#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217033.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_2217033_Fobs loop_ _publ_author_name 'Xu, Xin' _publ_section_title ; Redetermination of dicerium(III) tris(sulfate) tetrahydrate ; _journal_coeditor_code FI2049 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i1 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.572 _cell_angle_gamma 90.000 _cell_length_a 13.1257 _cell_length_b 7.2520 _cell_length_c 13.3823 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file fi2049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dsh27 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 423.87 _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+1/2, -z+1/2' '-x, -y, -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 132005.63 125248.91 5264.99 o 6 0 0 156289.95 125854.00 10481.10 o 8 0 0 26866.24 28660.09 1350.14 o 10 0 0 32.21 38.15 11.88 o 12 0 0 48152.31 46934.70 2149.66 o 14 0 0 28682.22 27968.77 1320.59 o 2 1 0 36264.73 43900.20 1924.06 o 3 1 0 14257.22 15711.64 341.18 o 4 1 0 61123.64 54947.24 3708.66 o 5 1 0 198.50 210.67 8.64 o 7 1 0 1128.14 1165.78 29.34 o 8 1 0 30857.21 31353.36 853.19 o 9 1 0 337.29 340.92 18.61 o 10 1 0 43805.80 43525.07 952.05 o 11 1 0 11.75 13.59 8.96 o 12 1 0 668.77 671.83 36.71 o 13 1 0 1623.78 1549.41 77.02 o 14 1 0 8249.31 7642.80 288.67 o 15 1 0 30.69 8.57 15.23 o 1 2 0 11258.61 12654.80 260.34 o 2 2 0 34801.83 35620.49 938.47 o 4 2 0 14175.83 15218.07 333.34 o 5 2 0 16866.12 17186.39 376.37 o 7 2 0 12.14 17.06 5.61 o 8 2 0 25302.95 26633.25 522.66 o 9 2 0 17509.57 18637.99 420.71 o 10 2 0 13585.04 14782.33 397.46 o 11 2 0 19.95 11.48 9.69 o 12 2 0 41856.54 44290.71 1142.14 o 13 2 0 1028.03 984.81 48.81 o 14 2 0 13630.13 13766.50 381.73 o 15 2 0 86.50 85.51 24.50 o 1 3 0 37.21 37.28 5.22 o 2 3 0 85219.96 80515.35 2834.71 o 3 3 0 421.09 512.53 18.88 o 4 3 0 70607.98 67929.84 3021.20 o 5 3 0 81.66 56.19 6.37 o 6 3 0 578.94 589.93 22.33 o 7 3 0 1014.38 1050.48 35.95 o 8 3 0 8246.26 8008.34 190.87 o 9 3 0 12.34 20.65 6.72 o 10 3 0 34176.52 36434.04 807.76 o 11 3 0 144.35 161.62 20.03 o 12 3 0 10171.81 10217.54 288.52 o 13 3 0 1915.27 1791.95 73.00 o 14 3 0 8923.15 8637.94 253.01 o 0 4 0 109616.99 102944.48 4711.81 o 1 4 0 2112.36 2158.32 48.68 o 2 4 0 30946.99 32954.97 924.13 o 3 4 0 20322.27 20970.32 406.65 o 4 4 0 14259.97 14733.21 326.63 o 5 4 0 88.52 148.63 17.43 o 6 4 0 117141.07 113283.45 5208.24 o 7 4 0 597.19 556.42 29.09 o 8 4 0 35345.04 35935.96 912.65 o 9 4 0 2549.29 2417.54 81.98 o 10 4 0 24711.80 25260.74 652.40 o 11 4 0 1503.47 1364.45 73.47 o 12 4 0 42200.06 47166.20 1483.65 o 13 4 0 17.64 15.51 18.47 o 1 5 0 4965.38 