#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/14/2221428.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_2221428_Fobs loop_ _publ_author_name 'Olmstead, Marilyn M.' 'Beavers, Christine M.' 'Paw U, Latisha' _publ_section_title ; Poly[[tri-\m-cyanido-cyanido(1,4,10,13-tetraoxa-7,16-diazacyclooctadecane)barium(II)platinum(II)] hemihydrate] ; _journal_coeditor_code LH2782 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m408 _journal_page_last m409 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.254 _cell_angle_gamma 90.000 _cell_length_a 7.6781 _cell_length_b 14.8881 _cell_length_c 20.2325 _exptl_crystal_F_000 1340.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file lh2782Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lpu01 in P2(1)/n Ba(1,10-diaza-18-crown-6) Pt(CN)4 0.5 H2O' _shelx_refln_list_code 4 _shelx_F_calc_maximum 479.31 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 66159.70 66104.89 842.10 o 4 0 0 54881.11 53755.70 706.54 o 6 0 0 8350.16 8387.42 157.19 o 8 0 0 273.09 292.57 69.29 o 1 1 0 6899.95 7009.90 80.30 o 2 1 0 6082.43 6517.93 71.14 o 3 1 0 27482.08 28147.75 267.82 o 4 1 0 63762.57 63581.95 586.58 o 5 1 0 1438.72 1480.50 37.23 o 6 1 0 107.27 118.96 18.52 o 7 1 0 5421.06 5307.13 95.74 o 8 1 0 18962.30 19180.66 267.43 o 9 1 0 110.19 63.37 36.68 o 0 2 0 136485.50 138261.36 2048.07 o 1 2 0 8808.04 9186.30 102.80 o 2 2 0 9249.55 9812.77 101.25 o 3 2 0 37.08 146.14 30.18 o 4 2 0 26659.59 26230.44 258.42 o 5 2 0 8120.26 7876.58 122.37 o 6 2 0 3038.83 2996.62 58.60 o 7 2 0 7447.97 7544.65 120.19 o 8 2 0 40.15 9.94 45.16 o 9 2 0 2464.56 2590.72 96.39 o 1 3 0 71057.46 76287.33 796.49 o 2 3 0 6450.07 6696.94 75.69 o 3 3 0 135729.58 137159.23 1228.07 o 4 3 0 9792.32 9810.98 113.57 o 5 3 0 9877.13 9677.54 118.18 o 6 3 0 3280.99 3172.06 97.81 o 7 3 0 27563.74 27462.67 316.07 o 8 3 0 1782.65 1715.31 74.45 o 9 3 0 158.89 72.94 50.11 o 0 4 0 19568.26 21398.48 291.85 o 1 4 0 55738.73 56846.27 555.43 o 2 4 0 12620.38 12612.80 138.95 o 3 4 0 33.81 47.92 9.81 o 4 4 0 4169.15 4264.09 63.13 o 5 4 0 20481.45 20632.48 218.09 o 6 4 0 4307.41 4400.23 83.80 o 7 4 0 12823.86 12919.97 192.80 o 8 4 0 1396.96 1406.18 80.85 o 9 4 0 1051.79 1278.57 84.78 o 1 5 0 32267.37 33034.63 333.58 o 2 5 0 395.53 425.03 22.92 o 3 5 0 48374.63 47888.51 448.24 o 4 5 0 11252.02 11402.90 130.79 o 5 5 0 336.67 365.57 23.50 o 6 5 0 4038.60 4017.96 78.04 o 7 5 0 20280.10 20253.85 302.42 o 8 5 0 7717.15 8074.30 209.03 o 9 5 0 344.10 361.97 58.16 o 0 6 0 144780.98 141010.17 1787.35 o 1 6 0 25989.83 26690.27 278.37 o 2 6 0 50846.16 50893.87 511.40 o 3 6 0 4857.75 4812.04 66.80 o 4 6 0 33995.94 33950.74 333.72 o 5 6 0 1780.21 1871.88 44.35 o 6 6 0 12646.65 12304.72 181.65 o 7 6 0 2314.21 2317.17 