#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:12:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180831 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/62/2016209.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_2016209_Fobs loop_ _publ_author_name 'Redhammer, G\"unther J.' 'Roth, Georg' 'Amthauer, Georg' _publ_section_title ; Yttrium pyrogermanate, Y~2~Ge~2~O~7~ ; _journal_coeditor_code IZ3026 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i93 _journal_page_last i95 _journal_volume 63 _journal_year 2007 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8022 _cell_length_b 6.8022 _cell_length_c 12.3759 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file iz3026Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LYG, Y2Ge2O7' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.40 _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+1/2, -z+1/4' '-x, -y, z+1/2' '-x+1/2, y+1/2, -z+3/4' 'y, x, -z' 'y+1/2, -x+1/2, z+1/4' '-y+1/2, x+1/2, z+3/4' '-y, -x, -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 1 1 0 126.84 176.08 11.15 o 0 2 0 1054.81 1393.80 31.85 o 1 2 0 32721.37 35450.53 569.73 o 2 2 0 23.96 120.63 13.95 o 1 3 0 4174.90 4429.84 69.69 o 2 3 0 6633.15 6801.67 75.88 o 3 3 0 4830.90 4748.97 73.39 o 0 4 0 103940.60 113402.70 1557.96 o 1 4 0 972.78 951.21 15.63 o 2 4 0 708.26 758.85 16.72 o 3 4 0 204.85 224.57 14.03 o 4 4 0 41678.57 41800.00 1367.80 o 1 5 0 35.27 43.48 9.41 o 2 5 0 4110.84 3994.31 86.87 o 3 5 0 15.64 33.66 11.69 o 4 5 0 3488.74 3369.47 54.48 o 5 5 0 157.66 185.02 30.60 o 0 6 0 4140.45 4267.49 104.02 o 1 6 0 5971.93 5854.78 95.35 o 2 6 0 1152.35 1090.45 35.34 o 3 6 0 636.19 709.33 37.68 o 4 6 0 2839.15 2813.91 56.91 o 5 6 0 5199.40 5276.26 89.52 o 6 6 0 6508.68 6486.86 158.85 o 1 7 0 2320.59 2313.82 53.15 o 2 7 0 1783.85 1830.01 53.38 o 3 7 0 5193.30 5115.78 81.90 o 4 7 0 209.67 212.30 28.07 o 5 7 0 186.75 213.02 26.60 o 0 8 0 6019.71 6229.82 244.05 o 1 8 0 1889.24 2012.68 81.99 o 2 8 0 263.96 298.59 29.89 o 3 8 0 53.09 53.16 20.09 o 0 1 1 1149.83 1533.47 39.00 o 1 1 1 315.36 363.58 6.43 o -1 2 1 14819.51 15398.24 225.97 o 0 2 1 49361.57 56340.17 847.93 o 1 2 1 16501.79 17867.59 337.14 o 2 2 1 81.02 182.52 6.97 o -2 3 1 40940.87 41604.06 616.70 o -1 3 1 2681.37 2891.44 48.22 o 0 3 1 1829.79 2203.30 30.22 o 1 3 1 