#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180851 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018256.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_2018256_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 101.4(2) _cell_angle_gamma 90 _cell_length_a 18.344(4) _cell_length_b 6.473(3) _cell_length_c 19.620(10) _exptl_crystal_F_000 2720 _reflns_d_resolution_high 0.5253 _cod_data_source_file lg3063I_5.05GPasup6.hkl _cod_data_source_block I_5.05GPa #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 840.94 _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 54535.50 60225.00 1063.13 o 0 2 0 121491.00 104273.00 2586.00 o 0 2 2 89309.60 114531.00 2212.47 o 0 2 4 185231.00 198001.00 4166.33 o 0 3 3 304419.00 361293.00 5660.46 o 0 3 5 57147.70 73212.50 3936.46 o 0 4 0 283879.00 296068.00 5746.66 o 0 4 2 117264.00 99388.50 2902.06 o 0 4 4 7194.07 16952.70 3131.93 o 0 4 6 8578.25 31118.20 9367.06 o 0 4 8 67619.40 42036.80 6005.26 o 0 5 3 35447.20 47122.60 4683.53 o 0 5 5 174876.00 143149.00 4913.40 o 0 5 7 90869.70 106457.00 6350.06 o 0 6 0 125534.00 122232.00 6924.73 o 0 6 2 48237.30 69936.90 4626.06 o 0 6 6 66764.10 64104.00 4999.60 o 0 6 8 32675.10 43186.20 5114.53 o 0 7 3 94606.10 88498.60 4654.80 o 0 7 5 110239.00 114445.00 5574.26 o 0 7 7 46618.70 40399.00 5631.73 o 0 7 11 45882.50 36606.20 10257.80 o 0 8 10 66527.90 41577.10 5689.20 o 0 10 10 7854.75 31894.00 10602.60 o 1 1 -2 5437.50 6321.33 1149.33 o 1 2 -3 512736.00 461084.00 5200.73 o 1 2 -1 555491.00 544640.00 5430.60 o 1 2 1 89929.40 95825.60 1724.00 o 1 2 3 105986.00 138610.00 2873.33 o 1 3 -6 163998.00 215758.00 5717.93 o 1 3 -4 68747.20 56144.90 3160.66 o 1 3 2 50259.60 50800.50 3448.00 o 1 3 4 102791.00 113870.00 4051.40 o 1 4 -7 151562.00 169182.00 5832.86 o 1 4 -5 50051.40 55656.40 3390.53 o 1 4 -3 233329.00 237395.00 3936.46 o 1 4 -1 117244.00 109905.00 2815.86 o 1 4 1 42929.50 49823.60 2413.60 o 1 4 3 79831.50 79074.10 3218.13 o 1 4 5 42722.00 39307.20 3160.67 o 1 4 7 40368.60 29940.10 3792.80 o 1 5 -6 178307.00 182801.00 5459.33 o 1 5 -4 63882.40 60713.50 4568.60 o 1 5 0 14211.60 28446.00 9223.39 o 1 5 4 74263.60 78470.70 4453.66 o 1 5 6 47267.60 50082.20 4827.20 o 1 5 8 34189.40 50254.60 6292.60 o 1 6 -3 23996.00 40341.60 11062.30 o 1 6 -1 45558.50 66374.00 5057.06 o 1 6 1 103748.00 107721.00 4539.86 o 1 6 3 93945.80 71229.90 5401.86 o 1 6 7 31026.80 