#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/08/2010800.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_2010800_Fobs loop_ _publ_author_name 'Panneerselvam, Kaliyamoorthy' 'Lu, Tian-Huey' 'Tung, Shu-Fang' 'Dash, Aswini K.' 'Mathur, Pradeep' _publ_section_title ; Mixed-chalcogenide double-butterfly complex [{(CO)~6~Fe~2~SSe}~2~{\m-C(H)---C(H)}] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 438 _journal_page_last 439 _journal_volume 56 _journal_year 2000 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.5310 _cell_length_b 44.7590 _cell_length_c 16.2240 _exptl_crystal_F_000 3088.00 _reflns_d_resolution_high 0.7711 _[local]_cod_data_source_file da1109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N1286-AD3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 900.31 _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+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x, y+1/2, z+1/2' '-x, -y+1, z+1' 'x+1/4, -y+5/4, z+5/4' '-x+1/4, y+5/4, z+5/4' 'x+1/2, y, z+1/2' '-x+1/2, -y+1/2, z+1' 'x+3/4, -y+3/4, z+5/4' '-x+3/4, y+3/4, z+5/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' 'x+3/4, -y+5/4, z+3/4' '-x+3/4, y+5/4, z+3/4' 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 19 -19 6367.23 6486.14 527.97 o 1 21 -19 2610.56 2851.02 510.19 o 1 23 -19 2608.35 3091.48 507.06 o 0 18 -18 9027.32 9260.84 521.69 o 2 18 -18 21073.42 21199.14 916.88 o 2 20 -18 955.02 693.15 481.96 o 0 22 -18 14444.34 16105.57 791.43 o 2 22 -18 4230.59 4720.33 494.51 o 2 24 -18 548.52 246.73 724.52 o 0 26 -18 6192.60 5130.16 538.42 o 2 26 -18 8560.16 8219.54 583.38 o 0 30 -18 17878.55 19610.01 968.11 o 1 17 -17 6383.51 6959.74 454.78 o 3 17 -17 7321.90 6548.87 519.60 o 1 19 -17 6360.94 6746.46 473.60 o 3 19 -17 229.01 41.82 631.47 o 1 21 -17 5067.53 4787.24 446.42 o 3 21 -17 6601.37 6830.10 543.65 o 1 23 -17 2984.08 2176.68 444.33 o 3 23 -17 9358.55 7971.76 562.47 o 1 25 -17 181.98 470.46 596.97 o 3 25 -17 199.25 15.68 682.70 o 1 27 -17 5883.11 6607.42 497.65 o 3 27 -17 7161.00 6068.99 569.78 o 1 29 -17 7408.67 6813.37 538.42 o 1 31 -17 392.87 541.56 478.83 o 1 33 -17 3451.40 3125.98 514.37 o 0 16 -16 5489.03 5391.52 409.83 o 2 16 -16 13424.28 12020.90 562.47 o 4 16 -16 517.03 10.45 450.60 o 2 18 -16 2595.19 3429.16 408.78 o 4 18 -16 714.14 295.87 647.15 o 0 20 -16 1076.46 1410.35 375.33 o 2 20 -16 15580.01 15438.56 724.52 o 4 20 -16 4141.69 4714.06 515.42 o 2 22 -16 4461.34 4569.78 426.55 o 4 22 -16 6059.11 5343.43 549.92 o 0 24 -16 12700.40 11015.15 550.97 o 2 24 -16 8344.08 11100.88 515.42 o 4 24 -16 4319.50 4556.19 522.74 o 2 26 -16 1078.68 1067.43 447.46 o 0 28 -16 20877.62 20480.89 892.84 o 2 28 -16 8551.35 8520.64 546.78 o 2 30 -16 331.07 521.69 434.92 o 0 32 -16 705.00 14.64 635.65 o 2 32 -16 522.17 15.68 