2757.52 2925.12 42.54 o 2 3 1 42255.60 44843.57 517.33 o 3 3 1 1371.22 1370.37 21.78 o -3 4 1 5369.76 5342.93 66.40 o -2 4 1 19475.79 19084.61 207.62 o -1 4 1 575.41 580.80 13.60 o 0 4 1 15613.50 15196.36 143.83 o 1 4 1 1035.86 1032.46 16.41 o 2 4 1 19913.70 19705.56 336.06 o 3 4 1 4304.43 4137.17 56.56 o 4 4 1 12718.94 12426.49 122.29 o -4 5 1 1989.80 1902.06 41.56 o -3 5 1 1221.72 1179.37 31.64 o -2 5 1 246.57 253.59 15.62 o -1 5 1 860.19 805.49 21.26 o 0 5 1 2518.75 2404.89 34.93 o 1 5 1 803.36 761.19 21.28 o 2 5 1 364.96 368.91 18.42 o 3 5 1 1548.11 1492.15 43.63 o 4 5 1 1734.35 1692.02 63.34 o 5 5 1 1123.12 1130.69 38.37 o -5 6 1 435.09 543.24 33.50 o -4 6 1 4082.40 3918.95 67.19 o -3 6 1 8420.98 8074.50 104.89 o -2 6 1 1964.48 1907.71 41.94 o -1 6 1 3987.44 3678.78 70.26 o 0 6 1 5739.46 5803.77 124.99 o 1 6 1 4810.74 4878.22 86.42 o 2 6 1 1736.50 1724.06 39.48 o 3 6 1 7808.53 7292.76 148.00 o 4 6 1 4379.07 4357.09 83.74 o 5 6 1 496.84 528.12 35.30 o 6 6 1 1837.17 1875.58 60.61 o -5 7 1 3095.67 3179.04 74.19 o -4 7 1 1369.61 1338.21 46.90 o -3 7 1 159.46 183.45 22.22 o -2 7 1 10198.05 9893.72 174.29 o -1 7 1 3135.01 2992.25 109.59 o 0 7 1 14.36 26.85 15.27 o 1 7 1 3327.67 3342.17 80.60 o 2 7 1 10627.30 10839.00 227.01 o 3 7 1 152.17 194.45 23.09 o 4 7 1 1881.18 1916.46 60.11 o 5 7 1 3168.57 3187.18 100.96 o -3 8 1 2819.57 2834.67 72.17 o -2 8 1 3615.07 3521.02 108.59 o -1 8 1 541.28 658.49 55.40 o 0 8 1 7979.68 8549.49 314.57 o 1 8 1 727.63 828.47 41.22 o 2 8 1 3785.10 3947.71 84.46 o 3 8 1 2355.49 2457.71 68.18 o 0 1 2 171.62 213.43 5.55 o 1 1 2 162.85 177.73 5.73 o -1 2 2 23406.90 23741.68 431.79 o 0 2 2 12634.89 13636.82 224.75 o 1 2 2 24431.80 25045.44 365.23 o 2 2 2 496.56 597.18 11.70 o -2 3 2 1054.45 1100.39 17.04 o -1 3 2 68.58 60.55 5.39 o 0 3 2 549.61 627.52 12.78 o 1 3 2 51.01 44.67 5.26 o 2 3 2 996.42 1029.05 16.68 o 3 3 2 130.87 155.06 10.00 o -3 4 2 1154.63 1107.70 27.70 o -2 4 2 4112.11 4065.34 46.53 o -1 4 2 2101.56 2045.87 31.68 o 0 4 2 376.75 380.10 11.87 o 1 4 2 2060.74 1998.52 33.38 o 2 4 2 3339.64 3238.66 60.67 o 3 4 2 1297.80 1295.60 26.25 o 4 4 2 882.64 814.39 25.96 o -4 5 2 61.36 60.25 14.39 o -3 5 2 359.19 354.21 20.86 o -2 5 2 34668.75 34248.33 418.73 o -1 5 2 1166.69 1120.47 24.20 o 0 5 2 698.67 671.07 19.42 o 1 5 2 942.63 908.55 20.61 o 2 5 2 