#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016267.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_2016267_Fobs loop_ _publ_author_name 'Smolentsev, Anton I.' 'Gubanov, Alexander I.' 'Danilenko, Andrey M.' _publ_section_title ; Three hexafluoridoiridates(IV), Ca[IrF~6~]·2H~2~O, Sr[IrF~6~]·2H~2~O and Ba[IrF~6~] ; _journal_coeditor_code IZ3025 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i99 _journal_page_last i101 _journal_volume 63 _journal_year 2007 _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 99.363 _cell_angle_gamma 90.000 _cell_length_a 6.0328 _cell_length_b 9.8264 _cell_length_c 11.2123 _exptl_crystal_F_000 756.00 _reflns_d_resolution_high 0.7109 _[local]_cod_data_source_file iz3025IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' SrIrF6 2H2O in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 4 0 0 48060.89 51067.25 723.90 o 6 0 0 4368.89 4393.70 73.79 o 8 0 0 840.95 971.51 49.17 o 1 1 0 51185.39 49413.32 454.85 o 2 1 0 19696.98 21273.09 286.94 o 3 1 0 187.58 266.47 9.60 o 4 1 0 14.43 35.41 6.82 o 5 1 0 29937.80 30714.62 296.32 o 6 1 0 13.39 39.04 10.33 o 7 1 0 5813.31 6032.18 118.65 o 8 1 0 119.77 123.43 33.25 o 0 2 0 34610.57 32782.00 435.27 o 1 2 0 17.09 60.18 9.49 o 2 2 0 14720.14 14795.07 120.35 o 3 2 0 9802.37 9846.60 125.56 o 4 2 0 9259.27 9328.08 127.78 o 5 2 0 4255.60 4326.72 79.84 o 6 2 0 21077.15 21620.44 257.64 o 7 2 0 3775.98 3606.86 239.09 o 8 2 0 5.41 2.62 24.10 o 1 3 0 47880.11 47943.90 398.59 o 2 3 0 8575.07 8249.54 115.24 o 3 3 0 9187.21 10278.76 134.92 o 4 3 0 9606.07 9709.48 106.00 o 5 3 0 5631.08 5575.69 91.40 o 6 3 0 143.26 192.76 19.04 o 7 3 0 1362.39 1411.78 47.71 o 8 3 0 3308.27 3395.58 106.90 o 0 4 0 3746.39 3052.17 62.30 o 1 4 0 32836.87 33720.89 297.66 o 2 4 0 3578.54 3443.55 47.63 o 3 4 0 31356.63 31578.38 289.18 o 4 4 0 2283.10 2228.09 55.25 o 5 4 0 249.40 293.10 20.90 o 6 4 0 5168.47 5062.58 82.31 o 7 4 0 894.04 826.39 123.85 o 8 4 0 79.52 111.51 46.08 o 1 5 0 27.93 53.51 11.44 o 2 5 0 22746.91 22719.54 206.53 o 3 5 0 3710.19 3834.83 55.31 o 4 5 0 9074.08 8985.98 94.86 o 5 5 0 5057.89 4942.45 216.56 o 6 5 0 537.52 489.92 35.61 o 7 5 0 1957.86 1899.69 64.02 o 0 6 0 7180.38 7683.47 135.47 o 1 6 0 1003.67 937.14 28.51 o 2 6 0 105.46 137.17 15.29 o 3 6 0 20180.03 19511.24 