#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180831 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016266.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_2016266_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 99.262 _cell_angle_gamma 90.000 _cell_length_a 5.9055 _cell_length_b 9.5369 _cell_length_c 11.0140 _exptl_crystal_F_000 684.00 _reflns_d_resolution_high 0.7105 _cod_data_source_file iz3025Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CaIrF6 2H2O in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.24 _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 5770.29 5890.60 132.79 o 4 0 0 51157.36 48854.22 1272.04 o 6 0 0 8257.37 8295.21 246.73 o 8 0 0 50.84 18.77 37.78 o 1 1 0 50690.18 46438.79 610.43 o 2 1 0 9462.82 9442.62 146.16 o 3 1 0 771.30 852.92 22.89 o 4 1 0 1758.05 1777.77 46.02 o 5 1 0 30821.54 30077.81 564.42 o 6 1 0 182.45 202.18 22.68 o 7 1 0 4345.09 4367.03 156.74 o 8 1 0 83.62 135.70 35.23 o 0 2 0 47156.72 26084.27 863.27 o 1 2 0 2018.13 2110.11 33.48 o 2 2 0 7077.09 7173.40 123.82 o 3 2 0 11439.04 11418.55 195.31 o 4 2 0 18815.30 18648.49 315.84 o 5 2 0 1694.96 1686.90 48.24 o 6 2 0 16499.68 16291.49 372.08 o 7 2 0 3913.57 3846.16 144.21 o 8 2 0 330.55 396.49 54.52 o 1 3 0 30167.13 29085.66 438.93 o 2 3 0 15430.78 15995.97 268.94 o 3 3 0 4095.30 3957.56 68.59 o 4 3 0 7923.81 8029.99 144.64 o 5 3 0 8836.17 8763.87 179.60 o 6 3 0 1342.51 1360.54 56.08 o 7 3 0 1136.18 1157.63 55.73 o 0 4 0 3190.28 3275.88 179.84 o 1 4 0 18878.64 18926.36 292.04 o 2 4 0 2582.75 2705.24 55.86 o 3 4 0 30592.72 30599.26 509.64 o 4 4 0 2445.71 2489.99 55.55 o 5 4 0 6.89 26.28 12.01 o 6 4 0 4978.96 4941.62 118.03 o 7 4 0 4993.59 5140.81 206.10 o 1 5 0 100.04 131.18 12.22 o 2 5 0 31689.93 31615.43 528.03 o 3 5 0 789.31 836.65 27.42 o 4 5 0 7599.11 7562.12 158.53 o 5 5 0 3305.02 3469.12 102.72 o 6 5 0 2374.57 2385.51 83.98 o 7 5 0 1018.90 1008.75 68.06 o 0 6 0 2023.87 2135.04 69.86 o 1 6 0 6494.61 6828.21 231.87 o 2 6 0 35.66 34.20 10.00 o 3 6 0 22832.01 22984.32 402.56 o 4 6 0 5.55 33.65 20.96 o 5 6 0 1061.04 1152.46 86.49 o 6 6 0 111.47 112.65 24.60 o 7 6 0 9259.35 9550.19 304.09 o 1 7 0 23.98 82.33 32.03 o 2 7 0 35497.07 34765.66 588.01 o 3 7 0 20.96 27.80 16.51 o 4 7 0 8513.32 8252.16 209.10 o 5 7 0 608.26 669.94 44.44 o 6 7 0 2636.29 2745.17 99.47 o 7 7 0 156.57 173.76 52.37 o 0 8 0 17528.11 17108.93 478.19 o 1 8 0 6885.90 6768.08 150.01 o 2 8 0 108.19 129.94 24.80 o 3 8 0 18186.62 18296.62 512.51 o 4 8 0 4323.14 4505.27 134.42 o 5 8 0 1081.78 1134.50 60.28 o 6 8 0 274.93 287.50 38.79 o 1 9 0 4904.49 4821.86 191.49 o 2 9 0 8423.31 8155.75 215.40 o 3 9 0 68.60 107.03 55.81 o 4 9 0 8708.41 8446.68 226.36 o 5 9 0 