#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011043.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_2011043_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' _publ_section_title ; Magnesium sulfate hexahydrate at 120K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e230 _journal_page_last e231 _journal_volume 56 _journal_year 2000 _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 98.780 _cell_angle_gamma 90.000 _cell_length_a 9.9750 _cell_length_b 7.1860 _cell_length_c 24.2670 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7851 _[local]_cod_data_source_file qa0292Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' QA0292 (1) in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.53 _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 7737.89 8205.12 305.64 o 4 0 0 6885.70 6337.86 34.26 o 6 0 0 3071.06 3034.44 47.70 o 8 0 0 12424.41 12575.93 142.18 o 10 0 0 4372.68 4397.09 78.64 o 12 0 0 464.87 486.49 24.52 o 1 1 0 329.51 218.94 4.66 o 3 1 0 778.91 736.20 20.62 o 5 1 0 7105.78 6894.02 50.81 o 7 1 0 826.53 816.70 11.13 o 9 1 0 253.42 263.35 6.24 o 11 1 0 2737.65 2707.21 46.84 o 0 2 0 14544.58 15691.66 120.51 o 2 2 0 1084.72 1471.11 12.35 o 4 2 0 767.43 798.91 18.29 o 6 2 0 7954.20 8045.70 48.26 o 8 2 0 6214.27 6351.54 71.24 o 10 2 0 24.07 27.97 4.51 o 12 2 0 281.48 267.40 21.33 o 1 3 0 8755.68 9896.99 40.96 o 3 3 0 340.78 249.34 4.90 o 5 3 0 12585.48 12996.77 56.95 o 7 3 0 68.81 93.29 5.75 o 9 3 0 11.05 7.49 4.00 o 11 3 0 568.46 559.27 10.98 o 0 4 0 12946.90 13474.01 222.79 o 2 4 0 1335.86 1276.66 9.75 o 4 4 0 540.82 613.74 13.19 o 6 4 0 101.00 120.42 6.87 o 8 4 0 72.76 102.47 11.39 o 10 4 0 1221.99 1219.22 16.88 o 1 5 0 757.88 774.97 10.34 o 3 5 0 1317.89 1386.56 30.35 o 5 5 0 859.42 834.69 20.66 o 7 5 0 22.40 33.40 9.03 o 9 5 0 123.06 118.28 8.60 o 0 6 0 3192.65 3303.13 30.93 o 2 6 0 2643.08 2633.78 19.22 o 4 6 0 289.08 273.99 9.19 o 6 6 0 222.48 230.36 12.95 o 8 6 0 376.11 391.00 24.05 o 1 7 0 583.36 600.22 12.44 o 3 7 0 135.18 160.23 10.00 o 5 7 0 146.89 130.45 8.83 o 7 7 0 1137.01 1167.85 31.92 o 0 8 0 1820.17 1887.79 40.77 o 2 8 0 95.63 115.87 9.42 o 4 8 0 150.96 147.96 10.05 o -11 1 1 829.24 818.74 18.60 o -9 1 1 239.58 232.15 7.88 o -7 1 1 