183.93 o 4 6 0 468.48 551.51 102.78 o 5 6 0 4444.68 4279.51 98.21 o 6 6 0 160.79 164.66 30.75 o 7 6 0 7102.46 6845.53 113.94 o 1 7 0 690.92 721.65 31.78 o 2 7 0 39891.76 40334.50 404.07 o 3 7 0 727.28 778.09 32.58 o 4 7 0 4904.03 4686.24 107.52 o 5 7 0 150.33 132.70 30.56 o 6 7 0 686.17 630.78 46.04 o 7 7 0 105.52 105.83 28.40 o 0 8 0 18848.84 19403.55 304.36 o 1 8 0 6732.94 6848.28 96.53 o 2 8 0 246.43 280.97 21.69 o 3 8 0 15641.90 15680.03 180.29 o 4 8 0 3599.64 3633.20 97.78 o 5 8 0 1688.27 1642.35 68.96 o 6 8 0 186.90 180.49 37.29 o 1 9 0 2316.66 2280.74 54.30 o 2 9 0 3115.64 3149.76 85.59 o 3 9 0 220.30 193.11 27.96 o 4 9 0 15890.19 15273.82 266.09 o 5 9 0 3765.55 3568.44 105.33 o 6 9 0 283.73 285.41 44.61 o 0 10 0 3906.35 3754.80 104.69 o 1 10 0 6523.77 6760.57 105.24 o 2 10 0 2401.50 2357.53 58.83 o 3 10 0 7832.68 7919.13 170.01 o 4 10 0 1050.52 1057.49 66.30 o 5 10 0 35.27 60.19 38.56 o 1 11 0 12908.03 12966.35 196.06 o 2 11 0 7236.59 7363.00 137.11 o 3 11 0 2307.26 2375.80 184.66 o 4 11 0 900.99 904.25 64.57 o 5 11 0 2889.25 2808.23 253.54 o 0 12 0 8869.74 9417.09 201.75 o 1 12 0 105.09 115.78 29.08 o 2 12 0 2050.84 2004.59 115.08 o 3 12 0 1094.31 968.52 69.45 o 4 12 0 2267.71 2349.71 102.89 o 1 13 0 3661.04 3941.14 119.98 o 2 13 0 404.67 484.64 60.92 o -7 0 1 3806.26 3876.06 105.38 o -5 0 1 6938.40 7035.74 137.22 o -3 0 1 9860.52 8793.18 127.66 o -1 0 1 51409.07 51429.09 520.48 o 5 0 1 4156.30 4040.86 74.68 o -8 1 1 7356.49 7287.70 124.03 o -7 1 1 2142.78 2007.57 51.12 o -6 1 1 3921.39 4055.88 61.09 o -5 1 1 56.47 113.84 11.49 o -4 1 1 33160.39 33399.23 378.06 o -3 1 1 42.18 75.94 8.06 o -2 1 1 62912.87 60283.61 492.03 o -1 1 1 2068.23 2660.75 20.79 o 0 1 1 299.00 471.65 7.61 o 1 1 1 18653.93 19509.03 172.77 o 2 1 1 25811.99 24979.60 400.46 o 3 1 1 1084.93 1177.89 31.84 o 4 1 1 21694.46 21671.93 379.78 o 5 1 1 9442.60 10031.86 102.40 o 6 1 1 6.43 21.56 9.39 o 7 1 1 22.18 11.70 19.28 o -8 2 1 79.52 101.13 24.80 o -7 2 1 6935.69 7100.20 122.53 o -6 2 1 1525.95 1601.73 57.56 o -5 2 1 84.17 123.88 12.13 o -4 2 1 12309.60 13559.51 177.87 o -3 2 1 71153.63 70651.03 703.59 o -2 2 1 117.68 96.03 8.12 o -1 2 1 22394.54 22544.23 159.58 o 0 2 1 21944.40 22799.98 193.55 o 1 2 1 26808.78 27995.08 201.51 o 2 2 1 3266.35 3813.84 81.56 o 3 2 1 