#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011301.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_2011301_Fobs loop_ _publ_author_name 'Chen, Zhen' 'Wang, Ru-Ji' 'Huang, Xiao-Ying' 'Li, Jing' _publ_section_title ; Molecular building blocks for solid-state chalcogenides: solvothermal synthesis of [Mn(en)~3~]Te~4~ and [Fe(en)~3~]~2~(Sb~2~Se~5~) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1100 _journal_page_last 1103 _journal_volume 56 _journal_year 2000 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.7740 _cell_length_b 11.7390 _cell_length_c 18.2390 _exptl_crystal_F_000 2112.00 _reflns_d_resolution_high 0.8100 _[local]_cod_data_source_file da1117IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' TRY in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 653.88 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 2 0 0 427562.59 410158.38 15363.82 o 4 0 0 21622.12 23380.93 356.54 o 6 0 0 18768.51 19141.03 1882.62 o 8 0 0 370.38 -198.18 305.06 o 10 0 0 43701.28 41344.48 595.80 o 12 0 0 7163.27 7127.67 393.21 o 14 0 0 3259.79 4288.28 614.19 o 16 0 0 5591.33 6685.06 464.64 o 18 0 0 40.85 -141.85 636.46 o 2 1 0 55.73 334.49 158.55 o 4 1 0 156146.72 153997.16 1092.92 o 6 1 0 35965.52 38194.11 1171.90 o 8 1 0 29408.25 29061.29 475.19 o 10 1 0 1331.88 1047.28 302.62 o 12 1 0 1818.28 2363.99 324.70 o 14 1 0 956.04 2197.06 1251.82 o 16 1 0 2900.78 4297.29 1120.11 o 18 1 0 3493.76 3928.70 482.80 o 0 2 0 46735.23 54174.55 2812.85 o 2 2 0 47.80 406.83 167.18 o 4 2 0 78885.91 80224.89 2058.02 o 6 2 0 6451.27 17780.44 9638.17 o 8 2 0 5394.30 19223.20 10738.04 o 10 2 0 781.03 5503.00 2840.77 o 12 2 0 54.03 555.67 620.79 o 14 2 0 1042.35 1694.54 763.58 o 16 2 0 5961.60 5927.33 435.59 o 18 2 0 404.48 2437.85 669.17 o 2 3 0 5985.30 7447.20 1592.37 o 4 3 0 6366.96 10168.74 4195.95 o 6 3 0 129.60 152.27 302.76 o 8 3 0 14.30 2272.42 1664.61 o 10 3 0 347.13 1963.54 734.38 o 12 3 0 207.67 501.12 602.68 o 14 3 0 1619.95 1716.94 354.51 o 16 3 0 9640.92 9284.76 671.51 o 18 3 0 6876.23 6741.83 554.52 o 0 4 0 38448.78 47271.41 2846.31 o 2 4 0 618.40 1579.56 453.29 o 4 4 0 9323.43 9569.61 291.34 o 6 4 0 5218.30 5705.58 453.29 o 8 4 0 5637.33 4769.10 403.63 o 10 4 0 12164.06 11431.17 1744.32 o 12 4 0 27264.24 24751.25 1451.93 o 14 4 0 670.16 75.43 1087.51 o 16 4 0 4326.31 5172.67 457.11 o 18 4 0 1312.07 3313.03 654.68 o 2 5 0 35252.05 38024.45 648.92 o 4 5 0 39082.49 39317.52 796.40 o 6 5 0 36.57 -56.81 472.25 o 8 5 0 1697.28 3553.06 1539.52 o 10 5 0 2056.58 4530.66 1889.44 o 12 5 0 5464.92 5443.74 392.08 o 14 5 0 2199.90 2170.41 379.17 o 16 5 0 112.62 718.58 365.47 o 18 5 0 20.61 -672.58 951.33 o 0 6 0 178.17 863.04 309.22 o 2 6 0 24614.59 26219.50 440.08 o 4 6 0 92473.40 93672.65 2208.69 o 6 6 0 22412.80 21784.95 1031.46 o 8 6 0 51.37 582.16 323.23 o 10 6 0 1550.60 1410.15 490.37 o 12 6 0 