#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228060.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228060_Fobs loop_ _publ_author_name 'Weber, Andrew P.' 'Stojanovic, Milorad' 'Pischek, Matthew R.' 'Sykora, Richard E.' _publ_section_title ; Sesquicaesium hemisodium tetracyanidoplatinate(II) sesquihydrate ; _journal_coeditor_code WM2385 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i66 _journal_volume 66 _journal_year 2010 _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 117.858 _cell_angle_gamma 90.000 _cell_length_a 17.4090 _cell_length_b 7.2190 _cell_length_c 18.3921 _exptl_crystal_F_000 1864.00 _reflns_d_resolution_high 0.8201 _[local]_cod_data_source_file wm2385Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' multi in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1204.44 _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 4 0 0 132022.78 136807.78 679.13 o 6 0 0 221090.09 224711.63 1103.79 o 8 0 0 480341.72 488582.72 1618.61 o 10 0 0 1700.64 1899.35 144.39 o 12 0 0 13452.54 14152.36 379.50 o 14 0 0 37302.27 37514.02 482.63 o 16 0 0 21199.36 20435.94 431.27 o 18 0 0 12253.18 12099.53 461.18 o 1 1 0 2122.56 3590.98 83.99 o 3 1 0 29121.91 30251.97 180.44 o 5 1 0 37422.15 39200.59 169.57 o 7 1 0 78306.15 77274.73 186.17 o 9 1 0 32136.04 31799.55 189.80 o 11 1 0 74126.41 72904.73 303.85 o 13 1 0 36578.99 36915.01 449.91 o 15 1 0 62007.05 62337.04 454.62 o 17 1 0 27308.63 27688.33 346.99 o 0 2 0 50608.63 56122.51 359.85 o 2 2 0 555659.13 559711.50 4282.76 o 4 2 0 402187.47 409889.28 4462.42 o 6 2 0 104865.45 103552.20 665.65 o 8 2 0 3997.06 4275.14 118.43 o 10 2 0 178006.69 178238.22 653.94 o 12 2 0 24075.76 23913.31 358.82 o 14 2 0 391.71 673.38 150.44 o 16 2 0 343.89 402.96 336.93 o 18 2 0 14056.71 14421.34 1032.26 o 1 3 0 64951.94 64780.12 193.26 o 3 3 0 745.48 825.96 39.75 o 5 3 0 38656.53 38337.07 185.48 o 7 3 0 4317.58 4182.26 146.81 o 9 3 0 126685.79 124304.60 580.30 o 11 3 0 15787.77 15773.59 217.53 o 13 3 0 30766.23 30681.30 352.29 o 15 3 0 29865.77 30994.73 480.42 o 17 3 0 45877.57 46356.32 599.34 o 0 4 0 596259.94 606757.37 4058.45 o 2 4 0 134940.08 133158.14 653.74 o 4 4 0 23102.31 22414.70 132.52 o 6 4 0 148827.97 146231.95 1042.92 o 8 4 0 132636.37 130937.86 627.78 o 10 4 0 3846.93 3853.96 155.32 o 12 4 0 1762.82 1880.39 284.47 o 14 4 0 27233.04 27274.05 463.13 o 16 4 0 4707.36 5437.67 352.29 o 1 5 0 18775.64 18453.95 194.22 o 3 5 0 8838.96 9172.38 199.08 