14900.93 14274.96 142.81 o 4 2 1 209.87 274.53 20.95 o 5 2 1 3749.11 3839.58 78.74 o 6 2 1 1570.79 1567.43 28.16 o 7 2 1 1141.87 1210.43 37.69 o 8 2 1 1468.77 1343.75 56.86 o -8 3 1 6298.92 6153.65 117.09 o -7 3 1 584.73 627.47 55.29 o -6 3 1 329.69 348.51 27.63 o -5 3 1 12424.22 12734.04 123.33 o -4 3 1 3406.89 3258.50 61.66 o -3 3 1 4263.38 4694.65 63.83 o -2 3 1 9425.68 9216.54 103.88 o -1 3 1 29290.12 30049.97 242.96 o 0 3 1 7914.96 8544.41 69.83 o 1 3 1 15983.52 15769.42 141.78 o 2 3 1 53125.56 53544.41 478.77 o 3 3 1 3.90 91.77 19.10 o 4 3 1 20314.93 20446.85 204.41 o 5 3 1 2241.46 2229.22 36.93 o 6 3 1 4280.30 4203.37 142.53 o 7 3 1 3247.90 3240.38 67.70 o 8 3 1 2920.87 2950.69 96.93 o -8 4 1 758.81 770.85 46.07 o -7 4 1 2370.47 2383.31 68.92 o -6 4 1 8683.11 8651.31 151.59 o -5 4 1 190.30 232.28 20.97 o -4 4 1 71.45 167.31 13.82 o -3 4 1 16040.61 16263.99 146.99 o -2 4 1 230.77 391.39 14.18 o -1 4 1 4936.82 4692.77 65.72 o 0 4 1 3969.17 2913.60 50.15 o 1 4 1 9669.85 10329.81 134.54 o 2 4 1 47780.92 48279.12 359.23 o 3 4 1 14811.19 14626.79 164.94 o 4 4 1 9403.49 9590.02 108.03 o 5 4 1 326.05 364.85 21.22 o 6 4 1 16839.42 16622.12 250.01 o 7 4 1 1906.23 1847.26 100.94 o -7 5 1 1643.59 1604.73 81.45 o -6 5 1 4040.99 3875.00 74.98 o -5 5 1 14924.52 14898.51 236.48 o -4 5 1 2934.65 2978.99 45.07 o -3 5 1 2203.37 2360.27 34.08 o -2 5 1 22659.15 23665.40 243.96 o -1 5 1 31063.31 30491.57 304.07 o 0 5 1 4638.36 4967.66 66.64 o 1 5 1 20523.55 19817.23 234.10 o 2 5 1 2356.25 2372.71 46.28 o 3 5 1 520.12 628.94 18.02 o 4 5 1 1.51 10.16 5.56 o 5 5 1 6383.57 6356.87 119.39 o 6 5 1 1306.38 1304.12 90.76 o 7 5 1 5256.10 5229.41 88.46 o -7 6 1 123.97 132.79 33.63 o -6 6 1 9159.74 8834.97 134.79 o -5 6 1 1405.30 1368.87 57.51 o -4 6 1 19399.92 19188.23 344.90 o -3 6 1 220.03 303.89 20.96 o -2 6 1 9949.93 9921.94 117.60 o -1 6 1 1169.65 1256.53 32.98 o 0 6 1 34416.02 33916.27 340.22 o 1 6 1 179.79 227.67 17.36 o 2 6 1 2021.24 1830.88 39.04 o 3 6 1 6051.20 6114.18 77.25 o 4 6 1 1677.18 1598.59 56.21 o 5 6 1 1.12 32.24 24.19 o 6 6 1 8869.04 8615.45 157.90 o 7 6 1 656.08 614.89 35.76 o -7 7 1 4969.54 4715.09 117.94 o -6 7 1 281.51 371.32 33.15 o -5 7 1 7463.83 7141.75 145.33 o -4 7 1 182.70 207.85 38.61 o -3 7 1 338.77 372.44 22.46 o -2 7 1 720.77 803.58 37.06 