#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210014.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_2210014_Fobs loop_ _publ_author_name 'Lorenz, Peter' 'Jung, Walter' _publ_section_title ; MgIr~3~Si~7~, a new magnesium iridium silicide with the ScRh~3~Si~7~ type structure ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i173 _journal_page_last i175 _journal_volume 62 _journal_year 2006 _space_group_IT_number 167 _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 7.5232 _cell_length_b 7.5232 _cell_length_c 19.9590 _exptl_crystal_F_000 2046.00 _reflns_d_resolution_high 0.7538 _[local]_cod_data_source_file wm2021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MGIR58 MgIr3Si7 R-3c abs num' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1110.70 _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' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, 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' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' '-y+2/3, -x+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' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' '-y+1/3, -x+2/3, z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x-y, -y, -z-1/2' '-x, -x+y, -z-1/2' 'y, x, -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' 'x-y+2/3, -y+1/3, -z-1/6' '-x+2/3, -x+y+1/3, -z-1/6' 'y+2/3, x+1/3, -z-1/6' '-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' 'x-y+1/3, -y+2/3, -z+1/6' '-x+1/3, -x+y+2/3, -z+1/6' 'y+1/3, x+2/3, -z+1/6' 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 264025.63 257657.05 3921.64 o 0 3 0 1233662.13 1253353.25 40791.66 o -2 4 0 300280.00 299740.59 3266.99 o -1 5 0 59351.07 59071.35 1174.32 o -3 6 0 658392.31 655118.13 13178.22 o 0 6 0 863339.94 875861.00 26126.98 o -2 7 0 115108.92 115866.88 1330.97 o -4 8 0 92257.42 89705.30 1486.40 o -1 8 0 104754.84 104920.45 1151.46 o -3 9 0 381084.72 363890.59 7476.62 o -2 3 1 81979.02 83528.96 1493.18 o -1 4 1 132.26 72.99 868.71 o -3 5 1 4126.44 4046.28 768.61 o -5 6 1 31719.26 33532.03 1047.16 o -2 6 1 2139.78 2385.28 942.35 o -4 7 1 24096.20 23808.48 746.94 o -1 7 1 5754.61 6233.41 890.11 o -6 8 1 4746.69 4772.48 760.60 o -3 8 1 4509.67 3987.45 782.23 o -8 9 1 52242.75 49152.99 1115.99 o -5 9 1 23087.29 22086.47 928.36 o -2 9 1 48530.30 48250.10 2058.46 o 0 1 2 7367.25 6691.63 853.98 o -2 2 2 2094.84 2106.23 917.13 o -1 3 2 3888.67 2756.54 869.99 o -3 4 2 12895.92 13477.27 836.39 o 0 4 2 22785.90 24229.40 1291.19 o -5 5 2 7986.85 8620.51 1358.42 o -2 5 2 10105.92 10170.63 854.44 o -4 6 2 42.96 14.34 752.94 o -1 6 2 475.80 1447.55 965.00 o -6 7 2 15004.09 14965.80 972.57 o -3 7 2 34355.59 34696.71 773.49 o 0 7 2 19193.63 17458.27 1261.31 o -8 8 2 6502.17 5078.82 1213.43 o -5 8 2 