#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180851 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018254.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_2018254_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 101.5(2) _cell_angle_gamma 90 _cell_length_a 18.604(4) _cell_length_b 6.583(2) _cell_length_c 20.295(11) _exptl_crystal_F_000 2720 _reflns_d_resolution_high 0.5253 _cod_data_source_file lg3063I_2.52GPasup4.hkl _cod_data_source_block I_2.52GPa #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 826.05 _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 66834.90 67455.70 836.30 o 0 2 0 60983.20 42153.10 1232.21 o 0 2 2 52682.90 64542.00 1192.17 o 0 2 4 170868.00 174088.00 3872.34 o 0 3 1 22424.30 19099.20 1212.19 o 0 3 3 218796.00 228150.00 3302.94 o 0 3 5 28766.20 33202.90 2206.41 o 0 4 0 378977.00 378050.00 5765.14 o 0 4 2 113960.00 110176.00 2215.31 o 0 4 4 13916.60 18178.40 1723.76 o 0 4 6 29319.70 30576.10 2595.65 o 0 4 8 66619.20 57457.90 4294.94 o 0 5 3 43151.50 41365.80 2326.52 o 0 5 5 264100.00 260417.00 4948.85 o 0 5 7 88747.20 92867.20 4072.52 o 0 6 0 49638.30 30858.60 3732.22 o 0 6 2 25202.50 28129.50 2913.71 o 0 6 6 35512.60 36434.70 2473.32 o 0 6 10 30170.30 27335.50 4893.25 o 0 7 3 80108.90 68921.40 2502.23 o 0 7 5 48915.30 55155.80 2573.40 o 0 7 7 23851.20 22709.10 2731.32 o 0 7 11 16054.70 19973.40 3990.22 o 0 8 6 16247.50 13318.50 4319.40 o 0 8 8 12631.90 21387.90 6659.27 o 0 8 10 42662.20 34417.30 3632.13 o 0 8 12 21508.60 17193.10 5362.56 o 0 9 5 25834.20 24105.90 3405.26 o 0 9 7 22660.80 28365.30 6679.29 o 0 9 13 16756.20 12035.20 3696.63 o 0 10 14 7366.01 14682.00 4145.92 o 0 11 7 16116.10 31997.40 6141.03 o 0 12 10 14657.80 17364.40 5015.58 o 1 1 -2 10583.20 6310.07 760.68 o 1 1 0 230.57 1986.21 409.25 o 1 2 -5 28229.30 16158.80 2077.41 o 1 2 -3 584203.00 549823.00 5344.76 o 1 2 -1 533109.00 512043.00 4484.00 o 1 2 1 90812.90 93223.10 1363.44 o 1 2 3 128636.00 171001.00 2293.15 o 1 3 -6 234847.00 255788.00 4646.36 o 1 3 -4 115037.00 128750.00 3022.69 o 1 3 -2 8499.90 12609.00 1897.25 o 1 3 0 5896.97 10569.40 1218.86 o 1 3 2 67389.70 45629.60 1766.02 o 1 3 4 88030.00 86005.50 2724.65 o 1 4 -7 101191.00 115674.00 3727.77 o 1 4 -5 47306.40 54168.30 2386.57 o 1 4 -3 174458.00 168737.00 2542.27 o 1 4 -1 65299.10 61621.60 1694.84 o 1 4 1 77780.70 78220.80 1770.47 o 1 4 3 73053.00 68354.30 1768.24 o 1 4 5 26800.20 30329.30 2064.06 o 1 4 7 35115.60 34739.90 2764.69 o 1 5 -6 115011.00 123575.00 3400.81 o 1 5 -4 46840.40 55491.70 3165.04 o 1 5 0 15981.20 15251.40 1897.25 o 1 5 4 25044.30 51828.40 2746.89 o 1 5 6 28384.80 32840.40 2815.84 o 1 5 8 55364.20 48074.00 