663.88 o 2 34 -16 1572.56 2142.18 504.97 o 0 36 -16 5666.69 6464.18 522.74 o 1 15 -15 227.20 707.79 330.37 o 3 15 -15 1525.58 2454.78 399.37 o 5 15 -15 9905.64 10480.91 573.97 o 1 17 -15 54.23 11.50 465.24 o 3 17 -15 714.04 1135.39 382.64 o 5 17 -15 35.32 438.05 668.06 o 1 19 -15 4252.66 4638.78 393.10 o 3 19 -15 12230.76 11827.48 591.74 o 5 19 -15 2098.87 1412.44 510.19 o 1 21 -15 3488.06 3240.98 395.19 o 3 21 -15 10314.92 10626.23 566.65 o 5 21 -15 3219.68 2129.64 530.06 o 1 23 -15 8823.82 9479.34 460.01 o 3 23 -15 4034.28 4085.72 463.15 o 1 25 -15 1012.42 1658.13 380.55 o 3 25 -15 12530.58 12313.63 679.56 o 1 27 -15 11002.71 10777.82 533.19 o 3 27 -15 2902.79 2691.06 472.56 o 1 29 -15 2251.16 2928.38 400.42 o 3 29 -15 5955.37 4921.06 536.33 o 1 31 -15 1049.67 989.02 408.78 o 3 31 -15 2118.88 1741.76 487.19 o 1 33 -15 1792.30 2110.82 434.92 o 3 33 -15 3903.23 4287.50 512.28 o 1 35 -15 9329.21 10292.72 548.88 o 3 35 -15 2881.32 2586.51 536.33 o 1 37 -15 5366.11 5860.94 509.15 o 1 39 -15 3204.95 3967.59 532.15 o 0 14 -14 3182.09 4356.50 348.14 o 2 14 -14 4700.79 5917.40 386.83 o 4 14 -14 6926.35 6651.32 463.15 o 2 16 -14 16907.95 16264.49 702.56 o 4 16 -14 2393.30 3202.30 416.10 o 0 18 -14 15598.22 16863.54 676.42 o 2 18 -14 2661.96 3142.70 375.33 o 4 18 -14 3046.20 3728.17 427.60 o 2 20 -14 9586.90 9045.47 457.92 o 4 20 -14 581.51 12.55 603.24 o 0 22 -14 23367.24 22370.07 779.93 o 2 22 -14 7089.81 7417.66 433.87 o 4 22 -14 5357.68 5186.61 485.10 o 2 24 -14 7928.03 5902.76 446.42 o 4 24 -14 18987.58 22318.84 940.93 o 0 26 -14 35992.65 34885.48 917.93 o 2 26 -14 823.41 1009.93 371.14 o 4 26 -14 6851.73 6297.95 524.83 o 2 28 -14 366.71 337.69 581.29 o 4 28 -14 2843.19 2636.69 508.10 o 0 30 -14 8100.63 8774.69 484.06 o 2 30 -14 4495.14 4044.95 444.33 o 4 30 -14 681.73 14.64 704.65 o 2 32 -14 2769.72 2769.47 454.78 o 4 32 -14 9796.90 8843.69 587.56 o 0 34 -14 24374.05 24789.31 924.20 o 2 34 -14 7680.68 7216.93 538.42 o 2 36 -14 5243.93 5623.62 517.51 o 0 38 -14 18658.33 17066.37 809.20 o 2 38 -14 16688.98 16077.35 870.88 o 2 40 -14 2454.86 2998.43 542.60 o 0 42 -14 4373.77 4775.74 533.19 o 1 13 -13 7819.52 7892.31 419.24 o 3 13 -13 14743.87 17043.37 713.02 o 5 13 -13 1396.79 2028.23 415.05 o 1 15 -13 13759.57 12823.82 583.38 o 3 15 -13 12714.61 12743.32 570.83 o 5 15 -13 3253.23 3339.25 456.87 o 1 17 -13 4248.30 3978.04 346.05 o 3 17 -13 14875.63 15722.93 709.88 o 5 17 -13 4373.95 4261.36 461.06 o 1 19 -13 4796.93 6146.36 358.60 o 3 19 -13 7500.23 7300.57 417.15 o 5 19 -13 2628.20 3328.80 464.19 o 1 21 -13 2659.95 2890.74 341.87 o 3 21 -13 1330.23 1738.63 371.14 o 5 21 -13 171.45 63.77 627.29 o 1 23 -13 25290.13 24569.76 785.15 o 3 23 -13 11260.25 10630.41 641.92 o 5 23 -13 6064.37 6317.82 536.33 o 1 25 -13 39193.13 38549.88 944.07 