#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180847 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017864.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017864_Fobs loop_ _publ_author_name 'Weil, Matthias' 'Baumann, Stefan O.' 'Breitinger, Dietrich K.' _publ_section_title ; K~2~[Hg(SO~3~)~2~]·2.25H~2~O ; _journal_coeditor_code SQ3257 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i89 _journal_page_last i91 _journal_volume 66 _journal_year 2010 _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 109.634 _cell_angle_gamma 90.000 _cell_length_a 24.0774 _cell_length_b 8.5348 _cell_length_c 19.2633 _exptl_crystal_F_000 3528.00 _reflns_d_resolution_high 0.6898 _cod_data_source_file sq3257Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1694.71 _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 4 0 0 626090.44 627988.38 23616.97 o 6 0 0 59429.09 62199.92 1955.48 o 8 0 0 3618.52 3859.20 208.40 o 10 0 0 175249.72 177769.94 5512.73 o 12 0 0 290087.38 281744.53 8714.46 o 14 0 0 4136.03 4194.38 285.82 o 16 0 0 525081.38 511610.03 28346.54 o 18 0 0 42966.16 42197.66 1738.54 o 20 0 0 31130.09 30394.33 1328.20 o 22 0 0 194291.66 195976.00 7515.22 o 24 0 0 24197.54 21355.29 1621.65 o 26 0 0 75720.20 74069.64 4492.61 o 28 0 0 69789.47 73303.43 4501.84 o 30 0 0 17440.44 19056.67 1661.65 o 32 0 0 15369.51 14327.13 1427.79 o 1 1 0 7391.26 9090.87 330.23 o 3 1 0 56851.41 61147.96 1680.98 o 5 1 0 71044.45 72168.48 1974.76 o 7 1 0 442463.53 444391.94 11968.49 o 9 1 0 110629.93 113095.48 3088.78 o 11 1 0 340736.72 335029.41 10465.42 o 13 1 0 114833.39 117521.15 2848.61 o 15 1 0 146282.56 146903.53 3557.52 o 17 1 0 24411.83 22899.88 722.05 o 19 1 0 34140.30 30944.36 1815.56 o 21 1 0 18766.84 16948.82 730.48 o 23 1 0 31940.24 29699.25 1126.97 o 25 1 0 4551.20 5306.99 653.73 o 27 1 0 39673.97 37204.57 1783.09 o 29 1 0 67138.67 64830.02 2874.29 o 31 1 0 5540.10 6578.76 702.98 o 0 2 0 37250.61 31114.30 1036.53 o 2 2 0 441106.31 453656.56 10927.11 o 4 2 0 5779.99 6892.45 220.54 o 6 2 0 369258.59 392405.88 9456.13 o 8 2 0 188547.33 189737.14 5161.15 o 10 2 0 146042.23 147509.92 3562.23 o 12 2 0 73674.52 70239.59 1729.13 o 14 2 0 435510.44 435274.69 10387.25 o 16 2 0 8918.44 9234.59 387.40 o 18 2 0 184365.14 183754.95 5036.69 o 20 2 0 39886.24 40097.02 1412.58 o 22 2 0 92784.82 90721.34 2989.44 o 24 2 0 139697.06 138061.34 4464.86 o 26 2 0 7737.45 8028.44 511.72 o 28 2 0 40024.31 41266.33 1963.39 o 30 2 0 32473.51 30982.22 2314.00 o 32 2 0 47.39 1736.86 552.35 o 1 3 0 1968.10 1795.55 110.99 o 3 3 0 369154.06 388124.59 9212.09 o 5 3 0 172883.81 186351.56 5018.70 o 7 3 0 202770.34 209553.75 5082.82 o 9 3 0 395434.19 405937.44 9801.19 o 11 3 0 157515.47 156915.95 4289.01 o 13 3 0 335084.13 