5067.83 119.14 o 2 5 0 26357.96 27426.45 587.79 o 3 5 0 171.12 185.86 11.90 o 4 5 0 28145.64 29963.39 744.23 o 5 5 0 2858.44 2764.07 83.16 o 6 5 0 538.85 518.25 22.34 o 7 5 0 9772.04 9946.59 271.64 o 8 5 0 14197.92 14186.23 379.28 o 9 5 0 1.55 7.85 8.63 o 10 5 0 26344.38 27914.02 723.84 o 11 5 0 3083.62 3010.72 103.43 o 12 5 0 2722.64 2611.79 121.43 o 0 6 0 84103.89 86925.68 5824.89 o 1 6 0 10862.27 10744.29 241.91 o 2 6 0 22003.98 22458.86 487.53 o 3 6 0 24862.86 24998.67 678.25 o 4 6 0 15118.51 15070.04 387.93 o 5 6 0 24.38 62.55 13.74 o 6 6 0 42753.67 43202.38 2288.39 o 7 6 0 443.73 460.49 36.66 o 8 6 0 15152.26 15397.80 496.72 o 9 6 0 1665.73 1768.85 83.94 o 10 6 0 2040.73 1959.57 91.19 o 11 6 0 4133.19 4036.61 158.12 o 1 7 0 1893.14 1895.96 56.03 o 2 7 0 7991.26 7599.09 207.75 o 3 7 0 32.79 35.61 9.72 o 4 7 0 26359.57 27176.86 685.76 o 5 7 0 2016.46 1966.99 88.73 o 6 7 0 1271.09 1190.43 64.14 o 7 7 0 2911.88 2942.79 122.50 o 8 7 0 18830.23 18850.07 862.54 o 9 7 0 29.70 42.36 17.89 o 0 8 0 54604.77 54466.61 2349.66 o 1 8 0 1043.45 1007.99 44.25 o 2 8 0 6690.65 6648.37 187.27 o 3 8 0 12865.80 12400.63 329.99 o 4 8 0 17082.42 16655.29 434.94 o 5 8 0 7870.06 7780.49 273.03 o -15 0 1 20354.77 18961.33 921.11 o -13 0 1 1127.74 1124.66 95.15 o -11 0 1 63742.90 63747.98 1963.38 o -9 0 1 5165.03 5450.31 253.41 o -7 0 1 13523.72 13999.43 423.92 o -5 0 1 9850.59 9852.25 379.67 o -3 0 1 8155.01 8483.07 363.65 o -1 0 1 518.66 614.66 30.66 o 3 0 1 1875.87 2052.02 56.97 o 5 0 1 1059.70 1065.49 35.08 o 7 0 1 1288.34 1453.41 46.41 o 9 0 1 1226.42 1244.59 56.77 o 11 0 1 78.46 129.25 19.27 o 13 0 1 1021.91 1028.88 91.84 o 15 0 1 5139.24 4921.85 289.10 o -15 1 1 14860.37 13456.05 476.98 o -14 1 1 2194.17 2039.57 102.69 o -13 1 1 16386.16 16399.65 443.05 o -12 1 1 18.53 34.70 11.35 o -11 1 1 1743.30 1800.99 55.78 o -10 1 1 1317.12 1384.41 58.74 o -9 1 1 6361.83 6586.36 179.69 o -8 1 1 565.04 609.88 24.12 o -7 1 1 51223.32 47474.78 1154.38 o -6 1 1 2113.97 2394.57 101.79 o -5 1 1 9376.77 9550.24 239.53 o -4 1 1 3337.41 3422.35 90.26 o -3 1 1 7583.25 8402.31 258.47 o -2 1 1 659.58 781.47 23.14 o -1 1 1 27826.36 28074.12 1144.87 o 0 1 1 501.63 575.35 15.18 o 2 1 1 1367.33 1461.87 32.91 o 5 1 1 2738.68 2527.81 51.32 o 6 1 1 8.00 8.43 3.72 o 7 1 1 4195.06 4240.01 85.18 o 8 1 1 384.33 399.80 21.30 o 9 1 1 60.99 79.94 8.18 o 10 1 1 13.59 18.15 10.32 o 11 1 1 102.41 124.51 17.16 o 12 1 1 0.03 0.00 8.20 o 13 1 1 333.92 329.35 83.73 o 14 1 1 318.16 218.77 35.08 o 15 1 1 23.03 33.19 18.88 o -15 2 1 10493.24 9990.15 288.43 o -14 2 1 110.75 109.38 19.62 o -13 2 1 3730.47 3544.32 118.28 o -12 2 1 240.79 217.58 22.85 o -11 2 1 41919.65 42747.42 1101.40 o -10 2 1 