#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:26 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180928 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200873.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_2200873_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; The space group of tris(dimethyldithiophosphato)ruthenium(III) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m18 _journal_page_last m19 _journal_volume 58 _journal_year 2002 _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 97.121 _cell_angle_gamma 90.000 _cell_length_a 14.1212 _cell_length_b 11.1919 _cell_length_c 12.9788 _exptl_crystal_F_000 1148.00 _reflns_d_resolution_high 0.8416 _cod_data_source_file ci6082Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GKL004 in C2/c 030999' _shelx_refln_list_code 4 _shelx_f_calc_maximum 517.19 _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 31118.57 28035.35 39.17 o 4 0 0 5853.14 6343.29 27.26 o 6 0 0 2160.66 2003.55 19.86 o 8 0 0 4264.56 4276.17 32.67 o 10 0 0 50842.86 48003.16 122.21 o 12 0 0 8886.54 8885.25 59.93 o 14 0 0 191.41 214.45 16.59 o 16 0 0 1424.62 1483.00 47.48 o 1 1 0 11717.63 11857.63 23.11 o 3 1 0 17122.00 17368.92 40.26 o 5 1 0 57.45 46.72 4.51 o 7 1 0 6346.95 6943.99 38.63 o 9 1 0 1440.14 1334.17 21.66 o 11 1 0 5693.70 5738.50 46.94 o 13 1 0 738.16 668.87 22.38 o 15 1 0 0.28 10.72 20.17 o 0 2 0 30697.15 29910.74 42.60 o 2 2 0 8620.96 8895.20 29.06 o 4 2 0 4670.41 4745.15 26.36 o 6 2 0 1789.14 1894.28 20.76 o 8 2 0 662.70 754.90 16.25 o 10 2 0 568.60 532.29 16.97 o 12 2 0 3420.29 3410.22 39.35 o 14 2 0 1807.55 1792.67 47.74 o 16 2 0 442.88 487.87 32.42 o 1 3 0 18251.22 18370.18 42.78 o 3 3 0 65619.91 60283.05 90.26 o 5 3 0 9813.30 10047.60 43.69 o 7 3 0 7894.02 7762.72 43.87 o 9 3 0 8665.49 8840.06 53.07 o 11 3 0 597.54 637.98 20.40 o 13 3 0 4911.53 5000.44 71.48 o 15 3 0 1940.91 1921.60 51.31 o 0 4 0 1337.00 1500.87 15.16 o 2 4 0 9952.74 10382.29 38.99 o 4 4 0 11566.40 11830.57 47.48 o 6 4 0 88.64 129.43 6.68 o 8 4 0 817.82 839.15 19.32 o 10 4 0 5791.12 5746.15 47.66 o 12 4 0 4850.43 4807.69 48.74 o 14 4 0 3227.20 3420.43 64.59 o 1 5 0 179.83 142.96 7.58 o 3 5 0 169.33 191.47 10.11 o 5 5 0 4431.29 4443.65 33.58 o 7 5 0 11791.26 12129.27 60.47 o 9 5 0 2273.01 2244.03 32.85 o 11 5 0 19.45 65.36 8.85 o 13 5 0 18.25 39.57 13.53 o 15 5 0 174.72 191.22 17.36 o 0 6 0 59390.39 56896.32 105.06 o 2 6 0 24064.61 24641.47 72.03 o 4 6 0 5613.70 6179.13 40.26 o 6 6 0 99.00 122.29 7.58 o 8 6 0 5466.22 5513.58 46.03 o 10 6 0 6826.86 7046.62 57.04 o 12 6 0 4179.09 4101.30 69.44 o 14 6 0 15.30 27.57 13.79 o 1 7 0 25085.28 24296.06 76.36 o 3 7 0 1233.11 1371.44 21.30 o 5 7 0 667.79 660.96 19.14 