#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180851 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018253.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_2018253_Fobs loop_ _publ_author_name 'Friese, K.' 'Halasyamani, P. S.' 'Tolkiehn, M.' 'Grzechnik, A.' _publ_section_title ; A high-pressure single-crystal synchrotron diffraction study of NH~4~RbTe~4~O~9~·2H~2~O: stability of three different TeO~x~ coordination polyhedra ; _journal_coeditor_code LG3063 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i45 _journal_page_last i49 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90 _cell_angle_beta 101.6(2) _cell_angle_gamma 90 _cell_length_a 18.770(4) _cell_length_b 6.645(4) _cell_length_c 20.800(7) _exptl_crystal_F_000 2720 _reflns_d_resolution_high 0.5246 _cod_data_source_file lg3063I_1.13GPasup3.hkl _cod_data_source_block I_1.13GPa #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 814.96 _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, -z' '-x, -y, -z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' '-x, y+1/2, -z+1/2' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 0 1 1 72737.30 91479.30 1594.17 o 0 2 0 24514.10 17503.50 971.61 o 0 2 2 31127.70 47389.60 1371.06 o 0 2 4 148079.00 164732.00 5768.51 o 0 3 1 28633.80 29047.70 1421.44 o 0 3 3 159843.00 172771.00 4026.80 o 0 3 5 11096.80 10892.90 3271.10 o 0 4 0 432254.00 385904.00 7110.78 o 0 4 2 106762.00 111505.00 2644.95 o 0 4 4 18399.90 26442.30 2443.43 o 0 4 6 51944.30 31149.20 2882.46 o 0 4 8 47000.90 48019.40 4991.22 o 0 5 3 67441.40 70863.10 3062.39 o 0 5 5 321765.00 354690.00 5977.23 o 0 5 7 87616.80 78797.90 5045.20 o 0 6 0 14242.00 27705.40 7269.12 o 0 6 4 14441.20 31516.30 3238.72 o 0 6 6 26213.70 18129.60 3033.60 o 0 6 10 47796.10 46810.20 5908.86 o 0 7 1 5540.57 8359.48 2716.92 o 0 7 3 60561.50 49426.40 2526.20 o 0 7 5 14697.70 22462.30 2526.20 o 0 8 4 9192.53 13386.70 3868.47 o 0 8 6 6643.88 12738.90 3987.22 o 0 8 10 19737.80 28256.00 4044.80 o 0 8 12 11750.60 14818.90 4858.07 o 0 9 5 40610.30 39224.40 3209.93 o 0 9 7 25680.50 21897.30 3407.85 o 0 9 11 12897.50 11637.80 3184.74 o 0 9 13 17149.60 15988.50 3170.34 o 0 10 0 19535.20 32739.80 5664.15 o 0 10 10 11182.00 15186.00 3346.67 o 1 1 -2 9723.33 6912.86 1014.80 o 1 1 0 857.11 2342.67 241.10 o 1 2 -5 18568.40 12030.00 2328.28 o 1 2 -3 608670.00 561748.00 7618.18 o 1 2 -1 521334.00 490856.00 4390.26 o 1 2 1 86224.10 104236.00 1784.89 o 1 2 3 146642.00 189785.00 3918.85 o 1 3 -6 273946.00 298527.00 9683.76 o 1 3 -2 5938.01 16960.10 1856.86 o 1 3 0 5285.08 12307.10 1691.33 o 1 3 2 81263.90 62597.20 2223.92 o 1 3 4 89445.40 100487.00 4224.72 o 1 4 -7 70448.10 57634.70 5523.81 o 1 4 -5 54182.70 56735.10 2749.31 o 1 4 -3 141219.00 143799.00 2864.46 o 1 4 -1 30962.70 