5926.69 5944.03 176.66 o 6 9 0 1094.70 1157.53 70.07 o 0 10 0 12328.00 12207.72 532.79 o 1 10 0 3482.40 3480.87 146.07 o 2 10 0 1734.13 1654.03 97.44 o 3 10 0 6722.15 6711.55 310.29 o 4 10 0 4489.21 4799.52 198.13 o 5 10 0 3.17 13.91 36.48 o 1 11 0 13313.27 12846.70 681.59 o 2 11 0 4363.87 4419.49 216.51 o 3 11 0 1895.54 1885.27 114.09 o 4 11 0 620.62 593.49 74.68 o 0 12 0 11384.63 10865.13 493.59 o 1 12 0 16.61 18.70 31.05 o 2 12 0 2199.38 2060.82 113.62 o 3 12 0 297.02 302.86 57.50 o 1 13 0 5793.60 5918.41 223.75 o 2 13 0 4.29 58.54 71.77 o -7 0 1 9801.96 9370.96 407.38 o -5 0 1 634.36 671.71 44.80 o -3 0 1 24010.28 22422.28 591.15 o -1 0 1 47617.75 39972.45 1116.24 o 1 0 1 9194.15 9669.79 179.69 o 3 0 1 75171.20 69751.16 1487.34 o 5 0 1 2422.25 2460.58 87.64 o 7 0 1 10770.08 11058.45 468.98 o -8 1 1 10641.55 10798.88 336.16 o -7 1 1 485.96 575.87 49.68 o -6 1 1 6058.58 6127.61 135.36 o -5 1 1 386.09 433.44 23.05 o -4 1 1 25208.33 24501.31 459.30 o -3 1 1 215.29 228.04 12.99 o -2 1 1 58909.94 53672.92 890.00 o -1 1 1 59.43 74.67 7.39 o 0 1 1 12.69 130.56 21.46 o 1 1 1 10532.97 10943.00 144.50 o 2 1 1 28159.34 27074.07 406.96 o 3 1 1 460.80 492.07 14.86 o 4 1 1 20139.86 20353.93 342.58 o 5 1 1 5022.84 5223.01 113.00 o 6 1 1 1133.43 1198.16 62.57 o 7 1 1 129.95 98.83 27.78 o 8 1 1 9483.23 9669.65 306.59 o -8 2 1 22.47 58.35 24.12 o -7 2 1 10338.45 10317.47 313.59 o -6 2 1 1951.64 1992.81 69.27 o -5 2 1 87.11 90.20 13.79 o -4 2 1 7594.32 7664.60 154.87 o -3 2 1 55174.69 52938.82 868.53 o -2 2 1 1003.59 1176.15 26.27 o -1 2 1 24298.10 24670.98 321.45 o 0 2 1 20744.67 20306.03 809.38 o 1 2 1 19435.35 19840.07 246.80 o 2 2 1 7352.08 7693.72 132.81 o 3 2 1 23073.91 22644.14 377.01 o 4 2 1 391.59 421.69 17.50 o 5 2 1 918.67 877.17 31.75 o 6 2 1 2634.62 2758.77 85.64 o 7 2 1 5147.24 5139.22 178.02 o 8 2 1 485.01 472.59 119.81 o -8 3 1 5787.10 6055.45 202.46 o -7 3 1 699.99 711.24 45.28 o -6 3 1 569.13 569.07 31.54 o -5 3 1 12919.13 12797.87 226.76 o -4 3 1 1939.70 1973.55 46.22 o -3 3 1 4810.83 4933.54 92.04 o -2 3 1 14966.14 15231.92 257.10 o -1 3 1 22316.73 22390.39 340.30 o 0 3 1 1698.34 1655.30 33.70 o 1 3 1 22830.36 22384.12 372.53 o 2 3 1 48453.91 46747.99 843.80 o 3 3 1 282.49 293.83 16.21 o 4 3 1 11888.40 11940.70 207.76 o 5 3 1 6520.70 6547.31 162.92 o 6 3 1 3591.64 3592.21 128.74 o 7 3 1 2160.70 2064.75 96.37 o -7 4 1 3307.94 3370.60 109.43 o -6 4 1 7647.07 7576.11 193.69 o -5 4 1 9.39 32.20 18.19 o -4 4 1 2301.05 2339.69 53.60 o -3 4 1 13053.86 13140.57 227.33 o -2 4 1 101.13 126.60 15.71 o -1 4 1 5458.30 5574.36 94.40 o 0 4 1 7836.22 7526.28 124.13 o 1 4 1 11756.79 12029.80 232.75 o 2 4 1 26444.84 26749.79 498.62 o 3 4 1 12598.35 12812.19 221.07 