o 7 7 0 3116.56 3246.57 37.19 o 9 7 0 9794.89 9713.17 66.43 o 11 7 0 4597.17 4520.23 50.73 o 13 7 0 819.29 923.40 39.57 o 0 8 0 2082.02 1840.67 25.81 o 2 8 0 275.55 239.21 13.18 o 4 8 0 5103.44 5238.89 43.14 o 6 8 0 1405.65 1429.39 27.62 o 8 8 0 0.61 26.04 8.12 o 10 8 0 894.22 899.66 26.90 o 12 8 0 639.77 598.41 36.76 o 1 9 0 133.92 173.86 10.29 o 3 9 0 2960.70 3083.95 35.56 o 5 9 0 4653.60 4714.51 44.95 o 7 9 0 4036.40 3957.82 44.95 o 9 9 0 446.82 457.23 22.02 o 11 9 0 229.14 243.55 12.46 o 0 10 0 3918.39 3806.69 40.08 o 2 10 0 3903.73 3829.92 40.08 o 4 10 0 2776.05 2986.43 38.81 o 6 10 0 1641.55 1649.20 31.77 o 8 10 0 809.85 802.13 25.99 o 10 10 0 1163.94 1128.14 32.13 o 1 11 0 924.70 936.16 24.19 o 3 11 0 575.98 622.41 24.01 o 5 11 0 1001.42 1001.52 27.26 o 7 11 0 1158.21 1070.45 30.51 o 9 11 0 45.69 79.91 11.37 o 0 12 0 3343.80 3338.73 43.87 o 2 12 0 2534.64 2412.53 38.09 o 4 12 0 795.08 696.95 24.91 o 6 12 0 174.57 187.90 12.09 o 1 13 0 1431.39 1399.01 32.31 o 3 13 0 1163.22 1117.68 29.97 o -15 1 1 495.67 465.15 30.12 o -13 1 1 7277.19 7312.38 59.03 o -11 1 1 13150.96 12997.26 68.24 o -9 1 1 5807.85 5945.54 40.98 o -7 1 1 5308.63 5204.42 33.22 o -5 1 1 12.27 8.68 4.15 o -3 1 1 26671.85 26574.30 48.92 o -1 1 1 67437.44 56413.56 51.27 o 1 1 1 50675.44 41446.19 47.12 o 3 1 1 31776.95 29719.01 54.70 o 5 1 1 188.82 210.87 9.57 o 7 1 1 6567.01 6842.13 38.99 o 9 1 1 12144.48 11721.05 58.67 o 11 1 1 11433.66 11403.98 65.53 o 13 1 1 2912.55 3056.63 39.53 o 15 1 1 261.76 261.93 19.40 o -16 2 1 1047.60 975.73 42.12 o -14 2 1 3195.24 3198.83 61.78 o -12 2 1 1942.92 1996.40 31.41 o -10 2 1 34.07 37.78 6.68 o -8 2 1 958.47 1053.34 18.41 o -6 2 1 5602.04 5772.96 33.58 o -4 2 1 48296.00 45866.60 78.17 o -2 2 1 7154.71 7520.96 27.62 o 0 2 1 24214.74 23879.37 28.65 o 2 2 1 159.04 145.26 7.58 o 4 2 1 55.82 161.60 8.30 o 6 2 1 20514.54 20234.59 63.54 o 8 2 1 6990.91 7017.52 43.87 o 10 2 1 8570.04 8723.65 55.42 o 12 2 1 51.69 73.27 8.30 o 14 2 1 190.80 217.26 15.83 o 16 2 1 1053.72 1075.55 43.66 o -15 3 1 284.91 292.31 23.74 o -13 3 1 623.79 731.16 23.11 o -11 3 1 1520.61 1485.81 26.72 o -9 3 1 23.33 -4.08 10.29 o -7 3 1 3173.22 3231.51 28.88 o -5 3 1 325.63 247.38 10.47 o -3 3 1 1726.28 1924.15 18.59 o -1 3 1 11768.97 11546.69 34.48 o 1 3 1 1788.29 1914.19 15.71 o 3 3 1 249.32 288.48 9.75 o 5 3 1 202.87 137.09 8.12 o 7 3 1 8939.81 9840.05 50.00 o 9 3 1 1612.47 1586.65 25.09 o 11 3 1 2620.68 2587.15 33.76 o 13 3 1 142.56 163.90 14.55 o 15 3 1 0.95 12.76 13.28 o -14 4 1 3880.14 3887.10 68.42 o -12 4 1 1871.33 1788.59 31.95 o -10 4 1 4273.07 4391.56 41.70 o -8 4 1 1349.41 1346.93 22.75 o -6 4 1 21683.39 22457.43 73.11 o -4 4 1 40590.88 39058.68 85.75 o -2 4 1 