1006.81 1124.31 11.77 o -5 1 1 169.71 190.70 23.34 o -3 1 1 2198.53 2257.67 50.21 o -1 1 1 1506.28 1767.12 31.83 o 1 1 1 1220.08 1247.97 7.98 o 3 1 1 34.40 62.05 14.17 o 5 1 1 1.32 87.71 27.41 o 7 1 1 2954.28 2837.74 29.71 o 9 1 1 359.86 349.73 8.52 o 11 1 1 254.79 275.59 11.56 o -10 2 1 1.71 6.99 4.03 o -8 2 1 976.00 1018.51 11.03 o -6 2 1 46.30 596.79 55.38 o -4 2 1 1507.73 1630.65 29.67 o -2 2 1 16605.76 17326.04 144.41 o 0 2 1 2226.26 2292.11 23.51 o 2 2 1 834.38 1074.91 43.43 o 4 2 1 8.27 43.16 9.50 o 6 2 1 21112.69 20783.57 140.71 o 8 2 1 930.41 978.26 15.72 o 10 2 1 321.79 334.68 8.32 o 12 2 1 52.82 57.31 14.36 o -11 3 1 174.93 182.75 7.74 o -9 3 1 250.78 260.05 12.37 o -7 3 1 951.04 965.08 18.67 o -5 3 1 10458.38 10563.26 43.95 o -3 3 1 2978.03 3437.63 26.57 o -1 3 1 3779.52 3479.61 25.86 o 1 3 1 546.38 769.15 9.88 o 3 3 1 7073.98 6792.77 34.81 o 5 3 1 2051.78 2308.14 56.44 o 7 3 1 2451.20 2299.32 28.02 o 9 3 1 15.48 21.49 4.16 o 11 3 1 390.46 412.68 10.09 o -10 4 1 2515.54 2491.42 58.18 o -8 4 1 14109.90 13386.45 103.58 o -6 4 1 3.66 159.56 45.73 o -4 4 1 352.56 408.47 19.87 o -2 4 1 9284.96 9549.49 48.46 o 0 4 1 15456.62 15440.93 46.06 o 2 4 1 1334.64 1405.74 24.40 o 4 4 1 8252.07 8594.59 41.75 o 6 4 1 7646.93 7169.36 40.38 o 8 4 1 883.11 1074.28 81.72 o 10 4 1 1058.88 1050.09 31.52 o -9 5 1 93.06 82.32 7.87 o -7 5 1 180.95 223.28 8.98 o -5 5 1 636.17 685.03 12.12 o -3 5 1 2.87 58.64 22.65 o -1 5 1 3308.41 3275.43 19.80 o 1 5 1 3731.88 3678.87 26.66 o 3 5 1 116.76 128.46 5.62 o 5 5 1 3397.43 3191.20 35.62 o 7 5 1 0.35 4.23 4.70 o 9 5 1 279.05 251.88 10.22 o -8 6 1 1395.63 1377.95 31.60 o -6 6 1 49.31 100.61 19.58 o -4 6 1 69.83 70.34 6.38 o -2 6 1 4652.35 4574.41 31.17 o 0 6 1 8886.01 8685.42 38.75 o 2 6 1 1361.51 1277.67 13.42 o 4 6 1 678.50 715.94 12.93 o 6 6 1 3783.44 3626.71 33.75 o 8 6 1 2835.79 2746.47 48.97 o -7 7 1 58.48 76.90 15.67 o -5 7 1 673.88 702.96 16.86 o -3 7 1 6.87 10.31 6.87 o -1 7 1 2046.03 2018.48 21.57 o 1 7 1 103.83 123.36 6.57 o 3 7 1 1873.16 1883.26 21.47 o 5 7 1 590.34 635.27 14.07 o 7 7 1 231.40 259.28 19.73 o -4 8 1 34.14 61.90 8.32 o -2 8 1 48.43 62.82 7.99 o 0 8 1 555.55 598.84 17.59 o 2 8 1 6.74 5.29 6.18 o 4 8 1 0.38 -3.02 6.15 o -12 0 2 1726.09 