#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201969.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_2201969_Fobs loop_ _publ_author_name 'Laifa, El Adoui' 'Benali-Cherif, Nourredine' _publ_section_title ; Decacarbonyl(\m~4~-2-thiodithiobenzoato- \k^4^C,S,S',S'')bis(trimethyl phosphite)tetrafer ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m283 _journal_page_last m285 _journal_volume 59 _journal_year 2003 _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 96.529 _cell_angle_gamma 90.000 _cell_length_a 16.4390 _cell_length_b 8.9990 _cell_length_c 23.9750 _exptl_crystal_F_000 1880.00 _reflns_d_resolution_high 0.7563 _[local]_cod_data_source_file dn6067Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' laifa4 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 505.44 _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 2 0 0 255470.09 257876.59 314.87 o 3 0 0 26539.58 30736.72 133.06 o 4 0 0 2843.71 3442.99 52.73 o 5 0 0 13541.53 15242.41 123.22 o 6 0 0 22099.30 23696.92 168.98 o 7 0 0 38577.73 38709.55 236.33 o 8 0 0 15077.30 16140.46 164.51 o 9 0 0 238.19 210.80 13.28 o 10 0 0 3245.62 3236.04 62.54 o 11 0 0 1770.09 1634.86 34.51 o 12 0 0 5343.76 5629.27 89.41 o 13 0 0 723.97 769.02 40.55 o 14 0 0 2601.11 2691.57 85.18 o 15 0 0 158.65 -12.02 88.17 o 16 0 0 1810.26 1876.82 65.54 o 17 0 0 103.12 90.29 34.97 o 18 0 0 3413.58 3216.75 102.87 o 19 0 0 38.37 25.93 80.63 o 20 0 0 1756.52 1691.59 79.37 o 1 1 0 61614.86 60965.48 155.73 o 2 1 0 229.69 373.12 11.32 o 3 1 0 4782.98 5084.84 83.85 o 4 1 0 3547.95 4003.05 83.85 o 5 1 0 58.18 -26.95 27.35 o 6 1 0 4209.37 5039.97 117.25 o 7 1 0 802.28 1034.16 35.44 o 8 1 0 789.18 819.47 25.54 o 9 1 0 2386.24 2586.11 75.36 o 10 1 0 62.84 58.86 18.23 o 11 1 0 4989.60 4850.11 115.52 o 12 1 0 535.80 439.99 29.86 o 13 1 0 6082.76 6162.30 144.59 o 14 1 0 1.31 57.99 28.60 o 15 1 0 1920.11 1992.02 63.57 o 16 1 0 10.04 -13.75 66.64 o 17 1 0 160.55 202.82 38.98 o 18 1 0 10.40 -16.11 78.27 o 19 1 0 647.30 687.61 57.05 o 0 2 0 92.51 104.52 6.68 o 1 2 0 18654.86 17963.92 162.51 o 2 2 0 13475.14 14044.64 150.96 o 3 2 0 2174.58 2399.71 68.60 o 4 2 0 16397.92 17087.64 190.96 o 5 2 0 1329.25 1506.14 45.58 o 6 2 0 1274.90 1127.44 35.60 o 7 2 0 2714.25 3242.60 74.34 o 8 2 0 1418.26 1638.86 48.56 o 9 2 0 118.06 117.88 15.09 o 10 2 0 2509.29 2598.45 81.81 o 11 2 0 5264.50 5501.41 123.53 o 12 2 0 2611.42 2520.34 75.60 o 13 2 0 1433.01 1496.55 50.21 o 14 2 0 1542.03 1493.41 56.11 o 15 2 0 423.61 341.52 38.58 o 16 2 0 677.61 703.48 47.39 o 17 2 0 1.17 15.25 62.95 o 18 2 0 216.67 182.79 42.59 o 19 2 0 36.14 -95.56 95.56 o 1 3 0 8658.61 8627.24 137.68 o 2 3 0 48709.12 46602.19 332.09 o 3 3 0 29.47 -2.28 26.09 o 4 3 0 27147.29 27142.27 274.49 o 5 3 0 182.51 141.77 14.22 o 6 3 0 4990.78 4867.00 132.33 o 7 3 0 4503.68 5049.48 140.98 o 8 3 0 1137.60 1289.79 36.07 o 9 3 0 1041.65 1197.22 37.96 o 10 3 0 435.53 423.88 26.33 o 11 3 0 6.68 29.31 53.44 o 12 3 0 240.54 250.37 29.70 o 13 3 0 276.86 321.41 34.34 o 14 3 0 1637.06 1540.63 56.42 o 15 3 0 291.93 304.20 35.28 o 16 3 0 1117.51 1156.67 55.87 o 17 3 0 107.98 -47.54 84.56 o 18 3 0 432.18 373.12 48.41 o 19 3 0 573.20 558.42 58.94 o 0 4 0 337.75 286.52 15.72 o 1 4 0 762.21 621.13 20.82 o 2 4 0 568.05 504.51 20.27 o 3 4 0 3621.11 3753.47 110.80 o 4 4 0 220.87 207.93 15.32 o 5 4 0 4865.09 4643.35 131.39 o 6 4 0 90.37 82.04 15.72 o 7 4 0 4096.29 4370.67 100.74 o 8 4 0 674.93 581.52 29.70 o 9 4 0 94.82 129.51 23.10 o 10 4 0 499.53 501.91 30.57 o 11 4 0 12.15 36.78 24.68 o 12 4 0 1231.24 1326.18 50.29 o 13 4 0 1533.97 1331.92 54.93 o 14 4 0 5.39 -38.58 78.82 o 15 4 0 1552.45 1714.62 64.12 o 16 4 0 459.40 493.98 48.17 o 17 4 0 1142.54 1223.55 67.27 o 18 4 0 662.96 704.27 56.42 o 1 5 0 4539.39 4482.97 95.16 o 2 5 0 2867.54 2475.86 72.38 o 3 5 0 8.73 10.69 34.50 o 4 5 0 936.03 1006.34 29.78 o 5 5 0 36.32 14.15 14.85 o 6 5 0 10788.71 9538.18 215.87 o 7 5 0 3941.99 4037.95 104.44 o 8 5 0 6691.43 6227.37 135.32 o 9 5 0 676.03 713.30 38.11 o 10 5 0 664.33 761.55 37.09 o 11 5 0 19.57 -59.72 59.72 o 12 5 0 74.25 131.86 27.50 o 13 5 0 18.44 34.97 30.57 o 14 5 0 72.96 28.84 76.30 o 15 5 0 69.25 46.29 80.23 o 16 5 0 188.06 166.75 41.57 o 17 5 0 803.37 866.31 58.94 o 0 6 0 2312.46 2103.21 61.69 o 1 6 0 1442.32 1360.60 35.99 o 2 6 0 82.52 104.59 18.00 o 3 6 0 4136.16 3842.35 101.69 o 4 6 0 143.20 177.13 19.02 o 5 6 0 5093.18 4675.34 114.81 o 6 6 0 4369.22 3967.54 115.05 o 7 6 0 9906.19 9917.42 244.08 o 8 6 0 2093.91 1910.76 55.64 o 9 6 0 1427.09 1369.16 49.19 o 10 6 0 792.74 789.69 41.02 o 11 6 0 32.29 25.07 66.40 o 12 6 0 13.14 41.57 63.50 o 13 6 0 20.71 -14.77 69.15 o 14 6 0 0.88 -7.86 68.84 o 15 6 0 770.23 860.96 55.40 o 16 6 0 154.68 134.93 42.12 o 1 7 0 123.73 148.92 26.33 o 2 7 0 1.12 29.70 52.89 o 3 7 0 64.51 85.81 23.10 o 4 7 0 657.13 588.83 38.82 o 5 7 0 6.96 33.08 27.03 o 6 7 0 645.19 646.43 41.57 o 7 7 0 1.49 -28.53 28.53 o 8 7 0 26.68 -18.07 63.50 o 9 7 0 0.47 31.59 57.60 o 10 7 0 26.03 0.00 63.26 o 11 7 0 25.76 -33.32 33.32 o 12 7 0 233.86 244.24 40.94 o 13 7 0 4.39 -41.26 41.26 o 14 7 0 89.61 99.49 39.13 o 15 7 0 94.38 14.54 43.22 o 0 8 0 902.83 904.97 45.42 o 1 8 0 157.45 184.12 31.75 o 2 8 0 1619.56 1705.74 58.70 o 3 8 0 3.25 -29.63 75.68 o 4 8 0 8216.97 8109.29 182.08 o 5 8 0 1244.23 1161.00 59.80 o 6 8 0 7076.15 7406.59 175.56 o 7 8 0 349.64 332.72 39.61 o 8 8 0 1570.09 1545.35 60.43 