#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202770.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_2202770_Fobs loop_ _publ_author_name 'Sun, Qiaozhen' 'Zhang, Hanhui' 'Huang, Changcang' 'Sun, Ruiqing' 'Wang, Yongjing' _publ_section_title ; Ethylenediammonium disulfidodecamolybdate(VI) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m449 _journal_page_last m451 _journal_volume 59 _journal_year 2003 _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 120.583 _cell_angle_gamma 90.000 _cell_length_a 9.9305 _cell_length_b 13.6738 _cell_length_c 8.7309 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file ob6247Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sqz in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.66 _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 2 0 0 3875.05 3303.83 50.53 o 4 0 0 17822.00 16919.29 199.66 o 6 0 0 24.88 22.82 15.48 o 8 0 0 7596.89 7590.50 173.59 o 10 0 0 757.28 732.65 28.52 o 1 1 0 23465.44 23250.68 184.18 o 3 1 0 6869.52 6928.75 64.38 o 5 1 0 9255.92 9017.48 85.57 o 7 1 0 727.69 704.12 30.97 o 9 1 0 5445.73 5376.26 184.18 o 11 1 0 2627.23 2479.91 194.77 o 0 2 0 44668.47 42098.16 340.65 o 2 2 0 216.04 205.37 8.15 o 4 2 0 3256.67 2857.23 75.79 o 6 2 0 2283.11 2336.48 61.94 o 8 2 0 7931.90 7775.49 222.48 o 10 2 0 934.32 955.13 56.23 o 1 3 0 14426.66 13476.11 398.51 o 3 3 0 3473.50 3340.50 61.12 o 5 3 0 13587.68 14206.31 304.79 o 7 3 0 137.24 126.32 15.48 o 9 3 0 356.40 330.87 28.52 o 0 4 0 132.02 119.80 6.52 o 2 4 0 3.93 26.08 10.59 o 4 4 0 347.72 428.67 18.74 o 6 4 0 3813.87 3839.26 170.33 o 8 4 0 21.19 30.15 16.30 o 10 4 0 48.94 35.86 15.48 o 1 5 0 22062.23 23374.56 324.35 o 3 5 0 104.52 102.68 21.19 o 5 5 0 10.25 16.30 18.74 o 7 5 0 41.66 39.93 17.93 o 9 5 0 894.43 902.16 23.63 o 0 6 0 1442.81 1183.32 23.63 o 2 6 0 12.99 26.89 8.15 o 4 6 0 8133.09 7922.18 193.14 o 6 6 0 195.05 211.89 18.74 o 8 6 0 6929.78 7036.33 347.17 o 10 6 0 96.29 89.65 18.74 o 1 7 0 9353.97 9667.82 172.77 o 3 7 0 1172.70 972.24 36.67 o 5 7 0 4168.03 4267.11 82.31 o 7 7 0 2612.98 2422.86 234.71 o 9 7 0 4966.95 4975.30 261.60 o 0 8 0 35773.12 36446.44 99.42 o 2 8 0 1701.43 1607.09 46.45 o 4 8 0 24755.54 23676.09 384.66 o 6 8 0 279.94 341.47 17.93 o 8 8 0 4202.83 4094.34 131.21 o 1 9 0 8320.78 8018.35 114.91 o 3 9 0 3475.30 3342.13 60.31 o 5 9 0 2621.10 2712.17 176.85 o 7 9 0 4394.05 4331.49 96.98 o 9 9 0 3084.01 2971.33 253.45 o 0 10 0 5405.86 5783.74 92.90 o 2 10 0 3188.10 3025.93 39.12 o 4 10 0 3948.20 3909.34 83.94 o 6 10 0 1679.08 1739.12 44.82 o 8 10 0 1386.31 1350.38 96.16 o 1 11 0 8955.58 8917.24 160.55 o 3 11 0 1405.35 1477.51 39.93 o 5 11 0 1839.63 1832.84 66.83 o 7 