#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207382.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_2207382_Fobs loop_ _publ_author_name 'Van Almsick, Tobias' 'Sheldrick, William S.' _publ_section_title ; Hexacaesium nonaselenidotetraantimonate(III) hemihydrate ; _journal_coeditor_code WM6103 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i240 _journal_page_last i242 _journal_volume 61 _journal_year 2005 _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 94.390 _cell_angle_gamma 90.000 _cell_length_a 10.4090 _cell_length_b 19.0640 _cell_length_c 14.8950 _exptl_crystal_F_000 3380.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file wm6103Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TPP3SC2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 967.32 _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 2 0 0 36987.36 33829.18 1120.41 o 4 0 0 52977.10 48174.41 2058.62 o 8 0 0 75657.80 73836.79 3543.42 o 10 0 0 19375.62 21896.53 3274.77 o 12 0 0 12903.57 25125.49 3734.59 o 3 1 0 2655.90 4267.35 1254.01 o 5 1 0 57528.47 56988.07 2547.33 o 7 1 0 22958.08 19531.40 2359.56 o 9 1 0 84120.66 85522.34 4240.32 o 11 1 0 38411.55 40197.23 4172.54 o 2 2 0 19025.04 21433.61 1335.10 o 4 2 0 6438.01 7866.47 1519.05 o 6 2 0 32901.92 33370.49 2480.06 o 8 2 0 73301.06 82881.34 3743.05 o 10 2 0 51.18 252.56 2972.59 o 12 2 0 10964.02 10066.85 4074.22 o 5 3 0 42550.98 46778.23 2444.16 o 7 3 0 13467.63 15645.26 2648.53 o 9 3 0 257502.91 248194.95 7278.31 o 11 3 0 3703.98 1361.30 3649.99 o 0 4 0 240853.11 248004.58 4533.42 o 2 4 0 11855.79 19754.65 1870.54 o 4 4 0 136036.77 124971.60 3661.54 o 6 4 0 12663.07 11703.82 2564.97 o 8 4 0 20520.91 21608.38 3252.89 o 10 4 0 18.15 5961.47 3128.37 o 12 4 0 3797.07 8136.67 3918.43 o 1 5 0 270291.00 286191.66 5421.39 o 3 5 0 76402.84 75011.97 2999.82 o 5 5 0 408.31 2400.52 2275.17 o 7 5 0 84484.63 86825.46 4173.16 o 9 5 0 302.99 0.00 2979.09 o 11 5 0 8052.71 9900.54 3852.41 o 0 6 0 315149.47 334166.25 5607.09 o 2 6 0 7243.41 10357.68 1972.89 o 4 6 0 275.95 0.00 2160.76 o 6 6 0 113964.93 101789.19 4298.61 o 8 6 0 355.54 2264.34 3108.77 o 10 6 0 7030.06 7081.05 3560.34 o 1 7 0 11515.59 11387.09 1864.66 o 3 7 0 4382.11 6112.00 2141.57 o 5 7 0 2618.55 4373.51 2666.38 o 7 7 0 65901.68 59596.88 4401.16 o 9 7 0 85.38 0.00 3472.64 o 11 7 0 6259.74 14380.93 3853.54 o 0 8 0 4014.20 5116.73 1469.84 o 2 8 0 27654.44 24024.68 2502.96 o 4 8 0 4229.88 4302.94 2549.18 o 6 8 0 63987.23 48916.60 3937.11 o 8 