40370.30 4884.66 o 1 6 9 166049.00 144270.00 6694.86 o 1 7 -8 13291.50 44191.80 14050.60 o 1 7 -6 28004.50 44737.80 14309.20 o 1 7 4 86009.50 98957.50 4999.60 o 1 7 8 59032.60 71344.80 6465.00 o 1 7 10 45515.90 27785.10 7183.33 o 1 9 -6 48390.00 86889.50 25112.90 o 1 9 2 50785.50 62466.20 9079.73 o 1 9 4 50733.20 57610.30 8418.86 o 1 9 10 22464.00 45197.50 13361.00 o 2 0 0 79594.70 68442.80 1120.60 o 2 1 -3 6868.40 6465.00 1034.40 o 2 1 1 49399.50 67580.80 1838.93 o 2 2 -4 91227.70 103641.00 2787.13 o 2 2 -2 110228.00 122002.00 1896.40 o 2 2 0 83669.90 78614.40 1494.13 o 2 2 2 23660.00 30917.00 1465.40 o 2 3 -7 31049.40 27785.10 3562.93 o 2 3 -5 37974.60 42669.00 3448.00 o 2 3 -3 26071.00 49708.60 3333.06 o 2 3 1 9574.57 48243.20 5689.20 o 2 3 3 55572.00 43473.50 3017.00 o 2 3 5 498044.00 514844.00 12240.40 o 2 4 0 87752.20 75453.70 2327.40 o 2 4 4 4077.90 17354.90 5315.66 o 2 5 -7 12030.40 50599.40 9338.33 o 2 5 -3 32089.00 41059.90 4367.46 o 2 5 -1 104607.00 85280.50 3677.86 o 2 5 5 17158.70 35514.40 4855.93 o 2 5 7 66409.10 58472.30 6235.13 o 2 6 4 49134.40 55426.60 4539.86 o 2 7 -7 11885.00 34106.40 8792.39 o 2 8 -6 39238.50 79677.50 16148.10 o 2 8 -2 60747.70 57150.60 6321.33 o 2 8 0 118238.00 91285.80 5344.40 o 3 1 -4 54943.90 52208.40 1810.20 o 3 1 -2 47633.60 31146.90 1609.07 o 3 1 0 22107.90 13475.90 804.53 o 3 1 2 228746.00 245670.00 6034.00 o 3 2 -5 107858.00 110882.00 4999.60 o 3 2 -3 177524.00 184841.00 2787.13 o 3 2 -1 41946.10 57868.90 1379.20 o 3 3 -6 8218.78 22526.90 4798.46 o 3 3 -4 36309.10 48846.60 2844.60 o 3 3 -2 38069.70 66029.20 3534.20 o 3 3 2 97344.00 90826.00 3017.00 o 3 4 -9 89432.90 79505.10 5689.20 o 3 4 -5 185032.00 174095.00 4166.33 o 3 4 -3 112082.00 119473.00 3246.86 o 3 4 -1 24929.60 25658.90 2298.67 o 3 4 1 120706.00 116801.00 3620.40 o 3 4 3 52102.80 56001.20 3390.53 o 3 4 5 7318.42 26607.10 6177.66 o 3 5 -2 3414.81 32756.00 10257.80 o 3 5 0 26416.10 46835.30 4281.26 o 3 5 2 29203.00 32353.70 5286.93 o 3 5 8 29495.30 44105.60 7556.86 o 3 6 -9 60294.80 71632.20 9079.73 o 3 6 3 62201.50 54363.40 5200.73 o 3 7 -2 120335.00 100107.00 4827.20 o 3 7 2 55721.90 68816.30 4568.60 o 3 7 4 21291.10 35514.40 8332.66 o 3 7 8 10105.80 20458.10 6666.13 o 3 9 2 50202.40 63414.40 16809.00 o 4 0 -2 5809.50 3677.86 488.47 o 4 0 0 9983.05 18906.50 948.20 o 4 1 -3 77241.80 73528.60 1781.47 o 4 1 1 18749.10 24653.20 2241.20 o 4 2 -6 