4197.07 o 1 6 -11 43708.50 45860.90 4412.82 o 1 6 -9 17675.60 22871.50 3049.38 o 1 6 -3 5907.89 22415.50 2838.08 o 1 6 -1 47676.00 41201.20 2691.29 o 1 6 1 91250.90 84215.10 3507.57 o 1 6 3 69353.60 78356.50 3320.74 o 1 6 7 24560.30 27286.50 2742.44 o 1 6 9 107189.00 86950.80 4381.68 o 1 7 -10 15006.70 11737.10 3509.79 o 1 7 -8 30103.70 31921.80 2395.47 o 1 7 -6 39278.40 41641.60 2871.45 o 1 7 -4 9508.82 16330.10 3160.59 o 1 7 2 27568.00 30763.00 1988.44 o 1 7 4 109176.00 98314.30 2706.86 o 1 7 6 10781.60 24624.20 5609.44 o 1 7 8 56389.90 53396.50 3460.86 o 1 7 10 46615.70 39797.70 3770.03 o 1 9 -14 26869.00 11870.60 3625.45 o 1 9 -8 11413.20 28258.50 4455.08 o 1 9 -6 25362.50 23227.40 3102.77 o 1 9 2 22088.70 27540.10 3084.97 o 1 9 4 24374.80 27589.00 4085.86 o 1 9 10 18890.10 14842.10 4915.49 o 1 10 -1 13838.00 24497.40 7195.30 o 1 10 1 31761.00 33140.60 3007.12 o 1 10 7 13664.50 21439.10 5531.60 o 1 10 9 17935.50 15462.70 4895.47 o 2 0 0 76521.00 61210.10 869.66 o 2 1 -3 8376.17 6803.84 816.28 o 2 1 1 39547.50 63997.00 1154.36 o 2 2 -4 88504.40 106444.00 2615.66 o 2 2 -2 100770.00 107918.00 1425.72 o 2 2 0 117125.00 108374.00 1423.49 o 2 2 2 26929.60 29964.50 905.25 o 2 3 -7 63307.10 60832.00 3411.93 o 2 3 -5 24685.40 36468.10 2186.39 o 2 3 3 48803.90 51626.00 2039.60 o 2 3 5 403234.00 362837.00 6238.89 o 2 4 -8 13684.50 21081.00 3347.43 o 2 4 -2 8404.19 10665.10 2186.39 o 2 4 0 55534.30 53674.50 1630.34 o 2 4 4 11554.20 14777.60 1828.30 o 2 5 -7 20793.20 20298.10 3701.08 o 2 5 -1 89600.40 86893.00 2515.58 o 2 5 3 15227.80 33120.60 2431.06 o 2 5 7 48956.10 58327.50 3738.89 o 2 6 -8 8470.01 24290.50 7304.29 o 2 6 -6 22831.90 31581.50 2933.73 o 2 6 -4 23929.80 23759.00 3147.25 o 2 6 -2 26595.40 43107.30 2704.63 o 2 6 0 20636.70 31043.20 2391.02 o 2 6 2 953.75 20226.90 3725.54 o 2 6 4 53606.00 47424.50 2677.94 o 2 7 -9 19303.00 23452.00 3454.19 o 2 7 -5 11550.20 12724.70 3790.04 o 2 8 -8 18271.70 21436.90 3271.80 o 2 8 -6 30756.40 30069.00 2815.84 o 2 8 -2 44317.10 46063.30 3024.92 o 2 8 0 99406.20 89837.80 3289.60 o 2 8 8 3660.68 12155.30 3558.73 o 2 8 10 12647.00 13841.20 3509.79 o 2 9 -1 4383.18 18509.80 5084.53 o 2 10 -8 11822.20 17322.10 4866.56 o 2 10 -6 11461.60 19157.10 6241.12 o 2 10 2 12816.60 16721.60 5360.33 o 3 1 -4 35560.60 35914.20 1341.20 o 3 1 -2 45482.40 35313.70 1181.05 o 3 1 0 21360.10 18974.70 578.29 o 3 1 2 210134.00 165483.00 3972.43 o 3 2 -5 141571.00 158857.00 3298.50 o 3 2 -3 200253.00 227102.00 2744.67 o 3 2 -1 47083.80 73514.40 1089.86 o 3 2 3 10324.20 11496.90 3812.29 o 3 3 -6 11894.30 31841.70 2591.20 o 3 3 -4 21160.40 24786.50 1783.81 o 3 3 2 97089.00 94399.70 2520.02 o 3 4 -9 84118.80 