331680.34 8987.40 o 15 3 0 401.59 406.36 210.03 o 17 3 0 2218.43 1888.92 226.37 o 19 3 0 2242.13 2657.85 256.81 o 21 3 0 32377.82 31205.49 1169.65 o 23 3 0 18128.99 18480.15 815.82 o 25 3 0 71104.06 68269.87 2341.67 o 27 3 0 38696.27 40073.23 1514.00 o 29 3 0 74056.77 73361.09 2557.26 o 31 3 0 5823.84 6558.38 1350.86 o 0 4 0 605386.06 603581.94 18617.21 o 2 4 0 85.75 70.31 84.61 o 4 4 0 320200.63 318977.44 6985.49 o 6 4 0 47778.59 47057.09 1209.63 o 8 4 0 24158.66 24587.94 671.76 o 10 4 0 23287.26 22818.07 631.85 o 12 4 0 179288.72 177771.42 4870.57 o 14 4 0 4914.44 5107.78 281.80 o 16 4 0 370694.09 379900.25 12092.03 o 18 4 0 25041.49 22993.63 906.29 o 20 4 0 150174.50 145942.81 4060.69 o 22 4 0 75930.08 75202.37 3206.24 o 24 4 0 987.45 1200.38 324.67 o 26 4 0 91898.79 88777.48 2998.69 o 28 4 0 24144.69 24406.97 1076.91 o 30 4 0 8192.42 8994.55 638.69 o 1 5 0 105564.56 106073.34 2380.24 o 3 5 0 1346.33 1440.37 115.55 o 5 5 0 120587.59 116944.59 2612.74 o 7 5 0 50457.02 49901.80 1293.36 o 9 5 0 57983.52 58390.62 1491.21 o 11 5 0 163313.69 162812.91 4731.04 o 13 5 0 7787.57 7493.79 444.59 o 15 5 0 94964.93 93259.59 2638.19 o 17 5 0 2144.99 2044.09 244.94 o 19 5 0 9849.87 9409.79 533.07 o 21 5 0 1791.89 1826.86 293.65 o 23 5 0 84049.65 82779.41 2810.85 o 25 5 0 7059.64 7168.65 769.28 o 27 5 0 70799.02 67519.84 2992.87 o 29 5 0 2593.65 2259.10 577.61 o 0 6 0 7138.66 7301.11 384.31 o 2 6 0 434379.97 440449.31 9648.49 o 4 6 0 8738.85 8058.28 328.16 o 6 6 0 74682.20 72791.20 1865.97 o 8 6 0 2323.06 2101.87 264.00 o 10 6 0 21242.78 19320.78 1693.97 o 12 6 0 5126.22 5119.71 316.64 o 14 6 0 203211.98 202603.53 5578.42 o 16 6 0 13975.36 13997.27 735.06 o 18 6 0 206490.47 199784.36 5531.49 o 20 6 0 70091.18 70070.90 2075.97 o 22 6 0 4508.70 4434.53 607.15 o 24 6 0 41193.70 38372.91 1851.35 o 26 6 0 10014.98 9083.42 810.56 o 28 6 0 41005.37 39845.52 3046.36 o 1 7 0 1073.56 1269.40 151.41 o 3 7 0 63716.79 62272.86 1619.50 o 5 7 0 6169.49 6333.89 297.25 o 7 7 0 104135.59 103753.19 3273.27 o 9 7 0 174956.17 175419.66 4873.54 o 11 7 0 14279.70 13212.64 801.68 o 13 7 0 160681.17 157820.63 4984.51 o 15 7 0 1200.84 1982.76 276.02 o 17 7 0 30268.22 29603.07 1008.43 o 19 7 0 22176.62 21027.02 2849.42 o 21 7 0 1111.96 721.43 387.21 o 23 7 0 23524.32 22292.12 1039.95 o 25 7 0 67357.27 69867.62 3077.14 o 0 8 0 159249.83 167269.73 6627.17 o 2 8 0 260.03 450.95 183.33 o 4 8 0 107406.42 107598.91 2721.70 o 6 8 0 38966.66 37807.52 1673.46 o 8 8 0 7258.57 6271.52 609.02 o 10 8 0 17562.50 18390.59 717.24 o 12 8 0 155733.27 158004.39 4450.64 o 14 8 0 110.24 459.70 288.47 o 16 8 0 78502.78 77547.51 3122.19 o 18 8 0 1391.48 1750.89 1264.70 o 20 8 0 59702.69 62358.51 2247.72 o 22 8 0 38139.86 38326.11 2440.49 o 24 8 0 