o -1 7 1 6142.66 5897.86 83.53 o 0 7 1 1318.16 1305.50 36.00 o 1 7 1 40722.34 40542.57 405.88 o 2 7 1 423.48 465.72 35.28 o 3 7 1 168.93 207.91 17.51 o 4 7 1 408.16 425.57 36.15 o 5 7 1 24081.36 23643.21 362.36 o 6 7 1 17.25 11.36 27.02 o 7 7 1 1865.84 2004.98 61.91 o -6 8 1 7027.06 6677.90 121.77 o -5 8 1 957.84 991.86 59.25 o -4 8 1 9309.78 9316.40 178.81 o -3 8 1 564.33 568.35 28.19 o -2 8 1 1829.92 1763.12 45.66 o -1 8 1 1739.26 1748.79 47.84 o 0 8 1 38321.53 37923.39 387.03 o 1 8 1 28.76 32.63 16.72 o 2 8 1 4532.41 4416.91 85.84 o 3 8 1 8900.95 9022.44 139.40 o 4 8 1 6271.47 6156.50 132.97 o 5 8 1 9.77 14.06 28.67 o 6 8 1 6142.08 6069.15 137.30 o -6 9 1 796.53 847.09 49.23 o -5 9 1 15405.62 14602.55 381.94 o -4 9 1 3174.03 3089.84 96.60 o -3 9 1 2386.20 2477.27 98.74 o -2 9 1 5386.82 5447.35 87.40 o -1 9 1 25245.18 25222.24 274.81 o 0 9 1 426.70 432.86 28.38 o 1 9 1 8195.89 8151.01 113.57 o 2 9 1 2476.80 2474.19 56.42 o 3 9 1 115.73 148.77 33.68 o 4 9 1 1552.76 1543.33 70.37 o 5 9 1 1698.67 1718.60 75.08 o 6 9 1 3.84 12.54 35.06 o -5 10 1 21.27 68.15 37.33 o -4 10 1 1508.44 1386.38 142.91 o -3 10 1 15000.54 14747.98 263.92 o -2 10 1 282.38 314.38 39.70 o -1 10 1 3071.74 3176.23 68.18 o 0 10 1 10205.40 10415.07 140.76 o 1 10 1 6176.14 6151.68 99.37 o 2 10 1 5511.14 5413.68 108.55 o 3 10 1 2042.98 1922.62 104.62 o 4 10 1 3999.79 3910.38 113.44 o 5 10 1 527.73 492.93 51.84 o -5 11 1 983.23 1049.81 72.99 o -4 11 1 2252.78 2308.69 94.43 o -3 11 1 23.40 45.12 39.06 o -2 11 1 4025.63 4218.27 98.95 o -1 11 1 850.45 947.18 43.80 o 0 11 1 2710.33 2770.99 68.10 o 1 11 1 5464.79 5455.19 96.13 o 2 11 1 7718.53 7877.48 143.65 o 3 11 1 24.10 2.45 36.24 o 4 11 1 8304.69 7918.90 181.14 o -4 12 1 2777.79 2800.50 110.63 o -3 12 1 9034.17 9263.09 294.05 o -2 12 1 2021.73 1934.92 86.25 o -1 12 1 3579.58 3783.10 83.48 o 0 12 1 2224.20 2309.15 66.71 o 1 12 1 2020.52 2116.25 76.54 o 2 12 1 544.38 481.69 57.97 o 3 12 1 8288.07 8406.70 247.80 o 4 12 1 48.33 45.27 42.24 o -2 13 1 13153.23 12975.28 370.08 o -1 13 1 13.00 28.21 34.75 o 0 13 1 361.24 387.01 52.39 o 1 13 1 177.13 180.44 40.43 o 2 13 1 5288.14 5605.20 155.35 o -8 0 2 917.18 892.77 59.03 o -6 0 2 28055.37 27985.09 554.64 o -4 0 2 30849.65 31444.34 1023.06 o -2 0 2 21507.40 22432.34 274.37 o 0 0 2 39727.94 