#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/65/2206503.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_2206503_Fobs loop_ _publ_author_name 'Garcia-Orozco, Ivan' 'Pastor, Cesar J.' 'Souto, Beatriz' 'Delgado, Esther' 'Hern\'andez, Elisa' 'Alvarez-Toledano, Cecilio' _publ_section_title ; Nonacarbonyl-\m~3~-N,N-diethyldithiocarbamato-\k^3^S:S:S'-\m-hydrido-triosmium(3 Os---Os) ; _journal_coeditor_code NG6168 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1644 _journal_page_last m1645 _journal_volume 61 _journal_year 2005 _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 103.191 _cell_angle_gamma 90.000 _cell_length_a 15.0412 _cell_length_b 12.5376 _cell_length_c 23.2430 _exptl_crystal_F_000 3472.00 _reflns_d_resolution_high 0.8371 _[local]_cod_data_source_file ng6168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' datos_m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1355.72 _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 12.49 125.02 16.94 o 2 0 0 8096.46 8432.83 408.65 o 3 0 0 31694.12 33497.66 1539.46 o 4 0 0 231.12 609.40 157.47 o 5 0 0 643936.88 558704.06 24949.51 o 6 0 0 137072.61 137736.84 6214.86 o 7 0 0 224935.84 221000.70 9958.54 o 8 0 0 23557.53 24681.30 1518.54 o 9 0 0 9156.77 10037.92 795.71 o 10 0 0 15816.01 15154.09 641.78 o 11 0 0 139452.48 137534.95 4359.15 o 12 0 0 39108.81 38170.23 1441.00 o 13 0 0 2657.70 2480.38 350.26 o 14 0 0 5290.71 4734.35 483.20 o 15 0 0 7306.46 9013.28 1959.01 o 16 0 0 15656.83 16001.81 1293.28 o 17 0 0 124821.30 120812.96 8070.83 o 1 1 0 2003.27 2388.53 172.31 o 2 1 0 765587.00 578133.06 18106.08 o 3 1 0 15585.16 16431.03 552.51 o 4 1 0 18185.34 18550.15 633.62 o 5 1 0 573238.06 517534.66 17945.99 o 6 1 0 7349.90 7431.03 394.63 o 7 1 0 291339.72 278890.31 8898.26 o 8 1 0 3328.99 4148.58 295.15 o 9 1 0 94552.25 99645.77 3855.53 o 10 1 0 2836.26 2929.89 173.84 o 11 1 0 131075.34 126128.34 2841.17 o 12 1 0 1580.52 1874.67 223.70 o 13 1 0 12548.12 12315.61 563.18 o 14 1 0 47283.71 49150.19 2405.73 o 15 1 0 222066.41 227096.75 11658.51 o 16 1 0 36813.79 39814.01 4254.92 o 17 1 0 43319.03 48511.91 2134.31 o 0 2 0 580946.31 391965.72 17545.57 o 1 2 0 7710.04 8141.18 509.24 o 2 2 0 11953.43 12281.55 616.88 o 3 2 0 18232.31 18601.64 639.94 o 4 2 0 13171.83 13703.11 493.45 o 5 2 0 6623.44 7110.57 295.54 o 6 2 0 13920.29 13905.00 528.58 o 7 2 0 171101.36 177552.20 5697.75 o 8 2 0 23455.81 24248.81 985.00 o 9 2 0 1798.04 2042.78 177.48 o 10 2 0 207384.55 199644.09 4891.40 o 11 2 0 401.05 459.29 151.22 o 12 2 0 64310.55 63848.36 1873.24 o 13 2 0 3503.58 3444.96 367.82 o 14 2 0 741.92 759.87 244.31 o 15 2 0 29735.76 29200.90 1611.83 o 16 2 0 25602.18 26101.47 1425.44 o 17 2 0 28077.20 30336.54 1445.11 o 1 3 0 113418.57 108062.36 