#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:43:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181086 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216661.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_2216661_Fobs loop_ _publ_author_name 'Weil, Matthias' 'St\"oger, Berthold' _publ_section_title ; Ga~2~(TeO~3~)~3~(H~2~O)~3~ ; _journal_coeditor_code MG2042 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i202 _journal_volume 63 _journal_year 2007 _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.5404 _cell_length_b 9.5404 _cell_length_c 20.3472 _exptl_crystal_F_000 1920.00 _reflns_d_resolution_high 0.6202 _cod_data_source_file mg2042Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ga2Te3O9(H2O)3 in R3c mit Habitus korrigiert' _shelx_refln_list_code 4 _shelx_f_calc_maximum 810.71 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' 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 -1 2 0 32031.31 31049.53 1333.71 o 0 3 0 128456.80 137629.92 4955.23 o -2 4 0 191373.09 198980.48 1911.77 o -1 5 0 173792.70 181695.97 2006.67 o -3 6 0 51813.33 54617.21 723.78 o 0 6 0 87113.12 87268.31 772.20 o -2 7 0 66314.13 65099.45 911.96 o -4 8 0 530.46 706.66 53.74 o -1 8 0 61225.74 63248.84 554.20 o -3 9 0 113208.98 115260.98 888.88 o 0 9 0 38674.82 39345.47 565.69 o -5 10 0 4573.50 4820.97 143.52 o -2 10 0 20598.38 21497.05 220.71 o -4 11 0 31988.18 31427.98 523.25 o -1 11 0 63288.99 61439.32 1095.81 o -6 12 0 1207.40 1710.93 87.78 o -3 12 0 14659.52 14503.11 333.70 o 0 12 0 25361.94 23324.56 1344.48 o -5 13 0 62944.37 58823.73 2563.66 o -2 13 0 35863.20 32445.83 1552.40 o -7 14 0 2202.29 2214.41 142.71 o -4 14 0 11531.72 11452.48 582.72 o -6 15 0 3320.68 3028.68 284.44 o -2 3 1 60781.80 54748.88 1059.42 o -1 4 1 100266.19 107235.48 1567.77 o -3 5 1 70588.43 73230.19 678.82 o -5 6 1 106335.21 111707.13 803.43 o -2 6 1 11404.38 11304.92 133.99 o -4 7 1 143478.52 145988.56 1280.32 o -1 7 1 155186.52 161248.69 1455.63 o -6 8 1 49769.88 50825.46 383.31 o -3 8 1 15423.87 15688.33 186.15 o -8 9 1 34399.23 35270.50 339.90 o -5 9 1 31731.47 31636.66 303.36 o -2 9 1 4219.51 4228.94 61.53 o -7 10 1 44435.72 45266.44 942.49 o -4 10 1 87823.55 85944.75 1297.32 o -1 10 1 14474.31 14706.58 179.26 o -9 11 1 181.19 532.07 71.62 o -6 11 1 3098.02 3080.92 74.41 o -3 11 1 3399.11 3508.24 90.88 o -11 12 1 109.21 349.93 76.97 o -8 12 1 22380.93 20457.25 694.79 o -5 12 1 37771.01 35778.13 1161.10 o -2 12 1 8815.62 8953.10 258.24 o -10 13 1 3438.15 3387.49 120.92 o -7 13 1 2836.80 2698.40 167.63 o -4 13 1 446.63 746.99 116.12 o -1 13 1 3992.34 3602.86 244.58 o -12 14 1 8919.90 8477.50 619.29 