38485.43 412.00 o 2 0 2 1577.11 1147.22 25.61 o -8 1 2 1470.08 1457.27 50.84 o -7 1 2 2700.22 2765.22 65.17 o -6 1 2 3423.90 3336.13 186.34 o -5 1 2 21083.90 21330.48 229.21 o -4 1 2 9587.39 10050.46 132.77 o -3 1 2 10105.56 10526.12 96.67 o -2 1 2 92.97 58.24 8.46 o -1 1 2 38492.05 39062.73 312.60 o 0 1 2 2584.73 3025.32 26.95 o 1 1 2 87459.41 84679.95 735.68 o 2 1 2 13853.37 16485.36 168.20 o 3 1 2 80.06 147.51 10.51 o 4 1 2 3248.82 3415.65 69.10 o 5 1 2 17308.93 17314.61 241.58 o 6 1 2 1007.22 992.12 27.69 o -8 2 2 452.37 486.20 35.74 o -7 2 2 345.29 323.36 28.99 o -6 2 2 6044.20 5933.55 107.10 o -5 2 2 14.78 58.02 11.80 o -4 2 2 17018.44 17506.79 178.28 o -3 2 2 2701.56 2565.43 29.46 o -2 2 2 2535.31 2795.66 36.64 o -1 2 2 26723.03 28157.51 235.45 o 0 2 2 106042.39 106031.53 777.92 o 1 2 2 2630.18 2824.33 32.39 o 2 2 2 8811.88 7801.10 115.25 o 3 2 2 14556.72 14876.57 148.56 o 4 2 2 13098.45 13373.76 134.99 o 5 2 2 102.16 138.70 9.75 o 6 2 2 5372.91 5478.88 129.86 o 7 2 2 33.27 86.97 25.45 o -8 3 2 1783.17 1782.43 62.67 o -7 3 2 2592.97 2591.42 85.78 o -6 3 2 1840.81 1787.23 72.89 o -5 3 2 23987.76 24506.97 311.39 o -4 3 2 1107.53 998.00 22.35 o -3 3 2 1513.10 1705.04 23.20 o -2 3 2 44001.63 44162.25 362.41 o -1 3 2 14392.28 14100.81 110.33 o 0 3 2 5253.04 5335.68 67.10 o 1 3 2 4449.81 3705.79 38.83 o 2 3 2 22835.47 23213.69 238.56 o 3 3 2 3526.63 3513.24 91.16 o 4 3 2 7319.59 7325.21 82.22 o 5 3 2 7059.73 6967.50 102.22 o 6 3 2 45.87 82.48 31.14 o 7 3 2 8536.19 8475.91 109.99 o -8 4 2 7.97 4.91 28.20 o -7 4 2 13230.35 12957.64 215.77 o -6 4 2 4470.48 4392.72 96.95 o -5 4 2 1448.51 1450.03 51.56 o -4 4 2 4486.76 4508.59 51.58 o -3 4 2 37315.97 37837.50 396.60 o -2 4 2 2784.62 3047.51 41.61 o -1 4 2 69.53 20.14 11.51 o 0 4 2 12825.33 12196.08 131.40 o 1 4 2 34.25 63.52 10.85 o 2 4 2 7958.61 7500.84 98.57 o 3 4 2 9183.21 8716.93 98.51 o 4 4 2 1279.25 1317.99 46.28 o 5 4 2 10938.34 11070.21 140.62 o 6 4 2 6532.69 6264.18 111.48 o 7 4 2 3414.33 3340.82 72.56 o -7 5 2 437.38 373.49 38.62 o -6 5 2 1650.33 1578.91 64.60 o -5 5 2 8.88 13.43 18.35 o -4 5 2 2130.19 2074.05 33.20 o -3 5 2 5481.90 5783.62 99.24 o -2 5 2 52758.64 52927.00 530.06 o -1 5 2 5188.21 5286.90 76.32 o 0 5 2 5267.77 5124.49 68.82 o 1 5 2 24907.10 25653.33 231.12 o 2 5 2 48174.19 