o 5 5 0 14726.08 14235.10 132.97 o 7 5 0 42972.94 42520.71 543.67 o 9 5 0 503.54 737.44 249.19 o 11 5 0 33972.55 33943.24 536.24 o 13 5 0 20232.55 21337.68 484.36 o 15 5 0 21297.94 21893.99 744.71 o 0 6 0 35292.63 34738.34 992.96 o 2 6 0 43093.50 43672.07 951.67 o 4 6 0 112663.11 113691.38 1242.53 o 6 6 0 6654.71 6999.96 320.70 o 8 6 0 7250.17 7390.55 269.03 o 10 6 0 15915.23 16212.16 397.92 o 12 6 0 13911.79 14333.16 357.65 o 1 7 0 7677.14 7777.86 549.03 o 3 7 0 3592.72 3611.70 264.24 o 5 7 0 185.16 169.70 249.86 o 7 7 0 2024.52 2356.36 281.60 o 9 7 0 23339.28 24274.21 455.32 o 11 7 0 4292.22 4609.29 323.10 o 0 8 0 27618.35 29005.70 916.16 o 2 8 0 25100.88 27030.68 933.99 o 4 8 0 1889.33 1737.18 278.96 o 6 8 0 21531.28 21807.78 1105.62 o -19 1 1 3233.00 3320.24 361.36 o -17 1 1 13523.46 13615.41 272.83 o -15 1 1 17798.96 18075.11 274.20 o -13 1 1 4999.41 4997.30 182.02 o -11 1 1 24683.40 24498.85 189.03 o -9 1 1 11119.23 11463.85 122.90 o -7 1 1 91678.82 93586.09 299.09 o -5 1 1 104562.57 107262.20 550.36 o -3 1 1 23084.19 24546.17 120.91 o -1 1 1 2105.78 3573.02 196.11 o 1 1 1 89039.36 92602.11 1150.51 o 3 1 1 192842.95 203183.09 733.99 o 5 1 1 3019.88 3678.43 90.84 o 7 1 1 17721.31 18328.68 159.46 o 9 1 1 6394.81 6514.18 95.60 o 11 1 1 52580.38 51195.39 517.06 o 13 1 1 14042.07 14383.64 243.49 o 15 1 1 4981.50 5011.24 212.49 o 17 1 1 476.48 527.27 222.20 o -18 2 1 405.66 500.70 323.60 o -16 2 1 1593.34 1808.95 229.14 o -14 2 1 6223.48 6180.04 179.95 o -12 2 1 39.02 105.21 137.17 o -10 2 1 7577.22 7619.22 101.55 o -8 2 1 2801.97 2855.19 93.33 o -6 2 1 56939.78 56358.77 328.76 o -4 2 1 1059.85 1231.36 70.13 o -2 2 1 29219.74 29337.85 206.94 o 0 2 1 2261.29 2731.81 73.01 o 2 2 1 75323.75 76234.20 674.83 o 4 2 1 292.80 396.40 41.48 o 6 2 1 14810.15 14773.56 187.83 o 8 2 1 449.24 522.84 63.16 o 10 2 1 16061.21 16271.51 147.11 o 12 2 1 2798.80 3004.52 152.89 o 14 2 1 1852.48 2113.34 196.08 o 16 2 1 6.50 18.71 301.96 o -17 3 1 44.60 201.45 310.60 o -15 3 1 27582.79 27269.37 462.56 o -13 3 1 1919.39 2088.15 205.48 o -11 3 1 4212.92 4219.59 187.64 o -9 3 1 1735.49 1811.57 80.40 o -7 3 1 65477.62 64765.51 278.01 o -5 3 1 14790.09 15514.25 149.93 o -3 3 1 20589.60 20397.25 130.60 o -1 3 1 16865.13 17256.18 132.31 o 1 3 1 12797.22 13348.41 92.03 o 3 3 1 91658.36 92303.29 235.45 o 5 3 1 12620.04 12149.23 195.27 o 7 3 1 4608.20 4494.07 83.11 o 9 3 1 7129.67 7190.63 111.44 o 11 3 1 50878.53 50126.03 287.59 o 13 3 1 