2297.11 2927.46 521.84 o 1 9 0 97603.40 104116.10 3442.57 o 3 9 0 8659.59 8240.84 445.54 o 5 9 0 74516.23 74107.78 2164.49 o 7 9 0 62647.84 59514.49 4389.51 o 9 9 0 50181.66 47462.43 4323.26 o 11 9 0 74720.84 74229.96 3632.31 o 13 9 0 173.64 345.13 1147.77 o 15 9 0 103881.22 109342.67 4702.96 o 17 9 0 3178.17 3958.43 643.33 o 19 9 0 545.65 187.81 412.00 o 21 9 0 1973.09 1803.32 484.76 o 0 10 0 13584.55 12062.36 1061.61 o 2 10 0 180334.20 186921.58 7297.83 o 4 10 0 838.89 1101.78 329.17 o 6 10 0 11114.50 11534.59 891.95 o 8 10 0 5357.92 5052.05 671.47 o 10 10 0 1716.91 1772.97 378.02 o 12 10 0 1418.15 1695.95 377.39 o 14 10 0 92993.98 91854.98 3195.77 o 16 10 0 12259.03 13323.72 1280.09 o 18 10 0 44545.81 42855.50 2090.34 o 1 11 0 22741.86 23259.51 1247.78 o 3 11 0 48981.09 50075.61 2366.31 o 5 11 0 7823.50 8379.03 953.91 o 7 11 0 26407.65 28543.47 2006.29 o 9 11 0 90347.84 94406.39 5504.99 o 11 11 0 4589.63 3763.35 510.83 o 13 11 0 103373.87 97766.63 5437.29 o 15 11 0 234.87 -1400.09 1400.09 o 0 12 0 56759.14 60884.13 3720.25 o 2 12 0 15111.09 17970.45 1507.79 o 6 12 0 8305.13 9289.86 1086.23 o -33 1 1 15818.23 18194.82 1194.45 o -31 1 1 53288.99 52638.32 2444.57 o -29 1 1 1932.64 2394.31 501.48 o -27 1 1 1046.89 1137.27 412.02 o -25 1 1 27571.37 25573.02 1048.52 o -23 1 1 91956.44 88424.46 2914.44 o -21 1 1 72486.95 71573.67 2373.72 o -19 1 1 78387.35 74790.25 2559.77 o -17 1 1 88216.93 85275.99 2375.99 o -15 1 1 33560.78 32405.51 949.94 o -13 1 1 24602.83 24247.19 640.89 o -11 1 1 162831.80 167573.05 4028.27 o -9 1 1 126769.18 126807.02 3058.73 o -7 1 1 738543.94 798095.63 19033.42 o -5 1 1 68657.45 74769.20 2046.69 o -3 1 1 175374.03 188059.00 5071.54 o -1 1 1 20562.40 25389.46 816.37 o 1 1 1 479.81 1683.99 496.34 o 3 1 1 113544.46 116045.25 3167.42 o 5 1 1 132758.94 136309.86 3269.53 o 7 1 1 64890.68 60807.12 1497.07 o 9 1 1 83712.07 81800.11 1994.93 o 11 1 1 16186.19 17017.52 477.26 o 13 1 1 47408.20 46198.71 1165.19 o 15 1 1 12814.18 13039.54 469.47 o 17 1 1 53700.75 53851.04 1533.76 o 19 1 1 74065.61 74408.04 2091.10 o 21 1 1 79241.42 80668.46 2660.36 o 23 1 1 82775.74 82334.48 2738.72 o 25 1 1 25695.77 27678.60 1094.27 o 27 1 1 1340.61 1848.49 513.88 o 29 1 1 793.70 1076.61 470.62 o 31 1 1 12226.15 14289.22 1004.80 o -32 2 1 7020.31 7168.28 895.45 o -30 2 1 4105.22 4055.04 673.89 o -28 2 1 25.18 -5.64 306.27 o -26 2 1 846.70 934.34 310.50 o -24 2 1 1598.14 908.38 458.49 o -22 2 1 31247.75 28648.17 1087.52 o -20 2 1 25625.94 24718.45 949.55 o -18 2 1 84.08 -26.46 176.64 o -16 2 1 103.63 297.06 139.35 o -14 2 1 7166.90 7330.99 304.15 o -12 2 1 16440.62 15354.74 435.46 o -10 2 1 90421.92 93298.76 2267.33 o -8 2 1 1720.70 1332.87 192.90 o -6 2 1 2389.83 2735.83 139.42 o -4 2 1 26293.78 