84139.40 81861.20 3534.20 o 4 2 -4 41947.20 45427.40 2298.67 o 4 2 -2 47995.50 53645.10 1580.33 o 4 2 2 17996.30 29049.40 2040.07 o 4 3 -5 9666.92 25745.10 7183.33 o 4 3 -3 39133.00 41318.50 2442.33 o 4 3 -1 81150.80 89734.10 2758.40 o 4 3 1 13575.00 24193.50 2356.13 o 4 3 3 184282.00 208977.00 4999.60 o 4 3 5 366020.00 363994.00 16033.20 o 4 4 -8 14629.20 30083.80 6005.26 o 4 4 -4 51654.80 62178.90 2815.86 o 4 4 -2 23360.50 35801.70 2729.67 o 4 4 0 34941.20 36721.20 2384.87 o 4 4 2 35893.60 46605.40 2643.47 o 4 4 6 177898.00 180388.00 6120.20 o 4 5 -7 51183.90 48559.30 4999.60 o 4 5 -5 17248.00 25658.90 6034.00 o 4 5 -1 111703.00 99532.20 3850.26 o 4 5 1 152499.00 155792.00 4453.66 o 4 5 5 85905.00 110250.00 5315.66 o 4 6 -12 45611.20 38157.80 7786.73 o 4 6 -8 63253.10 58501.00 4626.06 o 4 6 -6 59292.60 43186.20 4108.86 o 4 6 6 23526.50 35198.30 7269.53 o 4 7 -11 10702.10 33014.60 9424.53 o 4 7 -9 50191.50 66057.90 12039.30 o 4 7 -7 18846.40 36175.20 7039.66 o 4 7 1 61510.20 57552.80 4482.40 o 4 7 3 7266.69 27038.10 8907.33 o 4 8 -8 44552.00 53989.90 6579.93 o 4 8 -6 36951.90 29595.30 7959.13 o 5 1 -4 227306.00 200013.00 3850.26 o 5 1 -2 33024.50 35945.40 1350.47 o 5 1 0 630636.00 591475.00 8505.06 o 5 1 2 729928.00 707184.00 13217.30 o 5 2 -7 5950.38 30917.00 8217.73 o 5 2 -5 239370.00 271530.00 5258.20 o 5 2 -3 188651.00 191996.00 3218.13 o 5 2 -1 42488.90 32641.00 1235.53 o 5 2 1 44368.90 50197.10 2356.13 o 5 3 -8 39608.80 51490.10 4137.60 o 5 3 -4 17563.00 26980.60 3045.73 o 5 3 0 49856.40 48645.50 2298.67 o 5 4 -9 52732.30 61345.60 5804.13 o 5 4 -5 33089.70 44335.50 3361.80 o 5 4 3 55068.70 68758.80 3390.53 o 5 5 -8 45313.00 58960.80 6752.33 o 5 5 -6 22317.40 37468.20 5804.13 o 5 5 -4 63479.90 57782.70 3850.26 o 5 5 0 133675.00 144557.00 4080.13 o 5 5 2 274711.00 250842.00 5373.13 o 5 5 4 35978.90 66259.00 6493.73 o 5 6 -11 39317.00 42841.40 5689.20 o 5 6 -9 100339.00 96687.60 6522.46 o 5 6 -5 94917.70 90308.80 4712.26 o 5 6 -3 197805.00 165877.00 4798.46 o 5 6 -1 41217.40 48070.80 4511.13 o 5 6 1 29825.50 40054.20 4310.00 o 5 6 5 106141.00 114100.00 4769.73 o 5 6 7 177927.00 153005.00 7959.13 o 5 7 -8 42818.50 47754.80 6034.00 o 5 7 6 62794.90 49967.20 4511.13 o 5 7 8 47978.80 29566.60 5631.73 o 5 8 -1 39820.50 54593.30 7786.73 o 5 8 3 26234.90 25716.30 8102.80 o 5 8 5 35751.40 44967.60 8677.46 o 5 9 -10 48203.60 39910.60 12010.50 o 5 9 -8 