o -9 14 1 19410.06 17136.14 1338.17 o -6 14 1 8091.43 7348.51 547.39 o -3 14 1 2572.16 2635.83 212.75 o -8 15 1 17664.31 16175.17 1491.61 o -5 15 1 19147.06 17890.40 686.13 o 0 1 2 128251.44 121344.95 4760.79 o -2 2 2 472401.03 491064.59 8741.23 o -1 3 2 150691.30 144703.47 3523.38 o -3 4 2 28984.91 28153.75 410.83 o 0 4 2 20226.35 20407.04 325.47 o -5 5 2 55792.54 56581.46 736.87 o -2 5 2 111720.86 111647.45 1544.88 o -4 6 2 10504.89 10343.46 137.68 o -1 6 2 12050.46 12420.31 141.04 o -6 7 2 40024.88 39723.33 217.76 o -3 7 2 51372.27 52253.65 642.19 o 0 7 2 11898.49 12694.51 189.89 o -8 8 2 42806.20 43771.27 468.54 o -5 8 2 2126.81 2474.36 168.01 o -2 8 2 47272.93 49052.89 759.13 o -7 9 2 12808.76 12691.79 187.35 o -4 9 2 11628.07 11901.60 166.37 o -1 9 2 21065.53 21756.35 222.46 o -9 10 2 8329.55 8313.90 164.67 o -6 10 2 39690.16 38546.56 612.85 o -3 10 2 2442.90 3159.24 98.94 o 0 10 2 28284.23 28012.70 491.04 o -11 11 2 89594.05 88470.20 2883.23 o -8 11 2 31837.67 30363.58 711.62 o -5 11 2 22511.93 21457.58 517.37 o -2 11 2 55362.72 55773.87 921.05 o -10 12 2 9872.82 9939.71 322.55 o -7 12 2 13258.65 12966.09 458.75 o -4 12 2 10076.01 9665.96 212.01 o -1 12 2 12678.47 12484.74 313.10 o -12 13 2 4550.32 4256.63 254.04 o -9 13 2 12157.54 11818.27 694.45 o -6 13 2 2831.51 2813.32 158.40 o -3 13 2 18355.66 17735.54 711.85 o 0 13 2 41701.65 38436.19 3100.74 o -11 14 2 18952.64 17609.57 1116.92 o -8 14 2 74.48 473.61 112.81 o -5 14 2 18264.90 17018.65 1091.24 o -2 14 2 6172.73 6162.28 386.73 o -10 15 2 12857.29 12842.01 499.93 o -7 15 2 6821.08 5973.00 652.86 o -1 2 3 31645.56 30680.81 1145.89 o -2 4 3 6107.19 5812.39 111.54 o -4 5 3 210081.42 208110.06 1890.11 o -1 5 3 208897.34 213687.95 2987.29 o -3 6 3 35614.61 35106.85 458.61 o -5 7 3 17962.45 18700.29 272.87 o -2 7 3 16994.16 17931.68 287.30 o -7 8 3 52266.95 53029.24 571.96 o -4 8 3 102478.16 99964.59 991.19 o -1 8 3 45517.48 46673.71 560.23 o -6 9 3 54467.48 54232.28 954.92 o -3 9 3 56311.18 56840.94 479.65 o -8 10 3 18397.68 18281.28 224.48 o -5 10 3 39080.68 38346.55 719.09 o -2 10 3 18347.30 18752.58 314.75 o -10 11 3 1452.87 1648.96 65.40 o -7 11 3 3526.98 3716.52 118.39 o -4 11 3 3944.15 4243.94 125.30 o -1 11 3 1583.72 1649.75 68.00 o -9 12 3 17437.44 16024.56 773.50 o -6 12 3 40113.82 36982.86 1544.36 o -3 12 3 18540.24 17882.69 480.25 o -11 13 3 298.27 476.65 85.22 o -8 13 3 6538.81 6548.94 319.43 o -5 13 3 6459.85 6543.23 290.58 o -2 13 3 361.08 467.76 87.22 o -10 14 3 15989.07 14778.52 1424.74 o -7 14 3 26860.88 23636.67 2046.16 o -4 14 3 14868.97 14106.49 843.04 o -9 15 3 6430.47 5814.07 642.99 o -6 15 3 6533.81 6156.55 542.44 o -1 1 