#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200872.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_2200872_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; The space group of tris(dimethyldithiophosphato)osmium(III) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m20 _journal_page_last m21 _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 96.988 _cell_angle_gamma 90.000 _cell_length_a 14.1380 _cell_length_b 11.2280 _cell_length_c 12.9700 _exptl_crystal_F_000 1276.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file ci6081Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gkl007 moka 55kv 23maroom mon 2nov99' _shelx_refln_list_code 4 _shelx_f_calc_maximum 631.64 _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 91023.86 70874.05 330.76 o 4 0 0 2153.01 1937.75 44.76 o 6 0 0 22983.82 21527.81 330.42 o 8 0 0 26307.16 24621.18 416.18 o 10 0 0 95446.03 88409.16 872.01 o 12 0 0 22695.33 21583.51 423.02 o 14 0 0 2972.39 2947.46 114.13 o 16 0 0 5017.72 4888.63 149.66 o 1 1 0 30856.70 27584.77 446.60 o 3 1 0 4402.09 4429.62 60.39 o 5 1 0 4483.06 4129.89 82.18 o 7 1 0 15811.43 15922.91 201.23 o 9 1 0 7313.03 6694.62 93.50 o 11 1 0 12581.06 11700.78 389.19 o 13 1 0 80.44 318.38 54.83 o 15 1 0 615.54 615.72 68.13 o 0 2 0 15996.23 15099.16 180.42 o 2 2 0 19412.43 18262.88 178.14 o 4 2 0 11227.98 10827.11 137.52 o 6 2 0 104.84 31.66 107.46 o 8 2 0 4613.52 4642.88 61.12 o 10 2 0 2542.59 2452.44 63.90 o 12 2 0 6599.15 6366.78 169.48 o 14 2 0 3647.50 3630.68 171.19 o 16 2 0 57.13 -76.80 173.19 o 1 3 0 63211.00 57127.12 823.32 o 3 3 0 136401.22 118904.89 407.80 o 5 3 0 41369.73 39445.43 418.23 o 7 3 0 33012.56 30779.14 468.63 o 9 3 0 27868.92 26731.90 1454.08 o 11 3 0 7255.56 6948.27 314.19 o 13 3 0 14897.44 14262.71 595.57 o 15 3 0 7137.40 6880.07 403.54 o 0 4 0 11483.74 11137.89 185.88 o 2 4 0 28177.40 27181.65 244.51 o 4 4 0 29929.62 28391.41 209.01 o 6 4 0 3533.12 3549.28 52.79 o 8 4 0 7645.20 7526.61 263.11 o 10 4 0 13744.96 13203.09 837.32 o 12 4 0 10394.11 9733.15 203.65 o 14 4 0 7025.98 6907.23 159.57 o 1 5 0 2025.84 1881.40 39.62 o 3 5 0 1434.97 1370.05 67.83 o 5 5 0 7596.49 7075.71 81.40 o 7 5 0 15179.40 14947.48 212.26 o 9 5 0 3885.31 3705.82 100.29 o 11 5 0 254.63 227.19 82.01 o 13 5 0 102.59 115.46 62.08 o 15 5 0 625.24 584.33 72.48 o 0 6 0 117154.52 108362.09 812.89 o 2 6 0 58721.52 56545.72 936.41 o 4 6 0 506.26 487.97 38.88 o 6 6 0 4636.93 4662.06 120.24 o 8 6 0 20833.37 19946.20 304.45 o 10 6 0 20810.23 19181.20 884.31 o 12 6 0 11738.80 11050.26 937.10 o 14 6 0 859.45 906.80 74.83 o 1 7 0 51589.14 48494.50 424.86 o 3 7 0 9294.57 9038.38 120.63 o 5 7 0 6692.77 6508.08 88.52 o 7 7 0 12075.23 12320.64 188.10 o 9 7 0 21022.64 19702.85 535.78 o 11 7 0 11112.50 10685.41 453.09 o 13 7 0 3109.52 2938.09 102.34 o 0 8 0 2672.19 2510.09 89.87 o 