54.87 297.73 282.77 o 15 3 1 143.90 155.46 303.35 o 17 3 1 7848.55 8256.24 443.91 o -16 4 1 7781.52 7843.23 370.39 o -14 4 1 1255.24 1489.59 292.63 o -12 4 1 4260.11 4321.89 335.12 o -10 4 1 4348.32 4466.34 169.34 o -8 4 1 44215.93 44075.34 325.83 o -6 4 1 2132.90 2241.09 100.12 o -4 4 1 40422.02 39695.71 275.47 o -2 4 1 24176.20 23837.34 197.61 o 0 4 1 99347.55 98958.40 235.89 o 2 4 1 3286.31 3405.60 74.78 o 4 4 1 87288.26 84501.66 588.09 o 6 4 1 10455.20 9590.48 189.23 o 8 4 1 15423.50 15155.28 227.14 o 10 4 1 1002.01 1119.22 212.26 o 12 4 1 15795.27 16491.86 392.44 o 14 4 1 96.39 42.12 300.41 o 16 4 1 38.02 252.79 303.30 o -15 5 1 1509.41 1436.85 304.41 o -13 5 1 2119.70 1919.34 314.10 o -11 5 1 45390.83 45850.92 521.23 o -9 5 1 2147.16 2011.73 251.79 o -7 5 1 42.01 200.46 253.46 o -5 5 1 8792.06 8712.65 120.22 o -3 5 1 40135.18 39788.00 229.85 o -1 5 1 12660.25 12543.72 191.05 o 1 5 1 1883.74 1942.64 99.56 o 3 5 1 3659.13 3566.59 74.60 o 5 5 1 44.90 238.63 100.39 o 7 5 1 44682.06 43938.79 643.94 o 9 5 1 2676.90 2905.27 290.73 o 11 5 1 122.84 98.03 243.54 o 13 5 1 6522.44 6423.68 350.04 o -14 6 1 6082.02 6069.40 362.26 o -12 6 1 4657.04 4720.37 396.51 o -10 6 1 4545.20 4790.14 312.49 o -8 6 1 1081.78 1498.19 266.78 o -6 6 1 55059.60 55359.57 453.22 o -4 6 1 10175.62 10459.21 268.95 o -2 6 1 16857.38 16790.01 221.63 o 0 6 1 25658.85 25404.20 278.29 o 2 6 1 74668.47 74509.58 1372.81 o 4 6 1 6922.59 7140.65 306.38 o 6 6 1 10687.75 10821.34 324.14 o 8 6 1 12671.59 12839.22 348.23 o 10 6 1 17137.26 17550.53 408.32 o 12 6 1 464.99 494.37 251.38 o -11 7 1 111.73 72.53 275.67 o -9 7 1 11388.05 12164.61 538.41 o -7 7 1 5881.96 6128.95 304.25 o -5 7 1 2599.37 2725.17 266.46 o -3 7 1 5673.32 5860.86 345.14 o -1 7 1 9765.56 9777.73 207.13 o 1 7 1 1360.50 1735.34 252.50 o 3 7 1 4492.55 4240.23 270.49 o 5 7 1 15964.50 16443.84 432.53 o 7 7 1 98.88 95.22 254.13 o 9 7 1 15844.80 16495.74 648.47 o -8 8 1 11626.50 11648.53 380.88 o -6 8 1 3116.17 3347.12 298.20 o -4 8 1 9051.07 8788.42 419.85 o -2 8 1 37549.46 40105.54 1009.75 o 0 8 1 21552.58 20753.13 777.78 o 2 8 1 5525.14 6393.69 702.30 o 4 8 1 20484.95 20685.33 425.72 o 6 8 1 21728.60 21940.36 803.89 o -18 0 2 8604.92 8591.57 359.46 o -16 0 2 3518.94 3884.22 302.28 o -14 0 2 12598.37 13021.01 337.97 o -12 0 2 203361.52 200962.48 909.54 o -10 0 2 85958.63 87426.15 551.15 o -8 0 2 28478.01 28825.04 454.59 o -6 0 2 3554.23 4131.97 224.08 o -4 0 2 861465.19 841638.06 4941.38 