1506.90 1486.82 71.04 o -9 2 1 22223.71 22452.98 491.78 o -8 2 1 2229.13 2374.06 62.55 o -7 2 1 3190.53 3202.20 79.62 o -6 2 1 5700.43 5943.12 132.14 o -5 2 1 61899.02 55056.44 2861.98 o -4 2 1 1312.23 1355.67 40.44 o -3 2 1 8994.80 9864.13 247.35 o -2 2 1 5636.91 5966.85 152.30 o -1 2 1 16936.10 18783.33 892.94 o 0 2 1 1144.32 1203.96 36.02 o 1 2 1 4178.35 4523.36 91.25 o 6 2 1 515.63 492.01 15.04 o 7 2 1 187.90 240.49 14.51 o 8 2 1 8.26 30.86 6.86 o 9 2 1 1127.19 1112.52 38.36 o 10 2 1 97.57 116.86 16.46 o 11 2 1 287.99 271.58 24.36 o 12 2 1 217.33 215.32 23.13 o 13 2 1 633.62 645.26 38.56 o 14 2 1 1.30 0.00 17.23 o 15 2 1 2139.26 2056.68 108.47 o -14 3 1 55.10 63.60 16.21 o -13 3 1 22231.09 23437.42 624.28 o -12 3 1 1263.15 1186.27 54.00 o -11 3 1 1056.14 992.34 46.74 o -10 3 1 2691.90 2697.26 120.01 o -9 3 1 13476.13 13814.96 364.01 o -8 3 1 63.59 72.70 9.57 o -7 3 1 20019.23 21028.39 539.01 o -6 3 1 1860.03 2012.47 65.03 o -5 3 1 1008.86 963.39 29.22 o -4 3 1 6732.19 7338.73 166.33 o -3 3 1 7742.13 8245.33 184.51 o -1 3 1 13221.94 14093.69 274.04 o 0 3 1 881.50 965.34 36.62 o 1 3 1 13758.14 14797.18 286.96 o 2 3 1 1107.82 1100.88 27.94 o 3 3 1 2986.36 3262.08 64.50 o 4 3 1 690.74 731.10 21.64 o 5 3 1 6359.56 6644.58 138.82 o 6 3 1 241.86 266.86 12.70 o 7 3 1 3120.53 3322.80 89.45 o 8 3 1 398.30 400.93 20.78 o 9 3 1 45.95 83.32 24.13 o 10 3 1 1123.48 1107.56 40.68 o 11 3 1 617.16 707.44 38.82 o 12 3 1 64.19 59.94 15.13 o 13 3 1 173.94 180.81 23.65 o 14 3 1 257.00 211.85 27.02 o -13 4 1 1055.02 1048.36 119.88 o -12 4 1 1538.51 1527.30 80.75 o -11 4 1 20686.38 20901.57 680.22 o -10 4 1 87.85 77.93 13.76 o -9 4 1 20073.74 20533.22 533.57 o -8 4 1 916.56 945.98 41.46 o -7 4 1 918.62 915.71 44.47 o -6 4 1 110.01 126.53 13.17 o -5 4 1 29695.85 31135.67 682.13 o -4 4 1 86.04 81.45 8.46 o -3 4 1 11997.27 12491.91 245.96 o -2 4 1 6.75 16.90 6.46 o -1 4 1 3093.14 2852.19 61.96 o 0 4 1 47.10 51.84 6.84 o 1 4 1 4669.08 4838.57 138.34 o 2 4 1 29.55 30.40 5.52 o 3 4 1 49.65 82.69 6.73 o 4 4 1 126.69 136.17 10.90 o 5 4 1 27.32 43.97 6.53 o 6 4 1 246.31 258.78 15.88 o 7 4 1 145.42 116.37 14.85 o 8 4 1 78.36 79.87 13.83 o 9 4 1 2862.75 2853.73 94.21 o 10 4 1 351.17 363.42 27.38 o 11 4 1 47.81 96.32 26.89 o 12 4 1 63.24 47.99 19.84 o 13 4 1 1673.80 1720.51 90.64 o -12 5 1 98.93 173.22 30.76 o -11 5 1 1619.60 1560.31 82.92 o -10 5 1 1584.10 1401.08 58.61 o -9 5 1 6559.53 6107.42 178.57 o -8 5 1 1688.76 1591.34 62.29 o -7 5 1 12687.30 12945.60 345.21 o -6 5 1 814.43 773.29 43.24 o -5 5 1 4479.17 4324.63 121.60 o -4 5 1 6778.02 6689.19 179.41 o -3 5 1 3223.90 3038.93 108.20 o -2 5 1 2952.39 2875.75 89.59 o -1 5 1 7983.92 8131.72 183.98 o 0 5 1 198.88 