2 8 0 593.44 603.44 112.59 o 4 8 0 6210.31 5972.27 216.46 o 6 8 0 1934.05 1877.96 155.64 o 8 8 0 35.67 50.59 62.34 o 10 8 0 1234.44 1100.71 72.48 o 12 8 0 888.45 794.58 73.81 o 1 9 0 5593.12 5766.44 86.14 o 3 9 0 14297.10 13723.90 297.96 o 5 9 0 14972.42 14098.67 574.05 o 7 9 0 11748.65 11638.81 157.53 o 9 9 0 3761.73 3644.04 95.63 o 11 9 0 2685.98 2749.14 88.50 o 0 10 0 12032.84 11694.17 218.68 o 2 10 0 12437.29 11942.36 170.09 o 4 10 0 10940.67 10692.94 150.06 o 6 10 0 7194.75 7016.23 472.74 o 8 10 0 4316.78 4411.69 322.05 o 10 10 0 4418.40 4478.31 78.74 o 1 11 0 753.75 902.70 98.07 o 3 11 0 373.76 478.01 283.44 o 5 11 0 664.91 690.42 149.66 o 7 11 0 939.72 982.79 73.09 o 9 11 0 23.77 68.50 161.06 o 0 12 0 10134.55 9784.10 191.69 o 2 12 0 7414.26 7288.98 116.41 o 4 12 0 3253.80 3287.63 317.26 o 6 12 0 2007.72 1983.06 94.82 o 1 13 0 6000.81 6034.21 117.83 o 3 13 0 4066.51 4084.09 104.25 o -15 1 1 2919.82 2868.08 95.67 o -13 1 1 15835.39 15640.02 208.74 o -11 1 1 29609.00 28160.39 385.70 o -9 1 1 22908.49 22169.36 324.44 o -7 1 1 24103.96 22736.64 597.63 o -5 1 1 8823.18 8743.19 118.13 o -3 1 1 70044.85 71312.33 1164.84 o -1 1 1 133309.61 119013.98 4854.96 o 1 1 1 108920.60 98956.76 5033.61 o 3 1 1 73574.26 74204.11 3085.68 o 5 1 1 6164.68 6652.77 207.58 o 7 1 1 26761.77 26468.45 611.29 o 9 1 1 33728.04 31929.06 373.30 o 11 1 1 26208.72 25072.52 302.10 o 13 1 1 8825.50 8785.53 262.42 o 15 1 1 2436.33 2377.89 82.15 o -16 2 1 4049.90 4097.12 249.95 o -14 2 1 9681.75 9179.10 254.90 o -12 2 1 10608.13 10034.28 265.33 o -10 2 1 6416.29 6045.79 82.59 o -8 2 1 11682.21 11692.48 253.71 o -6 2 1 27310.22 26943.16 951.96 o -4 2 1 103623.40 103286.25 4210.37 o -2 2 1 37961.49 38393.44 1033.89 o 0 2 1 70941.30 73492.45 1270.42 o 2 2 1 15406.36 15486.65 373.13 o 4 2 1 10674.36 11009.22 343.75 o 6 2 1 57581.97 56778.52 2407.58 o 8 2 1 25158.77 25218.80 374.50 o 10 2 1 23152.49 22459.39 271.09 o 12 2 1 3545.81 3343.96 77.20 o 14 2 1 1149.12 1133.19 144.71 o 16 2 1 4602.19 4515.14 204.33 o -15 3 1 423.52 383.47 76.20 o -13 3 1 1087.17 1120.87 66.77 o -11 3 1 2488.25 2480.19 132.75 o -9 3 1 46.26 -113.96 113.96 o -7 3 1 4661.41 4627.55 206.04 o -5 3 1 1172.22 1018.70 63.56 o -3 3 1 3949.89 3913.26 72.28 o -1 3 1 14290.93 14491.08 317.95 o 1 3 1 3002.39 3169.58 120.79 o 3 3 1 77.27 86.62 31.63 o 5 3 1 1313.40 1179.68 118.91 o 7 3 1 10771.17 11926.39 723.54 o 9 3 1 2398.28 2294.32 60.40 o 11 3 1 3260.69 3091.02 135.14 o 13 3 1 8.72 36.22 76.78 o 15 3 1 59.26 99.91 83.84 o -16 4 1 5077.51 4857.88 154.79 o -14 4 1 9300.49 9245.19 345.28 o -12 4 1 7727.98 7602.75 245.00 o -10 4 1 12609.95 12419.13 279.16 o -8 4 1 9326.08 9393.97 161.79 o -6 4 1 44658.99 45477.32 2929.35 o -4 4 1 73447.14 66985.60 409.55 o -2 4 1 50946.82 51537.95 2270.05 o 0 4 1 6712.99 6479.60 90.73 o 2 4 1 25140.31 26433.08 