8 0 23186.70 24635.75 3681.04 o 10 8 0 25601.30 20220.46 4335.65 o 1 9 0 2260.05 1750.15 1914.29 o 3 9 0 1502.39 4820.95 2436.21 o 5 9 0 93774.56 93195.69 4242.17 o 7 9 0 20733.13 27586.98 3573.03 o 9 9 0 5708.92 8242.01 3519.48 o 11 9 0 1777.73 10465.80 3838.68 o 0 10 0 164.19 0.00 1738.38 o 2 10 0 4466.76 10139.89 2422.80 o 4 10 0 40277.73 35494.31 3527.32 o 6 10 0 178.78 0.00 3300.15 o 8 10 0 50634.23 37384.97 4095.78 o 10 10 0 63820.05 50238.08 4683.84 o 1 11 0 50758.80 50774.66 2973.72 o 3 11 0 130229.63 131022.11 5047.71 o 5 11 0 600.09 0.00 3470.37 o 7 11 0 29386.16 28350.94 3911.62 o 9 11 0 4487.82 3885.01 3732.42 o 0 12 0 372698.75 344283.66 7240.76 o 2 12 0 87274.07 78723.86 3954.65 o 4 12 0 51269.83 47886.46 4122.29 o 6 12 0 12274.14 13130.84 4016.86 o 8 12 0 27.51 0.00 3903.27 o 10 12 0 8095.61 8696.15 4124.67 o 1 13 0 6394.00 7463.40 2796.48 o 3 13 0 142876.56 164114.25 5820.75 o 5 13 0 170059.97 186122.72 6777.53 o 7 13 0 22803.80 20506.34 4356.48 o 9 13 0 5240.66 6661.78 4216.28 o 0 14 0 61724.56 51437.72 3267.44 o 2 14 0 16705.39 24510.40 3573.23 o 4 14 0 19942.15 15437.89 4097.22 o 6 14 0 4.79 4009.84 4133.54 o 8 14 0 1782.64 4804.03 3980.54 o 1 15 0 5027.78 3307.57 3120.74 o 3 15 0 22277.33 24228.44 3829.50 o 5 15 0 30265.55 39829.64 4376.50 o 7 15 0 8915.64 13009.31 4111.05 o 9 15 0 166.49 3671.45 4593.57 o 0 16 0 82744.24 76651.32 3744.49 o 2 16 0 22446.88 23151.88 3767.19 o 4 16 0 96283.30 100467.49 5577.38 o 6 16 0 42443.35 41488.38 5019.34 o 8 16 0 6815.19 6119.01 4409.31 o 1 17 0 13138.92 15541.37 3451.49 o 3 17 0 47943.46 42394.71 4597.69 o 5 17 0 46879.11 58215.98 5204.01 o 7 17 0 23421.25 30599.08 4960.02 o 0 18 0 11394.26 10111.52 2958.56 o 2 18 0 586.88 1683.60 3596.86 o 4 18 0 49391.76 50258.93 5091.66 o 6 18 0 84.70 3161.49 4464.50 o 1 19 0 28878.95 24712.51 3953.20 o 3 19 0 81037.27 96342.83 5547.67 o 5 19 0 17.61 0.00 4550.13 o 0 20 0 13506.79 8877.63 3260.74 o 2 20 0 102.08 7492.59 3804.54 o 4 20 0 12323.01 10259.46 4754.92 o 1 21 0 1013.65 2869.21 3485.44 o 3 21 0 2362.23 0.00 4568.81 o 0 22 0 89354.63 82073.43 4977.04 o 2 22 0 56.81 0.00 4055.75 o -11 1 1 13300.27 20786.96 3368.24 o -9 1 1 5451.11 3429.11 2920.28 o -7 1 1 22643.31 24683.10 2613.77 o -5 1 1 38313.20 36745.43 2061.30 o -3 1 1 106383.10 95023.20 2750.67 o -1 1 1 18424.56 18806.23 764.89 o 1 1 1 2588.24 2043.97 458.17 o 3 1 1 78972.96 76760.78 2301.89 o 5 1 1 93740.88 97783.16 3012.51 o 7 1 1 21.84 0.00 2315.10 o 9 1 1 162106.53 173033.56 5544.88 