31389.70 29020.60 8562.53 o 5 9 -4 15276.30 43645.90 11637.00 o 6 0 -2 23890.30 17383.70 890.73 o 6 0 0 8092.25 16004.50 1465.40 o 6 1 -5 173012.00 166826.00 3620.40 o 6 1 -3 14487.50 9395.79 1350.47 o 6 1 -1 169399.00 163550.00 3160.66 o 6 1 1 456303.00 481685.00 9999.19 o 6 2 -2 11986.40 11206.00 1465.40 o 6 2 2 55445.40 78097.10 5631.73 o 6 2 4 29456.30 32899.60 8734.93 o 6 3 -9 239232.00 193059.00 6350.06 o 6 3 -7 435226.00 466284.00 8045.33 o 6 3 -5 47453.80 44421.70 2614.73 o 6 3 -3 68997.90 50455.70 2499.80 o 6 3 5 108657.00 102549.00 13820.70 o 6 4 -6 163570.00 159729.00 4539.86 o 6 4 -4 317361.00 277880.00 4798.46 o 6 4 -2 159189.00 156137.00 3275.60 o 6 4 0 8406.99 26951.90 4597.33 o 6 4 2 14832.30 18446.80 2298.67 o 6 4 4 116244.00 144787.00 5660.46 o 6 4 6 96591.40 113928.00 17182.50 o 6 5 -11 37495.50 52898.00 8734.93 o 6 5 -7 74885.50 61546.80 4511.13 o 6 5 -3 73848.90 73356.20 3936.46 o 6 5 1 10242.00 37985.40 10286.50 o 6 5 3 53588.00 49162.70 4022.66 o 6 5 5 35491.70 30198.70 3850.26 o 6 6 -10 13672.20 47668.60 15717.10 o 6 6 -4 13050.10 17613.50 3735.33 o 6 6 -2 10927.90 42611.50 13763.30 o 6 6 2 8228.87 23590.10 7872.93 < 6 6 8 22821.70 29624.00 5775.40 o 6 7 -1 17917.60 34020.20 6522.46 o 6 7 1 33812.10 36089.00 5631.73 o 6 7 3 51808.10 45140.00 5832.86 o 6 7 9 26146.90 23676.30 6896.00 o 6 8 -14 69302.10 73930.80 9912.99 o 6 8 -12 54199.60 81545.10 14021.90 o 6 8 -6 58731.90 57983.80 9108.46 o 6 8 -4 53668.70 48444.40 6034.00 o 6 8 4 108973.00 93670.60 6292.60 o 6 8 6 87430.00 69448.40 6292.60 o 6 8 10 27327.40 22440.70 7068.40 o 7 1 -6 87444.10 79102.80 3333.06 o 7 1 -4 231418.00 167314.00 6896.00 o 7 1 -2 38776.10 28388.50 1206.80 o 7 2 -7 64414.20 56719.60 3620.40 o 7 2 -5 85901.70 93095.90 3879.00 o 7 2 -3 61297.80 65253.40 3246.86 o 7 2 1 65742.10 58587.20 6666.13 o 7 3 -8 16122.40 27641.40 8849.86 o 7 3 -4 74288.10 78614.40 2586.00 o 7 3 -2 24761.40 25170.40 2269.93 o 7 3 0 158645.00 144241.00 2959.53 o 7 3 2 79522.80 90078.90 3534.20 o 7 4 -1 64029.20 68414.00 2844.60 o 7 4 1 63427.30 63299.50 3275.60 o 7 4 3 62993.90 75223.80 5028.33 o 7 4 5 73379.10 69994.40 5401.86 o 7 5 -10 145342.00 155419.00 8102.80 o 7 5 -8 37124.80 58845.80 5746.66 o 7 5 -4 24573.50 28187.40 4568.60 o 7 5 -2 8538.02 34020.20 6005.26 o 7 5 0 40809.90 40887.50 4195.06 o 7 5 4 22942.00 21607.50 4942.13 o 7 6 -5 120535.00 97520.90 4482.40 o 7 6 -3 17866.20 