4 29367.68 27842.23 1486.59 o 0 2 4 657254.69 677876.44 24462.97 o -2 3 4 287639.06 272658.03 8564.63 o -4 4 4 106006.23 99656.11 2689.51 o -1 4 4 19564.29 19445.32 448.69 o -3 5 4 11777.21 11850.97 238.32 o 0 5 4 235939.08 240873.02 1817.53 o -5 6 4 134970.78 135294.94 1484.79 o -2 6 4 89339.91 88333.72 986.18 o -7 7 4 27589.51 28003.99 374.29 o -4 7 4 177838.23 181430.22 2384.67 o -1 7 4 52907.73 53107.49 553.80 o -6 8 4 6524.09 6886.58 147.38 o -3 8 4 25954.94 25965.41 280.63 o 0 8 4 113503.80 114029.22 959.86 o -8 9 4 79501.64 78906.34 1088.46 o -5 9 4 29534.19 30133.77 524.24 o -2 9 4 2829.43 3171.06 87.98 o -10 10 4 2525.97 2238.99 95.06 o -7 10 4 10182.13 9931.76 203.87 o -4 10 4 45683.37 44889.58 485.45 o -1 10 4 41861.40 41819.08 463.09 o -9 11 4 95149.69 91879.64 2495.59 o -6 11 4 60924.01 58342.83 1606.15 o -3 11 4 69481.06 70941.01 1503.23 o 0 11 4 34222.18 33680.18 781.72 o -11 12 4 3563.13 3512.90 191.91 o -8 12 4 2062.55 2261.12 123.36 o -5 12 4 20618.20 19822.59 635.06 o -2 12 4 36096.80 35703.80 760.36 o -13 13 4 68994.95 64323.24 7601.36 o -10 13 4 39289.07 36095.87 2356.09 o -7 13 4 20146.66 19178.53 1022.30 o -4 13 4 233.81 1075.60 171.76 o -1 13 4 22327.08 20701.03 1052.81 o -12 14 4 14617.25 13694.02 698.94 o -9 14 4 3914.26 3520.32 379.56 o -6 14 4 5854.46 5504.29 472.71 o -3 14 4 34160.98 31709.87 1484.62 o -8 15 4 26525.55 23879.49 2784.73 o -1 3 5 162068.75 156691.31 3027.93 o -3 4 5 106549.76 105555.49 2682.03 o -2 5 5 55018.43 57310.83 1063.73 o -4 6 5 25745.43 26216.31 479.01 o -1 6 5 103767.05 105422.41 1562.28 o -6 7 5 137979.30 135543.84 1303.78 o -3 7 5 79214.31 83552.54 950.86 o -5 8 5 4773.87 5029.59 113.46 o -2 8 5 39100.47 39937.57 843.46 o -7 9 5 7068.52 6940.82 115.18 o -4 9 5 29026.23 28960.94 325.24 o -1 9 5 37095.14 37063.30 382.44 o -9 10 5 17885.34 17334.23 406.96 o -6 10 5 62158.38 60756.98 1050.21 o -3 10 5 30669.54 31215.94 694.18 o -8 11 5 2228.18 2352.35 147.79 o -5 11 5 6579.35 6801.11 157.85 o -2 11 5 540.03 896.00 86.42 o -10 12 5 11412.62 10991.74 429.47 o -7 12 5 41945.11 39239.87 1962.50 o -4 12 5 29484.46 27918.11 989.44 o -1 12 5 1466.86 1446.94 83.77 o -12 13 5 2196.19 2088.53 236.39 o -9 13 5 1003.01 1169.84 90.61 o -6 13 5 2564.22 2748.03 162.38 o -3 13 5 5616.82 5646.97 262.00 o -11 14 5 1359.38 1460.66 155.34 o -8 14 5 10250.73 9583.73 984.85 o -5 14 5 17595.85 15889.37 1060.45 o -2 14 5 5972.84 6145.28 274.91 o -7 15 5 19572.34 17860.08 1725.91 o 0 0 6 582510.56 591205.69 4334.98 o -1 2 6 59217.79 57328.05 1179.99 o -3 3 6 96402.13 90741.13 3076.50 o 0 3 6 96259.71 88555.46 2843.40 o -2 4 6 61822.77 62364.34 1216.91 o -4 5 6 72625.49 