20276.70 20270.33 54.34 o 0 4 1 112.29 198.02 6.05 o 2 4 1 5988.11 6354.52 31.23 o 4 4 1 20524.81 20845.25 63.18 o 6 4 1 21176.16 21179.43 71.67 o 8 4 1 26379.47 26311.09 90.08 o 10 4 1 1526.68 1640.52 27.80 o 12 4 1 1575.12 1558.31 29.79 o 14 4 1 1162.18 1234.60 43.14 o -15 5 1 773.80 808.77 38.04 o -13 5 1 4689.43 4719.87 73.27 o -11 5 1 2868.86 2918.26 38.27 o -9 5 1 4498.84 4262.39 40.98 o -7 5 1 2402.78 2348.70 28.52 o -5 5 1 1840.73 1986.95 24.01 o -3 5 1 34740.66 34308.94 81.78 o -1 5 1 9500.80 10049.64 40.80 o 1 5 1 18638.94 18712.53 55.96 o 3 5 1 7258.69 7191.37 38.27 o 5 5 1 38.70 37.78 5.60 o 7 5 1 406.87 390.60 15.34 o 9 5 1 4633.23 5050.99 44.77 o 11 5 1 1508.74 1507.25 29.42 o 13 5 1 3433.53 3429.62 63.57 o 15 5 1 118.40 86.03 16.08 o -14 6 1 1522.90 1469.22 49.27 o -12 6 1 1477.68 1484.02 43.91 o -10 6 1 2590.86 2741.60 37.19 o -8 6 1 70.73 111.82 8.30 o -6 6 1 4202.44 4210.82 37.19 o -4 6 1 5417.10 5427.29 38.09 o -2 6 1 10661.58 10553.85 47.48 o 0 6 1 1227.97 1547.68 13.85 o 2 6 1 4662.25 5012.44 33.58 o 4 6 1 44.60 27.06 5.60 o 6 6 1 10.24 -1.02 11.73 o 8 6 1 7722.21 7505.89 53.98 o 10 6 1 209.05 251.98 14.44 o 12 6 1 1629.07 1639.24 45.95 o 14 6 1 445.00 473.31 32.17 o -13 7 1 1010.22 1020.15 41.61 o -11 7 1 6369.74 6216.15 58.49 o -9 7 1 2557.48 2695.14 36.65 o -7 7 1 8557.68 8564.60 57.41 o -5 7 1 2.47 0.00 12.09 o -3 7 1 3663.94 3874.85 33.40 o -1 7 1 22381.68 21824.30 72.57 o 1 7 1 12069.13 12243.38 55.24 o 3 7 1 2413.36 2547.83 27.80 o 5 7 1 3836.23 3856.21 36.65 o 7 7 1 1.29 -10.21 14.26 o 9 7 1 4587.89 4631.29 47.84 o 11 7 1 5408.99 5476.05 55.42 o 13 7 1 202.39 199.13 18.38 o -12 8 1 2533.13 2529.20 60.76 o -10 8 1 416.69 452.64 21.84 o -8 8 1 1085.99 1127.38 26.36 o -6 8 1 17969.23 18063.57 83.76 o -4 8 1 1246.14 1275.96 24.37 o -2 8 1 13103.42 13379.70 63.00 o 0 8 1 24139.19 23585.02 57.76 o 2 8 1 322.01 312.73 14.26 o 4 8 1 3700.68 3750.27 37.73 o 6 8 1 3872.60 3909.57 41.16 o 8 8 1 3906.05 3962.42 44.59 o 10 8 1 6964.98 6940.67 62.28 o 12 8 1 196.22 213.17 18.89 o -11 9 1 279.18 298.18 18.95 o -9 9 1 382.61 372.98 20.04 o -7 9 1 182.99 201.94 10.83 o -5 9 1 393.73 467.70 19.86 o -3 9 1 1324.31 1366.08 25.99 o -1 9 1 5422.54 5403.55 43.87 o 1 9 1 1.03 -12.28 12.28 o 3 9 1 7308.55 6975.90 51.09 o 5 9 1 1308.28 1254.26 26.54 o 7 9 1 473.81 503.69 21.12 o 9 9 1 2741.15 2651.74 40.62 o 11 9 1 523.78 506.25 24.55 o -10 10 1 115.70 107.73 11.37 o -8 10 1 582.62 534.59 23.11 o -6 10 1 219.39 248.91 13.72 o -4 10 1 8876.51 8722.11 62.82 o -2 10 1 319.84 283.38 15.52 o 0 10 1 5315.44 4982.31 31.91 o 2 10 1 410.25 389.58 18.59 o 4 10 1 2377.40 2368.11 34.48 o 6 10 1 4020.20 3951.95 46.21 o 8 10 1 852.79 840.43 27.08 o 10 10 