26078.56 666.55 o -2 2 1 12091.96 12759.70 381.11 o 0 2 1 36677.68 29905.54 714.78 o 2 2 1 102436.84 111783.24 2732.42 o 4 2 1 1724.24 1618.39 93.21 o 6 2 1 17129.76 20664.61 544.75 o 8 2 1 153691.94 164535.73 3616.08 o 10 2 1 104.68 237.29 100.41 o 12 2 1 18649.50 18297.47 514.43 o 14 2 1 992.98 1620.94 150.67 o 16 2 1 12311.42 12909.71 603.04 o 18 2 1 2834.83 3002.56 383.98 o 20 2 1 3830.03 3903.51 333.94 o 22 2 1 131.52 190.28 249.75 o 24 2 1 2628.74 2705.93 540.07 o 26 2 1 1591.62 1449.40 340.50 o 28 2 1 1675.10 1960.53 506.02 o 30 2 1 6938.02 6209.54 806.21 o 32 2 1 1122.92 2963.28 796.98 o -31 3 1 14669.14 14710.36 1027.18 o -29 3 1 6447.17 6756.07 544.25 o -27 3 1 4275.57 4215.35 431.00 o -25 3 1 821.86 398.41 287.79 o -23 3 1 50435.69 51514.80 1803.14 o -21 3 1 76626.50 72424.14 2425.10 o -19 3 1 162722.86 159098.81 5086.97 o -17 3 1 42372.14 40509.13 1209.43 o -15 3 1 30652.37 29338.21 900.11 o -13 3 1 4772.50 3925.76 226.57 o -11 3 1 1228.70 1308.99 145.45 o -9 3 1 116922.12 112863.75 3103.67 o -7 3 1 215449.73 220032.47 5333.61 o -5 3 1 342817.69 372172.19 8972.43 o -3 3 1 81679.55 82553.82 2034.22 o -1 3 1 15113.28 14174.26 382.07 o 1 3 1 105233.76 115861.32 2794.03 o 3 3 1 143458.17 151780.94 3347.84 o 5 3 1 107691.66 113562.77 2772.28 o 7 3 1 477216.56 497637.34 11979.53 o 9 3 1 377123.03 388601.72 9387.13 o 11 3 1 163823.08 166586.88 4553.35 o 13 3 1 1312.66 1441.80 195.82 o 15 3 1 199.52 194.33 179.39 o 17 3 1 32636.20 30341.98 949.37 o 19 3 1 36564.38 35928.11 1307.98 o 21 3 1 95907.04 93317.45 3075.51 o 23 3 1 16851.23 16058.76 752.17 o 25 3 1 27128.89 27023.79 1097.28 o 27 3 1 495.44 426.58 335.52 o 29 3 1 5482.93 6225.28 660.68 o 31 3 1 51476.68 55583.57 2595.25 o -30 4 1 2411.11 2354.27 447.63 o -28 4 1 332.64 840.37 551.29 o -26 4 1 5465.93 5427.13 595.24 o -24 4 1 1005.10 1349.58 456.51 o -22 4 1 31456.59 31299.04 1198.50 o -20 4 1 2352.79 2543.21 355.02 o -18 4 1 12688.48 12871.73 513.67 o -16 4 1 50921.54 48002.43 1417.41 o -14 4 1 10708.82 10434.44 427.64 o -12 4 1 43887.05 43497.75 1944.47 o -10 4 1 39741.03 37032.86 964.72 o -8 4 1 14587.47 14073.06 432.57 o -6 4 1 20519.19 22137.22 617.00 o -4 4 1 579.34 587.26 87.47 o -2 4 1 1235.64 1851.27 116.78 o 0 4 1 74672.95 79630.78 1799.05 o 2 4 1 32928.97 32666.06 783.64 o 4 4 1 1265.09 1108.52 95.27 o 6 4 1 116701.83 113292.47 2782.90 o 8 4 1 616.42 593.46 165.51 o 10 4 1 797.69 880.06 144.32 o 12 4 1 70.90 182.23 159.45 o 14 4 1 4039.22 3697.79 262.49 o 16 4 1 13749.69 13426.90 526.84 o 18 4 1 27650.19 26374.01 868.76 o 20 4 1 510.22 363.95 230.09 o 22 4 1 37906.11 36507.14 1357.52 o 24 4 1 2640.03 2916.71 376.62 o 26 4 1 1101.82 1052.97 456.35 o 28 4 1 4277.57 4446.08 754.93 o 30 4 1 6794.33 7295.04 740.30 o -29 5 