#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018801.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_2018801_Fobs loop_ _publ_author_name 'Ozawa, Yoshiki' 'Kim, Misa' 'Toriumi, Koshiro' _publ_section_title ; A one-dimensional platinum mixed-valence complex with bridging thiocyanate S atoms: [[Pt^II^(en)~2~](\m-SCN)[Pt^IV^(en)~2~](\m-SCN)](ClO~4~)~4~ (en is ethane-1,2-diamine) ; _journal_coeditor_code WQ3023 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 146 _journal_page_last 149 _journal_volume 69 _journal_year 2013 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.507 _cell_angle_gamma 90.000 _cell_length_a 30.5150 _cell_length_b 8.3572 _cell_length_c 7.4430 _exptl_crystal_F_000 1268.00 _reflns_d_resolution_high 0.7105 _[local]_cod_data_source_file wq3023IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' km9404-2 in C 1 2 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.70 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 -11 0 3138.63 3096.71 354.86 o 3 -11 0 3888.10 3772.45 476.44 o 5 -11 0 3026.10 3194.85 316.08 o 7 -11 0 3227.08 3489.48 356.07 o 9 -11 0 4079.19 4097.27 325.24 o 11 -11 0 1989.93 1897.16 245.23 o 13 -11 0 3177.35 3334.37 284.67 o 15 -11 0 1435.46 1495.55 227.74 o 0 -10 0 16736.05 18972.08 1585.25 o 2 -10 0 76.22 43.21 80.58 o 4 -10 0 10232.73 10517.44 686.89 o 6 -10 0 1447.48 1532.79 193.23 o 8 -10 0 5507.71 5506.17 520.69 o 10 -10 0 0.45 20.93 28.47 o 12 -10 0 4161.39 4259.78 283.84 o 14 -10 0 322.15 359.28 84.77 o 16 -10 0 6171.69 6361.68 435.64 o 18 -10 0 394.82 452.49 97.75 o 20 -10 0 7285.53 7322.60 486.99 o 22 -10 0 238.61 252.20 87.01 o 1 -9 0 4142.51 4223.17 334.04 o 3 -9 0 4209.59 4703.69 381.61 o 5 -9 0 9562.70 9834.55 575.77 o 7 -9 0 8661.30 8793.01 493.52 o 9 -9 0 6198.00 6601.11 636.32 o 11 -9 0 3003.15 3302.83 239.15 o 13 -9 0 6256.86 6426.35 403.73 o 15 -9 0 2772.29 2881.80 270.52 o 17 -9 0 2825.94 2963.18 201.32 o 19 -9 0 3353.67 3539.01 288.12 o 21 -9 0 3634.94 3683.47 246.32 o 23 -9 0 1718.17 1660.51 206.17 o 25 -9 0 7521.86 8123.18 563.03 o 27 -9 0 3343.27 3581.62 250.02 o 0 -8 0 14927.19 16265.62 1444.66 o 2 -8 0 571.89 589.52 94.53 o 4 -8 0 10620.21 10928.82 562.48 o 6 -8 0 1108.59 1259.59 158.63 o 8 -8 0 18665.23 18651.03 1174.97 o 10 -8 0 760.49 796.66 104.56 o 12 -8 0 18467.10 18974.54 792.82 o 14 -8 0 12.83 40.44 28.88 o 16 -8 0 11686.96 12020.52 583.19 o 18 -8 0 1223.19 1335.79 108.75 o 20 -8 0 9797.10 10232.29 451.26 o 22 -8 0 421.11 475.81 81.76 o 24 -8 0 4230.03 4522.48 319.27 o 26 -8 0 445.20 235.51 148.06 o 28 -8 0 5904.98 6186.06 430.06 o 30 -8 0 712.28 647.56 239.06 o 1 -7 0 5761.57 5774.79 295.32 o 3 -7 0 9321.09 9932.24 483.39 o 5 -7 0 8801.16 8063.85 508.72 o 7 -7 0 19097.35 19371.47 1011.57 o 9 -7 0 14943.88 15469.17 635.29 o 11 -7 0 7916.10 8097.41 292.34 o 13 -7 0 20036.04 20285.33 856.32 o 15 -7 0 6805.30 6955.59 