o 2 0 2 196868.08 203649.00 1519.84 o 4 0 2 1254067.50 1308034.25 12409.16 o 6 0 2 5880.16 5829.10 110.98 o 8 0 2 75065.62 77377.11 472.53 o 10 0 2 82733.20 82808.88 463.06 o 12 0 2 58149.47 57296.17 716.54 o 14 0 2 14393.40 14639.80 371.25 o 16 0 2 2400.99 2831.06 295.52 o -19 1 2 29710.09 29510.90 459.45 o -17 1 2 50275.45 50078.48 422.77 o -15 1 2 61420.58 62673.85 474.00 o -13 1 2 34163.80 34641.01 292.53 o -11 1 2 105732.64 105325.39 554.65 o -9 1 2 45904.95 45902.51 213.08 o -7 1 2 65335.07 65200.52 211.82 o -5 1 2 460.73 987.13 50.39 o -3 1 2 32405.97 32977.64 118.82 o -1 1 2 1080.07 2167.93 108.35 o 1 1 2 2357.21 3964.21 93.93 o 3 1 2 74463.63 75148.63 440.43 o 5 1 2 31543.93 32858.18 129.18 o 7 1 2 108608.39 108630.74 668.48 o 9 1 2 80413.20 80090.90 259.22 o 11 1 2 55281.55 55319.00 329.44 o 13 1 2 36808.75 36988.21 333.72 o 15 1 2 52636.28 52755.06 420.41 o 17 1 2 21108.34 20604.22 494.05 o -18 2 2 1099.00 1669.82 306.29 o -16 2 2 11489.18 11213.04 270.81 o -14 2 2 89515.20 89164.67 427.47 o -12 2 2 333.75 546.11 96.26 o -10 2 2 48271.50 47076.64 322.00 o -8 2 2 228851.30 231972.22 1856.00 o -6 2 2 337621.69 337201.69 2826.04 o -4 2 2 31130.76 35002.83 305.71 o -2 2 2 559689.13 570200.94 7078.10 o 0 2 2 676664.94 694483.13 5675.22 o 2 2 2 259810.09 260809.14 1930.28 o 4 2 2 30868.93 31627.74 173.73 o 6 2 2 490339.94 502196.53 1824.71 o 8 2 2 174784.66 174635.88 700.10 o 10 2 2 10139.68 10075.89 137.70 o 12 2 2 519.27 855.77 140.40 o 14 2 2 57010.46 56104.38 531.79 o 16 2 2 254.00 556.06 332.56 o -17 3 2 37696.40 38388.13 573.72 o -15 3 2 17941.47 18113.13 470.74 o -13 3 2 94301.47 93301.95 608.65 o -11 3 2 22815.38 22706.82 178.05 o -9 3 2 45350.17 44631.94 344.06 o -7 3 2 10036.72 10033.26 199.22 o -5 3 2 90274.66 86940.59 572.73 o -3 3 2 18186.80 18623.97 139.00 o -1 3 2 5595.05 6128.40 109.32 o 1 3 2 11389.68 11484.40 140.47 o 3 3 2 125.28 288.95 89.13 o 5 3 2 152330.38 150740.52 428.20 o 7 3 2 22256.82 21915.40 192.55 o 9 3 2 59567.40 58346.28 570.90 o 11 3 2 20221.25 20232.57 208.16 o 13 3 2 73541.55 73000.55 979.14 o 15 3 2 15447.41 16512.24 582.06 o -16 4 2 122.27 376.42 283.75 o -14 4 2 316.74 260.34 276.20 o -12 4 2 53867.46 53110.81 428.77 o -10 4 2 68593.96 68492.17 568.91 o -8 4 2 3226.55 3099.70 139.31 o -6 4 2 28592.50 27793.36 371.07 o -4 4 2 215344.97 211786.59 1061.56 o -2 4 2 109175.41 106415.73 463.54 o 0 4 2 20283.70 20055.09 144.05 o 2 4 2 155764.23 153888.20 1077.92 o 4 4 2 