o 11 1 1 15391.60 16430.57 3609.13 o -12 2 1 73362.00 72654.78 5005.93 o -10 2 1 42.75 0.00 2932.76 o -8 2 1 46209.59 50081.89 3274.77 o -6 2 1 112207.53 100895.14 3627.91 o -4 2 1 117175.72 112331.64 3157.46 o -2 2 1 1874.73 2402.79 1282.69 o 0 2 1 38546.63 43271.87 983.14 o 2 2 1 32927.54 28009.66 1660.39 o 4 2 1 1705.26 1785.33 1460.66 o 6 2 1 25775.60 27373.63 2351.72 o 8 2 1 10145.70 10710.93 2808.45 o 10 2 1 14221.08 14338.42 3192.85 o 12 2 1 36869.66 45035.72 4390.84 o -11 3 1 10009.14 15991.70 3471.30 o -9 3 1 5834.23 8954.80 3023.24 o -7 3 1 23632.39 18082.61 2954.22 o -5 3 1 37045.45 38236.83 2513.18 o -3 3 1 783694.00 785161.56 11799.87 o -1 3 1 10026.13 13638.12 1021.16 o 1 3 1 20736.81 22706.19 1158.27 o 3 3 1 495867.03 443245.31 8077.35 o 5 3 1 2417.16 2964.85 1939.25 o 7 3 1 53225.57 45574.16 3316.96 o 9 3 1 16053.28 18789.31 3259.19 o 11 3 1 681.68 2143.22 3445.10 o -12 4 1 7286.82 6639.70 4070.71 o -10 4 1 3432.11 6463.39 3445.82 o -8 4 1 26794.12 34029.01 3337.70 o -6 4 1 32158.25 32527.81 2748.30 o -4 4 1 20479.32 21091.10 2148.48 o -2 4 1 54451.93 59971.07 2378.03 o 0 4 1 88148.50 96068.11 1627.22 o 2 4 1 30978.91 32985.67 2041.29 o 4 4 1 3147.22 9201.58 2016.84 o 6 4 1 129226.66 122874.62 4217.52 o 8 4 1 8670.61 12840.32 3059.04 o 10 4 1 20723.47 26082.48 3472.33 o 12 4 1 12131.46 18221.88 4159.74 o -11 5 1 35.89 3055.22 3331.20 o -9 5 1 64518.36 65127.94 4176.56 o -7 5 1 18275.51 23369.98 3233.19 o -5 5 1 127173.82 123064.54 4123.84 o -3 5 1 150248.19 149424.03 4254.14 o -1 5 1 162561.59 173556.00 3993.75 o 3 5 1 17008.78 18893.10 2207.90 o 5 5 1 227505.77 210316.59 5463.69 o 7 5 1 117269.52 109557.45 4428.70 o 9 5 1 132548.38 136058.16 5270.76 o 11 5 1 3104.17 9354.16 3677.02 o -10 6 1 105416.91 102466.49 5326.47 o -8 6 1 26808.53 22403.40 3759.14 o -6 6 1 108533.05 102581.10 4334.20 o -4 6 1 176400.27 170168.67 4690.54 o -2 6 1 69523.55 66420.54 2770.27 o 0 6 1 445755.75 442986.16 7828.51 o 2 6 1 244930.95 226777.69 4889.56 o 4 6 1 260786.48 224297.66 5499.18 o 6 6 1 359818.19 306911.88 7265.21 o 8 6 1 51757.11 49219.61 4073.91 o 10 6 1 695.36 0.00 3588.29 o -11 7 1 2430.83 3305.82 4166.45 o -9 7 1 12975.63 14593.97 3653.29 o -7 7 1 116029.87 118377.61 5012.53 o -5 7 1 6782.08 14125.59 2624.29 o -3 7 1 162313.16 173158.92 4575.20 o -1 7 1 6019.97 9090.67 1743.75 o 1 7 1 204900.67 203211.61 4690.96 o 3 7 1 42715.77 43311.98 2706.93 o 5 7 1 19341.97 36076.28 3230.20 o 7 7 1 9095.57 8398.51 3388.35 o 9 7 1 5322.65 7106.74 