1805.96 42.37 o -10 0 2 1628.32 1585.68 23.90 o -8 0 2 4978.56 4890.25 53.57 o -6 0 2 10.97 25.70 9.89 o -4 0 2 38652.43 37352.12 292.89 o -2 0 2 24944.85 25799.52 256.55 o 0 0 2 57.52 72.60 2.93 o 2 0 2 25478.29 25512.35 203.71 o 4 0 2 3822.15 4363.33 61.72 o 6 0 2 1342.25 1185.53 15.34 o 8 0 2 5742.38 5623.28 56.88 o 10 0 2 2832.20 2865.35 26.37 o 12 0 2 34.04 56.59 13.64 o -11 1 2 1458.43 1404.29 17.90 o -9 1 2 768.65 773.04 10.10 o -7 1 2 3263.09 3144.44 35.31 o -5 1 2 11025.73 12009.16 33.99 o -3 1 2 12800.79 12869.43 102.10 o -1 1 2 14272.79 15079.25 83.24 o 1 1 2 15323.56 16120.71 81.25 o 3 1 2 1417.73 1359.73 43.12 o 5 1 2 5120.31 5205.75 55.48 o 7 1 2 971.68 958.54 10.83 o 9 1 2 1838.32 1856.37 28.71 o 11 1 2 247.24 225.37 7.85 o -10 2 2 295.48 312.23 7.93 o -8 2 2 33.66 34.52 3.88 o -6 2 2 4357.94 4524.73 56.48 o -4 2 2 9791.25 10719.62 68.32 o -2 2 2 52492.14 52207.71 246.07 o 0 2 2 1360.93 1386.63 18.99 o 2 2 2 18798.79 18241.77 63.43 o 4 2 2 545.85 588.94 14.26 o 6 2 2 5820.14 6005.80 54.19 o 8 2 2 238.54 249.99 9.04 o 10 2 2 3948.65 3825.05 54.22 o -11 3 2 72.46 72.08 6.00 o -9 3 2 837.51 816.86 10.81 o -7 3 2 2.01 13.10 3.72 o -5 3 2 198.33 235.59 23.47 o -3 3 2 466.37 449.18 6.13 o -1 3 2 586.86 711.54 6.18 o 1 3 2 70.75 69.82 2.60 o 3 3 2 692.11 793.72 7.35 o 5 3 2 4175.66 4145.05 71.06 o 7 3 2 2815.29 2775.23 17.33 o 9 3 2 40.69 33.49 4.45 o 11 3 2 101.21 100.81 7.36 o -10 4 2 624.93 615.62 12.10 o -8 4 2 8.25 26.34 8.06 o -6 4 2 0.10 0.81 3.76 o -4 4 2 141.76 118.40 5.89 o -2 4 2 125.11 167.97 10.33 o 0 4 2 4634.49 4688.69 45.55 o 2 4 2 4581.69 4692.69 29.73 o 4 4 2 6.28 8.12 2.95 o 6 4 2 46.63 80.27 17.33 o 8 4 2 97.33 117.64 6.37 o 10 4 2 643.53 610.79 12.08 o -9 5 2 3.07 6.94 5.56 o -7 5 2 928.44 931.86 15.08 o -5 5 2 330.47 317.03 8.99 o -3 5 2 4564.61 4438.92 40.63 o -1 5 2 2731.43 2859.04 23.81 o 1 5 2 2394.53 2300.92 16.26 o 3 5 2 150.04 151.23 6.24 o 5 5 2 89.85 91.32 6.33 o 7 5 2 300.70 282.45 9.41 o 9 5 2 1080.55 1077.69 25.30 o -8 6 2 1844.38 1776.10 45.99 o -6 6 2 1336.22 1299.97 17.82 o -4 6 2 0.11 16.86 10.34 o -2 6 2 7916.92 7603.38 111.97 o 0 6 2 4191.45 4203.45 37.65 o 2 6 2 184.30 211.04 7.27 o 4 6 2 3193.92 2990.08 37.97 o 6 6 2 135.60 141.68 8.74 