1 240.06 239.98 15.52 o -9 11 1 1808.05 1917.00 38.63 o -7 11 1 470.13 462.85 23.83 o -5 11 1 3988.48 3978.50 46.94 o -3 11 1 11627.47 11496.14 73.83 o -1 11 1 2799.47 2791.64 37.73 o 1 11 1 4133.53 4042.32 44.41 o 3 11 1 9409.97 9154.33 66.97 o 5 11 1 1682.32 1774.29 32.85 o 7 11 1 2239.85 2242.25 38.63 o 9 11 1 915.77 862.64 29.06 o -6 12 1 1423.99 1467.17 33.40 o -4 12 1 408.30 425.06 20.58 o -2 12 1 611.21 601.73 22.93 o 0 12 1 14.77 -3.35 11.09 o 2 12 1 39.40 95.22 10.11 o 4 12 1 0.83 -15.52 15.52 o 6 12 1 59.98 5.11 17.87 o -3 13 1 915.43 853.70 29.24 o -1 13 1 321.12 311.71 16.43 o 1 13 1 2067.65 1981.08 38.09 o 3 13 1 249.14 250.19 15.89 o -16 0 2 1317.85 1335.19 45.70 o -14 0 2 2054.26 2198.08 49.78 o -12 0 2 10662.54 10402.46 64.63 o -10 0 2 2357.09 2113.07 27.26 o -8 0 2 27464.61 27470.13 79.25 o -6 0 2 27587.16 26616.17 66.61 o -4 0 2 16047.58 16634.95 43.14 o -2 0 2 113017.81 88202.49 76.72 o 0 0 2 119897.43 84006.32 160.73 o 2 0 2 8166.65 8229.40 27.62 o 4 0 2 21989.92 20669.36 53.25 o 6 0 2 11234.64 11326.11 47.30 o 8 0 2 4695.76 4639.20 35.74 o 10 0 2 25070.89 24019.83 90.08 o 12 0 2 1142.72 1243.54 25.45 o 14 0 2 1446.36 1392.63 42.89 o 16 0 2 4680.49 4607.54 79.91 o -15 1 2 922.46 892.25 36.76 o -13 1 2 869.31 872.85 23.83 o -11 1 2 40.79 41.61 7.40 o -9 1 2 3662.48 3574.11 32.31 o -7 1 2 25953.37 26160.47 72.75 o -5 1 2 2.97 3.32 4.15 o -3 1 2 12077.43 12399.37 34.66 o -1 1 2 37754.26 35844.79 47.84 o 1 1 2 19337.99 18937.95 37.91 o 3 1 2 2727.60 2954.52 19.86 o 5 1 2 668.61 617.56 12.46 o 7 1 2 2039.06 2023.97 22.75 o 9 1 2 20743.59 20300.20 78.71 o 11 1 2 108.84 121.78 8.85 o 13 1 2 3095.68 2981.83 56.93 o 15 1 2 0.41 26.55 13.53 o -16 2 2 0.71 23.23 22.47 o -14 2 2 500.01 467.70 31.91 o -12 2 2 549.53 535.61 19.32 o -10 2 2 10816.42 11062.90 60.29 o -8 2 2 1944.26 2088.56 24.19 o -6 2 2 3729.40 4294.81 29.24 o -4 2 2 14187.74 14850.70 45.31 o -2 2 2 5137.65 5286.11 23.65 o 0 2 2 1389.41 1513.35 10.54 o 2 2 2 12242.89 12290.36 37.01 o 4 2 2 1291.64 1529.47 16.97 o 6 2 2 6604.96 6798.99 38.63 o 8 2 2 614.02 671.93 16.43 o 10 2 2 2443.23 2412.78 31.23 o 12 2 2 3614.12 3606.54 41.52 o 14 2 2 1261.95 1180.99 41.10 o 16 2 2 149.15 142.45 18.13 o -15 3 2 5371.85 5311.64 82.20 o -13 3 2 6279.23 6173.26 55.78 o -11 3 2 2507.52 2639.99 33.94 o -9 3 2 26.90 106.46 7.04 o -7 3 2 61.72 94.71 5.78 o -5 3 2 82282.30 76918.50 118.96 o -3 3 2 242500.31 171216.41 157.23 o -1 3 2 8644.40 8809.68 32.31 o 1 3 2 17395.52 18762.57 46.94 o 3 3 2 733.38 766.39 12.82 o 5 3 2 36508.71 35723.02 84.48 o 7 3 2 53678.50 50259.95 113.91 o 9 3 2 3187.66 3256.53 34.84 o 11 3 2 154.02 137.09 9.03 o 13 3 2 2852.52 2798.02 57.44 o 15 3 2 1344.45 1299.70 45.19 