11 0 283.91 292.57 31.78 o 0 12 0 584.24 566.39 22.00 o 2 12 0 3917.91 3864.52 91.28 o 4 12 0 91.96 96.16 22.00 o 6 12 0 1997.69 1946.11 74.98 o 8 12 0 183.50 182.55 22.82 o 1 13 0 334.80 344.73 23.63 o 3 13 0 93.34 82.31 26.08 o 5 13 0 4.91 6.52 17.93 o 7 13 0 372.60 391.99 31.78 o 0 14 0 2520.09 2628.23 52.16 o 2 14 0 39.53 70.90 20.37 o 4 14 0 774.49 775.84 22.00 o 6 14 0 589.63 567.21 41.56 o 1 15 0 2222.13 2329.96 100.24 o 3 15 0 761.69 759.54 30.97 o 5 15 0 437.21 430.30 22.00 o 0 16 0 5803.12 6061.64 56.23 o 2 16 0 1568.90 1518.26 58.68 o 4 16 0 2180.09 2194.68 32.60 o 1 17 0 1024.50 1056.18 59.49 o 3 17 0 2172.18 2204.46 161.36 o -11 1 1 716.44 653.59 61.12 o -9 1 1 1108.52 1118.12 47.27 o -7 1 1 463.19 427.04 15.48 o -5 1 1 5547.02 5395.82 54.60 o -3 1 1 684.68 906.23 9.78 o -1 1 1 6011.29 6377.84 52.97 o 1 1 1 811.97 695.97 100.24 o 3 1 1 1930.69 2199.57 30.97 o 5 1 1 540.24 521.57 21.19 o 7 1 1 518.77 548.47 26.08 o 9 1 1 276.91 286.86 30.97 o -10 2 1 2465.76 2435.09 92.90 o -8 2 1 50.74 41.56 19.56 o -6 2 1 7170.95 7516.34 213.52 o -4 2 1 239.94 284.42 8.96 o -2 2 1 54829.93 53071.54 440.08 o 0 2 1 416.66 312.13 11.41 o 2 2 1 47136.77 46494.85 202.92 o 4 2 1 1934.26 2139.26 39.93 o 6 2 1 6842.16 6929.57 96.98 o 8 2 1 3.27 13.85 13.04 o 10 2 1 1017.66 944.53 92.09 o -11 3 1 1553.82 1691.85 44.82 o -9 3 1 902.62 931.49 38.30 o -7 3 1 4744.42 4669.70 111.65 o -5 3 1 10450.65 10569.97 241.23 o -3 3 1 7734.66 7884.70 50.53 o -1 3 1 40103.86 38695.72 466.97 o 1 3 1 2808.06 2765.96 68.46 o 3 3 1 25104.63 26222.01 506.90 o 5 3 1 2016.36 1997.46 27.71 o 7 3 1 7722.40 7663.84 132.84 o 9 3 1 90.89 89.65 19.56 o -10 4 1 7955.29 7827.65 726.94 o -8 4 1 26.20 24.45 28.52 o -6 4 1 33330.69 32556.66 525.65 o -4 4 1 5165.15 5219.79 92.90 o -2 4 1 35242.62 35276.98 933.94 o 0 4 1 446.56 519.13 16.30 o 2 4 1 2889.62 2413.08 99.42 o 4 4 1 9598.83 10219.54 315.39 o 6 4 1 11859.20 11778.55 211.07 o 8 4 1 1315.33 1363.42 51.34 o 10 4 1 3964.28 3861.26 487.34 o -11 5 1 1095.20 1185.76 47.27 o -9 5 1 484.86 508.53 22.00 o -7 5 1 8161.60 8499.99 238.78 o -5 5 1 10663.59 10428.99 212.70 o -3 5 1 12741.86 13303.34 428.67 o -1 5 1 18196.78 18427.78 518.31 o 1 5 1 546.14 371.62 26.89 o 3 5 1 19769.65 20036.50 353.69 o 5 5 1 5003.26 5196.16 174.40 o 7 5 1 11020.85 11287.13 483.27 o 9 5 1 618.47 625.07 67.64 o -10 6 1 858.43 836.96 48.90 o -8 6 1 266.06 280.34 20.37 o -6 6 1 11738.93 12170.55 229.00 o -4 6 1 6462.41 6760.87 249.38 o -2 6 1 26416.76 27067.94 291.75 o 0 6 1 157.46 86.39 12.22 o 2 6 1 5209.86 5022.57 114.91 o 4 6 1 8329.15 8816.19 192.33 o 6 6 1 5970.02 6115.43 162.18 o 8 6 1 958.95 985.28 32.60 o -9 7 1 1015.57 959.20 87.20 