272.88 o 17 -7 0 6662.18 6921.37 319.96 o 19 -7 0 4352.36 4387.61 220.27 o 21 -7 0 6644.24 6940.83 290.24 o 23 -7 0 4056.48 4380.80 199.69 o 25 -7 0 6750.34 7124.04 345.14 o 27 -7 0 2038.71 2189.43 145.06 o 29 -7 0 4905.83 5302.63 292.55 o 31 -7 0 832.08 798.33 146.58 o 33 -7 0 4585.42 4772.71 660.15 o 0 -6 0 41173.65 38495.12 2864.23 o 2 -6 0 5388.33 5484.98 233.80 o 4 -6 0 34547.22 35121.31 1452.94 o 6 -6 0 2253.77 2152.26 118.17 o 8 -6 0 27068.50 27170.22 1126.90 o 10 -6 0 101.95 118.81 35.14 o 12 -6 0 24207.56 23696.75 778.64 o 14 -6 0 920.20 976.92 104.20 o 16 -6 0 24458.97 25022.80 870.69 o 18 -6 0 3207.21 3211.47 141.39 o 20 -6 0 9080.79 9339.31 363.05 o 22 -6 0 1936.35 2045.73 101.37 o 24 -6 0 12896.13 13047.82 550.16 o 26 -6 0 414.45 469.30 53.15 o 28 -6 0 7644.77 8075.67 310.04 o 30 -6 0 201.99 205.76 41.32 o 32 -6 0 6551.04 6973.44 499.03 o 34 -6 0 382.71 399.76 175.96 o 36 -6 0 4543.70 4935.03 709.59 o 1 -5 0 20560.25 20484.06 703.80 o 3 -5 0 35526.22 35631.77 1400.43 o 5 -5 0 9950.79 9898.25 348.11 o 7 -5 0 17651.66 17206.18 592.41 o 9 -5 0 42727.79 41743.54 1724.61 o 11 -5 0 13676.69 13897.05 396.60 o 13 -5 0 11580.34 11804.23 348.02 o 15 -5 0 3076.06 3131.07 110.87 o 17 -5 0 10070.93 10019.04 298.45 o 19 -5 0 10469.80 10053.54 294.85 o 21 -5 0 12217.14 12514.26 412.21 o 23 -5 0 16907.08 17334.14 540.76 o 25 -5 0 15456.64 15537.05 444.03 o 27 -5 0 2613.78 2727.56 112.54 o 29 -5 0 12197.80 12839.57 403.90 o 31 -5 0 1284.36 1373.61 107.13 o 33 -5 0 1964.48 2048.71 350.86 o 35 -5 0 510.91 512.17 312.84 o 37 -5 0 1986.45 2420.44 450.89 o 0 -4 0 59980.66 57793.95 3684.69 o 2 -4 0 15356.65 15813.52 494.58 o 4 -4 0 61521.91 58741.63 2551.04 o 6 -4 0 7810.75 8299.74 355.30 o 8 -4 0 34641.06 34283.43 1251.32 o 10 -4 0 956.07 953.13 43.77 o 12 -4 0 19003.34 18725.23 528.12 o 14 -4 0 11579.63 11998.56 297.45 o 16 -4 0 52655.36 50671.80 1782.68 o 18 -4 0 5482.24 5446.74 155.54 o 20 -4 0 21136.81 21262.62 633.96 o 22 -4 0 3155.88 3128.74 148.99 o 24 -4 0 20666.16 20602.63 594.71 o 26 -4 0 499.61 544.51 40.98 o 28 -4 0 14155.99 14290.23 334.79 o 30 -4 0 665.89 656.35 46.58 o 32 -4 0 8012.77 8603.72 388.54 o 34 -4 0 1307.54 1337.29 276.28 o 36 -4 0 7105.94 8017.58 1378.73 o 38 -4 0 595.67 598.19 224.44 o 40 -4 0 2331.70 2659.07 818.71 o 1 -3 0 1989.30 2062.25 65.45 o 3 -3 0 28744.77 28565.45 957.45 o 5 -3 0 14264.20 15312.47 399.50 o 7 -3 0 25465.26 22547.93 4443.75 o 9 -3 0 36730.98 35896.65 1034.19 o 11 -3 0 34616.20 33857.41 954.08 o 13 -3 0 50991.50 49799.56 1587.77 o 15 -3 0 15815.39 15751.74 374.15 o 17 -3 0 31860.19 32525.81 962.25 o 19 -3 0 12121.79 12065.30 285.43 o 21 -3 0 14401.31 14293.08 349.58 o 23 -3 0 11789.19 11612.00 279.90 o 25 -3 0 7801.78 7756.87 226.99 o 27 -3 0 4786.19 4838.69 100.11 o 29 -3 0 16731.07 17182.12 374.25 o 31 -3 0 3070.81 3329.98 180.49 o 33 -3 0 7288.73 8066.41 499.89 o 35 -3 