30564.14 31603.86 891.16 o -2 8 2 7189.50 6414.67 834.72 o -7 9 2 825.83 732.93 1039.96 o -4 9 2 147.60 -430.51 861.01 o -1 9 2 8385.18 8209.03 963.12 o -1 2 3 924983.19 901699.38 17236.00 o -2 4 3 972191.44 959417.06 13116.49 o -4 5 3 655083.25 639382.94 7739.15 o -1 5 3 529321.81 528449.06 6235.54 o -3 6 3 5998.66 7157.17 807.37 o -5 7 3 359166.38 363060.75 5625.93 o -2 7 3 410392.44 407288.59 5835.35 o -7 8 3 238393.11 236837.08 4426.35 o -4 8 3 376877.69 376769.81 4216.07 o -1 8 3 219639.42 224847.28 2341.64 o -6 9 3 5332.04 3457.93 933.14 o -3 9 3 2.84 499.08 852.04 o -1 1 4 1616.59 1640.49 634.50 o 0 2 4 7895.44 7254.95 902.88 o -2 3 4 48128.86 44753.25 804.81 o -4 4 4 11903.19 11345.91 960.81 o -1 4 4 36787.10 34398.35 769.26 o -3 5 4 559.16 592.16 617.36 o 0 5 4 77778.61 81845.95 1559.17 o -5 6 4 13830.20 13622.57 853.09 o -2 6 4 10835.33 10464.29 781.04 o -7 7 4 77326.09 78216.81 1735.51 o -4 7 4 81026.62 82153.29 914.05 o -1 7 4 21653.07 22876.02 1018.70 o -6 8 4 586.25 1063.35 866.50 o -3 8 4 1827.73 1704.20 782.18 o 0 8 4 7560.04 6854.33 1464.88 o -8 9 4 798.88 -1534.63 3069.26 o -5 9 4 2733.83 2711.45 823.31 o -2 9 4 15927.40 15156.18 1486.95 o -1 3 5 10483.22 10223.31 576.77 o -3 4 5 42220.55 40950.93 768.10 o -2 5 5 8207.04 7820.95 575.63 o -4 6 5 42685.75 43393.61 843.73 o -1 6 5 29624.41 30730.47 862.98 o -6 7 5 30111.78 30371.77 1222.85 o -3 7 5 5806.42 6395.92 635.80 o -5 8 5 3525.66 3412.71 761.71 o -2 8 5 52700.35 51982.90 2292.62 o -7 9 5 3597.11 1931.78 1329.71 o -4 9 5 23909.13 23707.03 898.45 o 0 0 6 1112888.50 1083755.75 18026.19 o -1 2 6 307485.38 304369.69 2575.51 o -3 3 6 1035264.13 1013578.44 12400.65 o 0 3 6 1197469.63 1232820.88 26275.39 o -2 4 6 180442.52 174104.02 1472.76 o -4 5 6 217623.77 218331.06 1994.62 o -1 5 6 228088.81 233255.30 2029.70 o -6 6 6 451040.38 445038.25 11956.29 o -3 6 6 725549.13 733066.06 6593.12 o 0 6 6 503365.72 511441.91 6676.81 o -5 7 6 84625.99 85373.07 1017.74 o -2 7 6 132240.14 139039.23 1647.21 o -7 8 6 82067.61 79827.32 2168.65 o -4 8 6 87118.67 85751.66 1800.55 o -1 8 6 51958.62 55176.25 1461.29 o -6 9 6 380090.91 384959.03 5616.96 o -3 9 6 313916.25 323880.13 8013.45 o -2 3 7 19608.84 18551.74 497.20 o -1 4 7 671.98 980.92 519.29 o -3 5 7 13587.09 13569.94 587.82 o -5 6 7 12244.76 12359.46 776.60 o -2 6 7 26197.77 26612.79 718.74 o -4 7 7 9225.49 9331.73 830.24 o -1 7 7 5651.47 5070.53 978.63 o -6 8 7 10986.94 10433.84 1099.60 o -3 8 7 8050.17 7534.80 782.42 o -5 9 7 36745.54 35150.12 1291.79 o -2 9 7 26172.74 21684.04 1625.45 o 0 1 8 87525.30 85297.91 1015.77 o -2 2 8 1579.72 1781.68 595.66 o -1 3 8 359.62 448.08 445.04 o -3 4 8 16869.88 15486.55 511.67 o 0 4 8 101381.38 96961.53 1703.43 o -5 5 8 13714.63 13430.68 957.77 o -2 5 8 4675.65 