32.56 9.16 65.40 o 16 0 0 74.49 63.77 76.31 o 17 0 0 14.71 45.35 101.14 o 18 0 0 134.09 278.31 122.36 o 19 0 0 704.03 726.95 170.34 o 20 0 0 22.49 225.52 165.54 o 21 0 0 259.99 441.45 177.54 o 22 0 0 2192.70 2531.14 235.12 o 23 0 0 69.87 177.54 179.94 o 24 0 0 1149.13 1509.09 225.52 o 25 0 0 5.37 328.69 199.13 o 26 0 0 183.07 230.32 206.33 o 27 0 0 7.63 -158.35 179.94 o 28 0 0 93.32 275.91 223.12 o 1 1 0 15.43 12.00 23.99 o 3 1 0 29.37 40.05 23.99 o 4 1 0 248.10 337.81 28.91 o 5 1 0 164.71 87.17 27.80 o 6 1 0 14200.56 15196.69 212.70 o 7 1 0 8.18 -22.22 63.19 o 8 1 0 29086.90 29164.54 478.92 o 9 1 0 677.31 789.00 73.07 o 10 1 0 36673.39 36231.13 483.31 o 11 1 0 269.41 261.78 61.30 o 12 1 0 16683.66 16839.61 263.29 o 13 1 0 497.45 710.94 82.76 o 14 1 0 1329.39 1352.14 73.35 o 15 1 0 20.21 -25.62 57.88 o 16 1 0 1260.03 1205.40 81.43 o 17 1 0 92.05 149.35 65.83 o 18 1 0 1850.96 2144.07 102.74 o 19 1 0 7.21 133.81 77.09 o 20 1 0 7771.17 7982.31 195.98 o 21 1 0 543.55 661.82 114.56 o 22 1 0 6879.49 6915.45 388.26 o 23 1 0 370.86 674.83 138.99 o 24 1 0 2671.82 2707.75 188.88 o 25 1 0 117.34 347.05 179.94 o 26 1 0 265.62 379.68 134.86 o 27 1 0 22.04 -113.46 177.54 o 28 1 0 24.50 -199.13 199.13 o 0 2 0 13533.09 12404.50 754.54 o 1 2 0 212.78 212.23 19.52 o 2 2 0 327.71 404.70 23.12 o 3 2 0 3389.35 3825.87 66.59 o 4 2 0 5219.42 5964.65 93.77 o 5 2 0 72.23 73.73 24.24 o 6 2 0 8653.22 10341.94 154.61 o 7 2 0 401.76 455.20 38.19 o 8 2 0 8533.68 9215.71 151.28 o 9 2 0 475.95 506.90 45.10 o 10 2 0 567.01 628.52 51.97 o 11 2 0 706.17 580.53 57.94 o 12 2 0 2815.07 2788.95 128.13 o 13 2 0 14.47 -5.63 54.41 o 14 2 0 10365.66 10144.31 347.33 o 15 2 0 118.86 283.06 64.64 o 16 2 0 3859.13 3737.62 119.97 o 17 2 0 65.28 100.48 71.77 o 18 2 0 21.94 -18.96 72.60 o 19 2 0 1.46 -37.93 72.31 o 20 2 0 190.16 138.68 80.84 o 21 2 0 12.96 -50.41 84.67 o 22 2 0 37.12 60.34 87.94 o 23 2 0 0.14 -31.04 104.62 o 24 2 0 0.22 -91.39 114.10 o 25 2 0 0.14 -72.37 151.60 o 26 2 0 166.84 -19.19 206.33 o 27 2 0 27.51 -139.15 215.93 o 28 2 0 217.90 285.50 237.52 o 1 3 0 15632.56 16877.97 255.67 o 2 3 0 102.04 77.43 21.95 o 3 3 0 2343.79 2737.80 60.76 o 4 3 0 6360.48 7066.51 110.40 o 5 3 0 450.80 394.84 29.57 o 6 3 0 1917.11 2108.65 73.48 o 7 3 0 734.40 870.02 42.40 o 8 3 0 48.98 13.32 35.12 o 9 3 0 908.51 891.60 55.41 o 10 3 0 13982.01 14473.84 225.60 o 11 3 0 908.92 1163.62 100.77 o 12 3 0 25232.25 25283.44 434.60 o 13 3 0 