o 9 8 0 28.86 43.14 26.95 o 10 8 0 567.81 516.22 46.36 o 11 8 0 858.97 862.77 56.27 o 12 8 0 1151.97 1169.09 67.97 o 13 8 0 326.35 329.82 49.98 o 1 9 0 423.07 432.13 41.89 o 2 9 0 169.08 214.85 34.34 o 3 9 0 228.74 243.30 38.43 o 4 9 0 1149.95 1166.26 58.07 o 5 9 0 1627.95 1649.87 65.70 o 6 9 0 1166.30 1237.85 57.44 o 7 9 0 247.96 215.32 36.46 o 8 9 0 92.61 102.32 36.38 o 9 9 0 118.15 38.66 39.06 o 10 9 0 225.60 239.44 41.89 o 11 9 0 1.44 18.23 90.06 o 0 10 0 113.72 48.56 79.29 o 1 10 0 14.52 40.55 76.54 o 2 10 0 10.38 -24.44 70.65 o 3 10 0 41.53 26.40 30.18 o 4 10 0 190.89 282.82 37.64 o 5 10 0 6.22 -25.54 70.80 o 6 10 0 119.48 172.49 36.31 o 7 10 0 174.56 189.39 40.78 o 8 10 0 355.02 310.64 46.84 o 1 11 0 1728.48 1858.98 82.43 o -20 1 1 81.58 -83.93 113.08 o -19 1 1 1320.91 1292.31 70.02 o -18 1 1 869.81 798.10 56.27 o -17 1 1 2679.91 2581.95 79.37 o -16 1 1 166.83 143.57 36.93 o -15 1 1 4599.96 4642.25 145.93 o -14 1 1 429.00 446.83 38.03 o -13 1 1 195.89 180.11 33.32 o -12 1 1 1953.39 1909.82 50.21 o -11 1 1 139.40 126.76 22.95 o -10 1 1 12579.33 12491.67 237.01 o -9 1 1 1792.51 1899.76 65.70 o -8 1 1 18408.03 19660.63 258.78 o -7 1 1 4514.12 4995.96 122.28 o -6 1 1 1392.42 1634.07 46.68 o -5 1 1 10421.48 11565.48 154.89 o -4 1 1 16.06 35.36 6.60 o -3 1 1 2884.24 2942.49 63.81 o -2 1 1 4262.69 4360.61 67.58 o -1 1 1 9858.78 9642.46 63.01 o 0 1 1 50091.61 47922.71 434.38 o 1 1 1 44361.48 46707.06 141.00 o 2 1 1 36687.94 39098.07 206.05 o 3 1 1 4751.22 5425.50 87.46 o 4 1 1 2795.69 3110.42 76.78 o 5 1 1 7001.41 8019.55 132.81 o 6 1 1 66720.57 71614.45 426.63 o 7 1 1 4515.95 4590.55 121.10 o 8 1 1 23728.42 24665.94 292.80 o 9 1 1 29.38 39.13 17.13 o 10 1 1 4857.72 5358.78 159.92 o 11 1 1 750.54 739.47 31.43 o 12 1 1 1133.74 1310.07 39.21 o 13 1 1 293.20 341.76 33.40 o 14 1 1 1567.37 1446.73 54.38 o 15 1 1 1607.38 1543.07 58.70 o 16 1 1 2103.20 1983.61 67.82 o 17 1 1 77.61 145.69 33.32 o 18 1 1 1260.49 1222.13 61.69 o 19 1 1 369.61 353.94 51.39 o -19 2 1 10.21 -38.98 38.98 o -18 2 1 1033.19 1048.94 61.14 o -17 2 1 143.26 173.12 38.66 o -16 2 1 1737.39 1683.11 63.81 o -15 2 1 68.11 83.38 33.32 o -14 2 1 2489.72 2527.72 65.62 o -13 2 1 109.13 98.47 30.25 o -12 2 1 474.39 522.82 28.84 o -11 2 1 144.43 162.67 21.37 o -10 2 1 439.15 476.77 24.28 o -9 2 1 147.11 214.22 16.82 o -8 2 1 1654.23 1526.02 46.29 o -7 2 1 1984.95 1774.97 46.21 o -6 2 1 4.41 2.59 26.01 o -5 2 1 7500.08 8550.62 145.54 o -4 2 1 3504.55 3560.55 88.64 o -3 2 1 25481.84 26108.26 218.31 o -2 2 1 4537.58 4645.01 87.78 o -1 2 1 506.83 505.53 15.32 o 0 2 1 11610.00 11001.52 258.23 o 1 2 1 7975.83 7863.40 109.23 o 2 2 1 15645.01 16226.52 164.87 o 3 2 1 17947.16 18990.23 