81.95 o 8 6 0 2829.01 2863.54 109.25 o 9 6 0 239.85 365.41 61.00 o 1 7 0 20193.20 20375.82 207.76 o 2 7 0 196.25 191.90 17.80 o 3 7 0 223.89 266.77 16.14 o 4 7 0 26540.94 25972.81 265.46 o 5 7 0 12954.10 12416.95 215.08 o 6 7 0 223.18 244.74 29.56 o 7 7 0 1549.58 1546.80 71.56 o 8 7 0 13912.84 14178.22 249.36 o 9 7 0 2612.03 2805.17 122.01 o 0 8 0 110312.12 110595.80 1421.94 o 1 8 0 2155.58 2197.91 42.91 o 2 8 0 2875.58 2903.54 73.74 o 3 8 0 11381.83 11191.86 145.67 o 4 8 0 28814.68 28723.12 318.37 o 5 8 0 2709.08 2868.13 73.96 o 6 8 0 2383.13 2441.31 73.06 o 7 8 0 2009.42 2070.76 82.31 o 8 8 0 44.64 53.57 35.07 o 9 8 0 5733.68 6011.20 196.97 o 1 9 0 62638.88 63769.66 598.69 o 2 9 0 3391.95 3319.21 65.55 o 3 9 0 23870.80 23154.08 265.22 o 4 9 0 13497.77 13214.74 191.02 o 5 9 0 16691.36 16844.19 437.45 o 6 9 0 1190.38 1247.18 65.43 o 7 9 0 5645.63 5687.72 186.98 o 8 9 0 3968.06 4221.96 126.16 o 0 10 0 7297.00 7220.43 170.71 o 1 10 0 1359.62 1302.45 37.44 o 2 10 0 22474.53 22300.56 272.82 o 3 10 0 1705.95 1772.06 54.79 o 4 10 0 201.98 180.34 28.06 o 5 10 0 3385.63 3403.40 87.26 o 6 10 0 801.03 799.94 58.02 o 7 10 0 4448.60 4807.21 131.52 o 8 10 0 1538.64 1584.26 85.03 o 1 11 0 14840.92 14648.93 187.14 o 2 11 0 5532.27 5639.20 116.12 o 3 11 0 22256.11 21944.42 287.49 o 4 11 0 216.72 249.20 32.45 o 5 11 0 1622.55 1600.36 97.58 o 6 11 0 19560.30 19670.71 312.88 o 7 11 0 9294.35 9481.26 202.81 o 8 11 0 170.59 189.01 48.32 o 0 12 0 10398.04 10419.79 191.89 o 1 12 0 12965.28 12430.61 169.32 o 2 12 0 41961.71 41497.40 451.15 o 3 12 0 1066.77 1104.27 52.10 o 4 12 0 12833.56 13104.49 203.67 o 5 12 0 973.32 1085.85 57.27 o 6 12 0 6699.49 6824.49 159.80 o 7 12 0 1042.32 1061.20 73.80 o 1 13 0 3837.47 3874.32 82.85 o 2 13 0 2003.21 2030.85 68.25 o 3 13 0 2981.14 3020.55 84.53 o 4 13 0 1362.74 1449.02 64.00 o 5 13 0 7118.76 7240.89 146.03 o 6 13 0 9566.65 9722.81 202.57 o 7 13 0 891.90 903.77 72.06 o 0 14 0 14455.53 14813.12 313.11 o 1 14 0 4669.09 4586.01 103.72 o 2 14 0 13909.39 14079.33 216.02 o 3 14 0 13893.67 13771.12 215.97 o 4 14 0 5544.94 5624.24 143.73 o 5 14 0 308.06 330.36 41.63 o 6 14 0 4715.71 4901.09 141.05 o 1 15 0 27985.22 26938.75 393.06 o 2 15 0 656.16 709.93 55.96 o 3 15 0 1791.51 1914.30 99.06 o 4 15 0 717.33 770.14 55.36 o 5 15 0 20828.49 20928.62 308.98 o 6 15 0 55.76 95.01 43.30 o 0 16 0 125.76 146.96 44.68 o 1 16 0 1507.18 1587.79 76.01 o 2 16 0 4204.20 4146.36 121.00 o 3 16 0 7805.44 7991.53 158.97 o 4 16 0 93.20 97.98 36.32 o 5 16 0 1652.44 1667.71 88.03 o 1 17 0 14698.97 14475.34 258.92 o 2 17 0 2005.06 1883.58 99.76 o 3 17 0 5194.23 5277.59 171.35 o 4 17 0 17.06 30.14 36.17 o 0 18 0 1128.75 1177.99 207.26 o 1 18 0 146.29 154.05 40.62 o 2 18 0 26812.07 26553.84 412.06 o 3 18 0 1443.91 