29403.90 1410.64 o 1 4 1 101895.00 101912.00 2295.89 o 1 4 3 73700.40 78916.70 2367.86 o 1 4 5 24900.20 18831.30 2526.20 o 1 4 7 35825.50 32063.30 5282.70 o 1 5 -10 13039.70 25596.60 5912.45 o 1 5 -6 66892.90 81309.80 3940.44 o 1 5 -4 33184.20 29155.60 2997.61 o 1 5 0 14066.00 12087.60 2360.66 o 1 5 8 53036.10 62410.00 6966.84 o 1 6 -11 27283.70 36334.80 5739.72 o 1 6 -9 19591.30 33787.00 5322.29 o 1 6 -1 40833.90 33423.50 2569.38 o 1 6 1 77110.80 70521.20 2986.82 o 1 6 3 50488.60 57418.80 3526.60 o 1 6 7 14706.50 15797.70 3285.50 o 1 6 9 61355.70 68718.30 6484.63 o 1 7 -8 46191.50 48274.90 3080.38 o 1 7 -6 49539.70 52783.90 3123.56 o 1 7 -4 20047.20 23102.80 2796.09 o 1 7 2 41247.30 45871.00 2450.63 o 1 7 4 111558.00 92486.90 3260.31 o 1 7 6 20898.10 24304.80 3634.56 o 1 7 8 51917.10 49433.60 2709.73 o 1 7 10 44668.10 48292.80 5549.00 o 1 8 -7 11387.20 9629.78 3076.78 o 1 8 1 24423.60 28198.40 3202.73 o 1 9 -14 13045.80 15380.30 3512.21 o 1 9 -12 9430.33 13016.00 3764.11 o 1 9 2 12176.00 21177.60 6394.66 o 1 9 4 5717.49 19511.50 4411.85 o 1 10 -11 6518.21 9374.28 3033.60 o 1 10 1 22857.70 30228.00 4652.95 o 1 10 7 10683.00 25859.30 5351.08 o 1 11 4 16310.60 28777.80 8445.85 o 2 0 0 87076.70 80043.00 1165.94 o 2 1 -3 7991.63 6427.05 1443.03 o 2 1 1 39555.30 88337.80 3044.39 o 2 2 -4 78737.10 87546.10 3001.21 o 2 2 -2 99079.60 97618.50 1932.43 o 2 2 0 141087.00 126907.00 1475.41 o 2 2 2 30268.10 37655.50 1680.53 o 2 3 -7 78567.00 70712.00 5109.97 o 2 3 -5 17828.50 31217.60 2457.83 o 2 3 -3 23374.90 53111.30 3738.92 o 2 3 1 26551.60 17467.50 2691.73 o 2 4 -8 20803.30 20126.80 4231.92 o 2 4 -2 9692.41 12598.60 1482.61 o 2 4 0 36925.40 34945.70 1504.20 o 2 4 2 9492.95 10014.80 2166.34 o 2 4 4 7331.33 15801.30 4005.21 o 2 5 -11 36819.10 50570.70 8010.42 o 2 5 -7 33011.50 24916.50 4573.79 o 2 5 -5 5222.89 20724.20 2846.47 o 2 5 -1 83030.20 77722.00 2141.15 o 2 5 3 17324.90 19954.10 3379.06 o 2 5 7 38646.70 20717.00 4289.50 o 2 6 -6 24019.70 29551.50 3397.05 o 2 6 -4 24740.70 39865.00 3253.11 o 2 6 -2 42065.20 36996.90 2569.38 o 2 6 0 40106.20 40602.70 2515.40 o 2 6 4 50509.50 45723.50 3245.91 o 2 7 -9 19172.50 20044.00 5293.50 o 2 8 -8 22505.00 25416.70 2990.41 o 2 8 -6 28986.20 30174.00 3098.37 o 2 8 -2 33714.90 42232.80 3019.20 o 2 8 0 69271.50 67307.70 3918.85 o 2 8 10 9780.48 15513.40 4984.02 o 2 9 -5 19734.20 12681.40 3292.69 o 2 9 1 9036.68 21713.80 4062.79 o 3 1 -4 23710.80 20637.80 1586.97 o 3 1 -2 44471.50 29637.80 1050.78 o 3 1 0 22130.70 23833.30 1169.54 o 3 2 -5 145528.00 158290.00 4818.49 o 3 2 -3 215833.00 217019.00 3760.51 o 3 2 -1 47635.10 71798.70 1180.33 o 3 3 -8 60610.00 44507.10 4354.27 o 3 3 -6 14597.10 22138.40 3433.04 o 3 3 -4 13052.30 26208.40 3533.80 o 3 4 -9 80261.80 82612.40 6221.93 o 3 4 -7 13147.50 21515.90 