o 4 4 1 8369.94 8568.22 140.98 o 5 4 1 37.51 42.25 12.88 o 6 4 1 20128.62 20122.33 394.84 o 7 4 1 2734.98 2744.83 94.08 o -7 5 1 1229.43 1398.96 78.36 o -6 5 1 2064.53 2081.87 77.15 o -5 5 1 19886.08 19352.97 438.08 o -4 5 1 2217.55 2277.93 61.25 o -3 5 1 2885.82 3044.23 65.68 o -2 5 1 11745.66 11996.44 210.84 o -1 5 1 31929.79 32032.17 489.33 o 0 5 1 215.45 223.05 13.29 o 1 5 1 25172.72 25019.87 530.51 o 2 5 1 1657.80 1786.03 46.98 o 3 5 1 2142.46 2252.45 50.63 o 4 5 1 374.76 378.45 27.63 o 5 5 1 14207.97 14051.81 327.61 o 6 5 1 14.41 45.52 28.37 o 7 5 1 3836.59 3913.37 152.59 o -7 6 1 44.54 67.96 25.18 o -6 6 1 11956.20 11840.82 290.87 o -5 6 1 318.39 350.84 31.19 o -4 6 1 17612.52 17347.21 339.78 o -3 6 1 59.92 100.27 20.70 o -2 6 1 4915.25 4835.81 98.07 o -1 6 1 880.22 928.98 28.44 o 0 6 1 35704.89 33728.31 799.05 o 1 6 1 68.67 77.07 11.38 o 2 6 1 5294.86 5478.92 107.15 o 3 6 1 1804.26 1902.02 55.56 o 4 6 1 6704.08 6807.41 174.60 o 5 6 1 7.55 43.47 18.14 o 6 6 1 12412.82 12392.76 304.09 o 7 6 1 200.86 245.94 42.44 o -7 7 1 2421.66 2663.35 126.26 o -6 7 1 146.29 167.42 40.04 o -5 7 1 16023.17 15535.08 366.68 o -4 7 1 337.41 393.66 32.78 o -3 7 1 2069.82 2053.04 60.08 o -2 7 1 1482.11 1556.83 45.80 o -1 7 1 16314.00 15775.67 312.60 o 0 7 1 268.77 330.22 24.78 o 1 7 1 33650.94 33517.50 994.10 o 2 7 1 1464.46 1482.48 42.68 o 3 7 1 121.76 155.80 23.65 o 4 7 1 22.75 40.43 18.30 o 5 7 1 23300.35 23646.36 539.90 o 6 7 1 110.54 151.09 41.93 o -6 8 1 7691.03 7649.63 212.70 o -5 8 1 41.47 27.94 20.94 o -4 8 1 13243.34 13010.35 314.49 o -3 8 1 784.37 830.37 46.38 o -2 8 1 1909.95 1970.16 109.77 o -1 8 1 3770.32 3685.61 92.41 o 0 8 1 38619.28 37131.22 724.47 o 1 8 1 1455.29 1537.70 49.79 o 2 8 1 3512.38 3502.61 112.72 o 3 8 1 8240.50 8359.31 217.59 o 4 8 1 9353.12 9617.38 246.35 o 5 8 1 5.32 15.32 21.92 o 6 8 1 6823.00 7199.08 218.71 o -6 9 1 1863.32 1828.46 107.77 o -5 9 1 12914.45 12669.79 318.98 o -4 9 1 4633.19 4633.61 141.97 o -3 9 1 2886.35 2855.38 99.44 o -2 9 1 9184.13 8642.84 223.56 o -1 9 1 17121.08 16613.99 332.21 o 0 9 1 133.32 167.67 25.22 o 1 9 1 12016.14 11786.07 289.18 o 2 9 1 5340.55 5646.45 163.17 o 3 9 1 681.52 730.99 69.28 o 4 9 1 3119.84 3094.60 110.80 o 5 9 1 4483.99 4404.08 144.20 o -5 10 1 0.67 31.18 36.07 o -4 10 1 2999.33 3256.17 152.84 o -3 10 1 16687.94 15127.14 788.30 o -2 10 1 573.00 545.52 59.78 o -1 10 1 6368.01 6566.07 228.89 o 0 10 1 8612.51 8763.06 286.30 o 1 10 1 4881.62 4939.78 145.07 o 2 10 1 2237.92 2232.35 88.17 o 3 10 1 7497.24 7189.39 204.43 o 4 10 1 3911.47 3811.23 134.09 o 5 10 1 269.23 237.63 53.51 o -4 11 1 3011.92 2881.70 149.50 o -3 11 1 78.88 103.34 39.90 o -2 11 1 9392.57 9223.00 307.43 o -1 11 1 970.47 