331.99 546.79 94.54 o 14 3 0 18545.59 18047.56 398.14 o 15 3 0 264.84 319.05 66.57 o 16 3 0 6997.67 6612.22 156.16 o 17 3 0 52.01 43.46 76.45 o 18 3 0 1791.82 1932.04 101.59 o 19 3 0 152.33 105.28 75.21 o 20 3 0 1947.56 1912.05 110.25 o 21 3 0 0.44 -80.78 80.78 o 22 3 0 823.21 859.89 116.91 o 23 3 0 2.05 -22.06 131.91 o 24 3 0 103.77 -86.03 135.55 o 25 3 0 2.17 -61.12 144.01 o 26 3 0 19.29 -146.89 146.89 o 27 3 0 0.58 -187.14 187.14 o 28 3 0 269.88 374.27 218.33 o 0 4 0 19712.77 19794.64 368.96 o 1 4 0 125.29 156.67 25.90 o 2 4 0 35940.19 37882.24 577.71 o 3 4 0 970.93 831.44 39.19 o 4 4 0 34097.53 32801.28 617.05 o 5 4 0 65.56 111.38 37.40 o 6 4 0 46794.76 47543.32 601.15 o 7 4 0 168.37 221.90 36.61 o 8 4 0 62380.25 61203.35 770.59 o 9 4 0 497.37 570.19 51.17 o 10 4 0 49039.89 49277.42 637.49 o 11 4 0 723.89 909.48 109.08 o 12 4 0 19331.79 19999.84 302.15 o 13 4 0 240.57 221.79 58.18 o 14 4 0 2877.73 2958.38 101.78 o 15 4 0 132.99 49.53 65.01 o 16 4 0 418.40 450.96 70.25 o 17 4 0 4.56 -65.02 68.30 o 18 4 0 0.41 -61.51 69.85 o 19 4 0 237.01 284.02 95.21 o 20 4 0 116.18 -101.81 101.81 o 21 4 0 18.37 -126.69 126.69 o 22 4 0 723.11 681.96 151.98 o 23 4 0 5.62 -142.03 144.15 o 24 4 0 1147.63 1016.73 175.43 o 25 4 0 39.49 -57.15 173.94 o 26 4 0 812.80 775.15 185.29 o 27 4 0 2.10 35.99 235.12 o 1 5 0 102.52 109.50 29.72 o 2 5 0 182.01 155.08 40.96 o 3 5 0 1897.92 1850.17 59.53 o 4 5 0 784.16 748.81 43.15 o 5 5 0 1485.59 1618.87 55.29 o 6 5 0 2893.44 3107.78 73.18 o 7 5 0 543.10 690.94 67.53 o 8 5 0 13411.79 14005.90 213.97 o 9 5 0 0.49 53.91 40.67 o 10 5 0 23128.43 23275.69 333.17 o 11 5 0 1634.81 1632.23 86.45 o 12 5 0 22397.31 22110.97 329.56 o 13 5 0 1203.16 1352.92 93.50 o 14 5 0 12706.74 12453.36 221.39 o 15 5 0 78.88 46.68 77.79 o 16 5 0 6330.82 6261.84 187.29 o 17 5 0 28.73 145.51 90.84 o 18 5 0 4398.91 4391.16 167.54 o 19 5 0 650.56 543.94 102.24 o 20 5 0 2169.53 2275.19 184.82 o 21 5 0 486.45 281.90 135.72 o 22 5 0 1512.53 1845.21 178.65 o 23 5 0 258.29 113.67 169.14 o 24 5 0 785.22 791.78 160.75 o 25 5 0 13.61 55.02 176.34 o 26 5 0 403.45 344.45 160.70 o 27 5 0 5.26 -167.67 167.67 o 0 6 0 836.52 755.02 62.15 o 1 6 0 5514.42 5481.51 103.59 o 2 6 0 4371.80 4612.66 94.08 o 3 6 0 4916.20 4953.98 98.46 o 4 6 0 3308.38 3151.24 86.11 o 5 6 0 78.48 27.27 37.56 o 6 6 0 3580.10 3854.56 87.25 o 7 6 0 1787.09 1841.29 88.68 o 8 6 0 293.27 261.59 47.07 o 9 6 0 1992.30 1954.29 67.95 o 10 6 0 