11146.00 10245.54 776.15 o 14 6 0 5176.30 5326.52 564.53 o 16 6 0 69.51 529.77 668.10 o 2 7 0 296.20 2738.83 1391.19 o 4 7 0 3092.07 6692.61 2695.86 o 6 7 0 8352.23 7974.38 376.84 o 8 7 0 15.84 861.79 754.63 o 10 7 0 6004.81 8906.64 1342.81 o 12 7 0 88.45 2983.02 1265.24 o 14 7 0 3691.16 3996.14 436.38 o 16 7 0 3875.08 3098.10 465.80 o 0 8 0 56495.11 60879.38 885.16 o 2 8 0 740.70 898.83 928.95 o 4 8 0 68789.58 69913.49 1393.32 o 6 8 0 36702.14 39300.94 3268.27 o 8 8 0 13.64 6921.63 3225.44 o 10 8 0 1519.62 2852.96 379.89 o 12 8 0 216.34 86.95 491.43 o 14 8 0 211.43 131.17 637.63 o 16 8 0 717.25 1250.54 641.04 o 2 9 0 12051.84 11954.14 473.41 o 4 9 0 18311.31 17720.66 1233.91 o 6 9 0 6589.73 6271.58 531.93 o 8 9 0 401.66 -524.97 524.97 o 10 9 0 2.81 -118.44 532.96 o 12 9 0 5660.30 4919.17 1151.65 o 14 9 0 9758.43 9235.42 588.65 o 0 10 0 80179.41 81940.06 1096.21 o 2 10 0 29550.47 29248.09 892.94 o 4 10 0 490.15 823.58 398.23 o 6 10 0 594.95 609.07 454.35 o 8 10 0 287.12 -94.70 484.31 o 10 10 0 338.55 1121.47 343.86 o 12 10 0 21.55 147.93 441.02 o 14 10 0 2831.16 4509.86 785.10 o 2 11 0 15756.95 14318.88 1189.80 o 4 11 0 17109.18 15823.91 585.96 o 6 11 0 400.27 502.42 538.28 o 8 11 0 150.47 17.79 571.94 o 10 11 0 91.04 -261.65 593.18 o 12 11 0 1100.09 1626.04 708.38 o 0 12 0 1545.38 2637.78 382.40 o 2 12 0 276.40 479.05 577.03 o 4 12 0 360.83 -41.14 599.48 o 6 12 0 596.06 -267.58 585.28 o 8 12 0 4248.49 3344.95 470.01 o 10 12 0 790.20 436.45 1041.26 o 2 13 0 8065.13 6920.37 508.97 o 4 13 0 2729.85 2483.23 462.11 o 6 13 0 2610.43 2425.24 442.98 o 8 13 0 6267.86 5346.53 859.26 o 0 14 0 13039.53 11196.86 982.87 o 2 14 0 4562.74 3571.74 922.35 o 4 14 0 26.27 -207.14 976.05 o 1 1 1 55655.48 52750.81 2797.08 o 2 1 1 2243.89 2381.71 120.88 o 3 1 1 17606.51 17062.67 654.68 o 4 1 1 4569.98 4558.10 461.17 o 5 1 1 11975.11 11688.19 387.86 o 6 1 1 18474.67 18875.94 1600.47 o 7 1 1 341.99 131.01 303.23 o 8 1 1 1181.48 1150.16 510.61 o 9 1 1 217.68 275.47 262.58 o 10 1 1 25682.41 25615.06 2351.47 o 11 1 1 73.58 -167.96 698.37 o 12 1 1 540.99 428.86 481.56 o 13 1 1 8226.32 7702.91 447.54 o 14 1 1 1743.18 1139.01 363.32 o 15 1 1 11703.49 11480.36 796.18 o 16 1 1 500.03 339.41 653.40 o 17 1 1 2430.96 2650.76 956.02 o 18 1 1 3742.09 4496.23 918.72 o 19 1 1 656.23 -1012.28 1012.28 o 0 2 1 165626.23 193264.28 5455.65 o 1 2 1 29800.00 30360.90 892.94 o 2 2 1 7132.91 6795.31 358.67 o 3 2 1 28048.12 26203.11 338.49 o 4 2 1 7003.55 7151.18 235.80 o 5 2 1 7799.42 7650.48 678.12 o 6 2 1 4724.73 5173.07 235.45 o 7 2 1 3084.03 3983.07 951.54 o 8 2 1 327.50 1225.02 959.43 o 9 2 1 15854.39 14668.74 851.38 o 10 2 1 18318.75 19707.43 2575.45 o 11 2 1 224.81 -27.26 440.22 o 12 2 1 6786.01 6015.47 962.84 o 13 2 1 2222.64 2852.76 435.17 o 14 2 1 24.12 750.02 461.17 o 15 2 1 4944.66 4771.04 713.07 o 16 2 1 31.45 -576.41 576.41 o 17 2 