5627.14 640.16 o -4 6 8 7919.84 8007.36 689.58 o -1 6 8 6813.42 6625.22 661.87 o -6 7 8 16814.46 17538.62 888.39 o -3 7 8 14258.08 13890.93 755.94 o 0 7 8 52366.14 57253.69 1642.95 o -8 8 8 23811.06 21711.97 1706.48 o -5 8 8 7596.74 7413.03 877.09 o -2 8 8 15813.60 13509.11 1197.85 o -7 9 8 1030.15 600.58 2494.09 o -4 9 8 2311.65 1992.37 997.43 o -1 2 9 1066237.75 1024696.06 17266.41 o -2 4 9 370288.03 354162.41 2565.35 o -4 5 9 511220.50 518839.38 3334.27 o -1 5 9 501424.53 517837.28 3868.36 o -3 6 9 18266.32 17903.88 652.02 o -5 7 9 355484.50 359774.63 3042.99 o -2 7 9 357352.44 368665.34 5337.08 o -7 8 9 349958.78 329472.13 8598.68 o -4 8 9 225623.80 226027.67 2779.20 o -1 8 9 347296.88 351360.03 8995.65 o -6 9 9 2533.92 3244.69 1033.98 o -3 9 9 3284.03 3154.90 1142.24 o -1 1 10 26499.74 25536.62 684.65 o 0 2 10 14472.78 13178.00 628.06 o -2 3 10 6415.86 5848.81 415.95 o -4 4 10 52135.87 53662.47 900.17 o -1 4 10 3388.47 3718.43 436.22 o -3 5 10 15455.34 15465.24 590.87 o 0 5 10 1055.35 1389.15 799.94 o -5 6 10 438.97 898.47 641.45 o -2 6 10 2004.70 2058.98 499.39 o -7 7 10 42913.68 41842.29 1671.76 o -4 7 10 7682.46 7700.44 680.21 o -1 7 10 9075.32 8227.67 731.12 o -6 8 10 22537.25 21254.50 1004.02 o -3 8 10 13297.87 13536.20 879.56 o 0 8 10 33932.56 37665.33 3381.94 o -5 9 10 133.05 617.62 908.92 o -1 3 11 7619.65 7418.25 455.60 o -3 4 11 1416.38 2220.17 550.37 o -2 5 11 10497.70 11587.91 543.41 o -4 6 11 26295.30 26630.84 591.75 o -1 6 11 9750.92 10926.62 694.76 o -6 7 11 6380.60 5942.65 904.43 o -3 7 11 4195.22 4108.21 665.28 o -5 8 11 7402.11 5762.75 845.00 o -2 8 11 13635.47 12956.85 1000.19 o -4 9 11 30810.73 30974.76 3967.16 o 0 0 12 835324.19 818617.25 22337.38 o -1 2 12 148019.06 142981.75 1181.53 o -3 3 12 1034192.13 1002962.38 11931.21 o 0 3 12 917574.25 892745.75 14623.30 o -2 4 12 86171.95 88229.20 873.63 o -4 5 12 151959.34 156077.66 1162.85 o -1 5 12 145779.02 149363.11 1369.60 o -6 6 12 449841.72 458446.00 3600.31 o -3 6 12 679522.88 699027.25 6930.46 o 0 6 12 411674.03 428930.94 6183.24 o -5 7 12 82744.06 83922.99 864.44 o -2 7 12 53027.05 54221.91 824.91 o -7 8 12 33763.72 30642.46 1144.86 o -4 8 12 59597.09 59028.94 923.16 o -1 8 12 52800.04 50543.74 1661.20 o -2 3 13 7079.57 6626.11 503.60 o -1 4 13 29994.13 30644.58 596.29 o -3 5 13 6807.73 7219.69 450.96 o -5 6 13 22365.20 23160.48 710.89 o -2 6 13 36963.21 40453.41 664.36 o -4 7 13 4045.80 2881.20 670.50 o -1 7 13 25235.57 24978.75 823.45 o -6 8 13 42971.66 42372.95 1814.08 o -3 8 13 3535.92 4139.55 933.53 o 0 1 14 7433.13 6826.50 525.08 o -2 2 14 454.77 685.72 634.71 o -1 3 14 7603.77 7923.22 496.29 o -3 4 14 7445.97 7972.65 447.86 o 0 4 14 1946.42 2426.93 672.17 o -5 5 14 63897.27 66584.61 1017.96 o -2 5 14 2015.51 2264.58 