3465.32 o 2 3 0 46057.48 45965.82 2814.23 o 3 3 0 182046.20 177782.30 5698.45 o 4 3 0 12647.02 13782.05 515.08 o 5 3 0 131661.55 137204.91 4406.67 o 6 3 0 4404.06 5133.46 268.66 o 7 3 0 1489.55 2118.69 234.32 o 8 3 0 113878.12 115551.00 5091.10 o 9 3 0 31244.55 30622.08 959.40 o 10 3 0 18392.21 17014.55 673.18 o 11 3 0 5319.09 5627.41 371.65 o 12 3 0 54471.94 55264.29 1775.13 o 13 3 0 5272.72 5439.70 458.23 o 14 3 0 9.46 331.28 218.99 o 15 3 0 2306.19 2765.92 446.86 o 16 3 0 237.76 536.23 227.36 o 17 3 0 33025.72 38118.13 1689.90 o 0 4 0 738088.50 719816.88 32006.52 o 1 4 0 31110.63 32139.51 1114.88 o 2 4 0 32317.89 29902.16 1055.13 o 3 4 0 2509.13 2848.11 223.26 o 4 4 0 32462.57 33028.04 1437.19 o 5 4 0 239880.64 230546.02 7521.86 o 6 4 0 3514.89 3662.66 287.66 o 7 4 0 16174.01 16502.72 769.34 o 8 4 0 65122.04 60540.92 3184.80 o 9 4 0 17295.08 18384.87 988.46 o 10 4 0 190808.52 185150.97 5231.03 o 11 4 0 56115.54 55720.72 1793.53 o 12 4 0 30732.80 30216.78 1288.67 o 13 4 0 11.14 289.28 218.96 o 14 4 0 50456.89 49704.82 1912.57 o 15 4 0 411.13 1016.86 369.79 o 16 4 0 115615.48 125600.31 4219.67 o 1 5 0 62531.73 67711.68 2233.34 o 2 5 0 259669.14 266343.06 8435.52 o 3 5 0 204553.16 205070.88 6576.30 o 4 5 0 27647.82 25479.54 944.18 o 5 5 0 120.27 457.07 129.40 o 6 5 0 50237.91 50668.12 2302.42 o 7 5 0 21976.51 22315.77 1178.52 o 8 5 0 23667.98 22685.44 1073.11 o 9 5 0 363519.59 334970.25 9258.62 o 10 5 0 693.13 678.42 229.69 o 11 5 0 1281.20 1397.71 256.84 o 12 5 0 1.89 230.88 219.52 o 13 5 0 74279.04 70477.98 2544.30 o 14 5 0 29096.83 29361.62 1231.97 o 15 5 0 4180.35 4306.58 383.28 o 16 5 0 34801.64 36315.71 1972.02 o 0 6 0 88393.95 98515.87 4520.08 o 1 6 0 33335.55 36431.04 1264.79 o 2 6 0 241957.48 243791.58 7785.41 o 3 6 0 403.15 646.09 140.12 o 4 6 0 46844.44 48603.63 2175.30 o 5 6 0 18039.01 19342.54 1026.27 o 6 6 0 137870.98 140695.92 5954.12 o 7 6 0 352172.25 332368.81 13708.00 o 8 6 0 110142.90 103861.61 3183.08 o 9 6 0 2766.36 2908.11 315.23 o 10 6 0 46382.38 44727.89 1642.59 o 11 6 0 472.74 821.02 272.68 o 12 6 0 7321.71 7904.57 602.58 o 13 6 0 847.45 1042.30 288.67 o 14 6 0 98132.76 102899.43 4052.06 o 15 6 0 159039.73 173391.34 15525.34 o 16 6 0 9760.18 9427.07 626.16 o 1 7 0 32699.44 34013.37 1201.22 o 2 7 0 9073.25 9109.79 525.62 o 3 7 0 1260.01 1421.93 208.86 o 4 7 0 17239.50 16246.01 866.13 o 5 7 0 57537.18 58676.61 2182.71 o 6 7 0 3632.66 3499.03 219.34 o 7 7 0 25245.07 24773.89 1012.24 o 8 7 0 271772.69 255234.22 8416.46 o 9 7 0 266606.22 251704.73 8912.20 o 10 7 0 64083.40 62157.40 2540.25 o 11 7 0 16000.22 16302.27 866.79 o 12 7 0 74404.59 75625.28 3029.01 o 13 7 0 315704.41 329103.94 16921.36 o 14 7 0 22168.04 23661.15 1426.49 o 15 7 0 2397.06 2427.63 298.77 o 0 8 0 16003.09 