#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014708.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_2014708_Fobs loop_ _publ_author_name 'Emme, Holger' 'Huppertz, Hubert' _publ_section_title ; High-pressure syntheses of \a-RE~2~B~4~O~9~ (RE = Sm, Ho), with a structure type displaying edge-sharing BO~4~ tetrahedra ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i29 _journal_page_last i31 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.826 _cell_angle_gamma 90.000 _cell_length_a 25.0902 _cell_length_b 4.3941 _cell_length_c 24.7419 _exptl_crystal_F_000 4520.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file iz1049IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' \a-Ho~2~B~4~O~9~ IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1641.56 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 9669.95 16105.49 8391.29 o 6 0 0 178434.67 245378.19 8501.37 o 8 0 0 64006.20 88227.43 5870.72 o 10 0 0 238582.25 292600.38 8844.87 o 12 0 0 35627.28 44507.80 2609.64 o 14 0 0 2202809.25 2424925.25 109232.48 o 16 0 0 36349.30 39356.86 3184.32 o 18 0 0 23978.00 22874.82 1858.92 o 20 0 0 68821.42 71230.38 1790.11 o 22 0 0 56071.66 54196.04 1440.81 o 24 0 0 222733.83 207211.02 8106.15 o 26 0 0 48376.95 46851.48 1548.66 o 28 0 0 60782.99 52523.48 4423.11 o 1 1 0 7951.34 8441.76 3374.48 o 3 1 0 10424.41 11246.40 3449.66 o 5 1 0 14876.31 14733.48 3021.24 o 7 1 0 332918.94 372359.88 19943.33 o 9 1 0 15379.25 15720.31 1850.07 o 11 1 0 12013.01 13376.04 1801.98 o 13 1 0 25861.60 28618.78 1600.41 o 15 1 0 9830.75 11198.59 1357.84 o 17 1 0 1948.71 2075.71 1156.32 o 19 1 0 17409.38 16307.06 1536.21 o 21 1 0 38080.39 36891.51 2128.77 o 23 1 0 45.49 222.00 635.33 o 25 1 0 1813.63 1355.46 623.24 o 27 1 0 96.13 0.00 550.03 o 29 1 0 2.28 193.18 445.89 o 0 2 0 2694709.25 2148084.25 10659.90 o 2 2 0 36028.30 39494.70 2000.00 o 4 2 0 41456.13 41820.98 2025.89 o 6 2 0 58861.10 55283.75 1932.38 o 8 2 0 180.44 807.65 1646.20 o 10 2 0 130802.04 130616.06 4986.72 o 12 2 0 1812.03 3319.81 1248.06 o 14 2 0 614917.44 573345.19 20225.14 o 16 2 0 17450.34 17393.15 1059.67 o 18 2 0 16759.35 16322.81 1606.46 o 20 2 0 27942.80 25537.84 1466.54 o 22 2 0 61792.49 55545.13 2679.38 o 24 2 0 53447.61 47110.39 2052.26 o 26 2 0 11830.19 10448.91 565.94 o 1 3 0 27314.01 26433.35 1379.19 o 3 3 0 27059.61 25790.52 1575.81 o 5 3 0 7019.11 7241.40 1335.61 o 7 3 0 829645.19 813711.13 24378.03 o 9 3 0 55636.26 55476.15 2267.69 o 11 3 0 18049.92 18094.46 1164.66 o 13 3 0 25064.85 23580.58 1327.88 o 15 3 0 16827.86 16308.58 832.85 o 17 3 0 12777.45 11468.33 1153.83 o 19 3 0 62029.09 57520.17 4333.99 o 21 3 0 125857.58 119314.30 2713.03 o 23 3 0 269.22 94.44 555.97 o 0 4 0 35731.35 34766.67 1643.47 o 2 4 0 65150.16 66421.52 2908.82 o 4 4 0 8493.52 9719.96 974.87 o 6 4 0 2390.48 3133.63 870.52 o 8 4 0 34854.82 34980.44 990.11 o 10 4 0 29716.52 29583.51 955.20 o 12 4 0 385.29 411.88 742.23 o 14 4 0 32614.05 31717.71 866.02 o 16 4 0 39778.91 36510.73 2012.93 o 18 4 0 11129.24 9724.96 730.48 o 1 5 0 986.59 1382.66 694.65 o 3 5 0 15084.95 15991.87 798.84 o 5 5 0 1493.37 1426.30 716.60 o 7 5 0 175708.58 181958.98 