1565.48 o 4 4 1 45345.42 43448.08 258.50 o 6 4 1 44969.76 45021.16 2647.11 o 8 4 1 48766.07 48810.57 976.05 o 10 4 1 7276.52 7564.31 195.79 o 12 4 1 6186.91 6086.83 95.43 o 14 4 1 4500.87 4315.38 235.77 o -15 5 1 3571.98 3433.91 95.83 o -13 5 1 11950.22 11569.60 751.73 o -11 5 1 11657.91 11258.65 164.40 o -9 5 1 19672.57 19176.69 385.77 o -7 5 1 1866.40 1956.81 106.61 o -5 5 1 16312.34 16022.33 161.26 o -3 5 1 75580.34 74955.34 2991.71 o -1 5 1 40401.38 41340.51 323.40 o 1 5 1 56730.00 57187.66 1942.88 o 3 5 1 30359.18 30887.33 2067.26 o 5 5 1 6530.53 6548.43 74.71 o 7 5 1 11329.29 11360.26 195.62 o 9 5 1 19068.04 19790.22 268.67 o 11 5 1 8629.93 8373.79 298.47 o 13 5 1 9281.33 9270.19 362.20 o 15 5 1 1871.43 1905.05 83.89 o -14 6 1 2247.86 2304.00 228.42 o -12 6 1 2449.27 2575.00 81.66 o -10 6 1 4454.92 4533.70 86.13 o -8 6 1 1331.29 1379.67 59.40 o -6 6 1 1398.09 1341.37 40.88 o -4 6 1 8084.15 8064.71 404.91 o -2 6 1 16075.19 15445.17 190.51 o 0 6 1 44.66 53.49 46.56 o 2 6 1 9642.97 9858.57 572.51 o 4 6 1 266.10 248.02 124.38 o 6 6 1 784.02 739.61 36.76 o 8 6 1 11745.60 12048.72 500.41 o 10 6 1 1069.37 1152.68 100.29 o 12 6 1 2759.17 2837.49 147.27 o 14 6 1 820.92 888.96 74.05 o -13 7 1 2980.67 2811.22 302.06 o -11 7 1 12536.10 12335.06 505.37 o -9 7 1 7572.58 7808.17 280.87 o -7 7 1 16451.02 16210.10 192.51 o -5 7 1 2544.45 2740.36 198.70 o -3 7 1 219.47 267.79 41.56 o -1 7 1 41581.62 38636.32 380.29 o 1 7 1 24625.93 24359.66 308.90 o 3 7 1 10073.33 9806.38 333.15 o 5 7 1 11062.91 11348.94 566.70 o 7 7 1 2023.07 2055.35 49.88 o 9 7 1 11843.99 11986.33 166.99 o 11 7 1 10885.77 11024.68 161.04 o 13 7 1 1507.32 1639.26 139.75 o -12 8 1 8409.32 8098.47 121.61 o -10 8 1 5468.79 5674.14 161.96 o -8 8 1 7561.02 7498.56 84.55 o -6 8 1 37127.93 36996.21 442.96 o -4 8 1 13014.15 12651.08 178.16 o -2 8 1 36491.43 35021.07 1067.63 o 0 8 1 52287.77 49342.32 514.76 o 2 8 1 8735.56 7995.98 182.98 o 4 8 1 18538.31 18811.72 815.80 o 6 8 1 16489.75 16914.90 360.15 o 8 8 1 13633.13 13542.33 185.41 o 10 8 1 16165.67 16950.02 491.70 o 12 8 1 2733.54 2965.67 154.28 o -11 9 1 1378.12 1475.83 156.15 o -9 9 1 32.10 -46.11 111.02 o -7 9 1 1149.76 1142.58 63.35 o -5 9 1 2465.48 2514.66 93.97 o -3 9 1 66.87 -13.01 138.32 o -1 9 1 9817.43 9679.55 179.90 o 1 9 1 676.86 808.50 189.47 o 3 9 1 2469.19 2354.98 69.94 o 5 9 1 4428.27 4308.44 146.42 o 7 9 1 1968.87 2089.12 109.85 o 9 9 1 4551.37 4760.61 115.12 o 11 9 1 1429.89 1359.39 77.99 o -10 10 1 885.09 820.37 86.00 o -8 10 1 1970.10 1940.10 78.06 o -6 10 1 1572.67 1696.62 166.23 o -4 10 1 14051.81 13495.40 545.17 o -2 10 1 341.48 380.05 231.67 o 0 10 1 1198.75 1131.50 64.27 o 2 10 1 2583.46 2735.90 203.48 o 4 10 1 5007.29 5022.24 90.12 o 6 10 1 7608.28 7583.75 112.55 o 8 10 1 2740.67 2632.73 83.74 o 10 10 1 72.66 57.26 59.66 o -9 11 1 6334.23 6314.61 