215.56 15.96 o 1 5 1 3671.26 3666.44 89.70 o 2 5 1 717.35 691.27 24.55 o 3 5 1 1380.16 1403.06 75.85 o 4 5 1 1257.79 1176.63 61.76 o 5 5 1 615.60 619.66 36.08 o 6 5 1 147.49 141.80 15.03 o 7 5 1 1852.63 1723.92 64.61 o 8 5 1 13.54 19.32 10.39 o 9 5 1 8.25 12.41 9.15 o 10 5 1 16.28 19.06 20.24 o 11 5 1 151.79 159.09 42.37 o 12 5 1 49.93 44.47 20.37 o -11 6 1 24051.28 24887.48 1352.26 o -10 6 1 1070.94 1077.75 61.42 o -9 6 1 5269.00 4958.08 183.48 o -8 6 1 2306.48 2276.87 98.86 o -7 6 1 5160.85 4841.80 177.19 o -6 6 1 35.15 109.87 39.86 o -5 6 1 15884.40 15983.76 410.75 o -4 6 1 87.39 103.43 15.07 o -3 6 1 5372.01 5107.79 125.93 o -2 6 1 274.10 248.66 15.70 o -1 6 1 3494.89 3291.58 84.17 o 0 6 1 246.72 224.65 15.27 o 1 6 1 8955.89 8999.55 205.20 o 2 6 1 11.37 20.30 6.19 o 3 6 1 460.76 438.58 32.98 o 4 6 1 62.83 78.81 13.03 o 5 6 1 446.05 437.72 58.91 o 6 6 1 210.28 253.31 48.63 o 7 6 1 289.37 273.11 29.69 o 8 6 1 493.38 475.61 41.15 o 9 6 1 272.93 336.53 54.65 o 10 6 1 3.22 0.00 12.85 o 11 6 1 304.92 290.92 34.33 o -9 7 1 1007.94 894.30 57.01 o -8 7 1 1206.47 1073.57 62.19 o -7 7 1 12173.96 11539.58 384.64 o -6 7 1 1284.51 1130.55 61.90 o -5 7 1 3490.84 3408.03 199.17 o -4 7 1 2840.58 2653.22 85.58 o -3 7 1 2828.90 2671.22 119.75 o -2 7 1 1003.09 955.78 34.51 o -1 7 1 3977.27 3861.35 98.76 o 0 7 1 523.52 465.43 22.56 o 1 7 1 2135.74 2015.82 68.42 o 2 7 1 793.77 811.46 43.16 o 3 7 1 330.74 275.80 21.57 o 4 7 1 1788.92 1653.40 60.38 o 5 7 1 884.10 793.48 37.28 o 6 7 1 1.27 9.69 11.62 o 7 7 1 44.01 96.25 29.65 o 8 7 1 394.88 328.60 36.39 o 9 7 1 115.05 119.53 24.33 o -5 8 1 3469.98 3461.47 235.23 o -4 8 1 542.71 521.58 31.69 o -3 8 1 2395.24 2322.55 79.84 o -2 8 1 1090.86 1125.78 48.04 o -1 8 1 176.36 192.85 19.86 o 0 8 1 10.75 12.36 10.06 o 1 8 1 2849.21 2798.46 91.43 o 2 8 1 528.10 509.20 30.25 o 3 8 1 861.62 868.86 40.95 o 4 8 1 1.06 0.00 9.35 o 5 8 1 485.13 435.53 40.44 o -14 0 2 2899.89 2686.73 174.48 o -12 0 2 4838.24 4928.65 179.15 o -10 0 2 9994.82 10618.78 473.84 o -8 0 2 37665.47 36552.01 1548.85 o -6 0 2 1621.75 1807.52 82.83 o -4 0 2 46257.73 40085.38 1231.00 o -2 0 2 47645.29 46034.55 1387.69 o 0 0 2 30769.73 26822.79 1147.13 o 2 0 2 21908.18 17028.20 1257.10 o 6 0 2 32176.49 27846.12 1492.17 o 8 0 2 27067.41 26250.68 1282.83 o 10 0 2 43719.05 42259.70 1384.10 o 12 0 2 5544.71 5440.05 302.46 o 14 0 2 438.66 543.29 74.25 o -15 1 2 12.38 15.01 16.96 o -14 1 2 1934.46 1735.64 70.52 o -13 1 2 17.07 25.80 11.08 o -12 1 2 10225.18 9769.06 331.44 o -11 1 2 234.07 261.00 21.32 o -10 1 2 876.29 927.47 45.59 o -9 1 2 938.76 934.24 45.72 o -8 1 2 156.58 194.19 26.72 o -7 1 2 8.41 16.07 5.23 o -6 1 2 36715.59 35506.64 865.93 o -5 1 2 