2954.43 o 3 4 -5 111817.00 105485.00 2778.10 o 3 4 -3 79783.40 76818.70 2238.31 o 3 4 -1 29861.00 32495.10 1371.06 o 3 4 3 47071.50 44348.80 2551.39 o 3 5 -6 12491.80 20396.70 3415.05 o 3 5 -4 19249.10 33635.90 2576.58 o 3 5 -2 24510.40 16751.40 2839.27 o 3 5 2 49056.20 47799.80 3393.45 o 3 5 4 12673.70 12976.50 2925.64 o 3 5 8 33382.10 27521.90 7233.13 o 3 6 -3 10738.00 23811.80 2770.90 o 3 6 -1 32106.60 38026.10 2619.76 o 3 6 3 12004.90 8744.53 2846.47 o 3 7 -10 6561.41 11364.30 3008.41 o 3 7 -4 18720.30 16431.10 2112.36 o 3 7 -2 40200.30 45320.40 2313.88 o 3 7 2 85389.10 79672.40 2752.91 o 3 7 4 11999.40 16751.40 2339.07 o 3 7 8 24196.50 24416.30 2328.28 o 3 8 1 17897.40 27845.80 3256.71 o 3 8 5 13702.70 16967.30 5199.94 o 3 8 7 13758.40 13300.30 4123.96 o 3 9 0 13833.60 24470.30 3818.09 o 3 9 2 5041.09 17021.20 5073.99 o 3 9 8 10265.30 15502.70 4951.64 o 3 10 -9 15006.70 12357.50 3379.06 o 4 0 0 13675.70 23664.20 993.21 o 4 1 -3 66291.80 77815.50 2008.00 o 4 1 1 15758.20 20479.50 1622.96 o 4 2 -6 67702.50 59855.10 3944.04 o 4 2 -4 18439.80 18626.20 1723.72 o 4 2 -2 53869.00 52971.00 1173.13 o 4 2 0 9733.96 7423.86 640.55 o 4 2 2 16523.70 32765.00 2572.98 o 4 3 -5 12371.80 11731.30 3069.58 o 4 3 -3 34699.50 32628.30 1820.88 o 4 3 -1 77711.90 51679.10 2011.60 o 4 3 3 196212.00 234130.00 4796.90 o 4 4 -6 21406.70 24135.60 4105.97 o 4 4 -4 23225.40 26917.30 2173.54 o 4 4 -2 17193.80 20083.60 1399.84 o 4 4 0 15096.60 10540.20 1385.45 o 4 4 2 66366.20 72543.60 2551.39 o 4 4 4 17401.80 22188.80 3163.15 o 4 4 6 176633.00 175402.00 5552.60 o 4 5 -11 15277.50 40602.70 10669.80 o 4 5 -9 19565.60 27183.60 4926.45 o 4 5 -7 53761.10 45820.60 4055.59 o 4 5 -3 1319.87 23480.70 2303.09 o 4 5 -1 142245.00 134587.00 2940.03 o 4 5 1 158372.00 188745.00 3681.34 o 4 5 5 51203.50 47404.00 3839.68 o 4 6 -12 26541.20 25859.30 5210.73 o 4 6 -8 98614.30 88582.50 3922.44 o 4 6 -6 33107.40 31455.10 2655.75 o 4 6 -2 45211.20 48091.30 2990.41 o 4 6 0 553.14 20684.60 6801.30 o 4 7 -9 24908.80 21987.30 2688.13 o 4 7 7 18285.90 9072.00 2252.71 o 4 8 -8 21196.30 22008.90 3429.44 o 4 8 -6 12560.60 14962.90 3897.25 o 4 8 -2 22992.80 26107.60 3530.20 o 4 8 0 23138.70 25711.80 4577.38 o 4 8 6 23240.20 14739.80 2677.34 o 4 8 8 11140.00 14523.80 2385.85 o 4 8 10 20133.90 17661.80 3191.93 o 4 9 -5 18659.20 11645.00 2882.46 o 4 9 -1 17827.10 29673.80 3976.42 o 4 9 1 38037.70 35629.50 3713.73 o 5 1 -4 195895.00 188094.00 4325.48 o 5 1 -2 52124.70 50840.60 1137.15 o 5 1 0 548430.00 548617.00 6729.33 o 5 2 -5 191052.00 201229.00 4134.76 o 5 2 -3 133819.00 103200.00 2932.84 o 5 2 -1 66629.80 53435.20 1874.86 o 5 2 1 29084.20 42042.10 2562.18 o 5 3 -8 34211.30 33243.60 3461.83 o 5 3 -6 30177.10 24056.50 2724.12 o 5 3 0 133971.00 141946.00 2382.25 o 5 3 2 31833.10 