78736.80 3905.70 o 3 4 -7 15759.30 13512.00 3543.16 o 3 4 -5 158228.00 159111.00 2989.33 o 3 4 -3 90839.80 84595.40 2115.22 o 3 4 -1 28933.40 31666.00 1414.59 o 3 4 1 109525.00 100914.00 2015.13 o 3 4 3 42897.20 39853.30 1732.66 o 3 4 5 1762.69 11416.80 2915.93 o 3 5 -6 16449.30 18191.80 2217.53 o 3 5 -4 18867.90 22302.10 2282.03 o 3 5 -2 12234.30 10705.10 3567.62 o 3 5 0 17455.40 15994.30 4508.46 o 3 5 2 42767.70 56617.10 2466.64 o 3 5 4 9160.20 16499.10 2786.93 o 3 5 8 34628.50 30311.50 4019.14 o 3 6 -11 11606.00 17219.80 3318.51 o 3 6 -9 24028.20 34159.30 3941.29 o 3 6 -3 18010.00 20769.60 4228.21 o 3 6 -1 20431.60 43834.60 3238.44 o 3 6 3 26770.00 24137.10 2513.35 o 3 7 -4 19032.30 22115.30 2428.83 o 3 7 -2 71096.80 63512.20 2615.66 o 3 7 2 73009.60 71526.00 2684.61 o 3 7 4 14733.90 24550.80 2775.81 o 3 7 8 16025.40 21218.90 3645.47 o 3 8 -5 9436.88 24853.30 3905.70 o 3 9 0 17129.30 19146.00 3600.99 o 3 9 2 14880.00 26494.70 3580.97 o 3 9 8 16243.20 15375.90 3271.80 o 3 9 10 9135.19 11323.40 3634.35 o 3 10 -9 13207.20 23825.70 5206.86 o 3 10 1 5200.85 17933.80 5965.32 o 3 11 -6 8032.91 22604.60 6296.72 o 4 0 -2 3240.60 4359.44 524.91 o 4 0 0 11388.90 18605.50 613.88 o 4 1 -3 66902.00 89459.70 2282.03 o 4 1 1 12590.20 15785.20 1034.26 o 4 2 -6 76444.90 89277.30 2657.92 o 4 2 -4 27131.40 34846.60 2184.17 o 4 2 -2 48815.10 55738.60 1316.73 o 4 2 0 6342.44 3954.64 613.88 o 4 2 2 15638.50 20084.60 1363.44 o 4 3 -5 8232.50 14081.40 2733.55 o 4 3 -3 39391.60 43983.60 1674.83 o 4 3 -1 81532.40 51892.90 1734.88 o 4 3 3 189049.00 186880.00 3169.49 o 4 3 5 367974.00 339921.00 12115.20 o 4 4 -8 15659.30 17402.20 2846.98 o 4 4 -6 12132.30 19844.40 2161.93 o 4 4 -4 39135.20 40402.70 2006.23 o 4 4 -2 24359.90 21944.00 1390.13 o 4 4 0 22342.50 20887.50 1565.84 o 4 4 2 53683.30 64986.80 2139.68 o 4 4 4 17659.70 20538.30 2491.11 o 4 4 6 177986.00 186113.00 4561.84 o 4 5 -9 13634.30 23432.00 3480.88 o 4 5 -7 59949.10 71239.00 3087.20 o 4 5 -5 11484.30 12644.60 3661.04 o 4 5 -1 131281.00 158423.00 3116.11 o 4 5 1 158094.00 161597.00 3289.60 o 4 5 5 63376.90 56290.20 2987.11 o 4 6 -12 41434.30 33169.60 3456.41 o 4 6 -8 87721.40 79163.90 2955.97 o 4 6 -6 43973.30 41463.60 2835.86 o 4 6 -2 24942.70 17524.50 3565.40 o 4 6 6 14545.70 15333.70 2575.63 o 4 7 -9 45026.70 35689.60 2635.68 o 4 7 -3 15263.20 18643.30 4830.97 o 4 7 1 24779.30 28033.90 2371.00 o 4 8 -8 33275.00 30860.80 3276.25 o 4 8 -6 20051.00 23303.00 3594.31 o 4 8 -4 12661.00 23690.00 4294.94 o 4 8 -2 28746.50 30264.70 3698.85 o 4 8 0 27440.70 28854.60 3178.39 o 4 8 6 28634.80 20702.90 2513.35 o 4 8 8 7136.98 15903.10 3632.13 o 4 8 10 22480.30 17662.40 3574.30 o 4 9 -5 18684.20 