33379.62 32547.29 583.51 o 3 5 2 507.57 529.49 22.36 o 4 5 2 51.59 70.87 17.04 o 5 5 2 16.60 51.06 16.68 o -5 6 2 12059.79 11890.42 189.58 o -4 6 2 13745.29 13157.27 175.96 o -3 6 2 1805.14 1741.33 43.95 o -2 6 2 482.88 463.47 24.24 o -1 6 2 10627.35 10090.38 195.23 o 0 6 2 37409.86 37993.56 839.16 o 1 6 2 11290.91 11240.32 198.08 o 2 6 2 618.76 636.13 26.64 o 3 6 2 1817.65 1709.37 49.77 o 4 6 2 13862.10 13328.50 332.30 o 5 6 2 12755.29 12886.09 328.04 o 6 6 2 96.23 123.37 23.30 o -5 7 2 133.84 168.64 23.73 o -4 7 2 130.22 169.24 22.15 o -3 7 2 265.57 270.57 24.82 o -2 7 2 1541.58 1508.34 52.89 o -1 7 2 1179.24 1144.10 43.25 o 0 7 2 83.47 94.04 18.21 o 1 7 2 1106.78 1120.11 39.18 o 2 7 2 1433.65 1511.16 46.78 o 3 7 2 246.92 250.01 24.16 o 4 7 2 120.72 111.30 22.88 o 5 7 2 49.74 54.54 20.39 o -3 8 2 1163.77 1213.89 48.56 o -2 8 2 476.28 541.36 35.21 o -1 8 2 2015.80 2110.93 119.93 o 0 8 2 506.42 561.29 35.26 o 1 8 2 1918.51 2013.75 64.62 o 2 8 2 497.15 602.41 37.20 o 3 8 2 1318.94 1376.46 52.57 o 0 1 3 206.59 266.30 6.48 o 1 1 3 718.81 922.65 19.45 o -1 2 3 5346.91 5185.26 50.39 o 0 2 3 30424.83 30610.38 713.98 o 1 2 3 5194.12 4976.86 52.77 o 2 2 3 1284.31 1372.17 17.10 o -2 3 3 26815.88 26686.52 373.87 o -1 3 3 1131.34 1157.22 19.11 o 0 3 3 236.27 287.22 9.61 o 1 3 3 1140.56 1130.38 21.37 o 2 3 3 24490.87 23349.90 325.67 o 3 3 3 107.31 120.15 9.69 o -3 4 3 5262.29 5030.26 63.43 o -2 4 3 20899.58 19889.12 266.80 o -1 4 3 1862.42 1903.56 28.26 o 0 4 3 7751.86 7465.85 135.87 o 1 4 3 1353.99 1298.41 21.50 o 2 4 3 21964.68 20792.85 277.23 o 3 4 3 6251.06 6094.40 60.33 o 4 4 3 9546.93 9415.83 139.30 o -4 5 3 535.34 537.14 25.70 o -3 5 3 2109.58 2046.10 42.38 o -2 5 3 481.51 490.88 22.36 o -1 5 3 512.09 453.37 17.73 o 0 5 3 33.82 87.55 10.88 o 1 5 3 865.59 864.25 25.24 o 2 5 3 648.64 653.54 20.30 o 3 5 3 2214.95 2077.77 51.97 o 4 5 3 424.09 441.21 23.07 o 5 5 3 878.30 954.13 33.70 o -5 6 3 809.25 872.47 38.26 o -4 6 3 8038.04 7703.43 128.37 o -3 6 3 6057.26 5721.53 80.03 o -2 6 3 1754.20 1697.88 42.29 o -1 6 3 3487.88 3448.32 84.66 o 0 6 3 13795.44 13426.38 324.75 o 1 6 3 3062.32 2987.91 49.89 o 2 6 3 1725.94 1715.53 40.37 o 3 6 3 7154.07 7090.40 130.61 o 4 6 3 7531.07 7364.10 221.66 o 5 6 3 782.00 815.58 38.46 o 6 6 3 164.81 218.85 25.43 o -5 7 3 4175.53 4343.77 96.23 o -4 7 3 958.33 