1 6739.47 7338.13 606.37 o -27 5 1 13.84 -146.49 351.26 o -25 5 1 9156.54 9948.89 796.28 o -23 5 1 11818.29 12375.45 666.65 o -21 5 1 28436.20 28690.77 1126.68 o -19 5 1 35063.74 33874.61 1079.69 o -17 5 1 26075.29 26349.39 961.13 o -15 5 1 7413.62 7114.60 357.26 o -13 5 1 2816.95 2626.22 235.27 o -11 5 1 23959.90 22687.66 749.29 o -9 5 1 95228.41 94043.44 2342.59 o -7 5 1 68453.38 65993.91 1857.14 o -5 5 1 200931.48 198317.67 4374.16 o -3 5 1 126854.77 129636.56 3530.06 o -1 5 1 66775.85 66458.09 1517.81 o 1 5 1 2.89 -122.27 130.96 o 3 5 1 82210.05 79389.70 1879.16 o 5 5 1 121214.63 119496.02 2668.04 o 7 5 1 137087.11 141886.42 3854.86 o 9 5 1 45796.09 44828.08 1169.83 o 11 5 1 18283.98 18330.28 641.03 o 13 5 1 24822.98 23585.06 784.67 o 15 5 1 12107.58 11843.18 489.66 o 17 5 1 10196.46 9030.41 431.92 o 19 5 1 190944.02 191681.38 6221.93 o 21 5 1 68423.54 67867.68 2009.41 o 23 5 1 57933.89 59875.56 2112.25 o 25 5 1 3551.94 3483.28 650.81 o 27 5 1 420.78 -71.99 500.83 o 29 5 1 554.46 1260.86 535.64 o -28 6 1 652.65 727.60 560.13 o -26 6 1 1233.25 606.08 502.26 o -24 6 1 4717.12 5264.12 645.48 o -22 6 1 30860.42 33098.02 1117.42 o -20 6 1 28814.50 28607.43 974.25 o -18 6 1 9665.90 9286.57 457.14 o -16 6 1 14655.55 13275.91 550.19 o -14 6 1 1604.18 1634.57 238.67 o -12 6 1 892.35 848.64 274.04 o -10 6 1 15634.44 15632.78 588.91 o -8 6 1 27296.73 26664.64 764.62 o -6 6 1 112414.49 111075.78 3406.64 o -4 6 1 69654.30 67691.17 1561.90 o -2 6 1 31049.69 30534.08 844.50 o 0 6 1 820.69 1116.46 131.83 o 2 6 1 13175.21 12719.05 381.11 o 4 6 1 21778.14 21285.14 632.81 o 6 6 1 55585.61 53143.91 1557.16 o 8 6 1 93116.60 92632.65 2321.68 o 10 6 1 24281.28 25043.58 840.06 o 12 6 1 20483.04 20345.86 929.11 o 14 6 1 1570.58 1372.29 236.04 o 16 6 1 7299.89 8120.74 613.55 o 18 6 1 22503.88 24051.86 1392.06 o 20 6 1 4896.14 4286.42 433.09 o 22 6 1 34302.00 34574.10 1352.63 o 24 6 1 19010.37 18981.91 1461.64 o 26 6 1 6398.10 7922.40 790.22 o 28 6 1 800.92 -655.43 655.43 o -27 7 1 105.38 370.29 612.35 o -25 7 1 5386.64 4474.81 666.45 o -23 7 1 11250.94 13177.97 998.11 o -21 7 1 29332.73 29357.79 1231.54 o -19 7 1 17382.36 17251.05 695.79 o -17 7 1 69844.56 68975.84 2052.82 o -15 7 1 3292.53 3431.82 312.31 o -13 7 1 2680.26 2646.22 349.99 o -11 7 1 43497.51 42436.11 1320.96 o -9 7 1 45024.60 42233.86 1321.33 o -7 7 1 43861.67 40758.77 1257.10 o -5 7 1 155450.03 154677.84 4225.79 o -3 7 1 1485.73 1664.84 192.41 o -1 7 1 4272.28 4245.28 242.84 o 1 7 1 1196.27 1318.80 176.90 o 3 7 1 560.52 732.59 173.62 o 5 7 1 104753.40 103922.16 2866.07 o 7 7 1 83611.41 79833.44 2563.83 o 9 7 1 40362.30 39362.96 1237.03 o 11 7 1 87880.86 86355.18 2481.44 o 13 7 1 451.46 928.60 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