16130.87 1003.68 o 1 8 0 20668.09 20572.99 723.11 o 2 8 0 102963.90 104157.94 3205.34 o 3 8 0 23080.47 23553.12 842.13 o 4 8 0 86914.70 87959.73 2498.41 o 5 8 0 14851.61 13860.47 469.68 o 6 8 0 140407.88 134189.52 3435.64 o 7 8 0 108785.45 107350.17 3210.09 o 8 8 0 38550.94 35635.07 1463.20 o 9 8 0 357.20 630.99 207.52 o 10 8 0 54786.79 53054.73 2978.87 o 11 8 0 7883.60 7148.87 575.25 o 12 8 0 3862.93 4032.80 413.50 o 13 8 0 4456.00 3944.69 383.50 o 14 8 0 72039.23 68918.50 3324.99 o 1 9 0 104288.96 107798.27 4037.39 o 2 9 0 7487.51 7491.82 421.63 o 3 9 0 23875.49 23036.94 899.33 o 4 9 0 12410.58 12189.64 454.21 o 5 9 0 2345.20 2618.10 188.94 o 6 9 0 6843.63 6604.91 288.54 o 7 9 0 30760.55 28949.95 945.06 o 8 9 0 4142.82 3514.22 347.49 o 9 9 0 12820.40 11541.18 731.47 o 10 9 0 403.06 424.29 179.59 o 11 9 0 44947.44 43020.77 2162.98 o 12 9 0 22790.39 22078.00 1192.73 o 13 9 0 3435.97 2984.89 284.08 o 0 10 0 3803.03 3742.70 388.72 o 1 10 0 7010.81 7192.55 412.24 o 2 10 0 7408.23 8051.37 448.27 o 3 10 0 40631.71 41674.29 1653.99 o 4 10 0 80928.55 80274.92 2640.85 o 5 10 0 6167.83 6442.33 379.12 o 6 10 0 1252.79 1460.48 229.91 o 7 10 0 35544.88 35484.04 1253.96 o 8 10 0 522.53 523.69 162.16 o 9 10 0 4439.17 4960.95 399.38 o 10 10 0 91402.63 89350.58 4228.24 o 11 10 0 24240.23 22722.56 1187.77 o 12 10 0 48360.92 45873.35 2209.85 o 13 10 0 6783.78 7190.37 630.99 o 1 11 0 46012.25 48580.90 2298.32 o 2 11 0 626.10 608.71 160.58 o 3 11 0 86371.47 89090.64 4057.11 o 4 11 0 30138.42 31062.56 1658.19 o 5 11 0 66601.97 68118.34 3653.88 o 6 11 0 37980.10 39769.90 2417.02 o 7 11 0 12847.99 12684.60 600.01 o 8 11 0 136876.75 143602.03 9450.21 o 9 11 0 18189.51 17638.43 1335.36 o 10 11 0 14419.39 14380.75 1115.24 o 11 11 0 55963.25 59283.90 3976.72 o 0 12 0 118155.84 124114.66 7894.74 o 1 12 0 1054.55 1405.00 202.14 o 2 12 0 18178.97 17587.95 933.86 o 3 12 0 1367.21 1547.65 212.52 o 4 12 0 16095.48 16478.83 887.12 o 5 12 0 2789.68 2600.30 374.19 o 6 12 0 202.25 281.16 126.92 o 7 12 0 131116.94 139141.06 8745.84 o 8 12 0 928.67 1071.22 234.79 o 9 12 0 6937.03 7102.33 601.64 o 10 12 0 87981.59 86196.45 5678.93 o 1 13 0 144.49 514.14 139.79 o 2 13 0 95677.74 98920.04 4466.97 o 3 13 0 5856.87 5952.70 432.89 o 4 13 0 1589.35 1904.27 206.75 o 5 13 0 74878.39 75134.55 3393.03 o 6 13 0 4636.33 4566.85 316.35 o 7 13 0 34341.09 34528.47 2259.83 o 0 14 0 273084.03 284577.38 17711.80 o 1 14 0 3988.61 4463.70 316.35 o 2 14 0 22261.14 22152.73 1084.28 o 3 14 0 44795.49 43958.00 2023.37 o 4 14 0 2162.08 2192.43 191.75 o 5 14 0 51297.43 49245.24 2230.89 o -17 1 1 5697.30 6007.16 1031.98 o -16 1 1 54446.88 57887.92 4280.28 o -15 1 1 15888.05 15741.73 919.70 o -14 1 1 141.46 207.92 165.12 o -13 1 1 29983.22 29180.62 1014.94 o -12 1 1 