1062.41 40.64 o -3 7 3 273.84 258.01 24.56 o -2 7 3 11416.58 11079.76 293.53 o -1 7 3 2306.61 2323.72 70.55 o 0 7 3 17.43 30.90 16.22 o 1 7 3 1958.54 1939.46 52.16 o 2 7 3 10361.90 10406.70 259.74 o 3 7 3 382.46 410.27 28.71 o 4 7 3 575.57 579.36 35.56 o 5 7 3 3850.36 3808.00 131.07 o -3 8 3 2960.28 2905.75 79.95 o -2 8 3 5076.10 5000.83 150.49 o -1 8 3 1215.72 1350.88 54.52 o 0 8 3 6770.36 6905.97 347.62 o 1 8 3 1230.72 1273.08 56.27 o 2 8 3 4984.50 5214.69 151.64 o 3 8 3 3100.54 3443.07 88.39 o 0 1 4 521.80 519.52 9.13 o 1 1 4 1514.76 1777.99 29.25 o -1 2 4 17069.88 16535.43 253.24 o 1 2 4 17289.43 16836.57 228.61 o 2 2 4 334.61 438.58 11.69 o -2 3 4 8551.57 8458.59 88.23 o -1 3 4 1110.32 1226.40 17.95 o 0 3 4 4077.98 4325.99 37.85 o 1 3 4 1762.49 1887.77 25.62 o 2 3 4 8757.20 8603.67 110.04 o 3 3 4 3172.38 3071.08 51.62 o -3 4 4 2178.29 2252.00 42.06 o -2 4 4 3057.38 2952.71 38.13 o -1 4 4 3771.93 3773.15 44.52 o 0 4 4 75434.42 77280.46 1972.65 o 1 4 4 3418.50 3290.20 38.62 o 2 4 4 2602.77 2408.25 43.64 o 3 4 4 1798.86 1686.39 36.44 o 4 4 4 35954.24 36686.94 606.14 o -4 5 4 2311.45 2261.98 54.89 o -3 5 4 365.53 431.12 23.36 o -2 5 4 5497.11 5464.38 67.24 o -1 5 4 9.34 14.70 9.71 o 0 5 4 11.74 17.46 9.87 o 1 5 4 67.81 85.04 11.59 o 2 5 4 5753.07 5543.52 97.74 o 3 5 4 169.10 178.48 15.50 o 4 5 4 2694.67 2659.29 50.37 o 5 5 4 956.55 934.37 35.85 o -5 6 4 3731.00 3796.27 115.42 o -4 6 4 2435.97 2359.21 62.84 o -3 6 4 560.46 569.24 27.87 o -2 6 4 1430.05 1434.78 37.81 o -1 6 4 4528.52 4424.94 87.72 o 0 6 4 1191.93 1209.72 45.93 o 1 6 4 4315.49 4089.85 65.27 o 2 6 4 1417.48 1452.16 38.02 o 3 6 4 454.71 505.78 30.61 o 4 6 4 2588.71 2519.94 79.42 o 5 6 4 3318.11 3226.72 76.65 o 6 6 4 5982.72 6237.73 174.38 o -4 7 4 1392.04 1393.70 45.48 o -3 7 4 4071.95 3919.23 117.39 o -2 7 4 974.94 1008.12 42.06 o -1 7 4 1561.27 1547.48 48.54 o 0 7 4 1507.56 1500.61 45.10 o 1 7 4 1699.67 1695.93 47.80 o 2 7 4 673.67 725.89 35.76 o 3 7 4 3762.54 3919.21 107.24 o 4 7 4 1940.68 2053.93 55.75 o -3 8 4 537.80 658.75 44.12 o -2 8 4 1160.17 1177.92 48.03 o -1 8 4 2008.95 2141.25 66.39 o 0 8 4 8467.87 8835.23 363.39 o 1 8 4 2056.63 2234.04 83.67 o 2 8 4 1198.91 1288.23 49.13 o 3 8 4 224.76 244.49 29.61 o 0 1 5 14551.05 15599.74 161.85 o -1 2 5 14884.50 14521.30 176.43 o 0 2 5 16235.90 15997.33 232.95 o 1 