6558.03 o 9 5 0 10845.59 10632.76 734.02 o -29 1 1 232.48 287.09 430.11 o -27 1 1 70854.78 64532.49 3178.84 o -25 1 1 58604.52 57897.00 3648.80 o -23 1 1 40424.50 37898.16 2017.24 o -21 1 1 357509.50 324831.03 18963.36 o -19 1 1 21567.09 21579.66 1512.41 o -17 1 1 205511.34 205774.03 14464.58 o -15 1 1 322924.38 312977.09 19748.24 o -13 1 1 287788.56 303850.25 15206.50 o -11 1 1 569740.13 606702.44 26379.06 o -9 1 1 60.68 0.00 1683.06 o -7 1 1 2444079.25 2878875.75 271041.56 o -5 1 1 651.81 217.14 3022.94 o -3 1 1 63343.49 62411.61 3733.79 o -1 1 1 1159799.25 990733.56 16079.63 o 1 1 1 117323.03 116433.60 4087.77 o 3 1 1 77659.94 81798.77 6318.65 o 5 1 1 46562.04 48558.09 3014.93 o 7 1 1 1010220.75 1145888.88 68772.52 o 9 1 1 230.92 0.00 2045.09 o 11 1 1 559950.81 641902.38 43202.57 o 13 1 1 770337.81 833601.00 65752.92 o 15 1 1 34784.25 35146.66 1924.37 o 17 1 1 10456.88 10670.20 1675.31 o 19 1 1 58747.98 61452.80 4367.75 o 21 1 1 29712.36 27201.11 1980.56 o 23 1 1 2081.13 2101.68 705.65 o 25 1 1 51677.95 49283.64 2387.03 o 27 1 1 23864.59 22401.60 720.92 o 29 1 1 5125.87 5055.12 512.84 o -26 2 1 20206.67 18990.92 1615.73 o -24 2 1 27366.41 22786.43 1652.63 o -22 2 1 2288.54 1681.99 645.83 o -20 2 1 77383.70 66674.41 4641.79 o -18 2 1 32976.42 30027.67 1647.30 o -16 2 1 7448.32 6359.37 899.82 o -14 2 1 102357.20 94853.38 3934.75 o -12 2 1 20822.21 19447.49 1444.38 o -10 2 1 900.31 1005.28 1509.14 o -8 2 1 128919.75 131139.53 5083.24 o -6 2 1 9460.90 9309.83 1501.40 o -4 2 1 3546.48 3482.89 1742.40 o -2 2 1 1690.59 1254.74 1682.65 o 0 2 1 471700.31 417440.06 3791.38 o 2 2 1 71653.58 61861.55 2175.97 o 4 2 1 117622.73 123400.00 5582.80 o 6 2 1 517033.38 526916.31 13644.31 o 8 2 1 46449.03 44895.09 1920.54 o 10 2 1 140.13 873.34 1398.96 o 12 2 1 14892.72 15583.04 1267.26 o 14 2 1 288716.34 276215.22 12859.25 o 16 2 1 3803.29 4903.12 911.31 o 18 2 1 151.12 43.73 865.66 o 20 2 1 135643.84 122450.23 6241.53 o 22 2 1 8336.88 8636.04 692.92 o 24 2 1 5628.99 5396.12 552.76 o 26 2 1 46831.17 44160.21 957.80 o -23 3 1 10181.35 9942.81 587.16 o -21 3 1 109785.15 93493.66 6324.00 o -19 3 1 229.83 191.74 658.44 o -17 3 1 50179.41 46193.39 2612.31 o -15 3 1 50189.77 46510.94 1663.93 o -13 3 1 40649.10 39588.27 1372.47 o -11 3 1 37071.03 37325.57 1229.66 o -9 3 1 2084.61 2793.38 1258.79 o -7 3 1 246075.77 243975.67 7615.75 o -5 3 1 1208.54 1616.76 1327.14 o -3 3 1 155.61 857.43 1370.65 o -1 3 1 163905.42 154765.61 2771.44 o 1 3 1 238642.67 225239.73 5864.08 o 3 3 1 28294.59 27496.32 1404.98 o 5 3 1 875.11 318.60 1246.77 o 7 3 1 37406.41 38133.96 1569.64 o 9 3 1 4663.35 3988.72 1213.01 o 11 3 1 51800.20 49563.65 1215.31 o 13 3 1 60893.29 58824.56 3547.06 o 15 3 1 113311.94 104651.37 3655.27 o 17 3 1 1063.68 1312.07 760.30 o 19 3 1 20066.99 18715.03 1046.36 o 21 3 1 656.34 919.44 597.19 o 23 3 1 577.13 1000.03 540.83 o -18 4 1 5471.75 5446.19 560.23 o -16 4 1 11526.38 12010.39 856.04 o -14 4 1 93618.55 91026.13 1707.89 o -12 4 1 9622.51 9404.60 853.32 o -10 4 1 250.99 348.07 804.11 o -8 4 1 37498.94 39812.85 1863.25 o -6 4 1 19810.19 19778.02 1000.52 o -4 4 1 676.75 1018.28 914.42 o -2 4 1 