80.27 42.66 63.11 o 11 6 0 996.32 962.79 81.43 o 12 6 0 308.54 290.58 71.10 o 13 6 0 60.01 -17.63 74.96 o 14 6 0 3.50 50.43 85.40 o 15 6 0 20.55 -58.27 92.01 o 16 6 0 1050.31 961.79 99.94 o 17 6 0 296.89 178.31 99.58 o 18 6 0 3608.05 4005.20 162.54 o 19 6 0 10.04 151.07 127.87 o 20 6 0 1224.73 1252.17 164.88 o 21 6 0 67.03 113.31 139.58 o 22 6 0 8.46 -142.98 142.98 o 23 6 0 42.55 -115.84 151.26 o 24 6 0 292.61 249.60 160.20 o 25 6 0 0.04 245.35 171.77 o 26 6 0 113.28 13.93 167.93 o 1 7 0 73.84 12.13 38.85 o 2 7 0 17805.50 17397.28 255.01 o 3 7 0 96.66 182.76 54.97 o 4 7 0 20763.50 21132.57 306.47 o 5 7 0 940.30 1037.14 61.09 o 6 7 0 3976.54 3931.78 173.94 o 7 7 0 1498.73 1305.51 79.58 o 8 7 0 39.10 -59.93 70.70 o 9 7 0 1203.86 1249.10 82.98 o 10 7 0 454.65 467.74 151.53 o 11 7 0 0.95 -29.49 61.21 o 12 7 0 1990.32 1859.20 104.55 o 13 7 0 88.39 118.62 79.05 o 14 7 0 2304.64 2418.56 119.87 o 15 7 0 822.86 978.71 104.07 o 16 7 0 944.37 975.72 104.91 o 17 7 0 1065.76 1131.35 145.16 o 18 7 0 742.77 729.75 280.70 o 19 7 0 782.64 749.57 172.74 o 20 7 0 947.63 944.48 153.67 o 21 7 0 87.28 -20.96 134.30 o 22 7 0 213.30 287.33 145.26 o 23 7 0 3.56 119.78 148.15 o 24 7 0 35.80 -108.82 153.33 o 25 7 0 24.95 75.68 157.34 o 0 8 0 26221.78 26768.79 528.45 o 1 8 0 118.52 270.08 49.79 o 2 8 0 34038.48 34087.78 460.49 o 3 8 0 1959.39 2100.41 77.81 o 4 8 0 34644.21 35240.45 475.11 o 5 8 0 3143.86 3434.41 147.87 o 6 8 0 23420.56 23833.97 407.17 o 7 8 0 0.21 180.59 120.60 o 8 8 0 8086.13 8294.86 200.11 o 9 8 0 1132.46 1119.73 88.61 o 10 8 0 953.29 860.68 90.06 o 11 8 0 179.57 80.79 72.84 o 12 8 0 69.75 -75.40 75.40 o 13 8 0 373.91 316.17 81.87 o 14 8 0 248.70 345.50 97.83 o 15 8 0 204.29 219.47 86.72 o 16 8 0 53.79 215.58 121.52 o 17 8 0 293.71 164.41 126.81 o 18 8 0 110.59 186.45 165.54 o 19 8 0 424.60 442.13 134.48 o 20 8 0 2.48 -115.04 130.83 o 21 8 0 69.07 -69.86 236.32 o 22 8 0 115.42 229.67 156.22 o 23 8 0 24.99 -9.98 165.61 o 24 8 0 510.25 444.42 178.30 o 1 9 0 0.89 9.07 51.25 o 2 9 0 688.11 727.30 70.12 o 3 9 0 220.67 319.91 68.06 o 4 9 0 6225.72 6319.72 168.01 o 5 9 0 513.14 624.30 80.18 o 6 9 0 7330.10 7224.28 184.76 o 7 9 0 278.36 240.84 65.86 o 8 9 0 2863.83 3042.94 109.61 o 9 9 0 31.85 60.64 75.01 o 10 9 0 449.54 431.81 81.03 o 11 9 0 604.79 649.19 87.84 o 12 9 0 1246.08 1414.12 102.64 o 13 9 0 627.80 701.67 95.40 o 14 9 0 5888.49 5910.54 190.22 o 15 9 0 256.03 539.92 131.27 o 16 9 0 7685.04 