o 3 25 -13 16066.61 16790.36 791.43 o 5 25 -13 2554.80 2105.59 521.69 o 1 27 -13 1434.36 1472.03 362.78 o 3 27 -13 3588.91 3193.93 430.74 o 5 27 -13 70.58 14.64 693.15 o 1 29 -13 18623.55 18785.13 779.93 o 3 29 -13 403.22 468.37 570.83 o 5 29 -13 823.20 14.64 724.52 o 1 31 -13 576.75 348.14 381.60 o 3 31 -13 3421.07 3872.45 462.10 o 1 33 -13 5357.73 4967.06 454.78 o 3 33 -13 6855.56 7295.34 522.74 o 1 35 -13 2923.24 4094.09 448.51 o 3 35 -13 1530.43 1062.20 470.46 o 1 37 -13 19849.10 18928.36 911.66 o 3 37 -13 1849.83 2430.73 496.60 o 1 39 -13 4105.06 4470.46 501.83 o 3 39 -13 7939.30 6533.19 587.56 o 1 41 -13 971.56 316.78 684.79 o 1 43 -13 4493.10 6083.63 532.15 o 1 45 -13 2357.16 2239.41 519.60 o 0 12 -12 84877.95 77400.85 1031.89 o 2 12 -12 6317.14 5972.81 323.05 o 4 12 -12 32272.35 30765.25 879.25 o 6 12 -12 8281.08 8801.87 555.15 o 2 14 -12 18399.00 18059.57 617.88 o 4 14 -12 770.74 445.37 366.96 o 6 14 -12 11430.00 10685.82 570.83 o 0 16 -12 7206.99 6713.01 329.33 o 2 16 -12 10116.63 10151.58 481.96 o 4 16 -12 12207.43 12179.81 543.65 o 6 16 -12 1972.18 1590.17 503.92 o 2 18 -12 2254.85 3089.38 333.51 o 4 18 -12 4507.59 3823.31 411.92 o 6 18 -12 1272.99 19.86 500.78 o 0 20 -12 105985.52 105916.23 1267.12 o 2 20 -12 11911.56 11937.26 555.15 o 4 20 -12 3329.67 3256.66 416.10 o 6 20 -12 697.38 641.92 679.56 o 2 22 -12 11673.76 10365.91 534.24 o 4 22 -12 3522.79 3242.02 432.83 o 6 22 -12 3683.65 2680.60 557.24 o 0 24 -12 50033.16 54248.76 996.34 o 2 24 -12 13002.54 11940.39 601.15 o 4 24 -12 13991.67 15199.15 698.38 o 6 24 -12 4207.22 4954.52 550.97 o 2 26 -12 3806.45 3156.30 391.01 o 4 26 -12 8306.45 10511.23 518.56 o 0 28 -12 35040.18 36395.14 898.06 o 2 28 -12 4471.18 4072.13 399.37 o 4 28 -12 5903.88 5830.63 494.51 o 2 30 -12 3939.37 4671.19 424.46 o 4 30 -12 6160.60 6235.22 517.51 o 0 32 -12 29062.67 29352.81 880.29 o 2 32 -12 13814.79 13560.88 654.47 o 4 32 -12 1125.59 12.55 709.88 o 2 34 -12 16901.83 17459.47 830.11 o 4 34 -12 6481.75 6508.09 520.65 o 0 36 -12 36973.00 37162.53 1017.25 o 2 36 -12 14523.79 14102.44 659.70 o 4 36 -12 1812.32 2836.38 502.87 o 2 38 -12 9069.10 9799.26 539.47 o 4 38 -12 4056.14 3694.72 560.38 o 0 40 -12 12420.95 11465.75 577.10 o 2 40 -12 1347.79 844.75 470.46 o 2 42 -12 2609.40 3543.12 513.33 o 0 44 -12 1233.31 2420.28 466.28 o 2 44 -12 4969.54 4223.73 554.10 o 1 11 -11 15357.15 15681.11 541.56 o 3 11 -11 36225.71 36868.75 821.74 o 5 11 -11 1658.31 2365.91 396.24 o 7 11 -11 2229.83 2567.69 524.83 o 1 13 -11 85850.53 87148.88 1046.52 o 3 13 -11 42988.61 40466.24 870.88 o 5 13 -11 13670.91 14444.31 703.61 o 1 15 -11 68205.66 70303.10 977.52 o 3 15 -11 37721.75 40399.33 868.79 o 5 15 -11 4803.10 5211.70 442.24 o 1 17 -11 1751.15 1775.22 281.23 o 3 17 -11 1437.69 792.47 325.14 o 5 17 -11 