16290.10 3623.23 o 4 9 1 31561.50 29653.10 2849.21 o 4 11 -1 20200.10 21103.30 5725.10 o 5 1 -4 216898.00 207178.00 3107.21 o 5 1 -2 49319.40 59960.10 1436.84 o 5 1 0 572167.00 547292.00 6439.07 o 5 1 2 643436.00 655938.00 11036.50 o 5 2 -5 206724.00 255425.00 4606.33 o 5 2 -3 162984.00 138790.00 2319.85 o 5 2 -1 57124.90 46310.20 947.51 o 5 2 1 33907.00 32353.30 1303.38 o 5 3 -8 39821.90 41830.60 2544.49 o 5 3 -6 21680.10 24470.70 2873.67 o 5 3 0 98315.60 98372.10 1761.57 o 5 3 2 10683.50 16165.50 1783.81 o 5 3 4 9137.07 7651.26 1730.43 o 5 4 -9 84833.90 87320.00 4090.31 o 5 4 -7 11825.30 15422.60 3007.12 o 5 4 -5 87387.20 99019.40 2782.48 o 5 4 -3 16338.70 14666.40 1450.18 o 5 4 3 40271.00 54050.40 1921.71 o 5 5 -10 9581.58 42251.00 4490.67 o 5 5 -8 20286.40 24481.80 3752.23 o 5 5 -6 12793.60 26528.10 7953.76 o 5 5 -4 51641.30 50987.70 2299.83 o 5 5 0 100797.00 97191.10 2784.70 o 5 5 2 222546.00 214863.00 3827.86 o 5 5 4 21758.60 25980.90 2364.33 o 5 5 8 46910.80 33278.50 5607.22 o 5 6 -11 49389.60 58625.60 3923.50 o 5 6 -9 76852.00 83948.10 3669.94 o 5 6 -5 83066.90 77495.70 2987.11 o 5 6 -3 169644.00 148068.00 3116.11 o 5 6 -1 55617.70 47380.00 2838.08 o 5 6 1 15433.20 24161.50 2671.27 o 5 6 5 114802.00 98647.90 2922.60 o 5 6 7 129832.00 100596.00 3225.10 o 5 6 9 16141.30 15874.10 3965.76 o 5 7 -10 34075.20 30645.10 3044.94 o 5 7 -8 41488.80 43307.50 2962.64 o 5 7 -4 14145.20 18240.70 3465.31 o 5 7 -2 20175.00 22239.80 2793.60 o 5 7 0 6441.46 15989.80 5251.35 o 5 7 6 34586.70 30573.90 2346.54 o 5 7 8 21941.50 17769.20 4488.44 o 5 8 -1 16717.10 17967.10 3612.11 o 5 8 3 23140.30 22488.90 2947.07 o 5 9 -8 15440.40 19621.90 3652.14 o 5 10 -11 19003.40 27035.20 4633.02 o 5 10 -9 18647.60 17813.70 3903.48 o 5 10 -5 31172.70 31454.70 3532.04 o 5 10 -3 33405.40 37259.90 3409.71 o 5 10 7 31591.40 23892.40 3776.70 o 5 10 9 14841.50 12417.70 4072.52 o 5 11 -8 12710.90 22446.70 7293.17 o 6 0 0 8659.63 11292.30 796.27 o 6 1 -5 213220.00 245136.00 3727.77 o 6 1 -3 12301.10 10502.70 1343.42 o 6 1 -1 201181.00 172585.00 3036.04 o 6 1 1 447507.00 508978.00 6372.35 o 6 2 -8 18573.40 21238.90 3605.44 o 6 2 -2 2778.75 3509.79 520.46 o 6 2 2 46134.40 53160.70 2591.20 o 6 2 4 53261.30 49964.50 5994.23 o 6 3 -9 223096.00 219500.00 5845.21 o 6 3 -7 374250.00 375766.00 6434.62 o 6 3 -5 66134.20 75963.30 2720.20 o 6 3 -3 84232.60 62551.30 2159.70 o 6 3 -1 695376.00 682353.00 5880.80 o 6 3 1 231632.00 215034.00 3209.53 o 6 3 5 69706.30 61279.10 5867.45 o 6 4 -10 22979.10 38578.80 3629.90 o 6 4 -8 18214.90 24312.80 3605.44 o 6 4 -6 144027.00 144449.00 3347.43 o 6 4 -4 389108.00 341874.00 4428.39 o 6 4 -2 143462.00 133401.00 2408.81 o 6 4 