27469.00 5919.06 o 7 6 1 35635.10 34623.60 4999.60 o 7 6 3 34729.00 39278.40 4482.40 o 7 6 5 35056.10 24969.30 3706.60 o 7 7 -4 47526.70 41289.80 5057.06 o 7 7 0 110822.00 103411.00 4568.60 o 7 7 2 26051.90 49507.50 10114.10 o 7 7 6 16958.40 33301.90 7355.73 o 7 9 0 60252.40 67580.80 10286.50 o 7 9 2 75778.40 72522.90 8074.06 o 7 9 10 15989.70 31118.20 9596.93 o 8 0 -6 31646.40 24480.80 4396.20 o 8 0 -4 8254.45 16234.30 3620.40 o 8 0 -2 51784.20 42065.60 1666.53 o 8 0 0 95546.30 117979.00 3246.86 o 8 1 -7 47172.30 46605.40 4022.66 o 8 1 -5 41935.10 64477.60 3476.73 o 8 1 -3 44755.00 41174.80 1666.53 o 8 1 -1 17613.80 16607.90 1953.87 o 8 1 1 12200.20 54622.00 10746.30 o 8 1 3 64126.70 36261.40 9539.46 o 8 2 -4 32686.50 30572.20 4080.13 o 8 2 -2 128902.00 118784.00 4252.53 o 8 2 0 56526.60 61029.60 4769.73 o 8 2 2 28544.70 42439.10 4970.86 o 8 2 4 60343.90 49766.10 6924.73 o 8 3 -7 130849.00 158981.00 5401.86 o 8 3 -3 65632.10 61202.00 2844.60 o 8 3 -1 53102.60 46979.00 2011.33 o 8 3 1 15279.40 16320.50 1407.93 o 8 4 -6 34296.50 49047.80 3965.20 o 8 4 -4 19691.30 32698.50 5919.06 o 8 4 4 15338.30 19711.10 4080.13 o 8 5 -9 72929.30 80826.80 7010.93 o 8 5 -7 30937.90 66747.50 5373.13 o 8 5 -3 45814.30 36232.70 4424.93 o 8 5 -1 114412.00 127202.00 4310.00 o 8 5 3 44450.40 27612.70 3936.46 o 8 6 -10 3807.70 28388.50 7671.80 o 8 6 -2 35841.90 48013.40 5689.20 o 8 6 0 30099.30 28273.60 4884.66 o 8 6 4 23434.40 18331.90 3275.60 o 8 6 6 24358.40 40025.50 11119.80 o 8 7 -9 39650.10 22785.50 7068.40 o 8 7 -1 32912.60 43904.50 8131.53 o 8 7 1 21358.50 28589.70 7614.33 o 8 8 -2 49156.10 45571.00 10775.00 o 9 1 -8 45828.00 47841.00 4281.26 o 9 1 -6 121237.00 99532.20 3620.40 o 9 1 -4 196776.00 177227.00 3103.20 o 9 1 -2 5547.24 8217.73 2212.47 o 9 1 0 26320.60 37554.40 2614.73 o 9 2 -9 33206.90 43042.50 4741.00 o 9 2 -5 81622.00 72408.00 3246.86 o 9 2 -1 9520.43 15659.70 5143.26 o 9 2 1 43648.20 41002.40 4741.00 o 9 3 -10 41172.50 72752.80 9367.06 o 9 3 -4 12994.80 8533.79 2586.00 o 9 3 2 67998.20 76660.50 4654.80 o 9 4 -3 60765.00 78614.40 3792.80 o 9 4 -1 16147.40 41921.90 3131.93 o 9 4 1 81248.70 82435.90 4913.40 o 9 4 3 39974.90 50771.80 3706.60 o 9 4 5 79403.90 64908.60 16234.30 o 9 5 -10 18178.70 55225.40 17584.80 o 9 5 -4 45006.40 33589.20 4195.06 o 9 6 -5 25248.20 23187.80 4539.86 o 9 6 1 120255.00 114129.00 5114.53 o 9 7 -10 27349.80 31376.80 9453.26 