6553.47 6625.02 332.13 o -11 1 1 142472.77 139429.63 3283.39 o -10 1 1 106063.92 109097.25 2446.49 o -9 1 1 6990.44 7723.48 480.53 o -8 1 1 3747.81 3889.68 234.72 o -7 1 1 16907.29 18511.96 684.33 o -6 1 1 65240.34 67335.25 2201.67 o -5 1 1 108770.59 113847.76 3630.11 o -4 1 1 4002.10 4575.72 190.99 o -3 1 1 1320.14 1594.45 84.41 o -2 1 1 3252.19 3297.42 130.39 o -1 1 1 3.89 243.67 37.14 o 0 1 1 65219.54 60227.52 1910.27 o 1 1 1 27876.82 28023.13 1660.72 o 2 1 1 3148.93 3654.33 146.39 o 3 1 1 23035.87 24344.73 801.27 o 4 1 1 213998.34 208776.33 6602.53 o 5 1 1 5137.54 5728.52 242.77 o 6 1 1 10542.59 10837.65 423.59 o 7 1 1 120099.59 124611.22 4021.40 o 8 1 1 14992.38 15148.82 723.97 o 9 1 1 25701.02 25856.06 892.63 o 10 1 1 96086.82 94260.24 2278.88 o 11 1 1 35732.61 35421.55 1008.94 o 12 1 1 109201.79 107953.85 2832.72 o 13 1 1 7611.67 7438.82 505.73 o 14 1 1 14979.01 14683.75 756.66 o 15 1 1 10079.22 10513.20 895.68 o 16 1 1 793.31 1154.25 381.83 o 17 1 1 18612.42 19395.79 1599.49 o -17 2 1 7293.92 7723.09 593.05 o -16 2 1 45694.73 46779.18 3341.62 o -15 2 1 9750.94 8660.04 582.27 o -14 2 1 63507.54 64348.82 2214.54 o -13 2 1 168251.17 164532.06 5004.60 o -12 2 1 93125.36 91606.58 2551.16 o -11 2 1 221920.14 213227.92 5113.34 o -10 2 1 74553.05 72679.73 1767.76 o -9 2 1 134228.67 133737.50 3962.98 o -8 2 1 184150.38 187005.16 6007.73 o -7 2 1 45288.60 46480.50 1748.50 o -6 2 1 73672.79 79674.91 2872.95 o -5 2 1 385341.00 379779.38 12019.89 o -4 2 1 95294.63 100506.05 3232.08 o -3 2 1 66022.45 70139.65 2259.33 o -2 2 1 14573.49 14218.42 499.06 o -1 2 1 59948.94 55074.52 1946.10 o 0 2 1 10069.70 9798.53 775.11 o 1 2 1 936.64 1335.17 122.47 o 2 2 1 26318.42 30009.94 1238.62 o 3 2 1 16571.17 18262.89 687.97 o 4 2 1 54819.66 56509.61 1834.56 o 5 2 1 145233.56 148628.38 4734.41 o 6 2 1 85846.66 89099.63 2892.30 o 7 2 1 7502.30 7615.07 352.41 o 8 2 1 27928.28 31444.45 1332.63 o 9 2 1 354961.38 338234.44 8681.75 o 10 2 1 364729.84 340480.38 8273.66 o 11 2 1 43005.34 42041.01 1312.77 o 12 2 1 185608.67 181671.36 5125.15 o 13 2 1 23642.16 24787.03 1125.92 o 14 2 1 34106.99 32633.25 1392.66 o 15 2 1 103660.57 109758.83 4843.96 o 16 2 1 12629.48 12488.23 692.60 o 17 2 1 96953.88 112094.81 5856.05 o -17 3 1 8916.44 9943.68 641.22 o -16 3 1 59515.50 61084.07 2478.11 o -15 3 1 27627.79 27402.85 1197.83 o -14 3 1 19227.58 18627.65 936.92 o -13 3 1 77444.98 75442.95 2726.05 o -12 3 1 9114.60 8110.47 472.30 o -11 3 1 209654.81 204094.20 5730.51 o -10 3 1 197769.14 197360.61 5508.51 o -9 3 1 8382.14 8829.46 431.67 o -8 3 1 15257.84 15235.36 737.57 o -7 3 1 53323.00 55895.48 2099.48 o -6 3 1 66552.59 68112.34 2257.55 o -5 3 1 104248.50 110965.77 3615.88 o -4 3 1 911.11 1799.75 140.32 o -3 3 1 246859.27 244612.11 7778.78 