850.68 827.50 27.57 o -4 1 2 25770.68 24966.97 751.16 o -3 1 2 904.14 1005.37 34.20 o -2 1 2 495.70 518.24 21.93 o -1 1 2 2254.54 2441.80 64.64 o 1 1 2 6371.68 6646.26 136.27 o 2 1 2 34064.58 30402.23 653.21 o 4 1 2 8.03 16.49 4.38 o 6 1 2 50800.66 46938.38 1860.78 o 7 1 2 274.89 230.64 11.19 o 8 1 2 45802.09 44368.73 1586.24 o 9 1 2 117.05 141.89 14.50 o 10 1 2 8489.78 8391.47 235.88 o 11 1 2 1110.52 1154.47 50.11 o 12 1 2 47294.92 48239.51 1565.85 o 13 1 2 159.78 137.73 35.01 o 14 1 2 50107.39 52251.30 1702.34 o 15 1 2 57.78 90.05 25.91 o -15 2 2 56.84 21.65 13.75 o -14 2 2 3535.79 3435.52 133.89 o -13 2 2 314.03 301.71 27.49 o -12 2 2 2178.35 2004.13 91.70 o -11 2 2 291.79 271.90 29.70 o -10 2 2 3664.41 3710.85 111.15 o -9 2 2 687.61 747.98 38.23 o -8 2 2 28019.84 27628.70 681.39 o -7 2 2 262.55 255.53 15.03 o -6 2 2 10763.49 11739.49 365.49 o -5 2 2 5152.50 5525.11 142.56 o -4 2 2 16622.88 16522.41 409.70 o -3 2 2 2268.23 2384.53 65.52 o -1 2 2 23393.27 24921.66 976.83 o 0 2 2 3246.70 3308.02 75.62 o 1 2 2 5846.13 6025.50 119.80 o 2 2 2 44172.30 44193.33 1512.83 o 3 2 2 9661.79 9976.70 215.27 o 4 2 2 64029.45 58481.95 1826.97 o 5 2 2 309.89 322.19 14.80 o 6 2 2 15482.31 16357.09 317.89 o 7 2 2 387.54 365.16 19.38 o 8 2 2 24136.75 24828.28 553.70 o 9 2 2 5248.66 5296.29 132.61 o 10 2 2 65733.27 69722.02 1934.18 o 11 2 2 1065.63 1109.72 50.19 o 12 2 2 9113.32 9924.48 280.82 o 13 2 2 9378.44 9659.38 277.35 o 14 2 2 6747.24 6777.00 292.11 o -14 3 2 673.16 700.38 56.48 o -13 3 2 68.50 70.96 16.14 o -12 3 2 7285.12 6954.84 251.20 o -11 3 2 10.12 26.93 30.91 o -10 3 2 1012.47 903.09 53.01 o -9 3 2 1811.44 1827.91 108.33 o -8 3 2 5881.04 6111.22 145.06 o -7 3 2 111.02 141.30 25.61 o -6 3 2 37269.88 36774.21 903.74 o -5 3 2 48.45 54.14 24.55 o -4 3 2 11752.85 12592.94 317.06 o -3 3 2 10174.28 11354.86 286.60 o -2 3 2 7540.50 8120.83 179.03 o -1 3 2 161.16 172.22 9.29 o 0 3 2 57131.20 57086.64 2528.46 o 2 3 2 73749.32 75227.03 2033.74 o 3 3 2 2576.72 2707.61 65.09 o 4 3 2 2756.88 2751.67 62.63 o 5 3 2 4254.22 4143.76 105.95 o 6 3 2 56896.13 60073.02 2194.99 o 7 3 2 1295.41 1288.51 36.06 o 8 3 2 59995.71 63802.14 2068.38 o 9 3 2 8290.46 8301.45 200.32 o 10 3 2 1790.73 1753.83 56.74 o 11 3 2 334.09 393.70 30.42 o 12 3 2 19962.80 21248.08 569.11 o 13 3 2 14.10 40.06 14.59 o 14 3 2 26924.70 29771.00 789.75 o -13 4 2 27.78 35.89 19.12 o -12 4 2 1227.20 1148.59 68.26 o -11 4 2 821.52 872.84 55.60 o -10 4 2 848.25 867.17 50.04 o -9 4 2 168.81 157.59 17.96 o -8 4 2 20756.52 21050.31 545.06 o -7 4 2 1737.38 1757.38 73.62 o -6 4 2 8461.57 8445.65 228.37 o -5 4 2 2313.83 2268.05 71.02 o -4 4 2 6435.42 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