1 4150.35 3705.90 452.09 o 18 2 1 77.82 -352.57 613.53 o 19 2 1 1063.81 956.02 1100.08 o 1 3 1 95111.13 112087.87 3472.86 o 2 3 1 56297.76 59053.29 3436.85 o 3 3 1 1457.71 3934.40 1928.66 o 4 3 1 2448.08 2414.41 197.18 o 5 3 1 16906.71 23334.77 4402.88 o 6 3 1 14865.63 13129.77 525.32 o 7 3 1 2499.35 11226.80 6054.06 o 8 3 1 3211.49 3056.70 551.11 o 9 3 1 1417.24 3234.90 1100.93 o 10 3 1 15630.97 15679.28 465.54 o 11 3 1 394.95 226.58 437.72 o 12 3 1 7462.23 7262.17 429.92 o 13 3 1 989.47 747.09 482.48 o 14 3 1 1802.20 2933.01 798.53 o 15 3 1 3.97 88.49 436.45 o 16 3 1 979.40 835.24 381.23 o 17 3 1 67.13 -367.60 560.63 o 18 3 1 14.51 -248.76 605.17 o 19 3 1 99.02 -274.49 908.71 o 0 4 1 36459.08 43738.23 2745.30 o 1 4 1 13111.12 14848.76 744.61 o 2 4 1 38654.30 41121.61 2691.17 o 3 4 1 32200.17 37594.22 1834.25 o 4 4 1 6769.71 7309.25 354.40 o 5 4 1 23511.18 25767.69 1184.26 o 6 4 1 4887.99 7438.94 2426.91 o 7 4 1 14840.44 12068.10 1181.91 o 8 4 1 2856.06 5287.17 1826.36 o 9 4 1 1543.51 7659.71 3884.59 o 10 4 1 21.98 -301.13 430.42 o 11 4 1 65.02 7556.77 4025.03 o 12 4 1 13.12 66.27 523.46 o 13 4 1 314.53 958.73 713.07 o 14 4 1 170.54 281.35 386.43 o 15 4 1 1074.62 1071.70 938.97 o 16 4 1 271.80 -333.00 559.52 o 17 4 1 3536.93 4471.62 461.24 o 18 4 1 14.15 926.61 548.97 o 1 5 1 28622.71 32782.84 461.96 o 2 5 1 310.92 -308.91 357.60 o 3 5 1 58617.44 58116.14 3098.42 o 4 5 1 7739.22 6990.12 772.53 o 5 5 1 29025.51 27119.78 823.25 o 6 5 1 64407.43 61251.09 2189.50 o 7 5 1 61.72 199.45 340.67 o 8 5 1 7318.77 6954.82 347.47 o 9 5 1 851.61 665.93 505.07 o 10 5 1 5673.06 5041.48 626.33 o 11 5 1 2460.78 2985.02 480.14 o 12 5 1 313.33 568.72 523.20 o 13 5 1 4956.46 5596.26 660.01 o 14 5 1 4421.80 4684.98 416.37 o 15 5 1 331.92 149.44 788.30 o 16 5 1 3275.49 3819.80 444.44 o 17 5 1 251.67 445.12 487.39 o 18 5 1 132.37 72.03 1124.80 o 0 6 1 23498.72 25769.92 414.25 o 1 6 1 2918.91 4191.12 331.81 o 2 6 1 21734.66 23484.19 888.46 o 3 6 1 38361.68 42436.58 576.83 o 4 6 1 293.26 1936.53 982.87 o 5 6 1 19646.84 19681.75 599.27 o 6 6 1 6130.66 6842.49 595.01 o 7 6 1 293.29 393.79 444.44 o 8 6 1 1665.09 1859.69 338.63 o 9 6 1 330.39 3122.54 1228.16 o 10 6 1 253.48 42.71 484.08 o 11 6 1 154.03 2372.04 1234.98 o 12 6 1 1760.73 1398.40 625.27 o 13 6 1 661.87 -364.06 597.32 o 14 6 1 0.02 345.35 593.00 o 15 6 1 1190.32 2105.24 771.46 o 16 6 1 622.48 1124.31 473.81 o 17 6 1 49.33 827.72 607.37 o 1 7 1 7107.95 8204.79 741.20 o 2 7 1 138.19 -113.05 371.71 o 3 7 1 163.52 8.36 392.55 o 4 7 1 1233.53 1442.65 262.13 o 5 7 1 227.88 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359.31 o 6 11 1 1043.65 792.20 498.25 o 7 11 1 1472.05 1896.64 380.05 o 8 11 1 363.15 557.92 575.52 o 9 11 1 429.45 646.91 570.08 o 10 11 1 1263.06 2199.60 1401.42 o 11 11 1 2255.78 1377.29 1310.21 o 12 11 1 1837.57 845.63 708.38 o 0 12 1 978.14 420.42 