2 5 15571.03 15542.07 216.59 o 2 2 5 4389.48 4583.04 51.69 o -2 3 5 31332.87 30478.08 378.40 o -1 3 5 859.46 916.80 17.27 o 0 3 5 36.14 98.84 8.37 o 1 3 5 895.30 935.83 17.96 o 2 3 5 33827.41 33336.13 532.48 o 3 3 5 148.32 145.84 12.02 o -3 4 5 2285.80 2306.27 38.62 o -2 4 5 12513.60 12310.19 126.59 o -1 4 5 2069.20 2063.97 32.89 o 0 4 5 8777.84 8275.59 162.83 o 1 4 5 1767.48 1700.55 26.78 o 2 4 5 11477.33 10604.22 167.47 o 3 4 5 1426.75 1331.05 29.37 o 4 4 5 11615.82 11349.26 201.96 o -4 5 5 4755.51 4605.65 81.70 o -3 5 5 90.71 89.34 16.23 o -2 5 5 339.10 369.89 20.60 o -1 5 5 935.80 923.31 25.34 o 0 5 5 9660.13 9484.87 144.77 o 1 5 5 1006.01 962.77 27.37 o 2 5 5 363.92 366.34 17.37 o 3 5 5 8.04 11.15 11.49 o 4 5 5 4793.92 4598.94 86.92 o 5 5 5 228.56 273.74 23.58 o -5 6 5 433.30 453.87 29.04 o -4 6 5 2305.38 2218.58 51.19 o -3 6 5 9441.71 9702.83 167.42 o -2 6 5 5232.68 5286.03 93.88 o -1 6 5 3914.91 3808.55 96.93 o 0 6 5 1949.70 1905.49 39.98 o 1 6 5 4543.78 4518.29 61.14 o 2 6 5 4981.14 5050.21 111.31 o 3 6 5 8026.47 7762.17 159.30 o 4 6 5 2892.53 2825.52 69.35 o 5 6 5 256.04 306.55 27.64 o -4 7 5 310.81 360.99 26.61 o -3 7 5 338.98 385.41 29.10 o -2 7 5 11186.36 10963.18 349.28 o -1 7 5 1477.33 1486.24 48.59 o 0 7 5 757.83 738.50 34.38 o 1 7 5 1480.09 1530.86 44.26 o 2 7 5 11889.25 11948.95 281.45 o 3 7 5 277.14 308.28 26.71 o 4 7 5 536.38 584.09 35.53 o -2 8 5 3268.35 3307.10 152.18 o -1 8 5 366.24 456.62 35.88 o 0 8 5 8432.71 8764.31 332.07 o 1 8 5 501.33 584.23 33.98 o 2 8 5 3205.35 3482.52 94.19 o 0 1 6 1302.90 1414.13 19.66 o 1 1 6 247.99 249.74 8.54 o -1 2 6 31122.92 31028.73 512.74 o 0 2 6 6207.35 6257.93 60.58 o 1 2 6 32535.57 32615.84 697.11 o 2 2 6 12633.45 12721.31 122.71 o -2 3 6 1140.15 1139.81 22.98 o -1 3 6 1442.94 1428.35 24.67 o 0 3 6 484.23 517.08 15.44 o 1 3 6 1264.41 1168.63 20.74 o 2 3 6 1526.84 1587.92 26.83 o 3 3 6 34.59 41.70 10.54 o -3 4 6 556.00 592.16 22.83 o -2 4 6 3171.31 3217.97 55.69 o -1 4 6 1145.82 1160.70 27.56 o 0 4 6 1533.87 1552.50 30.89 o 1 4 6 1115.26 1114.01 22.17 o 2 4 6 3077.26 2948.18 53.86 o 3 4 6 752.15 748.19 23.53 o 4 4 6 249.45 261.77 21.67 o -4 5 6 126.24 156.53 20.20 o -3 5 6 321.54 328.06 22.09 o -2 5 6 29184.02 29175.50 662.28 o -1 5 6 1294.98 1314.61 30.09 o 0 5 6 38.95 55.09 12.22 o 1 5 6 737.60 694.63 23.79 o 2 5 6 