43096.50 2882.46 o 5 4 -9 98951.30 75516.00 4379.46 o 5 4 -5 130695.00 130952.00 3472.62 o 5 4 -3 52245.00 46022.10 1946.83 o 5 4 -1 15904.80 15121.20 1561.78 o 5 4 3 30649.80 43996.10 3116.36 o 5 4 5 15643.60 17330.70 2983.22 o 5 5 -4 40945.50 40750.20 2821.28 o 5 5 0 66007.40 60283.30 2803.29 o 5 5 2 178471.00 166380.00 3573.38 o 5 5 4 23145.50 31962.50 5595.78 o 5 6 -11 49119.80 46518.70 5520.21 o 5 6 -9 55101.20 48354.00 3994.42 o 5 6 -5 62229.60 69531.60 3235.12 o 5 6 -3 130037.00 105406.00 3119.96 o 5 6 -1 67714.30 65504.80 3033.60 o 5 6 3 11784.60 28515.10 4087.98 o 5 6 5 127495.00 108382.00 3771.30 o 5 6 7 118350.00 109800.00 4915.65 o 5 6 9 18327.30 25812.60 4606.17 o 5 7 -10 34848.40 31440.70 3594.97 o 5 7 -8 35994.30 46274.00 3800.09 o 5 7 -4 13599.80 13757.30 2641.35 o 5 7 -2 19487.80 18241.20 2950.83 o 5 7 0 20268.80 20188.00 2346.27 o 5 7 6 20871.10 19619.40 2472.22 o 5 7 10 25217.60 24272.40 5822.49 o 5 8 -5 38091.10 31966.10 2814.08 o 5 8 3 17707.40 16215.20 2742.11 o 5 9 -12 10796.80 10741.70 3551.79 o 5 10 -11 12777.20 14110.00 3789.30 o 5 10 -9 13076.80 15135.60 4343.48 o 5 10 -5 20222.60 24110.40 3980.02 o 5 10 -3 27237.60 42787.00 6858.88 o 5 10 7 22172.80 15664.60 3656.15 o 5 10 9 11884.00 13804.10 3101.97 o 5 10 13 18724.60 13876.10 2925.64 o 5 11 10 15255.10 11522.60 3774.90 o 6 0 -4 610014.00 658316.00 14858.50 o 6 0 -2 57055.30 33661.00 1295.49 o 6 0 0 7577.23 14376.30 1385.45 o 6 0 2 28237.20 25693.80 3080.38 o 6 1 -5 230785.00 265855.00 5901.66 o 6 1 -3 9916.83 7920.46 1018.40 o 6 1 -1 234428.00 207573.00 2483.01 o 6 1 1 479275.00 649812.00 16751.40 o 6 1 3 10698.40 22861.70 4120.37 o 6 2 -8 18050.30 33902.20 4642.16 o 6 2 -4 14786.30 16096.40 2112.36 o 6 2 2 46304.70 67045.00 3666.95 o 6 2 4 97530.90 100213.00 7348.29 o 6 3 -9 168662.00 183480.00 8075.20 o 6 3 -7 288284.00 271350.00 5646.16 o 6 3 -5 65770.30 70852.30 3037.20 o 6 3 -3 88193.10 104513.00 2598.17 o 6 3 -1 601869.00 566732.00 8032.01 o 6 3 1 201401.00 211571.00 3627.36 o 6 3 5 76458.20 90108.30 7441.85 o 6 4 -10 29723.90 25085.60 6696.94 o 6 4 -8 20739.90 28032.90 6848.08 o 6 4 -6 125466.00 111944.00 4354.27 o 6 4 -4 376197.00 343862.00 4494.62 o 6 4 -2 135434.00 100001.00 2317.48 o 6 4 0 18464.30 20547.80 1691.33 o 6 4 2 45674.70 49818.60 2662.94 o 6 4 4 61366.50 73079.80 3782.10 o 6 4 6 81267.70 90043.50 7733.33 o 6 5 -11 21355.20 23106.40 6095.98 o 6 5 -9 27034.40 26705.00 5847.68 o 6 5 -5 18187.10 11803.30 2396.65 o 6 5 -3 36898.90 33682.60 2569.38 o 6 5 1 66275.60 71741.10 3299.89 o 6 5 3 53986.30 54424.80 4120.37 o 6 5 5 36207.00 44417.20 4649.36 o 6 6 -12 9479.07 20965.30 5171.15 o 6 6 -8 17087.40 30282.00 4037.60 o 6 6 -6 10546.60 20853.70 3735.32 o 6 6 -4 7613.87 20098.00 4663.75 o 6 6 0 22910.90 25053.30 2515.40 o 6 6 4 17605.30 