557.49 o 1 12 1 1199.04 653.25 605.35 o 2 12 1 3.06 -556.36 556.36 o 3 12 1 3850.19 3395.10 412.56 o 4 12 1 189.25 1169.86 342.35 o 5 12 1 1885.27 1964.57 389.55 o 6 12 1 142.45 -113.49 605.31 o 7 12 1 250.05 -91.32 876.10 o 8 12 1 100.82 1187.62 432.95 o 9 12 1 270.59 427.98 611.32 o 10 12 1 151.12 -672.58 994.38 o 1 13 1 1889.70 1915.95 854.58 o 2 13 1 502.39 704.12 485.62 o 3 13 1 213.29 45.08 466.43 o 4 13 1 82.79 -435.85 614.92 o 5 13 1 361.05 497.49 503.63 o 6 13 1 104.29 -65.63 581.54 o 7 13 1 917.03 2676.68 737.79 o 8 13 1 452.64 1419.32 647.86 o 0 14 1 2968.63 670.45 1120.11 o 1 14 1 473.29 713.07 692.61 o 2 14 1 1392.43 667.89 1140.57 o 3 14 1 2055.32 3335.62 744.61 o 4 14 1 124.63 449.66 1041.26 o 1 0 2 135655.52 121151.45 4302.93 o 2 0 2 52437.63 53799.84 2113.21 o 3 0 2 208215.41 206588.56 2565.43 o 4 0 2 54629.49 57846.63 1323.85 o 5 0 2 12431.76 12855.73 1428.27 o 6 0 2 4215.19 4217.24 348.65 o 7 0 2 3716.85 4167.18 1104.56 o 8 0 2 41224.77 39033.65 3181.54 o 9 0 2 2501.20 2589.07 708.59 o 10 0 2 5387.87 5559.77 420.68 o 11 0 2 24644.51 24700.07 2631.71 o 12 0 2 6122.95 5991.54 389.07 o 13 0 2 6334.74 6188.59 431.16 o 14 0 2 12182.51 12867.63 1090.92 o 15 0 2 1114.61 1130.83 483.94 o 16 0 2 825.56 1368.52 403.08 o 17 0 2 2720.03 3104.95 465.38 o 18 0 2 451.19 812.67 697.65 o 19 0 2 1464.93 1574.47 699.43 o 1 1 2 9561.52 9800.84 300.27 o 2 1 2 8939.20 9616.08 301.34 o 3 1 2 66440.80 66122.35 2642.79 o 4 1 2 22360.17 22559.00 746.74 o 5 1 2 40860.97 43349.29 4982.33 o 6 1 2 12336.76 11667.05 305.19 o 7 1 2 2252.61 6031.43 2974.61 o 8 1 2 335.11 3135.68 1708.30 o 9 1 2 6445.13 7820.80 840.30 o 10 1 2 1840.22 2354.28 385.73 o 11 1 2 3634.73 4530.10 700.71 o 12 1 2 10.24 -40.27 632.09 o 13 1 2 298.47 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681.67 1285.53 362.08 o 7 3 2 4182.31 4492.09 261.67 o 8 3 2 902.57 950.77 223.16 o 9 3 2 2158.16 2512.45 642.10 o 10 3 2 2330.49 3326.41 976.26 o 11 3 2 2232.45 2681.52 393.62 o 12 3 2 361.27 1375.05 1301.04 o 13 3 2 6707.68 6156.07 829.86 o 14 3 2 2572.00 2373.99 392.39 o 15 3 2 6221.14 6383.29 561.33 o 16 3 2 3109.55 3434.20 412.19 o 17 3 2 626.94 356.65 980.74 o 18 3 2 1378.87 1552.97 433.37 o 0 4 2 21204.52 25096.40 1351.98 o 1 4 2 1925.90 2662.94 189.88 o 2 4 2 4106.20 3992.63 209.89 o 3 4 2 8528.01 9197.70 1614.96 o 4 4 2 4983.17 5503.78 241.48 o 5 4 2 24598.61 23808.28 1219.00 o 6 4 2 374.49 1518.71 772.53 o 7 4 2 336.38 513.06 249.33 o 8 4 2 12095.79 11133.86 609.50 o 9 4 2 25420.17 25263.88 540.66 o 10 4 2 3493.00 4067.08 934.49 o 11 4 2 9128.26 8823.16 446.42 o 12 4 2 32.31 267.96 382.02 o 13 4 2 4322.79 3983.64 390.42 o 14 4 2 225.68 302.09 507.86 o 15 4 2 9491.55 8617.78 528.02 o 16 4 2 359.72 797.91 589.69 o 17 4 2 456.26 -386.52 580.19 o 18 4 2 0.67 213.54 933.43 o 1 5 2 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