431.51 o -4 6 14 1724.08 2199.30 568.88 o -1 6 14 17252.80 17306.86 603.47 o -6 7 14 7215.47 4769.13 821.98 o -3 7 14 35423.68 37888.54 826.66 o 0 7 14 43378.73 39608.54 1809.36 o -5 8 14 3609.08 4154.36 951.46 o -2 8 14 2626.58 2527.18 1001.25 o -1 2 15 508111.34 510737.78 3893.66 o -2 4 15 534030.00 545537.25 4466.24 o -4 5 15 338424.56 352261.31 3093.08 o -1 5 15 419257.31 440700.44 3473.05 o -3 6 15 1305.45 1300.04 520.60 o -5 7 15 286119.81 291551.28 3485.81 o -2 7 15 251813.30 258080.58 2159.88 o -4 8 15 261098.53 246801.84 5499.94 o -1 1 16 19693.39 19646.37 779.62 o 0 2 16 345.92 -222.10 586.24 o -2 3 16 8.06 -123.67 443.28 o -4 4 16 35221.44 37383.27 822.63 o -1 4 16 18796.01 18393.66 479.79 o -3 5 16 1862.75 2716.96 537.64 o 0 5 16 424.53 645.95 744.04 o -5 6 16 983.40 1087.32 691.50 o -2 6 16 1247.61 1255.85 587.71 o -4 7 16 29309.23 28915.38 801.76 o -1 7 16 15711.40 15245.23 847.05 o -1 3 17 38496.70 40615.25 639.12 o -3 4 17 140.58 325.63 518.99 o -2 5 17 2702.04 2088.73 518.24 o -4 6 17 1316.51 2398.05 658.76 o -1 6 17 16842.53 17150.95 696.02 o -6 7 17 2678.31 2453.13 1328.11 o -3 7 17 14596.61 15507.60 815.81 o 0 0 18 1045592.38 1074779.13 12212.35 o -1 2 18 153791.80 148539.89 1046.22 o -3 3 18 493708.31 522675.59 6493.74 o 0 3 18 482467.41 493015.34 3608.52 o -2 4 18 181671.53 190340.25 1407.15 o -4 5 18 57026.92 58390.30 709.10 o -1 5 18 55863.23 55865.75 1225.49 o -6 6 18 446688.53 422564.41 12031.62 o -3 6 18 329596.84 333395.41 2975.89 o 0 6 18 437400.72 431438.53 14526.25 o -5 7 18 88986.91 79722.60 3918.11 o -2 7 18 83735.07 77369.02 2517.67 o -2 3 19 23627.37 24952.04 525.96 o -1 4 19 637.99 646.19 483.29 o -3 5 19 2087.61 1525.24 611.95 o -5 6 19 18259.46 18240.35 1296.99 o -2 6 19 2942.76 2143.58 617.69 o 0 1 20 5639.09 5602.82 679.90 o -2 2 20 945.01 796.40 677.41 o -1 3 20 719.81 920.67 503.00 o -3 4 20 12875.64 11961.02 777.82 o 0 4 20 14262.00 12740.70 824.63 o -5 5 20 3258.30 4033.45 965.99 o -2 5 20 663.96 719.35 617.92 o -4 6 20 882.96 483.64 691.33 o -1 6 20 86.77 402.08 780.41 o -1 2 21 310023.44 311103.50 3624.20 o -2 4 21 406339.22 413636.97 2279.10 o -4 5 21 293638.13 305962.69 5220.73 o -1 5 21 250333.91 268806.63 2870.66 o -3 6 21 3561.47 4207.08 1458.12 o -1 1 22 4050.23 3339.83 660.79 o 0 2 22 173.82 1184.57 757.22 o -2 3 22 4203.29 3554.14 594.55 o -4 4 22 1420.77 65.16 1002.41 o -1 4 22 5594.02 3706.25 603.36 o -3 5 22 1643.36 1352.18 683.97 o -1 3 23 1122.45 1379.80 629.10 o -3 4 23 11712.92 9677.15 765.52 o 0 0 24 423450.84 429996.31 34926.11 o -1 2 24 75358.67 71618.45 1693.10 o -3 3 24 399657.25 387089.69 10879.01 o 0 3 24 450499.31 441627.75 8345.05 o -2 4 24 58388.32 49754.95 1366.13 o -2 3 25 8959.81 8532.62 812.40 o 0 1 26 9098.75 7865.69 905.56 o