279458.69 279212.38 926.40 o 6 4 2 24478.83 23290.98 454.15 o 8 4 2 14670.80 14291.12 297.78 o 10 4 2 61307.93 59641.39 487.23 o 12 4 2 14344.57 14421.66 390.63 o 14 4 2 1553.06 1793.01 340.96 o -15 5 2 31167.74 30698.84 523.63 o -13 5 2 2066.79 2177.75 365.71 o -11 5 2 44759.47 44870.39 614.35 o -9 5 2 23530.15 23098.70 261.89 o -7 5 2 20991.52 20446.96 350.43 o -5 5 2 6091.72 6136.66 111.74 o -3 5 2 34640.56 34610.34 306.54 o -1 5 2 163.38 350.70 108.99 o 1 5 2 2690.59 2576.27 96.60 o 3 5 2 41332.81 38936.14 461.43 o 5 5 2 486.16 627.62 76.18 o 7 5 2 44202.71 43672.48 479.73 o 9 5 2 32081.74 31563.18 373.55 o 11 5 2 23701.47 23722.46 489.21 o 13 5 2 4419.54 4592.99 293.61 o -14 6 2 8909.08 8675.32 453.84 o -12 6 2 4755.60 4603.46 374.01 o -10 6 2 2715.67 2989.02 281.26 o -8 6 2 75762.16 75967.66 807.97 o -6 6 2 25475.92 24808.68 382.55 o -4 6 2 12744.94 13143.37 269.74 o -2 6 2 40170.82 40310.40 318.88 o 0 6 2 158634.86 160019.86 1404.68 o 2 6 2 21271.10 20750.89 287.33 o 4 6 2 30041.67 29816.92 603.65 o 6 6 2 52142.55 51773.64 1452.62 o 8 6 2 55504.15 56331.21 831.20 o 10 6 2 452.16 598.20 253.50 o 12 6 2 3776.68 3978.46 310.13 o -11 7 2 5401.94 5702.64 340.03 o -9 7 2 1510.86 1907.36 250.85 o -7 7 2 5913.62 6392.86 295.12 o -5 7 2 15223.37 15263.80 345.91 o -3 7 2 2162.09 2494.42 237.11 o -1 7 2 695.83 827.84 167.02 o 1 7 2 465.28 636.08 248.32 o 3 7 2 215.39 139.71 242.72 o 5 7 2 23923.93 23887.97 594.10 o 7 7 2 6603.76 7216.35 329.56 o 9 7 2 2579.35 2712.10 298.23 o -8 8 2 232.85 320.37 275.97 o -6 8 2 8915.21 9433.11 420.80 o -4 8 2 12039.54 12552.68 428.84 o -2 8 2 18604.29 18490.86 740.73 o 0 8 2 1634.51 1303.26 510.37 o 2 8 2 25601.20 26729.87 988.98 o 4 8 2 14192.41 15283.35 409.41 o 6 8 2 8791.30 8391.28 366.74 o -19 1 3 9888.95 9908.96 338.05 o -17 1 3 910.39 1000.40 189.44 o -15 1 3 8153.04 8474.56 204.50 o -13 1 3 5067.22 5276.41 144.84 o -11 1 3 74330.66 75405.87 285.05 o -9 1 3 39661.73 39985.28 219.91 o -7 1 3 8600.29 8746.13 89.46 o -5 1 3 10393.55 10374.89 134.72 o -3 1 3 124218.28 128421.11 476.08 o -1 1 3 149469.30 152902.64 691.50 o 1 1 3 6788.46 7651.75 126.03 o 3 1 3 41997.32 42861.64 133.85 o 5 1 3 25927.13 25443.22 201.54 o 7 1 3 62203.90 61045.33 277.68 o 9 1 3 33562.57 33497.49 277.12 o 11 1 3 12756.48 12711.54 194.48 o 13 1 3 57.94 101.78 170.82 o 15 1 3 5047.41 5112.77 221.08 o 17 1 3 11459.66 11413.41 434.04 o -18 2 3 1955.37 2471.18 294.05 o -16 2 3 12.15 -99.85 210.90 o -14 