29571.25 28892.44 649.99 o 3 5 6 524.60 577.79 23.61 o 4 5 6 64.24 77.10 17.43 o 5 5 6 337.15 353.77 26.67 o -5 6 6 7755.10 8012.08 354.11 o -4 6 6 10923.27 11081.20 327.53 o -3 6 6 1105.55 1146.27 37.56 o -2 6 6 1602.66 1593.35 41.64 o -1 6 6 7102.91 6905.43 121.99 o 0 6 6 23723.91 23699.54 537.50 o 1 6 6 7901.66 7721.99 147.88 o 2 6 6 1893.96 1893.09 40.59 o 3 6 6 1120.95 1173.36 37.64 o 4 6 6 11831.13 11693.63 533.01 o 5 6 6 8015.17 8107.52 306.44 o -4 7 6 200.65 254.29 25.54 o -3 7 6 791.45 842.23 41.45 o -2 7 6 2871.43 2861.87 110.77 o -1 7 6 2198.30 2056.02 70.62 o 0 7 6 5.57 9.96 14.98 o 1 7 6 1994.06 1865.47 51.71 o 2 7 6 2656.56 2687.04 59.68 o 3 7 6 900.30 865.87 40.42 o 4 7 6 188.45 239.89 27.82 o -1 8 6 1226.81 1258.93 55.61 o 0 8 6 1409.55 1400.67 62.73 o 1 8 6 1061.73 1023.91 43.95 o 0 1 7 1408.57 1398.95 32.00 o 1 1 7 118.85 174.32 9.70 o -1 2 7 4708.79 4753.17 48.26 o 0 2 7 41688.70 42668.16 784.05 o 1 2 7 4324.83 4293.54 44.92 o 2 2 7 619.94 640.20 16.78 o -2 3 7 18995.82 18083.26 284.83 o -1 3 7 517.11 544.47 18.59 o 0 3 7 926.59 941.36 21.95 o 1 3 7 410.56 441.41 15.78 o 2 3 7 17790.76 16448.69 349.39 o 3 3 7 156.39 181.90 15.81 o -3 4 7 1776.86 1707.00 40.02 o -2 4 7 21791.67 21067.72 367.64 o -1 4 7 805.84 798.16 25.62 o 0 4 7 9923.00 9546.22 111.03 o 1 4 7 519.12 521.20 17.78 o 2 4 7 22488.82 20316.21 448.24 o 3 4 7 2622.09 2535.79 57.66 o 4 4 7 7208.59 7151.93 106.90 o -4 5 7 142.06 169.31 23.51 o -3 5 7 1582.53 1568.75 45.51 o -2 5 7 938.66 928.79 28.84 o -1 5 7 91.19 102.19 14.72 o 0 5 7 1.33 16.06 11.58 o 1 5 7 57.54 78.63 13.44 o 2 5 7 1092.86 1009.53 28.94 o 3 5 7 1582.88 1586.19 41.19 o 4 5 7 126.98 136.63 22.15 o 5 5 7 162.85 193.63 25.46 o -5 6 7 1880.93 1891.52 65.54 o -4 6 7 7595.06 7581.71 214.22 o -3 6 7 3765.60 3639.70 71.88 o -2 6 7 611.41 614.17 30.64 o -1 6 7 2262.17 2220.30 49.99 o 0 6 7 9533.08 9467.60 239.26 o 1 6 7 2023.08 1980.53 44.77 o 2 6 7 683.61 714.37 27.56 o 3 6 7 4704.26 4810.71 123.93 o 4 6 7 6935.56 6967.86 272.01 o 5 6 7 1792.75 1899.56 71.43 o -3 7 7 234.75 274.37 28.91 o -2 7 7 5263.71 5484.57 206.19 o -1 7 7 2505.44 2375.83 83.87 o 0 7 7 34.08 45.29 17.46 o 1 7 7 2685.92 2615.96 62.29 o 2 7 7 4797.79 5004.51 166.88 o 3 7 7 318.45 369.27 32.66 o 0 0 8 98866.75 118630.57 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