189.70 o 4 2 1 316.85 255.40 13.28 o 5 2 1 8635.86 9093.08 151.82 o 6 2 1 6154.19 6312.63 135.64 o 7 2 1 151.51 81.96 13.28 o 8 2 1 1162.33 1210.03 37.09 o 9 2 1 16.39 4.32 14.22 o 10 2 1 1395.66 1441.85 44.71 o 11 2 1 82.99 126.36 20.27 o 12 2 1 1118.45 1196.20 39.37 o 13 2 1 12.63 -25.46 27.74 o 14 2 1 37.61 59.09 26.40 o 15 2 1 5.77 25.23 63.02 o 16 2 1 97.58 142.00 32.77 o 17 2 1 104.74 136.81 32.77 o 18 2 1 337.53 240.86 46.52 o 19 2 1 668.73 799.75 57.44 o -19 3 1 120.25 120.31 47.23 o -18 3 1 2.13 -16.97 84.79 o -17 3 1 34.05 -23.65 75.99 o -16 3 1 505.19 531.70 44.64 o -15 3 1 13.29 39.06 61.77 o -14 3 1 49.35 -71.83 71.83 o -13 3 1 43.62 5.50 63.81 o -12 3 1 618.24 553.31 36.62 o -11 3 1 134.98 137.60 20.82 o -10 3 1 1062.72 1015.93 33.48 o -9 3 1 234.48 217.83 19.33 o -8 3 1 2653.08 2804.89 79.76 o -7 3 1 2018.17 1984.79 52.26 o -6 3 1 270.56 192.84 15.01 o -5 3 1 7259.91 7103.42 149.07 o -4 3 1 2105.69 2164.20 57.37 o -3 3 1 11225.84 10978.85 167.30 o -2 3 1 114.93 85.03 11.71 o -1 3 1 15514.20 14039.77 176.89 o 0 3 1 97.38 167.32 11.91 o 1 3 1 991.92 1212.78 39.45 o 2 3 1 10679.50 11010.76 162.12 o 3 3 1 5346.97 5063.62 116.93 o 4 3 1 34645.88 35568.01 316.22 o 5 3 1 150.63 164.87 15.25 o 6 3 1 16460.33 16080.74 235.28 o 7 3 1 6309.52 7005.11 166.68 o 8 3 1 3535.08 3418.63 89.43 o 9 3 1 10652.87 11115.04 231.82 o 10 3 1 51.47 -18.00 44.56 o 11 3 1 13012.81 13082.77 280.78 o 12 3 1 827.11 878.02 42.99 o 13 3 1 6559.92 7020.36 159.13 o 14 3 1 0.73 1.18 28.29 o 15 3 1 541.50 595.04 38.98 o 16 3 1 355.96 399.13 42.83 o 17 3 1 65.09 -15.95 77.25 o 18 3 1 1021.93 1102.29 62.08 o 19 3 1 59.62 -27.50 108.84 o -18 4 1 173.65 53.28 97.21 o -17 4 1 156.83 117.48 44.71 o -16 4 1 1328.73 1322.64 62.71 o -15 4 1 2413.31 2330.09 73.95 o -14 4 1 2328.31 2390.12 78.43 o -13 4 1 2589.78 2569.45 75.05 o -12 4 1 1624.32 1699.92 55.17 o -11 4 1 828.21 808.00 39.61 o -10 4 1 166.33 190.25 23.73 o -9 4 1 13576.15 13197.43 264.59 o -8 4 1 7429.43 7230.88 192.37 o -7 4 1 7932.63 7614.29 188.99 o -6 4 1 5669.92 5691.11 151.12 o -5 4 1 117.84 191.12 16.19 o -4 4 1 5227.09 5073.13 135.48 o -3 4 1 2354.41 2221.88 63.73 o -2 4 1 43521.09 39397.95 346.48 o -1 4 1 22076.93 19878.07 244.87 o 0 4 1 13393.51 12074.31 134.22 o 1 4 1 5362.00 4834.23 123.77 o 2 4 1 103.81 107.03 13.12 o 3 4 1 23318.62 20316.33 258.46 o 4 4 1 745.12 740.02 23.89 o 5 4 1 6834.19 6388.15 156.07 o 6 4 1 239.42 217.60 18.47 o 7 4 1 4219.32 4100.11 98.31 o 8 4 1 5562.76 5616.22 121.10 o 9 4 1 4065.63 3989.93 110.41 o 10 4 1 13085.24 13065.01 282.35 o 11 4 1 22.93 10.29 55.48 o 12 4 1 1301.39 1281.54 51.00 o 13 4 1 602.61 762.18 42.12 o 14 4 1 391.13 427.81 38.51 o 15 4 1 1932.08 1849.55 