o -7 7 1 3134.10 3204.41 150.77 o -5 7 1 5204.62 5231.20 180.92 o -3 7 1 40.36 21.19 11.41 o -1 7 1 8780.41 8791.74 86.39 o 1 7 1 88.25 61.12 10.59 o 3 7 1 371.80 366.73 14.67 o 5 7 1 2593.18 2586.67 43.19 o 7 7 1 336.90 330.87 24.45 o 9 7 1 2812.07 2700.76 119.80 o -10 8 1 42.64 48.08 23.63 o -8 8 1 1005.54 1087.97 67.64 o -6 8 1 481.96 477.56 17.93 o -4 8 1 271.94 281.97 18.74 o -2 8 1 353.32 460.45 22.00 o 0 8 1 2149.69 1999.09 28.52 o 2 8 1 38.84 42.38 15.48 o 4 8 1 3910.73 3891.41 75.79 o 6 8 1 120.93 110.02 17.93 o 8 8 1 321.73 317.83 30.97 o -9 9 1 137.00 130.39 22.82 o -7 9 1 117.90 104.31 30.97 o -5 9 1 3512.92 3307.90 85.57 o -3 9 1 511.41 567.21 68.46 o -1 9 1 480.59 527.28 17.11 o 1 9 1 4359.11 4483.07 39.12 o 3 9 1 304.31 323.54 17.93 o 5 9 1 21.88 12.22 20.37 o 7 9 1 2234.05 2231.35 38.30 o -8 10 1 240.46 241.23 30.15 o -6 10 1 4853.22 4721.85 101.87 o -4 10 1 57.91 54.60 13.85 o -2 10 1 7811.11 8053.39 161.36 o 0 10 1 1846.43 1831.21 28.52 o 2 10 1 10680.47 10797.35 147.51 o 4 10 1 458.27 430.30 21.19 o 6 10 1 7523.96 7164.27 85.57 o 8 10 1 49.20 46.45 21.19 o -9 11 1 631.22 604.70 32.60 o -7 11 1 287.65 321.91 19.56 o -5 11 1 7181.27 6884.75 112.46 o -3 11 1 4414.10 4450.47 115.72 o -1 11 1 3378.96 3465.19 92.09 o 1 11 1 161.16 163.81 16.30 o 3 11 1 5352.61 5569.41 123.87 o 5 11 1 1037.43 1018.69 35.86 o 7 11 1 3183.60 3208.48 98.61 o -8 12 1 536.35 536.24 20.37 o -6 12 1 6182.87 6007.04 268.94 o -4 12 1 1019.30 992.62 40.75 o -2 12 1 4709.19 4859.58 143.43 o 0 12 1 1731.28 1682.88 41.56 o 2 12 1 5689.57 5756.03 69.27 o 4 12 1 501.62 524.02 37.49 o 6 12 1 3885.80 3725.98 65.20 o -7 13 1 949.29 890.75 102.68 o -5 13 1 1298.38 1315.34 63.57 o -3 13 1 5277.67 5191.27 152.40 o -1 13 1 2710.77 2827.08 44.82 o 1 13 1 4197.59 4120.42 109.20 o 3 13 1 6593.55 6511.50 143.43 o 5 13 1 2125.55 1994.20 65.20 o -6 14 1 1447.55 1356.09 105.94 o -4 14 1 2457.25 2433.46 58.68 o -2 14 1 1845.98 1849.13 67.64 o 0 14 1 7137.73 6987.43 195.59 o 2 14 1 2616.65 2748.03 57.05 o 4 14 1 1534.76 1470.18 45.64 o 6 14 1 711.76 592.47 80.68 o -5 15 1 1643.57 1607.09 76.61 o -3 15 1 1720.22 1694.29 35.04 o -1 15 1 660.26 722.05 32.60 o 1 15 1 1272.01 1343.86 66.01 o 3 15 1 294.09 255.08 27.71 o 5 15 1 2071.92 1991.75 112.46 o -4 16 1 1072.07 1117.30 30.97 o -2 16 1 89.92 103.50 22.00 o 0 16 1 2430.84 2528.81 66.01 o 2 16 1 73.36 82.31 37.49 o 4 16 1 877.47 827.99 52.16 o -3 17 1 459.19 472.67 22.82 o -1 17 1 3.43 15.48 16.30 o 1 17 1 276.24 293.38 35.86 o -12 0 2 3818.04 3812.36 89.65 o -10 0 2 716.51 748.13 30.97 o -8 0 2 23400.88 23542.44 440.08 o -6 0 2 2421.06 2341.37 20.37 o -4 0 2 2239.73 1680.44 37.49 o -2 0 2 5.88 11.41 4.89 