o 8 6 2 322.19 371.03 17.33 o -7 7 2 1514.65 1565.11 37.72 o -5 7 2 2544.60 2386.90 25.03 o -3 7 2 1421.18 1428.37 18.89 o -1 7 2 863.71 870.04 14.68 o 1 7 2 711.63 709.35 15.35 o 3 7 2 1187.43 1248.10 17.75 o 5 7 2 1402.84 1418.18 30.21 o 7 7 2 852.76 812.52 27.28 o -4 8 2 548.94 579.71 16.84 o -2 8 2 4638.78 4661.53 36.73 o 0 8 2 260.68 257.68 10.86 o 2 8 2 91.77 94.63 9.23 o 4 8 2 1603.03 1640.64 42.15 o -11 1 3 49.60 55.27 7.12 o -9 1 3 833.13 825.01 10.40 o -7 1 3 185.34 180.40 6.77 o -5 1 3 119.05 132.17 15.53 o -3 1 3 16219.83 16319.00 116.75 o -1 1 3 1756.88 1887.02 67.72 o 1 1 3 3346.88 3410.58 11.25 o 3 1 3 1600.71 1697.60 32.08 o 5 1 3 479.39 548.84 13.96 o 7 1 3 139.43 167.23 14.31 o 9 1 3 133.93 153.91 8.95 o 11 1 3 646.74 642.62 11.24 o -10 2 3 1343.12 1337.95 16.01 o -8 2 3 267.59 257.58 6.53 o -6 2 3 917.59 942.77 14.56 o -4 2 3 4099.22 4192.18 24.29 o -2 2 3 6230.24 6016.18 49.24 o 0 2 3 3855.98 3667.27 44.03 o 2 2 3 21158.56 21634.75 118.68 o 4 2 3 7461.18 7204.93 57.43 o 6 2 3 2498.57 2474.26 16.69 o 8 2 3 2890.83 2875.49 22.37 o 10 2 3 40.77 47.17 5.79 o -11 3 3 69.16 74.80 7.77 o -9 3 3 1983.59 1819.66 23.13 o -7 3 3 4089.37 3912.53 36.99 o -5 3 3 289.42 251.71 5.45 o -3 3 3 17.82 40.74 8.38 o -1 3 3 16954.28 17848.27 153.59 o 1 3 3 7351.77 8606.86 133.01 o 3 3 3 4200.66 4301.65 17.90 o 5 3 3 129.80 156.75 12.31 o 7 3 3 4568.71 4506.52 72.10 o 9 3 3 1330.43 1292.29 15.21 o 11 3 3 125.53 125.49 8.01 o -10 4 3 1024.72 1019.59 22.14 o -8 4 3 302.62 290.75 11.43 o -6 4 3 210.54 200.59 9.94 o -4 4 3 4834.81 5058.86 38.91 o -2 4 3 9213.56 9111.89 50.86 o 0 4 3 1576.00 1662.17 15.53 o 2 4 3 3296.59 3686.85 17.00 o 4 4 3 9485.01 8986.85 43.11 o 6 4 3 5055.60 4721.92 67.63 o 8 4 3 1665.62 1595.14 20.94 o 10 4 3 12.66 17.80 6.63 o -9 5 3 336.04 304.07 11.03 o -7 5 3 4503.16 4270.45 65.36 o -5 5 3 22.60 38.18 5.88 o -3 5 3 8762.42 8657.85 43.80 o -1 5 3 8531.77 8644.57 56.34 o 1 5 3 21370.82 20516.47 68.41 o 3 5 3 4.81 10.94 3.45 o 5 5 3 898.20 905.49 17.59 o 7 5 3 243.66 235.50 9.99 o 9 5 3 4354.49 4126.41 93.77 o -8 6 3 107.29 102.87 8.48 o -6 6 3 20.23 14.55 5.68 o -4 6 3 19.12 10.86 4.80 o -2 6 3 4562.79 4449.00 30.96 o 0 6 3 261.76 277.99 9.97 o 2 6 3 516.77 541.69 9.51 o 