0 1749.92 1942.50 319.64 o 37 -3 0 5715.02 6254.58 709.53 o 39 -3 0 1740.77 1816.85 280.42 o 0 -2 0 67447.22 68356.49 3852.33 o 2 -2 0 6968.36 7143.05 172.49 o 4 -2 0 49030.01 51245.21 1974.50 o 6 -2 0 20693.27 20968.46 468.87 o 8 -2 0 62657.13 66864.93 2296.52 o 10 -2 0 435.30 482.17 18.95 o 12 -2 0 70850.40 72290.09 2524.27 o 14 -2 0 6842.67 7075.83 138.76 o 16 -2 0 63546.13 63263.07 1894.73 o 18 -2 0 729.24 891.33 74.40 o 20 -2 0 29759.73 29623.08 615.41 o 22 -2 0 4382.94 4433.39 110.21 o 24 -2 0 10072.09 9859.15 238.74 o 26 -2 0 100.69 135.86 15.85 o 28 -2 0 12087.12 11721.85 351.42 o 30 -2 0 1692.51 1677.91 185.84 o 32 -2 0 20026.95 20281.05 1179.54 o 34 -2 0 829.96 924.62 152.74 o 36 -2 0 10312.53 11607.93 1052.75 o 40 -2 0 5737.57 6075.75 685.14 o 42 -2 0 332.67 247.89 177.50 o 3 -1 0 58872.49 63615.04 2586.28 o 5 -1 0 46319.71 52332.12 1451.37 o 7 -1 0 85684.78 93305.13 3442.87 o 9 -1 0 17717.22 17730.40 331.48 o 11 -1 0 27286.89 27581.63 640.70 o 13 -1 0 44480.04 43888.61 1081.95 o 15 -1 0 31595.16 31227.71 578.46 o 17 -1 0 21562.03 20842.84 578.89 o 19 -1 0 11135.53 10818.29 244.78 o 21 -1 0 16270.59 15915.75 402.34 o 23 -1 0 10252.93 10485.31 261.10 o 25 -1 0 28940.69 28446.02 628.71 o 27 -1 0 5991.52 6280.49 316.54 o 29 -1 0 9597.80 9708.16 570.43 o 31 -1 0 2560.17 2631.34 306.01 o 33 -1 0 9016.78 9375.24 720.68 o 35 -1 0 2899.73 3168.86 385.61 o 37 -1 0 4909.59 5105.52 557.63 o 39 -1 0 2595.15 2848.77 392.96 o 41 -1 0 3542.74 3576.76 521.84 o 6 0 0 15434.79 15056.36 217.36 o 8 0 0 5905.99 5800.56 132.59 o 10 0 0 6554.96 7194.65 172.70 o 12 0 0 4242.87 4144.51 73.12 o 14 0 0 651.47 586.00 23.89 o 16 0 0 40874.67 42727.47 1293.14 o 18 0 0 10142.19 10364.56 185.24 o 20 0 0 70513.83 74553.26 4029.85 o 22 0 0 1770.95 1752.38 26.30 o 24 0 0 20407.40 20177.26 402.91 o 26 0 0 347.55 587.08 167.02 o 28 0 0 11991.67 12488.72 804.52 o 30 0 0 79.35 73.96 59.14 o 32 0 0 13393.77 13450.66 986.43 o 34 0 0 563.23 601.23 243.21 o 36 0 0 6610.68 6828.26 670.75 o 38 0 0 2033.78 2311.95 346.86 o 40 0 0 5591.51 5247.59 972.96 o 42 0 0 186.41 46.84 87.49 o 3 1 0 61003.77 64930.80 2408.28 o 5 1 0 44111.80 50276.67 1410.15 o 7 1 0 82815.30 90750.69 3391.74 o 9 1 0 17564.86 17316.20 474.38 o 11 1 0 35209.31 37245.88 1049.54 o 13 1 0 42232.23 41670.86 1491.10 o 15 1 0 26091.00 25698.10 877.90 o 17 1 0 27217.28 27143.98 769.22 o 19 1 0 8264.87 8374.86 657.79 o 21 1 0 17615.25 17601.72 515.56 o 23 1 0 8668.98 8717.39 241.86 o 25 1 0 27833.82 27102.19 893.33 o 27 1 0 6272.09 6069.96 125.37 o 29 1 0 9524.56 9667.62 693.52 o 31 1 0 4355.65 4139.40 497.92 o 33 1 0 7690.81 7710.79 678.12 o 35 1 0 3278.34 3412.88 392.33 o 37 1 0 5119.29 5286.02 557.56 o 39 1 0 2204.97 1920.35 611.87 o 41 1 0 3703.23 3751.24 518.39 o 0 2 0 57067.15 56042.04 3139.30 o 2 2 0 7101.00 7046.91 464.64 o 4 2 0 60019.52 64452.63 2434.67 o 6 2 0 20261.97 