o 9 7 -6 69312.00 55972.50 5114.53 o 9 7 2 20210.20 27095.50 7039.66 o 10 0 -4 240577.00 206391.00 4080.13 o 10 0 -2 629059.00 578229.00 8821.13 o 10 0 0 21951.80 33847.80 3706.60 o 10 1 -7 8609.59 16780.30 3333.06 o 10 1 -5 24274.20 26061.10 1810.20 o 10 1 -3 10467.70 9252.13 1925.13 o 10 1 -1 50919.50 53070.40 2643.47 o 10 1 1 20193.80 26607.10 3045.73 o 10 1 3 13366.00 31894.00 6896.00 o 10 2 -8 15717.50 27296.70 4769.73 o 10 2 -4 42052.20 37152.20 2902.06 o 10 2 -2 60355.90 45714.70 3304.33 o 10 2 2 72953.00 96400.30 5488.06 o 10 2 4 64791.10 63759.20 7355.73 o 10 3 -9 8251.34 26147.30 5746.66 o 10 3 -7 17448.80 23130.30 7183.33 o 10 3 -3 47860.30 59621.60 5172.00 o 10 3 1 50595.40 47812.20 3706.60 o 10 3 5 72918.80 66517.60 14223.00 o 10 4 -8 40122.30 53329.00 7786.73 o 10 4 -6 19230.70 22239.60 6206.40 o 10 4 -4 30531.10 33301.90 4080.13 o 10 4 -2 25829.00 38675.00 3620.40 o 10 4 0 26298.00 28532.20 4166.33 o 10 4 2 106904.00 127978.00 6465.00 o 10 4 4 13593.70 18619.20 4080.13 o 10 5 -9 62692.20 63184.60 6350.06 o 10 5 -7 76055.30 66891.20 3936.46 o 10 5 -3 49385.90 53702.60 5488.06 o 10 5 -1 22345.30 27009.30 4310.00 o 10 5 1 27264.70 26492.10 4482.40 o 10 5 3 38240.30 26319.70 3017.00 o 10 6 -4 19044.90 22325.80 5832.86 o 10 6 2 43135.70 37382.00 5976.53 o 10 6 4 60805.40 62983.40 6752.33 o 10 6 8 31280.80 40197.90 9252.13 o 10 7 -9 30918.70 54306.00 15717.10 o 10 7 -3 41583.80 45800.90 5976.53 o 10 7 -1 39827.60 51375.20 5689.20 o 10 7 1 23158.40 47381.20 5430.60 o 10 7 7 67078.00 59075.70 9625.66 o 10 7 9 33567.60 26377.20 4453.66 o 10 8 -8 65158.80 69908.20 20027.10 o 11 1 -8 30345.20 27497.80 4626.06 o 11 1 -6 14555.20 12068.00 1752.73 o 11 1 -4 93776.20 82838.10 2155.00 o 11 1 -2 58667.00 50110.90 1695.27 o 11 1 0 16948.60 17757.20 3160.66 o 11 2 -9 94836.30 101457.00 4970.86 o 11 2 -7 230549.00 228775.00 5804.13 o 11 2 -5 313043.00 281874.00 4884.66 o 11 2 -3 77176.10 66172.80 4051.40 o 11 2 -1 111216.00 109474.00 4626.06 o 11 2 1 528636.00 494500.00 10573.90 o 11 2 3 124418.00 133380.00 8907.33 o 11 3 -10 77059.90 102492.00 6924.73 o 11 3 -8 30482.70 41605.80 5545.53 o 11 3 -4 128329.00 98296.70 4884.66 o 11 3 0 21284.50 40485.20 8189.00 o 11 3 2 6272.65 11838.10 2672.20 o 11 4 -9 11742.10 56604.60 13705.80 o 11 4 -7 87377.40 80913.00 4223.80 o 11 4 -5 112564.00 86717.10 4338.73 o 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