7875.22 306.18 o 17 9 0 319.29 209.06 143.52 o 18 9 0 5592.14 5286.10 406.66 o 19 9 0 357.95 504.29 344.28 o 20 9 0 1997.60 1870.25 226.72 o 21 9 0 230.11 57.26 239.92 o 22 9 0 926.64 801.97 350.28 o 23 9 0 115.47 189.08 165.39 o 0 10 0 96.77 64.78 100.77 o 1 10 0 858.75 723.67 96.30 o 2 10 0 41.01 -25.36 115.12 o 3 10 0 3682.05 3478.59 128.17 o 4 10 0 778.95 937.06 89.13 o 5 10 0 5047.97 5294.80 162.88 o 6 10 0 1070.88 1127.54 93.68 o 7 10 0 2913.70 2982.17 112.13 o 8 10 0 776.09 948.38 117.05 o 9 10 0 728.79 793.70 103.89 o 10 10 0 469.52 316.52 87.27 o 11 10 0 274.36 144.18 134.53 o 12 10 0 415.99 387.07 103.86 o 13 10 0 311.97 250.28 93.98 o 14 10 0 409.77 379.92 128.90 o 15 10 0 241.49 182.14 122.14 o 16 10 0 337.90 245.71 147.33 o 17 10 0 12.15 -152.35 152.35 o 18 10 0 172.83 -6.41 178.74 o 19 10 0 38.00 29.45 153.93 o 20 10 0 20.82 -115.29 173.94 o 21 10 0 3.84 -153.32 153.32 o 1 11 0 95.08 44.49 140.35 o 2 11 0 388.21 337.05 93.12 o 3 11 0 47.82 -33.55 91.41 o 4 11 0 271.70 349.10 118.76 o 5 11 0 555.76 477.05 86.15 o 6 11 0 34.58 21.81 80.97 o 7 11 0 1803.68 1843.88 102.45 o 8 11 0 135.46 -48.86 73.50 o 9 11 0 1131.46 1111.24 209.63 o 10 11 0 369.64 203.77 80.27 o 11 11 0 398.70 408.90 84.28 o 12 11 0 698.62 785.52 124.74 o 13 11 0 604.08 708.87 120.28 o 14 11 0 723.34 862.80 148.38 o 15 11 0 1197.30 1177.98 174.52 o 16 11 0 281.37 554.85 152.23 o 17 11 0 1038.58 1081.06 174.21 o 18 11 0 119.23 95.68 179.94 o 19 11 0 179.15 72.40 169.01 o 20 11 0 97.55 -227.92 244.72 o 0 12 0 1289.47 1249.98 165.54 o 1 12 0 9.82 51.15 90.75 o 2 12 0 2380.94 2306.48 146.74 o 3 12 0 211.78 249.97 199.13 o 4 12 0 1955.92 1812.17 144.98 o 5 12 0 818.31 820.18 123.84 o 6 12 0 2006.42 2214.47 157.77 o 7 12 0 444.60 440.10 93.30 o 8 12 0 2011.30 1921.00 170.04 o 9 12 0 37.65 136.07 82.58 o 10 12 0 1703.32 1760.83 113.81 o 11 12 0 22.99 64.87 101.16 o 12 12 0 1130.17 1268.00 134.23 o 13 12 0 88.84 81.16 109.81 o 14 12 0 317.34 246.98 123.66 o 15 12 0 9.32 30.70 122.03 o 16 12 0 80.45 97.78 128.24 o 17 12 0 51.47 62.26 133.20 o 1 13 0 36.11 -10.93 91.19 o 2 13 0 431.67 373.84 121.93 o 3 13 0 176.89 100.30 106.41 o 4 13 0 1792.72 1655.09 142.74 o 5 13 0 253.27 265.95 155.95 o 6 13 0 1916.40 2098.88 135.70 o 7 13 0 180.96 323.45 101.83 o 8 13 0 1850.13 2012.23 133.29 o 9 13 0 88.80 86.55 115.02 o 10 13 0 1916.03 2091.65 179.95 o 11 13 0 51.03 251.65 134.89 o 12 13 0 1999.36 1909.19 180.53 o 13 13 0 