10296.50 9496.07 499.74 o 1 19 -11 3761.43 5071.61 316.78 o 3 19 -11 21882.93 22037.61 728.70 o 5 19 -11 2206.19 1572.40 452.69 o 1 21 -11 77290.78 81572.30 1110.30 o 3 21 -11 2486.04 2921.06 341.87 o 5 21 -11 14316.20 13395.70 702.56 o 1 23 -11 26819.22 25197.04 737.06 o 3 23 -11 11203.66 12663.86 583.38 o 5 23 -11 1568.26 345.01 662.83 o 1 25 -11 18478.56 18619.95 690.01 o 3 25 -11 571.13 221.64 374.28 o 5 25 -11 275.48 484.06 609.51 o 1 27 -11 41632.25 41106.07 916.88 o 3 27 -11 24888.27 26458.93 844.75 o 5 27 -11 406.39 284.37 651.33 o 1 29 -11 11088.11 12360.68 565.60 o 3 29 -11 5086.50 6188.18 448.51 o 5 29 -11 11980.20 13066.37 605.33 o 1 31 -11 2570.23 3416.62 368.01 o 3 31 -11 118.90 11.50 565.60 o 5 31 -11 45.22 13.59 683.74 o 1 33 -11 6400.42 5823.31 426.55 o 3 33 -11 10715.62 10830.10 611.60 o 5 33 -11 4491.21 4564.55 578.15 o 1 35 -11 10350.96 11348.65 508.10 o 3 35 -11 1786.89 2426.55 417.15 o 5 35 -11 3939.54 5159.43 576.06 o 1 37 -11 2916.83 2428.64 422.37 o 3 37 -11 2612.44 1886.04 469.42 o 1 39 -11 6638.73 6935.69 488.24 o 3 39 -11 311.35 481.96 455.83 o 1 41 -11 3152.27 3672.76 461.06 o 3 41 -11 8251.33 8266.59 595.92 o 1 43 -11 2457.37 2604.28 479.87 o 3 43 -11 472.00 617.88 512.28 o 1 45 -11 193.69 20.91 456.87 o 1 47 -11 200.41 20.91 489.28 o 1 49 -11 3816.21 3987.45 552.01 o 0 10 -10 28572.37 28082.56 604.29 o 2 10 -10 37751.05 36994.21 711.97 o 4 10 -10 25748.90 25464.69 736.02 o 6 10 -10 8220.51 8864.60 498.69 o 2 12 -10 3124.28 3147.93 270.78 o 4 12 -10 3841.52 3684.26 352.33 o 6 12 -10 3726.05 3657.08 456.87 o 0 14 -10 92544.39 91316.15 1008.89 o 2 14 -10 18208.11 17944.57 590.69 o 4 14 -10 25638.27 27307.86 786.20 o 6 14 -10 1797.15 2475.69 454.78 o 2 16 -10 46961.81 48660.68 853.11 o 4 16 -10 19014.71 18270.76 718.24 o 6 16 -10 4306.92 4102.45 489.28 o 0 18 -10 14630.24 15969.66 538.42 o 2 18 -10 54040.83 51671.65 901.20 o 4 18 -10 8829.39 10005.21 431.78 o 6 18 -10 1700.02 2159.96 476.74 o 2 20 -10 5380.43 4741.24 333.51 o 4 20 -10 7401.01 7671.71 427.60 o 6 20 -10 2153.30 2752.74 494.51 o 0 22 -10 163025.41 171735.30 1504.44 o 2 22 -10 10655.10 11614.20 562.47 o 4 22 -10 12179.93 11303.70 576.06 o 6 22 -10 4561.27 3990.59 516.47 o 2 24 -10 4525.57 4117.09 345.01 o 4 24 -10 9235.77 9146.88 471.51 o 6 24 -10 3885.14 4184.00 524.83 o 0 26 -10 28217.37 29153.13 746.47 o 2 26 -10 47457.69 49171.92 962.88 o 4 26 -10 4809.99 5213.79 443.28 o 6 26 -10 5706.98 5132.25 572.92 o 2 28 -10 14847.38 15058.01 693.15 o 4 28 -10 14975.87 15491.88 676.42 o 6 28 -10 8726.49 8447.46 605.33 o 0 30 -10 28113.77 29662.28 812.34 o 2 30 -10 28827.25 29911.10 848.93 o 4 30 -10 11043.81 11303.70 526.92 o 6 30 -10 3017.16 4030.31 570.83 o 2 32 -10 1679.36 1942.50 374.28 o 4 32 -10 7356.15 7146.88 516.47 o 0 34 -10 6947.95 