3407.34 o 11 7 1 11405.88 13382.47 4252.49 o -10 8 1 2252.98 151.14 3815.47 o -8 8 1 13640.62 9244.08 3555.38 o -6 8 1 17654.81 15380.73 3177.69 o -4 8 1 20718.14 20300.72 2682.79 o -2 8 1 670627.69 685235.94 11184.06 o 0 8 1 440.12 315.44 1026.31 o 2 8 1 278299.47 276000.03 5913.50 o 4 8 1 859654.00 776979.00 14004.47 o 6 8 1 17291.21 13469.64 3528.97 o 8 8 1 8318.84 5700.56 3535.78 o 10 8 1 33867.00 22129.69 4301.39 o -11 9 1 1066.06 5580.78 3619.97 o -9 9 1 18811.91 19944.79 4184.81 o -7 9 1 17004.78 17430.79 3519.17 o -5 9 1 26061.26 29505.39 3345.02 o -3 9 1 417248.75 438937.81 8946.34 o -1 9 1 17839.70 21386.78 2105.87 o 1 9 1 24921.86 23770.79 2185.62 o 3 9 1 166520.77 193567.95 5467.50 o 5 9 1 3200.86 2004.35 3278.38 o 7 9 1 288.65 5963.85 3474.71 o 9 9 1 3378.99 7547.48 3990.34 o 11 9 1 728.08 193.34 4350.91 o -10 10 1 29124.53 20417.82 4187.29 o -8 10 1 54769.46 43356.66 4099.80 o -6 10 1 16685.45 13834.96 3482.55 o -4 10 1 47354.45 48585.22 3569.62 o -2 10 1 3583.77 6606.17 2399.18 o 0 10 1 182745.73 178182.63 3116.59 o 2 10 1 188830.70 181001.56 5174.82 o 4 10 1 5540.29 5807.55 3220.40 o 6 10 1 834.02 4778.24 3275.49 o 8 10 1 86683.50 53891.27 4414.26 o 10 10 1 2133.38 4324.81 4053.38 o -9 11 1 9540.27 9768.90 4049.25 o -7 11 1 53307.19 45997.25 4368.35 o -5 11 1 57572.80 55823.61 4076.38 o -3 11 1 64222.93 69330.50 3978.06 o -1 11 1 170859.33 166635.78 4805.37 o 1 11 1 185223.23 191411.84 5018.93 o 3 11 1 7388.33 3999.83 3075.34 o 5 11 1 3829.16 6880.29 3574.16 o 7 11 1 198895.81 194311.39 6601.74 o 9 11 1 33975.45 28408.61 4391.67 o -10 12 1 14.97 1979.39 4061.01 o -8 12 1 1.26 6542.62 3589.53 o -4 12 1 606.35 967.31 3302.00 o -2 12 1 103428.91 92793.95 4286.54 o 0 12 1 144150.11 134951.77 3903.58 o 2 12 1 22786.96 23986.72 3101.96 o 4 12 1 54246.96 46814.34 4248.98 o 6 12 1 10541.49 16841.39 4143.65 o 8 12 1 16086.16 9394.60 4126.21 o 10 12 1 1137.01 0.00 4221.33 o -9 13 1 16827.96 15953.11 4154.48 o -7 13 1 105021.02 109653.39 5463.58 o -5 13 1 14374.21 28031.22 3784.42 o -3 13 1 118908.52 117289.09 4986.22 o -1 13 1 176244.52 185695.48 5596.98 o 1 13 1 535.27 0.00 2764.39 o 3 13 1 63726.10 73849.37 4380.52 o 5 13 1 73198.84 77766.36 5121.68 o 7 13 1 4149.52 3660.72 4140.55 o 9 13 1 8444.15 6962.72 4463.78 o -8 14 1 13459.50 12163.95 4149.12 o -6 14 1 988.00 0.00 3604.49 o -4 14 1 990.87 2715.59 3632.35 o -2 14 1 27107.40 30067.56 3630.08 o 0 14 1 34178.26 40639.30 6273.15 o 2 14 1 17088.10 17289.45 3590.56 o 4 14 1 169728.41 