1050.74 77.88 o 0 11 1 1294.44 1106.58 106.60 o 1 11 1 2372.53 2441.02 119.38 o 2 11 1 11124.59 11064.71 355.89 o 3 11 1 56.96 36.23 40.66 o 4 11 1 8498.68 8114.11 298.05 o -3 12 1 12560.59 11859.55 387.46 o -2 12 1 621.12 522.53 120.20 o -1 12 1 4357.88 4194.05 215.80 o 0 12 1 656.54 764.16 68.91 o 1 12 1 4108.98 4226.40 173.85 o 2 12 1 325.23 339.43 53.96 o 3 12 1 11026.36 10673.51 355.49 o -2 13 1 12511.90 12153.84 390.62 o -1 13 1 487.03 483.32 62.04 o 0 13 1 2.86 9.76 32.02 o 1 13 1 57.19 39.76 35.31 o -8 0 2 1354.54 1491.10 121.23 o -6 0 2 23226.67 22970.73 625.67 o -4 0 2 36172.37 34034.72 894.80 o -2 0 2 8021.84 7688.22 209.26 o 0 0 2 58787.28 32092.45 875.46 o 2 0 2 1124.59 1081.07 30.63 o 4 0 2 9052.65 9268.46 210.38 o 6 0 2 11637.79 11823.29 483.10 o -8 1 2 1552.76 1574.12 72.34 o -7 1 2 1496.07 1543.06 80.02 o -6 1 2 2743.38 2849.48 75.18 o -5 1 2 25065.63 24308.31 461.15 o -4 1 2 4364.59 4285.34 93.41 o -3 1 2 11163.52 10831.27 208.52 o -2 1 2 1518.90 1574.56 28.61 o -1 1 2 38110.31 35413.84 556.73 o 0 1 2 492.22 514.30 19.70 o 1 1 2 72915.70 59639.58 2171.23 o 2 1 2 3276.01 3616.98 65.45 o 3 1 2 273.62 281.21 11.40 o 4 1 2 1814.15 1831.85 53.30 o 5 1 2 21716.16 21487.76 408.08 o 6 1 2 81.75 70.83 22.14 o 7 1 2 3722.93 3843.85 143.41 o -8 2 2 280.25 284.53 36.01 o -7 2 2 1946.56 2042.97 66.35 o -6 2 2 8804.86 8669.41 164.10 o -5 2 2 1.59 1.16 9.15 o -4 2 2 21360.70 20731.60 351.07 o -3 2 2 5544.32 5461.79 100.08 o -2 2 2 8175.73 8791.93 138.39 o -1 2 2 16439.26 16947.94 257.46 o 0 2 2 84822.13 70638.95 2704.81 o 1 2 2 1478.47 1474.32 40.08 o 2 2 2 6178.02 6111.19 97.56 o 3 2 2 12851.77 12629.79 214.43 o 4 2 2 11898.83 11880.36 205.43 o 5 2 2 71.04 53.64 14.55 o 6 2 2 9044.48 8818.89 265.64 o 7 2 2 974.87 1000.22 63.31 o -8 3 2 3284.76 3341.67 140.92 o -7 3 2 1768.65 1765.59 62.28 o -6 3 2 4250.36 4283.65 104.77 o -5 3 2 17134.39 16817.88 292.59 o -4 3 2 2982.52 3070.52 72.70 o -3 3 2 144.16 167.82 31.30 o -2 3 2 40434.61 40080.21 602.66 o -1 3 2 10731.79 10709.08 167.68 o 0 3 2 2869.24 2951.97 52.99 o 1 3 2 12207.75 12482.95 239.14 o 2 3 2 25946.49 26581.23 493.65 o 3 3 2 250.06 306.57 34.46 o 4 3 2 9343.65 9367.93 165.67 o 5 3 2 11633.65 11306.07 263.36 o 6 3 2 650.41 771.44 128.37 o 7 3 2 5791.40 5542.84 190.90 o -7 4 2 11971.36 12339.79 302.65 o -6 4 2 3451.43 3323.40 102.53 o -5 4 2 162.58 205.06 18.71 o -4 4 2 6036.64 6121.98 130.52 o -3 4 2 28804.43 28371.42 531.02 o -2 4 2 1115.36 1225.78 37.62 o -1 4 2 4015.46 4091.44 72.22 o 0 4 2 12337.80 12253.32 270.64 o 1 4 2 2319.43 2451.37 89.21 o 2 4 2 5457.65 5759.81 118.95 o 3 4 2 17767.63 17979.13 305.08 o 4 4 2 2388.85 2458.76 62.24 o 5 4 2 4904.99 4813.42 129.21 o 6 4 2 6773.92 