6212.22 441.19 o 2 34 -10 24122.68 25645.55 857.29 o 4 34 -10 4970.72 5583.89 502.87 o 2 36 -10 25501.66 27729.19 946.16 o 4 36 -10 3228.52 4241.50 483.01 o 0 38 -10 18729.36 18450.58 838.47 o 2 38 -10 2085.25 1692.63 432.83 o 4 38 -10 1223.49 853.11 486.15 o 2 40 -10 4446.12 3746.99 483.01 o 4 40 -10 4724.82 5367.48 535.28 o 0 42 -10 23608.79 26792.44 962.88 o 2 42 -10 8473.10 8510.18 546.78 o 4 42 -10 2320.06 1674.85 541.56 o 2 44 -10 4495.20 5320.43 533.19 o 0 46 -10 3017.96 3255.62 493.47 o 2 46 -10 4563.50 3852.58 533.19 o 2 48 -10 824.87 935.70 502.87 o 0 50 -10 27575.95 27946.65 1174.07 o 1 9 -9 89498.67 89239.83 914.79 o 3 9 -9 53432.47 49505.43 834.29 o 5 9 -9 12026.47 13716.66 595.92 o 7 9 -9 9102.85 8609.50 556.19 o 1 11 -9 61094.30 60449.48 786.20 o 3 11 -9 19291.25 21835.83 624.15 o 5 11 -9 14361.03 15069.51 691.06 o 7 11 -9 243.65 601.15 648.20 o 1 13 -9 77238.89 76754.74 899.11 o 3 13 -9 46641.22 43764.71 832.20 o 5 13 -9 2369.02 2065.86 391.01 o 7 13 -9 3021.78 4031.36 516.47 o 1 15 -9 10342.20 9285.93 439.10 o 3 15 -9 4140.92 3809.72 316.78 o 5 15 -9 11550.06 10668.05 483.01 o 7 15 -9 1845.21 2346.05 516.47 o 1 17 -9 53506.24 55166.68 829.06 o 3 17 -9 45976.22 46309.41 884.47 o 5 17 -9 27432.25 29976.96 894.93 o 7 17 -9 1239.58 1019.34 533.19 o 1 19 -9 44317.85 42788.24 766.33 o 3 19 -9 9613.80 9186.61 420.28 o 5 19 -9 17175.50 16519.58 672.24 o 7 19 -9 1208.57 836.38 524.83 o 1 21 -9 3131.30 3998.95 294.82 o 3 21 -9 28725.35 28995.26 792.47 o 5 21 -9 7877.50 7622.57 493.47 o 7 21 -9 3034.59 2433.87 560.38 o 1 23 -9 85938.82 85155.15 1081.02 o 3 23 -9 17952.71 17418.69 705.70 o 5 23 -9 81.04 270.78 401.46 o 1 25 -9 17197.61 18846.81 638.79 o 3 25 -9 30611.70 32285.38 872.97 o 5 25 -9 3195.33 3537.89 450.60 o 1 27 -9 4932.66 4133.82 326.19 o 3 27 -9 2090.16 3267.12 372.19 o 5 27 -9 17259.68 16786.18 787.24 o 1 29 -9 2713.91 3403.03 320.96 o 3 29 -9 27022.94 29487.68 915.84 o 5 29 -9 1682.33 2313.64 483.01 o 1 31 -9 19454.42 21592.24 715.11 o 3 31 -9 39288.03 40970.16 1041.30 o 5 31 -9 13912.77 13288.01 710.92 o 1 33 -9 3133.52 3594.35 387.87 o 3 33 -9 4026.79 4067.95 434.92 o 5 33 -9 959.74 239.41 515.42 o 1 35 -9 17846.55 18597.99 726.61 o 3 35 -9 3659.08 4304.23 455.83 o 5 35 -9 115.60 996.34 483.01 o 1 37 -9 954.89 1107.16 370.10 o 3 37 -9 8093.46 8312.59 504.97 o 5 37 -9 4500.84 3939.36 572.92 o 1 39 -9 1426.52 2038.68 407.74 o 3 39 -9 6977.36 7943.53 538.42 o 5 39 -9 1869.75 1226.34 537.38 o 1 41 -9 5025.78 4476.73 466.28 o 3 41 -9 7365.94 6230.00 548.88 o 1 43 -9 13754.75 15075.78 762.15 o 3 43 -9 5457.26 5968.63 546.78 o 1 45 -9 1377.52 347.10 462.10 o 3 45 -9 3972.57 4700.46 537.38 o 1 47 -9 1834.72 2679.56 473.60 o 3 47 -9 312.93 19.86 529.01 o 1 49 -9 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