70968.63 1355.51 o -1 5 6 85222.96 85380.27 1525.30 o -6 6 6 55754.14 54925.40 855.76 o -3 6 6 602.06 752.08 54.02 o 0 6 6 42967.82 45763.83 627.09 o -5 7 6 37509.09 35511.20 571.11 o -2 7 6 35182.17 34999.01 430.50 o -7 8 6 5682.83 5985.48 132.61 o -4 8 6 30706.91 31850.15 381.74 o -1 8 6 7253.50 7560.77 131.57 o -9 9 6 83480.43 82429.20 1914.16 o -6 9 6 25723.55 24813.96 474.23 o -3 9 6 26439.31 27248.89 440.97 o 0 9 6 89136.30 89556.89 913.35 o -8 10 6 36148.72 35327.56 891.55 o -5 10 6 8864.32 9357.79 181.63 o -2 10 6 34244.81 34672.92 523.31 o -10 11 6 14092.95 13491.81 575.09 o -7 11 6 2102.49 2141.84 67.43 o -4 11 6 3483.41 3632.99 102.75 o -1 11 6 12596.44 12332.19 200.22 o -12 12 6 11591.14 11537.67 1058.48 o -9 12 6 12344.04 12212.29 555.22 o -6 12 6 13474.34 12821.14 500.73 o -3 12 6 12524.81 12606.01 325.13 o 0 12 6 6945.80 6768.42 356.25 o -11 13 6 38555.98 34002.37 2550.58 o -8 13 6 18899.07 17933.55 1051.78 o -5 13 6 20134.74 18937.36 702.01 o -2 13 6 42013.30 39604.31 1659.90 o -10 14 6 472.23 542.35 106.10 o -7 14 6 15216.94 13974.28 1147.76 o -4 14 6 413.27 724.04 85.17 o -9 15 6 221.55 706.06 179.30 o -6 15 6 394.60 571.50 348.84 o -2 3 7 121091.39 119735.95 2660.82 o -1 4 7 108749.29 109409.90 1919.03 o -3 5 7 68068.60 64677.03 1338.38 o -5 6 7 92055.53 88590.18 1581.71 o -2 6 7 41118.26 39595.10 586.99 o -4 7 7 78517.09 79059.09 1123.09 o -1 7 7 99294.30 101160.69 1369.14 o -6 8 7 25447.36 24460.18 468.94 o -3 8 7 8502.96 9150.26 154.21 o -8 9 7 39652.23 38301.26 741.53 o -5 9 7 28707.97 29187.00 441.20 o -2 9 7 8934.42 9122.70 163.25 o -7 10 7 20615.80 19681.68 540.49 o -4 10 7 53639.10 54046.18 665.18 o -1 10 7 16776.66 16926.29 223.73 o -9 11 7 454.20 691.11 86.02 o -6 11 7 5032.99 5097.65 142.66 o -3 11 7 4781.59 4796.97 101.68 o -11 12 7 2485.83 2454.81 175.03 o -8 12 7 33680.67 31869.55 1381.69 o -5 12 7 46751.16 45155.55 1382.11 o -2 12 7 13155.52 13382.50 282.19 o -10 13 7 6932.84 6414.41 434.83 o -7 13 7 2928.01 3178.10 199.26 o -4 13 7 947.39 1213.35 82.92 o -1 13 7 2142.46 2186.59 108.76 o -9 14 7 17643.85 15866.26 1573.55 o -6 14 7 8412.82 8003.83 627.76 o -3 14 7 795.27 983.16 114.03 o -8 15 7 16517.46 18436.12 412.77 o 0 1 8 122242.73 116713.77 1270.38 o -2 2 8 180731.59 187595.16 1371.25 o -1 3 8 131279.94 124094.70 2065.18 o -3 4 8 189949.11 187901.27 3391.27 o 0 4 8 82308.77 81565.32 2617.27 o -5 5 8 48788.77 46034.68 1416.24 o -2 5 8 308846.28 299885.13 5019.32 o -4 6 8 24498.58 23600.30 495.40 o -1 6 8 2374.76 2771.08 162.84 o -6 7 8 59280.33 58242.94 1021.05 o -3 7 8 3679.33 4024.84 91.80 o 0 7 8 40553.66 41736.93 658.88 o -8 8 8 68325.80 65199.30 1410.28 o -5 8 