o 0 0 2 68467.29 66250.19 436.00 o 2 0 2 20419.13 21715.31 49.71 o 4 0 2 13882.67 13953.67 165.44 o 6 0 2 4.49 9.78 12.22 o 8 0 2 6178.32 6000.52 106.76 o -11 1 2 3441.74 3340.50 267.31 o -9 1 2 3925.23 3815.62 127.13 o -7 1 2 12040.91 12083.35 142.62 o -5 1 2 1029.77 1337.34 16.30 o -3 1 2 55205.27 54146.46 687.82 o -1 1 2 2091.52 1835.28 22.82 o 1 1 2 45799.80 45334.35 372.43 o 3 1 2 10780.72 11367.00 255.08 o 5 1 2 10473.23 10539.82 167.07 o 7 1 2 13.35 28.52 17.93 o 9 1 2 4076.52 3978.61 116.54 o -12 2 2 2226.14 2272.91 52.16 o -10 2 2 15.16 17.11 12.22 o -8 2 2 14197.48 13894.99 395.25 o -6 2 2 1061.39 1064.33 35.04 o -4 2 2 5570.26 4610.20 144.25 o -2 2 2 4751.48 4488.78 73.35 o 0 2 2 21046.09 20239.42 383.84 o 2 2 2 22709.25 24374.51 233.89 o 4 2 2 1983.37 1861.36 30.97 o 6 2 2 690.86 711.46 55.42 o 8 2 2 3710.70 3689.30 110.83 o -11 3 2 655.48 675.60 32.60 o -9 3 2 827.92 832.07 56.23 o -7 3 2 651.52 678.86 19.56 o -5 3 2 2454.05 2395.97 31.78 o -3 3 2 10559.50 11183.64 132.02 o -1 3 2 2559.35 3034.08 101.05 o 1 3 2 2545.79 3279.38 11.41 o 3 3 2 2348.31 2603.78 20.37 o 5 3 2 2807.04 2871.09 138.54 o 7 3 2 321.98 372.43 26.89 o 9 3 2 1349.56 1259.11 104.31 o -10 4 2 188.91 162.99 29.34 o -8 4 2 49.04 39.12 11.41 o -6 4 2 1798.32 1878.47 26.08 o -4 4 2 627.77 774.21 23.63 o -2 4 2 4012.91 4008.77 78.24 o 0 4 2 744.83 878.52 17.11 o 2 4 2 724.67 766.06 22.00 o 4 4 2 1055.88 1151.53 25.26 o 6 4 2 98.78 99.42 12.22 o 8 4 2 668.30 649.52 43.19 o -11 5 2 353.35 350.43 39.93 o -9 5 2 123.82 128.76 26.89 o -7 5 2 2494.94 2550.81 68.46 o -5 5 2 58.37 66.01 10.59 o -3 5 2 2598.30 2940.36 37.49 o -1 5 2 175.30 297.46 25.26 o 1 5 2 14530.38 14947.10 290.12 o 3 5 2 683.31 735.90 18.74 o 5 5 2 1064.73 852.44 139.36 o 7 5 2 790.24 797.84 19.56 o 9 5 2 1884.82 1757.04 115.72 o -10 6 2 3.23 3.26 22.82 o -8 6 2 6747.99 6720.94 208.63 o -6 6 2 279.34 257.53 11.41 o -4 6 2 14099.88 13967.52 124.69 o -2 6 2 1823.78 1725.26 31.78 o 0 6 2 9625.06 9363.02 113.28 o 2 6 2 1971.89 2175.93 33.41 o 4 6 2 2771.23 2699.95 77.42 o 6 6 2 765.54 798.66 30.15 o 8 6 2 253.13 232.26 33.41 o -11 7 2 1544.89 1560.64 47.27 o -9 7 2 640.29 685.38 48.90 o -7 7 2 9403.21 9369.54 227.37 o -5 7 2 1054.11 1029.29 42.38 o -3 7 2 7304.99 6899.41 101.87 o -1 7 2 1550.76 1579.38 60.31 o 1 7 2 24704.68 24531.79 289.31 o 3 7 2 9.42 17.93 15.48 o 5 7 2 7634.91 7526.11 140.99 o 7 7 2 163.05 146.69 22.00 o -10 8 2 910.21 967.35 53.79 o -8 8 2 6338.58 6585.66 284.42 o -6 8 2 1378.36 1356.90 93.72 o -4 8 2 13588.68 13679.03 123.06 o -2 8 2 3126.81 3118.02 37.49 o 0 8 2 13060.75 12952.09 175.22 o 2 8 2 639.13 690.27 25.26 o 4 8 2 9285.33 9154.40 229.00 o 6 8 2 1104.28 