162102.48 6216.61 o 6 14 1 10299.99 7354.45 4087.84 o 8 14 1 396.96 6516.72 4106.51 o -9 15 1 74801.59 69771.65 5855.42 o -7 15 1 3410.25 0.00 3868.19 o -5 15 1 24197.73 23367.92 4202.76 o -3 15 1 7791.16 11399.37 3746.55 o -1 15 1 35703.90 37622.36 3548.88 o 1 15 1 439.68 0.00 3015.09 o 3 15 1 7646.35 17243.54 3664.33 o 5 15 1 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3292.10 o 1 19 1 65542.23 73801.81 4557.87 o 3 19 1 1922.78 11158.26 4009.63 o 5 19 1 21585.47 18895.78 5092.07 o -4 20 1 7535.94 9577.52 4174.91 o -2 20 1 3094.21 4972.50 3873.66 o 0 20 1 4338.01 8827.06 2110.84 o 2 20 1 61205.81 59263.04 5359.90 o 4 20 1 9980.37 3994.47 4612.14 o -3 21 1 502.81 3681.66 4194.10 o -1 21 1 1513.23 1037.05 3685.38 o 1 21 1 901.31 6033.90 3656.39 o 3 21 1 4726.24 17368.58 4650.82 o -2 22 1 2057.29 3822.07 4313.98 o 0 22 1 23741.85 21621.77 2616.59 o 2 22 1 5619.47 10476.01 4235.37 o -12 0 2 22363.99 22587.14 4065.34 o -10 0 2 18158.41 19232.21 3239.69 o -8 0 2 11708.32 10755.60 2762.02 o -6 0 2 258982.42 241618.56 5211.85 o -4 0 2 158056.69 145292.14 3386.29 o -2 0 2 41756.80 40600.11 1447.55 o 0 0 2 9428.66 15778.78 1582.45 o 2 0 2 910917.69 984459.06 11726.62 o 4 0 2 199026.23 218199.27 4850.25 o 8 0 2 70259.79 76164.57 4167.17 o 10 0 2 152685.89 164475.34 5983.24 o 12 0 2 240.78 0.00 4223.19 o -11 1 2 1186.50 4595.53 3361.12 o -9 1 2 147.04 1135.37 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2 136628.39 146640.34 2860.34 o 3 3 2 144799.36 142379.50 3967.23 o 5 3 2 20860.00 19889.29 2107.52 o 7 3 2 20465.33 29045.78 2814.64 o 9 3 2 6667.23 17271.19 3032.53 o 11 3 2 5686.48 8390.05 3806.19 o -12 4 2 7.81 0.00 3827.85 o -10 4 2 82322.61 76312.41 4838.80 o -8 4 2 39.93 5372.38 2951.02 o -6 4 2 34674.35 39336.09 2971.55 o -4 4 2 225564.63 224604.56 5316.05 o -2 4 2 248741.89 250315.22 4975.39 o 0 4 2 3384.77 5727.30 3133.06 o 2 4 2 2123.47 3067.71 1738.49 o 4 4 2 27375.63 21062.41 2510.39 o 6 4 2 237560.95 225078.41 5602.24 o 8 4 2 870.56 730.33 2842.59 o 10 4 2 23778.01 22919.13 3657.31 o -11 5 2 13634.66 10690.40 3862.52 o -9 5 2 42478.64 46205.55 3957.64 o -7 5 2 13663.71 16881.73 2937.61 o -5 5 2 59592.41 61053.10 3175.00 o -3 5 2 23954.77 25303.66 2140.84 o -1 5 2 143093.53 152313.86 3965.58 o 1 5 2 935701.00 1013439.63 11547.21 o 3 5 2 6047.06 6105.19 2123.51 o 5 5 2 16051.32 8633.43 2764.08 o 7 5 2 47888.02 46308.09 3651.74 o 9 5 2 58.37 0.00 3209.98 o 11 5 2 29567.52 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