1632.83 88.10 o 1 19 0 6.32 -37.02 37.02 o -9 0 1 8614.99 8943.94 294.92 o -7 0 1 30876.84 31179.22 458.92 o -5 0 1 1045.19 905.31 53.75 o -3 0 1 132023.73 133319.06 1685.31 o -1 0 1 330.11 390.58 13.51 o 1 0 1 74290.70 79096.73 2172.04 o 3 0 1 12091.93 12508.05 192.51 o 5 0 1 1355.92 1408.64 55.17 o 7 0 1 5858.30 5882.91 160.05 o 9 0 1 8782.82 9229.07 282.35 o -9 1 1 1611.53 1708.69 79.67 o -8 1 1 1724.27 1616.61 63.95 o -7 1 1 3963.68 3920.88 111.57 o -6 1 1 8732.41 8682.70 114.41 o -5 1 1 11339.08 11318.51 132.16 o -4 1 1 3167.62 3008.69 49.08 o -3 1 1 11713.22 11622.32 122.34 o -2 1 1 946.80 887.35 21.96 o -1 1 1 2273.33 2305.49 30.61 o 0 1 1 21373.23 23171.18 347.59 o 1 1 1 146999.34 149647.08 1390.23 o 2 1 1 4249.14 4994.28 68.66 o 3 1 1 1179.40 1213.06 35.32 o 4 1 1 1364.84 1357.68 31.58 o 5 1 1 74992.31 74880.94 693.34 o 6 1 1 1312.66 1371.53 51.07 o 7 1 1 11619.44 11552.08 176.87 o 8 1 1 293.94 282.07 38.45 o 9 1 1 8381.09 8801.81 183.31 o -9 2 1 3201.73 3255.32 106.65 o -8 2 1 803.27 815.93 55.72 o -7 2 1 11844.20 11816.87 150.42 o -6 2 1 4192.77 4201.91 71.19 o -5 2 1 113.45 162.09 17.13 o -4 2 1 232.41 295.78 16.86 o -3 2 1 54934.81 55917.00 512.93 o -2 2 1 62346.72 63813.08 576.65 o -1 2 1 478.89 543.46 20.58 o 0 2 1 3271.77 3358.53 46.90 o 1 2 1 19746.57 20404.04 273.11 o 2 2 1 107828.12 110922.63 991.06 o 3 2 1 2035.84 2049.49 35.32 o 4 2 1 58743.58 58047.79 538.58 o 5 2 1 1307.80 1230.40 36.88 o 6 2 1 7808.52 7679.64 105.01 o 7 2 1 3539.01 3332.97 74.01 o 8 2 1 17567.00 17561.21 251.99 o 9 2 1 4201.62 4296.80 122.78 o -9 3 1 1823.51 1733.72 98.85 o -8 3 1 3732.72 3776.46 106.05 o -7 3 1 1187.36 1185.94 46.71 o -6 3 1 40624.62 40567.45 400.89 o -5 3 1 3341.93 3396.88 58.64 o -4 3 1 18081.06 17651.26 183.58 o -3 3 1 454.40 493.77 18.56 o -2 3 1 15427.27 15836.33 156.23 o -1 3 1 10593.39 10646.45 123.48 o 0 3 1 55953.92 56418.68 509.97 o 1 3 1 1197.15 1244.93 26.47 o 2 3 1 47.90 119.37 19.79 o 3 3 1 5111.67 5217.44 66.95 o 4 3 1 29303.32 29424.96 287.89 o 5 3 1 6241.57 6273.71 86.55 o 6 3 1 3775.29 3866.64 68.08 o 7 3 1 164.70 162.87 26.42 o 8 3 1 180.17 158.51 37.38 o 9 3 1 182.11 154.69 48.09 o -9 4 1 1314.50 1385.22 87.17 o -8 4 1 676.14 702.17 52.69 o -7 4 1 1644.35 1807.77 77.61 o -6 4 1 8070.48 8152.01 110.93 o -5 4 1 5991.54 5866.86 83.57 o -4 4 1 3307.26 3173.42 90.35 o -3 4 1 2588.57 2634.66 42.69 o -2 4 1 87483.37 88454.48 854.96 o -1 4 1 16175.27 16925.08 176.32 o 0 4 1 22044.16 22956.01 363.29 o 1 4 1 7087.52 7036.65 86.82 o 2 4 1 80201.91 81186.64 735.08 o 3 4 1 2142.07 2175.30 38.78 o 4 4 1 56991.96 56407.14 527.28 o 5 4 1 21.58 39.17 14.69 o 6 4 1 8359.57 8299.68 112.25 o 7 4 1 1870.97 1932.07 76.14 o 8 4 1 29131.28 29858.59 478.92 o 9 4 1 131.50 36.18 43.55 o -9 5 1 