1181.69 34.23 o 8 8 2 2575.32 2353.59 192.33 o -9 9 2 1360.16 1372.39 91.28 o -7 9 2 8639.08 8654.83 282.79 o -5 9 2 1603.84 1616.87 25.26 o -3 9 2 12795.19 12955.35 192.33 o -1 9 2 3230.17 3139.21 92.90 o 1 9 2 20476.21 20351.89 255.08 o 3 9 2 2141.63 2223.20 53.79 o 5 9 2 3099.31 3087.05 65.20 o 7 9 2 1061.40 973.06 127.95 o -10 10 2 1703.60 1735.86 50.53 o -8 10 2 2557.97 2578.52 82.31 o -6 10 2 1096.45 1083.89 43.19 o -4 10 2 2622.74 2707.28 78.24 o -2 10 2 5437.81 5319.21 136.10 o 0 10 2 3920.75 3884.89 69.27 o 2 10 2 5807.09 5842.42 91.28 o 4 10 2 5137.79 4965.52 165.44 o 6 10 2 1900.55 1837.72 94.53 o -9 11 2 1508.59 1563.90 61.94 o -7 11 2 931.44 888.30 79.87 o -5 11 2 2004.37 1987.68 88.02 o -3 11 2 2.54 -0.81 16.30 o -1 11 2 4729.46 4849.80 117.35 o 1 11 2 983.20 970.61 31.78 o 3 11 2 4880.31 4801.72 64.38 o 5 11 2 198.87 172.77 20.37 o 7 11 2 1361.44 1001.58 184.18 o -8 12 2 14.27 14.67 20.37 o -6 12 2 998.89 1023.58 46.45 o -4 12 2 78.40 86.39 18.74 o -2 12 2 4728.66 4508.33 198.03 o 0 12 2 254.10 236.34 13.04 o 2 12 2 2921.43 2864.57 57.86 o 4 12 2 15.83 28.52 21.19 o 6 12 2 397.04 322.72 61.12 o -7 13 2 138.17 124.69 28.52 o -5 13 2 374.40 347.17 22.00 o -3 13 2 323.66 312.94 30.97 o -1 13 2 663.36 638.93 30.15 o 1 13 2 1607.59 1652.73 26.89 o 3 13 2 1547.63 1498.70 52.16 o 5 13 2 948.26 906.23 65.20 o -6 14 2 166.56 198.03 25.26 o -4 14 2 1315.91 1338.16 66.01 o -2 14 2 199.00 190.70 19.56 o 0 14 2 4293.22 4369.79 71.72 o 2 14 2 518.29 487.34 27.71 o 4 14 2 245.46 234.71 36.67 o -5 15 2 37.34 52.16 24.45 o -3 15 2 352.47 403.40 23.63 o -1 15 2 250.81 238.78 30.97 o 1 15 2 4721.76 4760.97 186.62 o 3 15 2 208.02 173.59 23.63 o -4 16 2 1531.16 1475.07 57.05 o -2 16 2 331.44 342.28 38.30 o 0 16 2 4059.30 4108.19 154.84 o 2 16 2 966.64 912.75 44.01 o -3 17 2 2550.85 2646.98 72.53 o -1 17 2 1786.50 1734.23 102.68 o 1 17 2 2473.69 2505.17 103.50 o -11 1 3 48.49 67.64 31.78 o -9 1 3 818.26 815.77 32.60 o -7 1 3 442.59 485.71 14.67 o -5 1 3 2202.48 2131.92 62.75 o -3 1 3 2728.08 3197.07 63.57 o -1 1 3 18439.96 19322.60 299.90 o 1 1 3 1173.28 1149.90 32.60 o 3 1 3 11938.33 12239.82 257.53 o 5 1 3 279.88 308.87 13.85 o 7 1 3 1423.44 1466.11 71.72 o -12 2 3 264.25 244.49 21.19 o -10 2 3 4198.76 2976.22 823.92 o -8 2 3 2960.40 3067.49 72.53 o -6 2 3 4844.84 4493.67 73.35 o -4 2 3 10229.87 10873.95 122.24 o -2 2 3 4340.33 4453.73 84.76 o 0 2 3 27.64 29.34 21.19 o 2 2 3 4363.90 4523.82 116.54 o 4 2 3 1345.61 1012.17 190.70 o 6 2 3 2907.57 2757.81 30.15 o 8 2 3 989.32 946.98 41.56 o -11 3 3 194.57 197.22 21.19 o -9 3 3 9122.77 9441.26 255.90 o -7 3 3 328.65 292.57 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