8 43581.70 42721.82 522.62 o -2 8 8 134944.95 139470.97 2323.13 o -7 9 8 71322.95 67627.70 1712.74 o -4 9 8 37567.60 38231.63 576.83 o -1 9 8 16277.34 16589.80 137.18 o -9 10 8 4718.55 4723.67 217.95 o -6 10 8 56675.77 57051.94 852.75 o -3 10 8 30415.41 31837.59 695.85 o 0 10 8 80589.73 79395.46 1203.65 o -11 11 8 135054.80 125332.66 11228.67 o -8 11 8 26991.55 25289.10 1127.30 o -5 11 8 8900.53 9478.00 237.94 o -2 11 8 40978.76 41014.66 701.23 o -10 12 8 3383.30 3345.40 197.66 o -7 12 8 26434.27 24786.69 1163.94 o -4 12 8 26911.06 27206.11 731.19 o -1 12 8 24448.25 24183.72 706.59 o -12 13 8 230.31 280.54 95.67 o -9 13 8 33306.53 31174.35 2081.79 o -6 13 8 5973.41 6101.71 313.47 o -3 13 8 9319.83 9767.48 412.60 o -11 14 8 12853.03 12456.00 1208.38 o -8 14 8 11848.07 11076.32 899.54 o -5 14 8 41860.25 38012.34 2862.13 o -1 2 9 47529.36 49274.58 417.62 o -2 4 9 8455.63 9109.82 122.75 o -4 5 9 153310.03 150606.36 2236.55 o -1 5 9 164318.80 162193.14 3119.54 o -3 6 9 26395.31 25020.69 453.38 o -5 7 9 12895.97 12544.07 171.11 o -2 7 9 16184.31 16772.19 310.27 o -7 8 9 38647.92 36842.02 636.16 o -4 8 9 57329.76 57080.36 849.75 o -1 8 9 35691.93 36540.42 456.23 o -6 9 9 43791.46 42310.52 784.50 o -3 9 9 43887.31 45185.58 883.23 o -8 10 9 19385.66 18193.48 660.59 o -5 10 9 27632.14 28331.89 394.84 o -2 10 9 24007.37 23906.30 392.76 o -10 11 9 2392.33 2683.43 168.26 o -7 11 9 5633.46 5772.34 202.84 o -4 11 9 5548.71 5779.28 127.12 o -1 11 9 2967.97 3161.40 93.79 o -9 12 9 16812.37 15674.79 698.55 o -6 12 9 34188.28 33127.22 712.50 o -3 12 9 15170.97 15882.59 348.35 o -11 13 9 914.40 1081.68 126.12 o -8 13 9 7430.40 7350.84 424.92 o -5 13 9 6923.41 6918.00 297.52 o -2 13 9 649.40 636.09 88.62 o -10 14 9 15091.64 14390.50 1243.38 o -7 14 9 29335.38 26372.96 2399.44 o -4 14 9 13462.70 13191.28 698.81 o -1 1 10 87317.73 86550.80 678.05 o 0 2 10 214650.73 216875.45 2237.10 o -2 3 10 45821.84 45511.62 314.71 o -4 4 10 52903.59 51987.29 554.35 o -1 4 10 28384.63 28175.82 502.99 o -3 5 10 117829.15 114282.13 2071.99 o 0 5 10 42936.89 43395.94 1467.55 o -5 6 10 7063.35 7474.71 240.51 o -2 6 10 2610.52 2723.64 95.11 o -7 7 10 7221.19 7388.28 191.03 o -4 7 10 21326.30 20920.79 442.36 o -1 7 10 47062.98 47665.70 563.25 o -6 8 10 52513.09 50914.27 856.55 o -3 8 10 4386.38 4638.25 71.72 o 0 8 10 48369.87 49698.88 421.34 o -8 9 10 25347.25 23975.50 703.38 o -5 9 10 8006.17 8457.10 158.64 o -2 9 10 16912.39 17424.05 302.38 o -10 10 10 32803.22 28020.94 2703.35 o -7 10 10 5135.01 5413.31 143.36 o -4 10 10 17982.20 18555.47 367.13 o -1 10 10 1864.17 2148.36 88.01 o -9 11 10 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