17.32 35.08 41.12 o -8 5 1 76.05 132.27 35.37 o -7 5 1 40.45 42.20 27.89 o -6 5 1 28093.55 28213.56 316.29 o -5 5 1 1507.17 1557.30 39.69 o -4 5 1 2926.13 2851.89 54.94 o -3 5 1 937.23 855.53 24.17 o -2 5 1 1097.28 1023.76 24.01 o -1 5 1 4231.95 4302.72 59.26 o 0 5 1 56651.63 58581.35 536.30 o 1 5 1 50262.80 52303.52 518.26 o 2 5 1 457.70 390.15 27.83 o 3 5 1 37305.93 37168.49 354.75 o 4 5 1 38994.94 39534.72 381.05 o 5 5 1 37696.77 37553.16 369.75 o 6 5 1 5430.67 5482.87 86.30 o 7 5 1 15663.21 15764.05 250.77 o 8 5 1 9.40 38.74 38.26 o 9 5 1 3844.51 4114.50 142.61 o -9 6 1 8034.42 8304.13 375.02 o -8 6 1 346.88 301.05 44.11 o -7 6 1 16055.70 15975.62 256.31 o -6 6 1 5519.42 5358.93 104.88 o -5 6 1 6324.25 6121.11 96.92 o -4 6 1 11929.25 12019.34 137.84 o -3 6 1 47298.37 46523.64 439.26 o -2 6 1 16874.26 16414.65 169.74 o -1 6 1 24071.30 24444.83 239.82 o 0 6 1 8122.14 8291.08 96.08 o 1 6 1 42109.78 43987.80 468.59 o 2 6 1 3601.91 3675.99 82.01 o 3 6 1 10200.68 10218.44 115.11 o 4 6 1 4938.02 5047.76 80.09 o 5 6 1 283.54 346.22 22.86 o 6 6 1 965.28 1033.10 55.83 o 7 6 1 165.06 161.01 33.70 o 8 6 1 6128.44 5882.75 163.86 o 9 6 1 4014.79 3970.51 141.21 o -9 7 1 429.63 380.35 62.14 o -8 7 1 8519.48 8666.40 180.66 o -7 7 1 2714.51 2817.19 91.37 o -6 7 1 613.67 585.08 45.08 o -5 7 1 10210.27 10183.48 156.04 o -4 7 1 12715.04 12775.51 146.69 o -3 7 1 14115.85 14371.86 214.82 o -2 7 1 12493.76 12463.31 154.15 o -1 7 1 5971.35 5724.28 75.37 o 0 7 1 3997.54 4092.15 74.26 o 1 7 1 100675.15 102142.81 927.57 o 2 7 1 4400.03 4063.05 77.15 o 3 7 1 15013.71 15254.70 182.23 o 4 7 1 14351.09 14967.01 171.53 o 5 7 1 58886.05 58075.81 598.60 o 6 7 1 373.71 471.77 54.15 o 7 7 1 8206.42 8613.92 171.62 o 8 7 1 108.91 66.90 42.61 o 9 7 1 5776.57 6160.30 180.79 o -9 8 1 3846.03 4211.23 150.55 o -8 8 1 159.45 166.66 51.79 o -7 8 1 11608.24 11530.01 248.64 o -6 8 1 609.58 627.62 56.72 o -5 8 1 166.61 182.63 27.03 o -4 8 1 13350.93 12837.29 182.76 o -3 8 1 56571.01 56204.50 530.87 o -2 8 1 793.98 737.07 25.01 o -1 8 1 72.01 105.00 16.26 o 0 8 1 46323.07 46931.75 445.89 o 1 8 1 24720.12 24500.39 247.92 o 2 8 1 22606.73 22151.04 249.40 o 3 8 1 2470.81 2399.51 58.01 o 4 8 1 12202.54 12259.82 160.61 o 5 8 1 1351.81 1363.40 52.36 o 6 8 1 15377.19 15459.80 249.50 o 7 8 1 3513.95 3573.86 113.58 o 8 8 1 1718.82 2033.87 102.06 o 9 8 1 3942.83 4422.30 154.96 o -8 9 1 10997.72 11398.63 222.67 o -7 9 1 2932.47 3008.09 99.78 o -6 9 1 16110.46 15694.30 230.19 o -5 9 1 3099.49 3187.91 80.64 o -4 9 1 21658.83 21540.32 280.87 o -3 9 1 1060.87 1105.07 38.39 o -2 9 1 26969.55 26518.62 294.27 o -1 9 1 1093.40 1118.16 33.30 o 0 9 1 14702.31 14694.59 164.39 o 1 9 1 18769.57 18578.08 199.01 o 2 9 1 16751.02 16441.16 198.94 o 3 9 1 7847.55 8103.29 