6832.54 175.27 o 7 4 2 6307.44 6356.56 173.14 o -7 5 2 17.31 21.39 22.04 o -6 5 2 4690.07 4668.02 134.56 o -5 5 2 617.75 649.14 38.26 o -4 5 2 2715.92 2733.87 70.54 o -3 5 2 2187.16 2188.46 57.87 o -2 5 2 53093.78 51435.25 950.42 o -1 5 2 2789.15 2894.38 61.42 o 0 5 2 3705.42 3891.43 78.11 o 1 5 2 11398.66 11603.91 573.73 o 2 5 2 53605.78 52169.36 1068.43 o 3 5 2 4.86 48.50 12.94 o 4 5 2 14182.40 14580.65 334.54 o 5 5 2 2426.80 2461.28 81.55 o 6 5 2 1828.57 1918.08 73.64 o 7 5 2 196.65 200.63 66.96 o -7 6 2 5823.36 5679.47 167.18 o -6 6 2 107.73 116.51 24.74 o -5 6 2 113.79 153.97 31.25 o -4 6 2 150.77 174.94 18.88 o -3 6 2 19197.56 18923.38 366.02 o -2 6 2 1893.68 1967.30 55.20 o -1 6 2 34158.77 32537.32 677.02 o 0 6 2 11.18 21.53 10.84 o 1 6 2 7679.59 7805.83 164.60 o 2 6 2 2235.07 2310.49 64.85 o 3 6 2 42052.45 41860.38 783.44 o 4 6 2 14.27 47.83 16.81 o 5 6 2 1495.32 1554.95 63.86 o 6 6 2 680.61 794.04 49.25 o 7 6 2 5127.65 4887.68 181.74 o -7 7 2 107.44 168.60 32.01 o -6 7 2 6817.49 7053.04 193.39 o -5 7 2 190.36 175.33 33.20 o -4 7 2 10802.80 10495.24 254.85 o -3 7 2 52.47 74.81 15.32 o -2 7 2 25164.79 24653.04 473.41 o -1 7 2 1145.91 1174.74 36.36 o 0 7 2 225.62 249.42 16.35 o 1 7 2 1407.40 1545.47 56.09 o 2 7 2 9711.41 9655.28 207.67 o 3 7 2 48.73 76.49 19.93 o 4 7 2 15583.87 15793.96 371.59 o 5 7 2 723.54 774.27 48.37 o 6 7 2 156.08 283.73 91.53 o -6 8 2 3806.87 3929.49 130.18 o -5 8 2 102.55 101.85 25.20 o -4 8 2 2113.79 2178.24 99.95 o -3 8 2 12724.90 12026.78 289.96 o -2 8 2 2536.45 2511.49 97.66 o -1 8 2 16175.97 16105.14 320.60 o 0 8 2 1456.44 1487.93 48.26 o 1 8 2 1468.98 1544.42 66.27 o 2 8 2 51.96 148.18 50.63 o 3 8 2 19007.98 18956.25 444.10 o 4 8 2 122.84 157.07 34.89 o 5 8 2 1604.16 1684.58 90.37 o 6 8 2 1871.79 1945.19 100.31 o -6 9 2 1507.04 1674.27 104.17 o -5 9 2 4101.17 4103.35 169.48 o -4 9 2 2029.22 2012.77 210.67 o -3 9 2 2180.93 2250.99 83.85 o -2 9 2 14632.53 13853.85 420.20 o -1 9 2 3210.63 3281.01 104.59 o 0 9 2 1313.60 1272.87 59.11 o 1 9 2 8614.42 8580.81 225.26 o 2 9 2 12227.48 12051.12 301.30 o 3 9 2 8.96 43.26 35.27 o 4 9 2 5618.62 5431.38 165.62 o 5 9 2 4683.50 4682.67 152.08 o -5 10 2 9.68 21.72 35.04 o -4 10 2 7360.85 7058.45 340.69 o -3 10 2 8249.34 7797.02 617.15 o -2 10 2 22.32 0.00 25.38 o -1 10 2 1472.69 1448.65 85.44 o 0 10 2 18335.86 18582.10 538.50 o 1 10 2 681.57 687.42 93.19 o 2 10 2 4400.95 4382.54 138.54 o 3 10 2 4326.02 4271.43 142.69 o 4 10 2 4230.62 3969.12 140.31 o 5 10 2 1679.65 1685.24 114.64 o -4 11 2 991.66 1015.86 89.21 o -3 11 2 1216.18 1122.30 115.94 o -2 11 2 1844.02 1883.13 104.70 o -1 11 2 5053.94 5096.02 191.92 o 0 11 2 5.35 0.00 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