0 15949.20 20436.00 1532.48 o 6 4 2 33367.60 32064.10 1888.35 o 6 4 4 76448.80 89026.00 2867.00 o 6 4 6 85559.50 95020.20 8334.09 o 6 5 -11 31815.20 59059.30 4339.42 o 6 5 -7 33173.50 28916.90 2322.07 o 6 5 -5 5828.83 19401.70 6390.14 o 6 5 -3 53761.30 52831.50 2342.09 o 6 5 1 40991.50 39401.80 2199.74 o 6 5 3 51288.60 60126.90 2666.82 o 6 5 5 35153.70 31579.30 3129.46 o 6 5 7 3091.96 19432.90 6301.17 o 6 6 -8 17644.90 17179.80 2615.66 o 6 6 0 15361.80 21637.10 3763.35 o 6 6 6 28515.80 30758.50 2428.83 o 6 7 -11 4682.03 21835.00 5387.02 o 6 7 -7 23477.30 22615.70 2540.04 o 6 7 -1 23057.40 24835.50 3242.89 o 6 7 1 9881.32 20153.50 2791.38 o 6 7 3 20715.60 22693.60 2789.15 o 6 8 -14 67085.60 60040.20 3943.51 o 6 8 -12 63756.80 72558.00 4826.52 o 6 8 -6 60052.50 45367.10 2786.93 o 6 8 -4 50734.50 43176.30 2626.79 o 6 8 -2 29307.30 31623.70 3147.25 o 6 8 4 90842.50 89548.70 3131.68 o 6 8 6 71048.10 60983.20 2795.82 o 6 8 10 18582.20 11421.30 3354.10 o 6 9 -11 26436.00 33683.40 6741.56 o 6 9 1 15798.00 18498.70 3605.44 o 6 9 3 13169.60 21710.50 5435.96 o 6 9 9 23813.20 19339.50 3474.21 o 6 11 3 21056.60 25358.20 5160.15 o 6 12 6 14687.30 19383.90 6176.62 o 7 1 -6 73533.10 89032.70 2644.58 o 7 1 -4 225228.00 177956.00 3042.71 o 7 1 -2 57461.40 51265.70 1163.26 o 7 2 -7 106865.00 124709.00 3580.97 o 7 2 -5 106676.00 108590.00 2989.33 o 7 2 1 74327.00 79748.90 3100.54 o 7 3 -10 18235.60 11790.50 3349.65 o 7 3 -8 49180.00 63054.00 3565.40 o 7 3 -4 73853.80 82082.00 1986.21 o 7 3 -2 33070.20 30037.90 1508.01 o 7 3 0 141338.00 138379.00 2419.93 o 7 3 2 102629.00 99662.10 2989.33 o 7 4 -11 70285.80 73908.10 4991.11 o 7 4 -3 4916.35 8494.24 1946.18 o 7 4 -1 51757.70 55162.50 1732.66 o 7 4 1 49393.40 54441.90 1803.83 o 7 4 3 80646.20 77473.50 2700.18 o 7 4 5 38172.80 54784.40 3420.83 o 7 5 -10 104348.00 127614.00 5238.00 o 7 5 -8 33214.00 27809.20 3629.90 o 7 5 -4 36775.30 37208.70 2495.56 o 7 5 -2 5172.15 25765.20 4105.88 o 7 5 0 12860.40 28525.40 2181.94 o 7 5 4 22653.00 20589.50 2686.84 o 7 6 -13 23915.30 38650.00 5028.93 o 7 6 -7 23122.00 22673.50 2551.16 o 7 6 -5 104088.00 87618.10 3229.54 o 7 6 -3 23679.80 23714.50 1959.52 o 7 6 1 16508.60 22306.50 2004.01 o 7 6 3 26914.30 32695.80 2233.10 o 7 6 5 35814.80 23852.40 2633.46 o 7 7 -12 395.98 12471.10 4117.00 o 7 7 -6 21974.70 20396.00 2686.84 o 7 7 -4 62864.20 51241.20 2655.70 o 7 7 0 123918.00 119482.00 2867.00 o 7 7 2 46681.80 53972.50 2649.03 o 7 7 10 13351.10 11688.20 3271.80 o 7 9 -6 30745.40 25124.60 2824.74 o 7 9 -4 14095.20 18730.00 3429.72 o 7 9 0 25855.90 31901.80 3756.68 o 7 9 2 34935.80 36230.10 3269.58 o 7 9 4 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