20742.74 544.74 o 8 2 0 66610.84 71713.99 2937.36 o 10 2 0 291.74 423.27 85.33 o 12 2 0 67232.20 68375.97 2481.77 o 14 2 0 7783.24 7956.58 157.83 o 16 2 0 59105.92 57797.57 2502.95 o 20 2 0 26023.82 26363.25 1031.38 o 22 2 0 5169.95 5058.81 139.10 o 24 2 0 12323.95 12218.63 342.05 o 26 2 0 118.40 159.40 16.02 o 28 2 0 13844.08 13167.42 375.13 o 30 2 0 1244.96 1215.19 194.36 o 32 2 0 19459.29 19154.12 1429.75 o 34 2 0 716.81 748.80 178.08 o 36 2 0 10890.40 10449.10 963.28 o 38 2 0 1324.53 1176.57 251.58 o 40 2 0 4945.24 5065.12 1004.16 o 42 2 0 517.29 554.54 173.93 o 1 3 0 2297.76 2399.90 169.13 o 3 3 0 34400.52 34369.03 1093.92 o 5 3 0 11851.33 12646.06 353.47 o 7 3 0 23665.83 24203.90 716.19 o 9 3 0 38570.55 37597.80 1291.83 o 11 3 0 35037.64 33842.46 1144.99 o 13 3 0 47738.23 46125.69 1784.62 o 15 3 0 15613.09 15477.43 430.53 o 17 3 0 31799.11 31537.32 1063.67 o 19 3 0 12502.93 12231.26 739.85 o 21 3 0 14817.82 14720.96 471.33 o 23 3 0 13030.73 13106.51 407.56 o 25 3 0 6747.59 6728.42 273.68 o 27 3 0 3267.63 3376.87 183.42 o 29 3 0 17780.75 16046.16 989.53 o 31 3 0 3154.08 2874.12 134.96 o 33 3 0 7297.34 6932.57 652.67 o 35 3 0 1569.28 1565.58 273.01 o 37 3 0 6125.25 5575.39 612.30 o 39 3 0 1746.35 372.49 232.47 o 0 4 0 57159.05 53066.62 3197.14 o 2 4 0 15854.41 16771.43 507.49 o 4 4 0 62224.56 58599.58 2713.79 o 6 4 0 8071.35 8787.58 258.03 o 8 4 0 35497.74 35285.99 1282.05 o 10 4 0 1190.43 1263.52 62.65 o 12 4 0 20616.88 19991.37 1041.25 o 14 4 0 10399.86 10594.81 325.23 o 16 4 0 52249.84 50164.81 2107.67 o 18 4 0 4512.78 4479.37 174.82 o 20 4 0 19928.22 20026.63 780.50 o 22 4 0 3274.20 3243.32 157.29 o 24 4 0 20585.48 19347.52 925.96 o 26 4 0 956.22 911.49 93.75 o 28 4 0 14406.85 13647.65 612.19 o 1 5 0 18431.04 18272.41 648.76 o 3 5 0 34259.66 29157.95 4776.76 o 5 5 0 11377.73 11734.11 375.47 o 7 5 0 17910.60 17920.43 661.14 o 9 5 0 42355.39 41896.43 1732.15 o 11 5 0 14716.93 14622.51 488.97 o 13 5 0 10338.58 10246.23 405.12 o 17 5 0 10662.45 10542.86 351.20 o 19 5 0 9943.36 9451.82 328.13 o 21 5 0 12686.92 12537.64 433.81 o 23 5 0 15197.96 16079.67 636.46 o 25 5 0 16029.28 14559.64 757.89 o 27 5 0 2749.65 2654.74 169.60 o 29 5 0 10418.43 9910.00 542.98 o 0 6 0 44704.93 43600.06 2638.35 o 2 6 0 5302.31 5267.27 224.55 o 4 6 0 31677.91 31380.39 1332.50 o 6 6 0 2081.50 2079.99 140.88 o 8 6 0 28562.11 30193.96 2477.29 o 10 6 0 181.24 187.36 54.56 o 12 6 0 24181.09 23736.38 938.32 o 14 6 0 1243.17 1214.52 151.42 o 16 6 0 21195.53 21369.93 1089.42 o 18 6 0 3824.39 3699.18 184.61 o 20 6 0 12001.74 11725.23 417.72 o 22 6 0 1617.29 1530.07 104.88 o 24 6 0 12671.34 12026.93 501.85 o 26 6 0 229.10 220.28 123.54 o 28 6 0 8129.32 7452.38 449.70 o 1 7 0 6082.71 5991.58 279.50 o 3 7 0 8299.13 7919.56 819.15 o 5 7 0 10786.68 11154.85 438.46 o 7 7 0 18913.27 19096.48 807.63 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