51189.99 51296.90 1347.27 o 0 4 1 390489.72 400738.91 7293.73 o 2 4 1 82689.19 87263.85 3582.60 o 4 4 1 56427.84 55443.46 2453.34 o 6 4 1 219005.97 229594.31 11208.49 o 8 4 1 17411.96 17138.52 907.34 o 10 4 1 756.89 663.74 782.74 o 12 4 1 59874.56 59474.15 1061.41 o 14 4 1 224878.09 210586.66 3674.85 o 16 4 1 10100.79 9739.20 642.97 o 18 4 1 442.20 771.56 536.23 o -9 5 1 1968.42 1702.02 675.76 o -7 5 1 2600.62 2868.88 722.49 o -5 5 1 23254.40 24467.62 1145.35 o -3 5 1 756.36 1151.15 766.91 o -1 5 1 7743.43 8604.21 741.94 o 1 5 1 85813.49 100806.90 6253.37 o 3 5 1 11779.31 12473.70 1118.40 o 5 5 1 367.78 0.00 661.26 o 7 5 1 45726.20 47827.41 3084.04 o 9 5 1 31174.05 28810.80 1860.01 o -30 0 2 13617.16 12179.78 1667.87 o -28 0 2 5225.83 5145.13 1091.81 o -26 0 2 81617.27 77514.21 3696.09 o -24 0 2 30873.28 31673.62 1205.99 o -22 0 2 424545.19 435436.97 6750.20 o -20 0 2 434643.72 454506.19 3951.02 o -18 0 2 366231.34 409616.09 3257.86 o -16 0 2 2195.37 4165.02 2227.27 o 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4804.45 3919.72 1585.64 o -9 1 2 24324.77 28397.42 2475.89 o -7 1 2 36500.50 39357.37 2531.58 o -5 1 2 6660.50 8014.78 2699.97 o -3 1 2 680.35 31.79 2993.35 o -1 1 2 207888.61 198070.67 4876.84 o 1 1 2 32311.15 36125.12 3994.36 o 3 1 2 559.14 0.00 3672.22 o 5 1 2 6371.35 6700.59 2746.38 o 7 1 2 133416.06 149344.16 13543.07 o 9 1 2 91494.27 117332.63 8486.41 o 11 1 2 875.41 688.32 1773.21 o 13 1 2 235240.83 265160.59 19150.07 o 15 1 2 53583.64 56949.07 5600.45 o 17 1 2 431.42 420.67 1175.35 o 19 1 2 712.52 1517.65 924.16 o 21 1 2 24199.53 24462.44 2095.39 o 23 1 2 20.66 0.00 698.19 o 25 1 2 1139.70 1503.20 572.71 o 27 1 2 22591.18 20451.72 1022.23 o 29 1 2 3825.10 2984.01 465.64 o -28 2 2 7190.75 6210.10 515.81 o -26 2 2 11809.49 11852.52 741.01 o -24 2 2 14797.14 13544.61 1066.53 o -22 2 2 193821.84 166966.56 10389.20 o -20 2 2 193530.89 167751.59 9526.99 o -18 2 2 120618.16 106271.66 4371.93 o -16 2 2 3034.89 3648.77 989.99 o -14 2 2 217.80 430.83 1105.86 o -12 2 2 11943.28 11477.52 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2 41808.30 41588.23 1420.56 o -5 3 2 13245.00 13281.60 1357.52 o -3 3 2 5808.71 6139.24 1412.10 o -1 3 2 809364.88 740100.38 12008.31 o 1 3 2 13628.03 14285.31 1438.12 o 3 3 2 10549.99 11461.47 1393.10 o 5 3 2 296.81 493.82 1303.63 o 7 3 2 317784.72 307397.88 6676.93 o 9 3 2 27324.96 26319.55 1229.30 o 11 3 2 3569.01 3738.09 1006.58 o 13 3 2 789246.56 735182.06 41290.97 o 15 3 2 71634.62 69149.05 2859.77 o 17 3 2 3167.11 3403.93 729.34 o 19 3 2 334.70 193.99 609.88 o 21 3 2 55557.93 50363.21 3598.40 o 23 3 2 2166.84 1965.82 509.26 o -20 4 2 17091.74 14956.13 1175.88 o -18 4 2 199.24 0.00 601.74 o -16 4 2 2286.00 2098.86 667.03 o -14 4 2 2929.43 2863.18 669.09 o -12 4 2 274.02 413.47 807.80 o -10 4 2 82557.61 85752.43 4293.01 o -8 4 2 14866.86 15641.65 928.69 o -6 4 2 112019.28 112966.13 3090.27 o -4 4 2 2484.99 2584.46 917.39 o -2 4 2 1160.95 1930.33 1141.98 o 0 4 2 108539.86 109734.65 3369.53 o 2 4 2 1333.44 1964.78 1073.99 o 4 4 2 48700.28 50472.91 2584.51 o 6 4 2 113.34 757.27 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