49321.94 391.77 o 3 5 2 1288.91 1386.22 25.52 o 4 5 2 12581.10 12303.22 157.90 o 5 5 2 2849.81 2877.99 109.88 o 6 5 2 181.74 161.76 27.20 o 7 5 2 24.44 28.04 24.15 o -7 6 2 1960.68 1863.43 79.93 o -6 6 2 1249.35 1187.24 57.84 o -5 6 2 13.04 50.29 20.91 o -4 6 2 452.26 443.11 28.83 o -3 6 2 16498.98 16070.66 176.52 o -2 6 2 84.46 122.58 18.26 o -1 6 2 42185.88 42884.37 424.18 o 0 6 2 90.39 161.34 16.13 o 1 6 2 8889.56 9016.19 203.83 o 2 6 2 2804.91 2863.25 43.49 o 3 6 2 43840.45 43323.99 380.07 o 4 6 2 287.58 356.46 31.48 o 5 6 2 1044.51 1137.96 50.71 o 6 6 2 1992.85 1949.50 104.35 o 7 6 2 1685.96 1589.92 61.45 o -7 7 2 66.93 41.51 33.01 o -6 7 2 4544.42 4428.73 112.32 o -5 7 2 146.22 158.31 26.23 o -4 7 2 18381.97 17752.53 302.12 o -3 7 2 24.86 88.01 24.57 o -2 7 2 16779.83 16517.83 184.89 o -1 7 2 138.88 199.48 25.57 o 0 7 2 2.47 35.70 14.65 o 1 7 2 1590.01 1624.07 40.60 o 2 7 2 3105.28 2980.80 47.33 o 3 7 2 757.94 787.68 40.93 o 4 7 2 19641.67 19145.32 300.64 o 5 7 2 242.58 289.31 34.50 o 6 7 2 320.15 370.49 38.39 o -6 8 2 3463.08 3242.51 81.68 o -5 8 2 79.60 87.78 26.89 o -4 8 2 743.17 707.20 50.79 o -3 8 2 12745.70 12570.21 152.88 o -2 8 2 6979.88 7007.24 99.56 o -1 8 2 15072.41 14946.81 174.76 o 0 8 2 115.52 162.09 20.47 o 1 8 2 1201.92 1286.29 39.96 o 2 8 2 90.92 119.41 16.05 o 3 8 2 17195.06 16924.64 226.12 o 4 8 2 786.76 786.06 62.38 o 5 8 2 3443.79 3363.59 95.12 o 6 8 2 2020.22 1937.00 75.19 o -6 9 2 198.13 200.76 34.80 o -5 9 2 1423.08 1398.07 58.63 o -4 9 2 821.66 765.47 54.43 o -3 9 2 846.16 900.74 46.37 o -2 9 2 17311.79 17349.37 205.29 o -1 9 2 2517.88 2502.54 57.13 o 0 9 2 3974.27 3939.03 72.11 o 1 9 2 6325.74 6343.46 127.21 o 2 9 2 17378.32 17692.52 181.47 o 3 9 2 8.29 56.72 28.64 o 4 9 2 5637.71 5516.26 137.22 o 5 9 2 2235.58 2214.87 93.74 o 6 9 2 317.64 339.94 45.38 o -5 10 2 117.48 102.24 33.13 o -4 10 2 3423.29 3315.76 106.86 o -3 10 2 10161.43 10264.57 165.75 o -2 10 2 595.05 551.52 33.27 o -1 10 2 1315.67 1368.42 47.28 o 0 10 2 17408.12 17346.97 207.39 o 1 10 2 146.15 201.56 25.48 o 2 10 2 3416.12 3460.29 84.85 o 3 10 2 3769.96 3775.18 174.91 o 4 10 2 4021.28 4126.95 117.55 o 5 10 2 3434.81 3448.91 136.47 o -5 11 2 8581.07 8417.29 158.25 o -4 11 2 2448.11 2354.12 79.97 o 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