2.34 103.02 143.45 o 14 13 0 1534.54 1480.46 157.37 o 15 13 0 9.35 206.64 148.09 o 0 14 0 688.37 729.35 163.14 o 1 14 0 1022.66 1035.75 136.50 o 2 14 0 1121.26 980.70 185.94 o 3 14 0 1477.70 1510.54 149.79 o 4 14 0 1757.49 1534.65 151.67 o 5 14 0 1767.30 1744.01 162.84 o 6 14 0 1515.23 1405.59 127.39 o 7 14 0 657.36 634.81 108.75 o 8 14 0 593.23 609.62 135.59 o 9 14 0 105.03 93.28 139.77 o 10 14 0 34.46 -143.72 143.72 o 11 14 0 77.03 -2.89 138.33 o 1 15 0 0.02 -138.71 138.71 o 2 15 0 0.26 -126.05 126.05 o 3 15 0 2.03 -124.51 124.51 o 4 15 0 12.38 -100.55 132.52 o 5 15 0 289.51 185.71 114.76 o -28 1 1 7.60 -154.13 154.13 o -27 1 1 11.28 -65.98 190.74 o -26 1 1 0.12 -8.97 137.38 o -25 1 1 62.96 35.65 132.97 o -24 1 1 110.64 195.18 135.55 o -23 1 1 299.58 280.76 135.59 o -22 1 1 517.32 500.11 132.58 o -21 1 1 61.21 120.13 98.87 o -20 1 1 2230.25 2217.12 129.82 o -19 1 1 50.40 141.48 86.91 o -18 1 1 1920.05 2315.91 124.51 o -17 1 1 338.00 430.95 83.25 o -16 1 1 506.80 456.07 108.39 o -15 1 1 319.62 431.59 80.69 o -14 1 1 2598.62 2552.73 111.35 o -13 1 1 486.51 573.26 62.78 o -12 1 1 16911.22 17554.91 271.90 o -11 1 1 17.02 151.57 48.77 o -10 1 1 20768.41 20918.61 316.86 o -9 1 1 217.78 208.41 40.46 o -8 1 1 9449.34 9236.00 152.05 o -7 1 1 59.82 82.09 43.29 o -6 1 1 16.02 38.49 88.81 o -5 1 1 1350.87 1275.87 52.15 o -4 1 1 45351.26 46729.86 676.35 o -3 1 1 1882.48 1898.90 49.15 o -2 1 1 64065.93 61546.36 1528.28 o -1 1 1 100.96 74.23 19.19 o 0 1 1 85145.46 77266.75 5031.10 o 1 1 1 66.23 121.95 16.79 o 2 1 1 29215.12 31628.30 571.68 o 3 1 1 411.71 480.61 22.93 o 4 1 1 23160.20 24245.36 277.35 o 5 1 1 5.78 3.55 24.89 o 6 1 1 34424.63 32414.92 372.33 o 7 1 1 3.52 5.73 34.25 o 8 1 1 52419.29 54075.53 608.90 o 9 1 1 0.50 -37.76 37.76 o 10 1 1 94.26 96.42 40.94 o 11 1 1 208.07 1.01 49.01 o 12 1 1 752.90 681.65 55.33 o 13 1 1 382.50 455.19 55.41 o 14 1 1 1396.94 1347.08 69.26 o 15 1 1 4.04 -58.52 58.52 o 16 1 1 2331.64 2333.55 99.03 o 17 1 1 7.59 111.82 69.13 o 18 1 1 4289.96 4480.33 137.69 o 19 1 1 39.10 201.54 77.71 o 20 1 1 6162.50 6344.83 189.03 o 21 1 1 0.02 327.96 93.23 o 22 1 1 4234.88 4428.21 153.52 o 23 1 1 0.00 362.54 130.81 o 24 1 1 1228.75 1328.89 157.80 o 25 1 1 23.63 88.43 184.74 o 26 1 1 191.99 412.66 196.73 o 27 1 1 3.86 146.35 218.33 o 28 1 1 134.26 530.22 244.72 o -28 2 1 286.82 194.33 235.12 o -27 2 1 0.94 -64.78 223.12 o 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