281.56 o -7 11 1 4406.91 4196.89 375.69 o -5 11 1 11324.55 10772.41 443.18 o -3 11 1 24262.76 23937.97 447.96 o -1 11 1 11615.06 10934.98 149.65 o 1 11 1 13489.89 13189.97 262.76 o 3 11 1 19818.10 19471.02 908.06 o 5 11 1 7024.75 6811.73 146.76 o 7 11 1 8377.54 8514.12 206.21 o 9 11 1 4746.24 4790.53 104.76 o -6 12 1 253.33 253.54 88.50 o -4 12 1 1760.66 1755.60 237.82 o -2 12 1 2446.98 2344.06 129.16 o 0 12 1 654.79 590.15 293.69 o 2 12 1 1107.89 1070.17 76.42 o 4 12 1 437.15 505.10 70.66 o 6 12 1 219.14 195.35 70.07 o -3 13 1 186.08 -186.89 186.89 o -1 13 1 1113.21 1260.16 133.09 o 1 13 1 3095.79 3144.22 96.76 o 3 13 1 747.96 796.00 78.51 o -16 0 2 5192.55 5141.83 150.69 o -14 0 2 7682.35 7836.09 161.96 o -12 0 2 26828.62 25260.83 446.25 o -10 0 2 18024.61 16786.46 329.74 o -8 0 2 64426.52 64526.72 646.83 o -6 0 2 72638.07 72933.10 578.15 o -4 0 2 58703.81 62927.25 432.93 o -2 0 2 211202.86 184832.77 541.24 o 0 0 2 220697.11 170230.50 3547.14 o 2 0 2 46233.72 48791.66 306.50 o 4 0 2 67032.06 70937.61 481.45 o 6 0 2 40121.17 42929.20 464.71 o 8 0 2 25286.04 25948.32 429.85 o 10 0 2 52951.88 51687.53 689.54 o 12 0 2 8872.34 8752.18 169.82 o 14 0 2 6875.15 6375.35 148.98 o 16 0 2 9420.99 8839.99 187.59 o -15 1 2 2478.41 2518.97 83.57 o -13 1 2 3404.99 3384.03 77.92 o -11 1 2 1587.17 1482.06 62.08 o -9 1 2 346.68 369.35 64.07 o -7 1 2 41796.29 43074.74 392.95 o -5 1 2 2350.77 2415.77 36.58 o -3 1 2 2055.00 2309.86 212.19 o -1 1 2 69939.21 66772.38 1342.81 o 1 1 2 5730.62 5960.78 197.26 o 3 1 2 15591.83 17363.49 264.47 o 5 1 2 7318.33 7808.71 156.50 o 7 1 2 8346.58 8589.46 119.51 o 9 1 2 33337.98 33505.72 593.52 o 11 1 2 1963.97 1953.60 77.56 o 13 1 2 537.05 546.56 58.95 o 15 1 2 678.12 712.20 68.97 o -16 2 2 250.87 437.83 199.55 o -14 2 2 1892.01 1806.19 103.19 o -12 2 2 2098.03 1949.43 68.25 o -10 2 2 15980.67 16127.44 259.69 o -8 2 2 144.40 113.71 65.09 o -6 2 2 439.05 636.77 41.00 o -4 2 2 26392.77 27796.10 310.26 o -2 2 2 663.89 684.04 18.64 o 0 2 2 292.49 327.62 26.82 o 2 2 2 23712.28 24206.30 890.85 o 4 2 2 5770.45 6775.69 123.35 o 6 2 2 14665.74 15865.00 499.05 o 8 2 2 3743.14 3935.00 58.59 o 10 2 2 338.34 400.57 50.57 o 12 2 2 7021.66 7149.52 117.37 o 14 2 2 2601.14 2532.20 134.12 o 16 2 2 26.84 -171.81 173.23 o -15 3 2 12889.19 12619.45 612.66 o -13 3 2 18733.76 18406.93 451.04 o -11 3 2 13061.24 13043.14 180.92 o -9 3 2 5221.38 5290.59 187.42 o -7 3 2 6972.44 7178.78 299.84 o -5 3 2 151626.05 147146.78 2548.87 o -3 3 2 362375.81 307707.28 13156.67 o -1 3 2 39195.07 41190.60 262.42 o 1 3 2 1181.42 1568.24 37.42 o 3 3 2 19555.37 19753.91 415.70 o 5 3 2 88806.98 89369.85 3647.25 o 7 3 2 102665.68 101000.87 3849.70 o 9 3 2 14702.73 14730.92 753.61 o 11 3 2 2018.08 2041.20 65.35 o 13 3 2 9968.90 10058.67 146.42 o 15 3 2 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