4 6 3 3644.79 3347.89 32.98 o 6 6 3 149.22 165.36 9.29 o 8 6 3 939.27 890.99 28.05 o -7 7 3 867.71 937.87 30.47 o -5 7 3 35.42 48.97 6.61 o -3 7 3 225.74 258.08 11.34 o -1 7 3 98.58 108.10 7.54 o 1 7 3 119.82 120.59 6.78 o 3 7 3 171.45 159.54 8.67 o 5 7 3 84.44 109.35 8.40 o 7 7 3 11.62 28.00 12.04 o -4 8 3 285.38 307.97 11.59 o -2 8 3 163.41 180.32 10.46 o 0 8 3 1130.65 1112.52 18.13 o 2 8 3 1239.64 1231.62 19.96 o 4 8 3 314.13 326.74 14.00 o -10 0 4 4816.20 4642.93 56.80 o -8 0 4 2418.09 2404.96 20.40 o -6 0 4 4668.88 4816.84 58.70 o -4 0 4 4363.47 3731.57 35.44 o -2 0 4 10979.18 11334.24 206.02 o 0 0 4 1472.93 1935.81 24.27 o 2 0 4 19420.62 19983.85 221.25 o 4 0 4 36.37 8.90 2.03 o 6 0 4 536.81 671.29 18.93 o 8 0 4 3312.05 3337.14 30.68 o 10 0 4 1628.65 1713.12 33.62 o -11 1 4 230.85 232.39 9.63 o -9 1 4 6274.33 6177.05 44.06 o -7 1 4 2536.76 2415.79 18.09 o -5 1 4 2683.34 2808.13 17.77 o -3 1 4 2814.28 3239.82 30.96 o -1 1 4 58090.70 56811.07 293.07 o 1 1 4 30825.72 30598.38 152.47 o 3 1 4 12459.41 13192.37 120.88 o 5 1 4 4872.73 4986.43 36.16 o 7 1 4 7653.27 7892.57 109.57 o 9 1 4 4994.06 4786.41 30.49 o 11 1 4 157.09 156.09 8.52 o -10 2 4 5496.59 5381.22 29.11 o -8 2 4 601.19 588.36 8.59 o -6 2 4 1189.04 1239.69 16.98 o -4 2 4 8385.47 8168.99 52.88 o -2 2 4 847.92 1075.98 16.28 o 0 2 4 1730.03 1725.74 13.51 o 2 2 4 332.04 276.65 5.82 o 4 2 4 38139.30 36411.97 370.85 o 6 2 4 8504.15 8161.62 34.95 o 8 2 4 5038.25 5026.91 61.31 o 10 2 4 141.71 154.64 7.47 o -11 3 4 1.59 2.27 4.79 o -9 3 4 229.98 236.86 7.07 o -7 3 4 274.80 252.05 6.27 o -5 3 4 5.89 25.69 15.62 o -3 3 4 2039.17 2280.13 35.97 o -1 3 4 7894.91 7838.04 36.55 o 1 3 4 3185.13 3098.54 21.94 o 3 3 4 216.68 221.08 13.14 o 5 3 4 4838.94 4859.39 45.63 o 7 3 4 9370.69 9231.02 59.17 o 9 3 4 812.19 764.57 12.50 o 11 3 4 83.44 80.22 10.30 o -10 4 4 24.05 19.73 5.23 o -8 4 4 554.01 529.71 13.21 o -6 4 4 11.64 13.36 3.73 o -4 4 4 1633.15 1626.70 18.23 o -2 4 4 170.15 163.29 14.59 o 0 4 4 340.74 303.84 5.17 o 2 4 4 1942.90 1911.58 28.10 o 4 4 4 1870.30 1865.02 14.15 o 6 4 4 214.18 234.63 25.67 o 8 4 4 152.95 162.68 7.77 o 10 4 4 146.19 138.05 9.48 o -9 5 4 314.25 345.08 11.31 o -7 5 4 17.58 46.78 11.64 o -5 5 4 1002.77 1006.09 14.63 o -3 5 4 4508.58 4346.00 24.41 o -1 5 4 2014.48 2022.65 17.93 o 1 5 4 766.67 765.64 16.82 o 3 5 4 373.08 401.52 7.79 o 5 5 4 418.75 426.19 10.02 o 7 5 4 222.81 210.30 13.08 o 9 5 4 73.56 89.50 7.81 o -8 6 4 1325.64 1332.75 34.56 o -6 6 4 594.08 568.87 12.65 o -4 6 4 11.93 23.88 6.14 o -2 6 4 1207.01 1233.79 16.00 o 0 6 4 2826.38 2619.79 19.29 o 2 6 4 4.63 2.77 3.56 o 4 6 4 137.74 172.04 13.12 o 6 6 4 17.37 32.74 6.34 o 8 6 4 32.27 43.52 8.04 o -5 7 4 38.99 51.50 6.95 o -3 7 4 91.50 96.94 7.26 o -1 7 4 1607.82 1551.17 19.43 o 1 7 4 103.63 121.44 7.90 o 3 7 4 1825.63 1781.60 20.87 o 5 7 4 986.69 991.32 36.19 o 7 7 4 530.64 532.49 23.21 o -4 8 4 3679.83 3668.82 33.04 o -2 8 4 454.12 442.50 11.12 o 0 8 4 1682.13 1612.08 27.81 o 2 8 4 2462.79 2444.35 32.62 o 4 8 4 622.27 663.62 27.64 o -11 1 5 4.21 8.60 4.74 o -9 1 5 158.64 168.37 10.84 o -7 1 5 2547.12 2464.13 15.40 o -5 1 5 1786.99 1782.13 21.07 o -3 1 5 5817.15 5986.82 68.27 o -1 1 5 7350.41 7775.35 31.73 o 1 1 5 168.48 185.05 9.98 o 3 1 5 344.34 576.06 72.99 o 5 1 5 3450.29 3584.70 16.38 o 7 1 5 1106.39 1143.95 12.12 o 9 1 5 1.00 -1.06 3.79 o 11 1 5 391.50 367.30 12.56 o -10 2 5 70.55 80.47 9.19 o -8 2 5 349.37 354.87 7.08 o -6 2 5 26.05 16.05 2.97 o -4 2 5 20175.18 20278.16 98.51 o -2 2 5 1239.41 1079.23 9.29 o 0 2 5 3704.73 3635.68 16.41 o 2 2 5 257.46 357.85 14.19 o 4 2 5 4841.51 4724.97 81.74 o 6 2 5 256.13 296.80 21.70 o 8 2 5 164.25 167.73 8.17 o 10 2 5 85.28 95.22 7.43 o -11 3 5 275.30 263.42 8.94 o -9 3 5 4284.34 4171.21 49.78 o -7 3 5 22.38 26.93 3.80 o -5 3 5 8353.81 8153.88 52.99 o -3 3 5 35625.73 37243.46 142.71 o -1 3 5 4485.78 4156.16 37.66 o 1 3 5 834.14 919.13 21.18 o 3 3 5 149.01 177.30 8.52 o 5 3 5 3133.15 3062.82 18.73 o 7 3 5 12958.15 12985.42 136.13 o 9 3 5 1198.29 1240.51 17.94 o 11 3 5 66.92 88.22 14.80 o -10 4 5 263.42 240.66 8.45 o -8 4 5 283.76 235.10 11.37 o -6 4 5 75.10 56.09 5.03 o -4 4 5 702.00 729.53 19.53 o -2 4 5 4912.90 4985.91 42.99 o 0 4 5 860.55 822.99 14.11 o 2 4 5 2322.46 2050.63 14.10 o 4 4 5 1880.06 1938.26 18.31 o 6 4 5 5204.91 4894.06 85.98 o 8 4 5 140.08 134.07 7.90 o 10 4 5 2304.45 2157.51 30.47 o -9 5 5 3701.90 3627.39 86.44 o -7 5 5 2146.77 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