67.90 o 16 4 1 925.84 932.24 57.37 o 17 4 1 3005.51 2944.77 92.10 o 18 4 1 127.18 140.98 44.87 o -17 5 1 546.33 499.01 57.92 o -16 5 1 390.29 269.54 51.47 o -15 5 1 2653.92 2633.10 81.65 o -14 5 1 806.75 842.73 48.80 o -13 5 1 1106.21 1203.27 54.07 o -12 5 1 194.67 36.15 80.78 o -11 5 1 1082.29 1125.48 44.71 o -10 5 1 2346.77 2434.84 76.54 o -9 5 1 2327.49 2436.57 75.91 o -8 5 1 4796.93 4653.49 117.17 o -7 5 1 11631.73 11854.20 243.85 o -6 5 1 244.86 243.14 22.47 o -5 5 1 1651.30 1821.10 53.67 o -4 5 1 3437.53 3157.49 83.30 o -3 5 1 10616.56 9926.85 199.29 o -2 5 1 4224.67 3809.58 89.98 o -1 5 1 5268.02 5154.15 145.69 o 0 5 1 2655.06 2430.36 51.70 o 1 5 1 33.60 62.47 13.36 o 2 5 1 1507.66 1387.87 39.53 o 3 5 1 87.91 133.59 15.32 o 4 5 1 11358.98 11018.46 215.08 o 5 5 1 7.11 4.56 13.99 o 6 5 1 2.22 -28.68 44.71 o 7 5 1 881.37 862.77 32.53 o 8 5 1 2254.50 2374.17 72.77 o 9 5 1 30.64 -56.74 56.74 o 10 5 1 914.84 783.79 40.86 o 11 5 1 7.93 -18.15 24.60 o 12 5 1 248.67 214.30 32.61 o 13 5 1 469.47 522.90 39.13 o 14 5 1 147.10 132.02 34.66 o 15 5 1 1208.41 1227.16 61.45 o 16 5 1 625.21 578.30 52.97 o 17 5 1 1068.10 1036.68 64.83 o -16 6 1 247.67 244.08 46.05 o -15 6 1 143.38 41.57 95.09 o -14 6 1 237.66 234.42 39.21 o -13 6 1 0.70 -22.00 70.80 o -12 6 1 885.53 871.10 46.99 o -11 6 1 584.90 610.52 39.76 o -10 6 1 635.00 618.69 37.88 o -9 6 1 848.27 789.29 39.76 o -8 6 1 301.29 283.84 31.04 o -7 6 1 509.43 520.38 34.18 o -6 6 1 48.27 -47.62 56.42 o -5 6 1 150.69 114.73 20.43 o -4 6 1 1569.03 1553.76 46.91 o -3 6 1 287.31 239.76 20.59 o -2 6 1 27.53 30.49 15.32 o -1 6 1 938.16 854.05 29.47 o 0 6 1 137.66 92.72 12.89 o 1 6 1 938.11 876.52 31.59 o 2 6 1 1879.17 1925.93 59.57 o 3 6 1 931.95 785.68 30.80 o 4 6 1 1291.10 1384.88 39.61 o 5 6 1 8.48 -27.50 38.98 o 6 6 1 1196.73 1147.40 37.41 o 7 6 1 69.61 26.09 30.80 o 8 6 1 754.93 789.77 41.02 o 9 6 1 234.82 281.57 31.75 o 10 6 1 926.10 923.99 43.85 o 11 6 1 37.43 25.23 59.25 o 12 6 1 254.26 209.03 30.88 o 13 6 1 139.93 137.91 33.79 o 14 6 1 183.40 222.47 37.56 o 15 6 1 204.49 212.02 40.71 o 16 6 1 4.14 -91.86 91.86 o -15 7 1 895.03 937.19 58.86 o -14 7 1 13.14 -30.80 36.31 o -13 7 1 3277.70 3589.94 104.59 o -12 7 1 43.80 125.58 34.89 o -11 7 1 3512.25 3605.66 114.34 o -10 7 1 1054.17 1105.83 54.14 o -9 7 1 1327.64 1271.80 54.69 o -8 7 1 2982.27 2781.24 88.56 o -7 7 1 125.87 160.00 29.63 o -6 7 1 5372.47 5346.99 136.50 o -5 7 1 1185.49 1137.81 49.19 o -4 7 1 10272.02 9769.14 251.70 o -3 7 1 10.35 5.03 55.48 o -2 7 1 7743.45 7262.63 212.49 o -1 7 1 3224.07 2955.85 80.94 o 0 7 1 2655.51 2541.49 78.94 o 1 7 1 1432.83 1301.35 44.32 o 2 7 1 428.30 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