2 3 2187.06 2292.23 150.17 o -12 2 3 1311.42 1369.24 92.03 o -10 2 3 29202.24 28749.06 267.85 o -8 2 3 81.22 204.38 67.02 o -6 2 3 13745.48 13445.84 109.33 o -4 2 3 2090.36 2258.43 56.53 o -2 2 3 104437.71 105245.23 495.03 o 0 2 3 4162.96 4317.78 77.54 o 2 2 3 19312.92 19555.87 167.41 o 4 2 3 1830.65 1830.28 56.70 o 6 2 3 33801.00 33920.69 208.65 o 8 2 3 899.89 1045.83 81.18 o 10 2 3 3856.22 4058.94 111.17 o 12 2 3 232.23 275.07 116.42 o 14 2 3 1997.70 2176.47 229.39 o 16 2 3 1244.01 1410.40 325.61 o -17 3 3 6882.48 7331.21 359.64 o -15 3 3 934.87 983.43 201.92 o -13 3 3 5156.39 5281.43 239.63 o -11 3 3 71776.47 70945.98 497.30 o -9 3 3 469.09 675.52 152.56 o -7 3 3 3549.38 3589.11 161.04 o -5 3 3 26140.27 25757.49 173.46 o -3 3 3 51514.29 52221.78 315.02 o -1 3 3 50434.75 51505.93 200.01 o 1 3 3 542.20 758.79 137.42 o 3 3 3 23637.16 23718.30 230.88 o 5 3 3 176.62 407.84 94.70 o 7 3 3 64149.32 62956.07 256.50 o 9 3 3 81.65 208.35 86.88 o 11 3 3 1753.81 1831.77 246.32 o 13 3 3 12207.58 12045.54 381.68 o 15 3 3 12142.15 11918.15 457.95 o -16 4 3 1104.66 1289.87 314.37 o -14 4 3 594.95 729.81 336.95 o -12 4 3 28428.75 28144.01 633.71 o -10 4 3 2226.27 2154.32 162.19 o -8 4 3 32017.47 32128.92 315.93 o -6 4 3 10894.08 10835.13 135.02 o -4 4 3 50526.03 50262.87 435.58 o -2 4 3 522.78 707.79 69.43 o 0 4 3 68461.30 67353.80 274.12 o 2 4 3 13850.79 13065.52 237.28 o 4 4 3 34560.22 34285.59 242.09 o 6 4 3 245.03 407.94 97.81 o 8 4 3 44408.53 43146.77 599.60 o 10 4 3 760.86 884.81 222.79 o 12 4 3 1366.94 1479.78 252.99 o 14 4 3 228.36 685.10 289.32 o -15 5 3 21966.66 21874.22 473.48 o -13 5 3 3053.85 3588.94 382.77 o -11 5 3 142.43 366.79 350.77 o -9 5 3 6419.69 6518.28 202.75 o -7 5 3 34173.35 34208.52 381.28 o -5 5 3 12488.10 11974.49 185.57 o -3 5 3 1322.22 1334.86 123.40 o -1 5 3 3520.74 3643.49 135.28 o 1 5 3 1661.29 1907.09 159.96 o 3 5 3 52781.95 51894.31 722.21 o 5 5 3 3473.97 3413.62 176.58 o 7 5 3 799.94 1118.96 261.06 o 9 5 3 13638.32 13505.81 328.44 o 11 5 3 27503.26 27447.98 427.54 o 13 5 3 2079.11 2681.12 360.76 o -14 6 3 1018.88 965.76 357.57 o -12 6 3 291.29 514.94 367.71 o -10 6 3 32685.45 33102.52 478.91 o -8 6 3 10769.35 11090.42 422.55 o -6 6 3 7274.54 7349.90 214.45 o -4 6 3 7478.70 7739.92 160.64 o -2 6 3 88726.85 88671.91 1006.19 o 0 6 3 5160.03 6163.05 298.97 o 2 6 3 12006.21 11377.44 249.48 o 4 6 3 22299.12 21714.95 384.73 o 6 6 3 39305.64 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