o -16 4 2 490.78 537.39 35.74 o -14 4 2 2414.25 2413.04 56.16 o -12 4 2 3651.89 3497.78 42.06 o -10 4 2 2317.92 2453.63 32.13 o -8 4 2 394.57 458.25 15.34 o -6 4 2 775.73 792.69 16.79 o -4 4 2 32264.23 32212.72 79.61 o -2 4 2 9760.00 10250.56 40.08 o 0 4 2 2012.91 2132.40 13.08 o 2 4 2 1608.34 1741.61 18.05 o 4 4 2 7744.33 8026.69 40.62 o 6 4 2 17398.36 17864.44 67.51 o 8 4 2 9054.84 8826.53 53.98 o 10 4 2 54.82 51.57 8.12 o 12 4 2 903.12 976.75 25.27 o 14 4 2 1570.26 1501.64 48.00 o -15 5 2 389.19 368.39 27.06 o -13 5 2 911.20 901.70 36.00 o -11 5 2 218.70 278.27 15.52 o -9 5 2 1315.46 1291.28 25.63 o -7 5 2 8357.24 8303.18 50.55 o -5 5 2 308.14 282.10 13.18 o -3 5 2 57.67 79.91 5.96 o -1 5 2 2232.91 2199.36 20.76 o 1 5 2 7259.63 7786.97 37.55 o 3 5 2 149.97 152.16 7.40 o 5 5 2 3514.66 3892.47 32.49 o 7 5 2 1410.10 1478.92 24.91 o 9 5 2 5324.38 5316.75 46.39 o 11 5 2 2072.59 2038.52 33.40 o 13 5 2 916.17 925.95 38.80 o 15 5 2 236.39 257.85 18.38 o -14 6 2 688.21 605.05 37.27 o -12 6 2 1142.46 1135.04 40.85 o -10 6 2 4836.38 4600.14 46.75 o -8 6 2 3568.63 3683.38 38.63 o -6 6 2 2906.69 3338.22 34.66 o -4 6 2 393.80 487.61 15.34 o -2 6 2 6630.06 6771.92 38.81 o 0 6 2 23649.55 23275.11 49.14 o 2 6 2 5534.96 5690.76 36.47 o 4 6 2 1861.17 1764.59 23.29 o 6 6 2 917.40 977.26 20.40 o 8 6 2 930.20 975.22 23.11 o 10 6 2 2676.93 2809.00 38.09 o 12 6 2 1560.68 1479.17 45.19 o 14 6 2 265.26 276.48 22.72 o -13 7 2 2132.70 2101.83 55.40 o -11 7 2 76.35 78.89 10.11 o -9 7 2 3009.89 2937.92 38.99 o -7 7 2 5617.29 5819.17 49.10 o -5 7 2 7866.80 8435.93 53.07 o -3 7 2 9280.36 9478.04 51.27 o -1 7 2 4757.92 4513.34 34.84 o 1 7 2 12111.78 12500.97 56.32 o 3 7 2 236.19 241.00 13.00 o 5 7 2 6980.15 7203.88 49.64 o 7 7 2 8554.23 8509.96 58.31 o 9 7 2 7236.40 7393.31 59.75 o 11 7 2 3134.33 3113.05 44.59 o 13 7 2 108.31 101.35 15.32 o -12 8 2 1579.41 1538.15 48.25 o -10 8 2 4116.72 4213.11 49.10 o -8 8 2 1591.43 1644.09 31.23 o -6 8 2 22.09 34.21 9.93 o -4 8 2 147.22 138.11 9.57 o -2 8 2 9.15 9.96 12.64 o 0 8 2 4286.67 4181.60 26.31 o 2 8 2 9391.25 9303.67 54.16 o 4 8 2 3264.99 3389.03 36.28 o 6 8 2 391.13 404.13 17.87 o 8 8 2 881.52 856.00 25.27 o 10 8 2 193.50 311.97 17.15 o 12 8 2 2101.87 2075.03 56.16 o -11 9 2 969.16 948.16 28.70 o -9 9 2 49.15 77.61 9.93 o -7 9 2 290.54 261.93 15.52 o -5 9 2 7062.90 7175.54 55.42 o -3 9 2 9723.34 9902.59 60.65 o -1 9 2 2097.28 2070.43 29.06 o 1 9 2 1111.92 1101.59 23.11 o 3 9 2 503.91 520.54 18.05 o 5 9 2 6800.02 6736.95 54.52 o 7 9 2 4706.06 4774.51 48.56 o 9 9 2 696.12 684.44 25.27 o 11 9 2 28.18 20.42 16.43 o -10 10 2 130.52 158.79 11.91 o -8 10 2 98.28 78.12 10.29 o -6 10 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