21879.30 3296.29 o 6 6 6 71825.10 65166.60 4422.65 o 6 7 -7 17819.30 13512.60 2716.92 o 6 7 -5 5945.40 11083.60 3558.99 o 6 7 -1 14961.30 25413.10 2976.02 o 6 8 -14 42035.50 44733.90 3713.73 o 6 8 -12 49106.70 47868.20 4357.87 o 6 8 -6 47111.50 44082.50 3742.52 o 6 8 -4 47211.50 40383.20 3983.62 o 6 8 -2 23799.80 28594.30 3699.33 o 6 8 2 8046.51 14574.20 3998.01 o 6 8 4 70879.70 78333.70 3821.68 o 6 8 6 52319.80 44219.30 2659.35 o 6 8 10 18364.10 19011.30 3109.17 o 6 9 -9 18397.60 20080.00 2904.05 o 6 9 1 22602.80 31350.80 3756.91 o 6 9 3 19470.60 17812.90 3465.43 o 6 9 9 23160.80 19608.60 2918.44 o 6 11 3 9025.84 20774.60 6599.78 o 7 1 -6 67174.40 84552.10 3846.87 o 7 1 -4 210073.00 181328.00 3487.02 o 7 1 -2 67329.60 57152.50 1158.74 o 7 1 4 9821.63 43244.00 10144.40 o 7 2 -9 75878.40 48300.00 4509.01 o 7 2 -7 105790.00 119188.00 4994.82 o 7 2 -5 110942.00 97607.70 3407.85 o 7 2 1 87818.50 137962.00 6103.18 o 7 3 -10 33542.00 36507.50 5462.63 o 7 3 -8 64103.60 80291.40 4609.77 o 7 3 -6 9910.81 12235.10 2702.53 o 7 3 -4 68295.60 69621.60 2612.56 o 7 3 -2 39824.10 41185.70 2652.15 o 7 3 0 145430.00 154134.00 4073.58 o 7 3 2 128737.00 143669.00 4023.20 o 7 4 -11 57750.60 82004.30 8244.33 o 7 4 -3 10655.00 14369.10 2968.82 o 7 4 -1 35815.80 37151.70 2047.59 o 7 4 1 39377.30 51538.80 2623.36 o 7 4 3 95742.40 102235.00 4030.40 o 7 5 -10 73350.40 78175.40 6686.15 o 7 5 -8 28924.10 27493.10 3519.40 o 7 5 -4 42916.70 45503.90 2853.67 o 7 5 2 14.14 7243.93 2205.93 o 7 5 4 16436.70 26240.80 5063.19 o 7 6 -13 27120.70 32923.30 5480.63 o 7 6 -7 29784.90 32675.00 2519.00 o 7 6 -5 71056.70 55925.40 2519.00 o 7 6 -3 16427.80 12116.40 2083.57 o 7 6 1 10020.60 19515.10 3497.81 o 7 6 3 23162.00 24797.80 3843.28 o 7 6 5 29566.20 18061.20 2216.72 o 7 7 -6 26098.30 22469.50 2803.29 o 7 7 -4 68694.80 51186.10 2875.26 o 7 7 0 117414.00 129495.00 3515.81 o 7 7 2 70772.60 65461.60 3083.98 o 7 8 3 11022.90 22250.00 6160.76 o 7 9 -6 17821.80 16312.30 2709.73 o 7 9 2 18925.70 47940.20 13703.40 o 7 9 4 17540.90 20299.50 5480.63 o 7 10 3 13281.20 19673.40 5156.75 o 7 10 5 5686.26 14883.70 4159.95 o 7 11 0 14479.60 39677.90 9968.05 o 8 0 -6 81155.10 94653.30 5912.45 o 8 0 -2 42838.00 30771.40 1684.13 o 8 0 0 108431.00 121812.00 2770.90 o 8 0 2 13220.00 14315.10 3566.19 o 8 1 -7 65119.60 63219.70 4041.20 o 8 1 -5 39323.90 60182.50 3181.14 o 8 1 -3 59684.10 65699.10 1788.49 o 8 1 -1 12729.30 23801.00 1201.92 o 8 1 3 42276.00 33384.00 4440.64 o 8 2 -8 13743.60 29465.10 4483.82 o 8 2 -2 96760.60 87466.90 2814.08 o 8 2 0 31106.40 39037.30 2162.74 o 8 2 2 22956.10 47335.60 3818.09 o 8 2 4 44046.70 48731.90 7423.86 o 8 3 -7 113735.00 73418.10 3882.86 o 8 3 -3 82036.00 62712.30 2637.75 o 8 3 -1 66670.20 54162.10 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