144.68 o 4 9 1 427.68 474.61 38.98 o 5 9 1 13464.91 13538.39 200.38 o 6 9 1 113.38 143.88 33.44 o 7 9 1 81.19 66.58 47.62 o 8 9 1 1213.14 1357.22 78.39 o -8 10 1 5.24 40.82 37.44 o -7 10 1 53.54 27.33 32.26 o -6 10 1 845.89 894.54 52.47 o -5 10 1 9423.82 9336.22 158.30 o -4 10 1 904.45 983.58 55.89 o -3 10 1 6341.44 6118.54 112.92 o -2 10 1 19916.33 19506.60 231.42 o -1 10 1 25092.94 24818.21 258.96 o 0 10 1 25500.45 25464.91 264.52 o 1 10 1 1220.17 1296.75 37.12 o 2 10 1 39232.66 38822.62 416.85 o 3 10 1 163.71 195.65 23.73 o 4 10 1 27478.12 26944.77 339.36 o 5 10 1 1371.34 1426.01 58.18 o 6 10 1 16874.04 16992.06 351.60 o 7 10 1 6841.95 6671.11 158.12 o 8 10 1 12398.72 12793.15 338.20 o -8 11 1 1773.54 1876.94 106.17 o -7 11 1 1997.33 2229.36 92.29 o -6 11 1 13555.38 13569.81 285.35 o -5 11 1 58.32 91.40 28.19 o -4 11 1 8347.08 8184.36 152.63 o -3 11 1 3454.68 3461.10 84.41 o -2 11 1 8669.72 8571.97 140.25 o -1 11 1 15404.29 15183.81 199.53 o 0 11 1 16104.91 16129.15 221.50 o 1 11 1 1171.26 1162.70 42.96 o 2 11 1 74.63 125.73 21.11 o 3 11 1 47887.23 46841.20 543.49 o 4 11 1 7231.42 7040.94 183.87 o 5 11 1 2094.73 1892.39 68.41 o 6 11 1 175.12 148.28 46.06 o 7 11 1 9258.64 8950.06 192.01 o 8 11 1 287.09 345.48 53.62 o -7 12 1 6137.60 6634.64 176.87 o -6 12 1 3316.23 3293.70 108.02 o -5 12 1 26416.46 25750.36 387.40 o -4 12 1 1877.92 1948.91 74.71 o -3 12 1 4725.16 4669.77 102.71 o -2 12 1 13887.22 13812.63 184.52 o -1 12 1 30277.52 29567.52 334.95 o 0 12 1 1258.32 1228.34 53.82 o 1 12 1 5243.52 5480.36 98.34 o 2 12 1 4417.61 4635.98 90.47 o 3 12 1 3003.71 3070.69 82.83 o 4 12 1 5489.58 5366.97 115.70 o 5 12 1 500.14 547.95 44.84 o 6 12 1 123.71 82.46 40.01 o 7 12 1 2760.94 2717.62 152.64 o -7 13 1 337.97 282.72 78.79 o -6 13 1 940.08 1125.79 112.00 o -5 13 1 512.23 585.43 48.92 o -4 13 1 3097.77 3115.67 89.05 o -3 13 1 5923.90 6099.10 124.55 o -2 13 1 4390.74 4389.30 100.23 o -1 13 1 15651.06 15795.72 232.20 o 0 13 1 4490.61 4218.94 164.11 o 1 13 1 13688.11 13780.84 242.93 o 2 13 1 8695.33 8743.57 137.89 o 3 13 1 41658.99 39981.53 484.57 o 4 13 1 9001.20 8976.79 162.38 o 5 13 1 13854.21 13487.44 325.85 o 6 13 1 1631.26 1678.45 107.85 o 7 13 1 13104.67 13385.09 258.89 o -6 14 1 1435.20 1592.43 86.04 o -5 14 1 6556.52 6660.93 142.52 o -4 14 1 12748.47 12339.92 204.22 o -3 14 1 7149.72 7038.80 139.90 o -2 14 1 1355.74 1353.33 59.86 o -1 14 1 7914.36 7617.07 140.45 o 0 14 1 22759.63 22483.07 302.14 o 1 14 1 8142.22 7737.42 142.07 o 2 14 1 5340.21 5417.54 116.89 o 3 14 1 3844.76 3730.64 98.00 o 4 14 1 2155.24 2042.91 75.67 o 5 14 1 213.57 156.57 39.60 o 6 14 1 12194.84 12765.55 277.98 o -6 15 1 2991.99 3271.63 133.72 o -5 15 1 787.30 838.74 63.34 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