o -2 3 1 18869.47 18968.82 1124.73 o -1 3 1 32658.88 32080.48 1653.05 o 0 3 1 1067.06 1235.13 117.64 o 1 3 1 37271.13 37969.83 1378.17 o 2 3 1 74754.04 80277.67 2595.48 o 3 3 1 308160.25 303345.44 11733.78 o 4 3 1 670660.13 608278.06 26953.08 o 5 3 1 2755.62 3746.60 418.51 o 6 3 1 83203.94 85518.81 3407.04 o 7 3 1 98663.03 98304.36 3901.42 o 8 3 1 22835.69 23792.41 1076.78 o 9 3 1 37372.27 36895.02 1126.64 o 10 3 1 109373.16 108489.09 3146.29 o 11 3 1 173297.53 167231.34 4746.32 o 12 3 1 133839.44 133274.55 4523.66 o 13 3 1 2497.57 2791.04 347.21 o 14 3 1 70633.55 69199.62 2537.06 o 15 3 1 19421.40 20077.70 1213.64 o 16 3 1 9254.32 9270.90 554.61 o -16 4 1 11958.33 11731.37 632.85 o -15 4 1 25908.88 25543.51 1130.89 o -14 4 1 229.35 208.85 223.82 o -13 4 1 54.09 304.44 211.38 o -12 4 1 140550.42 138453.73 4684.17 o -11 4 1 16624.29 16368.19 763.44 o -10 4 1 25651.48 24499.69 901.02 o -9 4 1 6255.53 5775.61 345.07 o -8 4 1 1052.41 1353.05 286.45 o -7 4 1 25391.13 25643.67 1493.09 o -6 4 1 22952.58 22167.79 949.92 o -5 4 1 411260.69 397957.38 12610.54 o -4 4 1 49120.53 50791.47 1714.41 o -3 4 1 72294.29 71513.67 3636.91 o -2 4 1 30876.73 32126.60 1220.24 o -1 4 1 241339.05 246248.95 7775.58 o 0 4 1 61511.16 62701.10 2068.12 o 1 4 1 48332.31 47157.48 1593.11 o 2 4 1 531890.13 499840.72 15787.12 o 3 4 1 8023.31 9003.11 394.29 o 4 4 1 10022.15 10795.06 455.01 o 5 4 1 44419.30 47839.90 1636.90 o 6 4 1 165993.80 170731.16 5501.96 o 7 4 1 69503.91 74045.73 2502.01 o 8 4 1 6759.02 5710.69 380.87 o 9 4 1 38996.83 37833.29 1250.69 o 10 4 1 40090.11 38571.38 1299.55 o 11 4 1 22502.63 20407.04 826.15 o 12 4 1 27277.79 27798.40 1211.13 o 13 4 1 106110.41 101779.86 3560.01 o 14 4 1 645.26 863.87 353.71 o 15 4 1 621.49 609.87 234.69 o 16 4 1 7534.60 7343.69 469.47 o -16 5 1 39073.56 41297.52 1798.93 o -15 5 1 4493.23 4794.47 469.47 o -14 5 1 47593.03 45594.18 1760.30 o -13 5 1 36.79 531.86 273.23 o -12 5 1 2879.57 2658.28 356.85 o -11 5 1 15593.46 14955.30 688.14 o -10 5 1 3249.87 4001.51 503.43 o -9 5 1 6420.03 6514.49 442.71 o -8 5 1 24372.97 23242.11 933.25 o -7 5 1 53244.84 49850.49 2984.32 o -6 5 1 9796.73 9758.75 779.44 o -5 5 1 21669.40 20604.32 1745.27 o -4 5 1 18142.22 17199.07 1062.50 o -3 5 1 323966.59 319616.63 11239.38 o -2 5 1 4780.02 6075.55 380.63 o -1 5 1 144708.45 145877.08 4702.78 o 0 5 1 356829.78 383504.13 14287.69 o 1 5 1 34874.32 36047.75 1252.24 o 2 5 1 141148.63 142585.77 4621.33 o 3 5 1 63510.48 69537.41 2765.54 o 4 5 1 150761.16 151909.89 4948.97 o 5 5 1 121409.58 127242.98 4190.77 o 6 5 1 2752.64 2986.94 267.60 o 7 5 1 16748.81 16112.34 741.64 o 8 5 1 5211.99 5284.89 347.27 o 9 5 1 12818.57 11773.71 557.22 o 10 5 1 16245.50 15276.39 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