#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200422.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_2200422_Fobs loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; [Hg(pyridine)~2~][Cr~2~O~7~], a compound used for a quick assay method to quantify soluble Hg^II^ ions ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m322 _journal_page_last m324 _journal_volume 57 _journal_year 2001 _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 115.018 _cell_angle_gamma 90.000 _cell_length_a 15.4741 _cell_length_b 15.0135 _cell_length_c 14.0407 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.7497 _[local]_cod_data_source_file cf6087Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HgCr2O7PY2 orange Verbindung, am Smart gemessen mit Absorptionskorrektur' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1099.09 _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 0 270.59 2422.38 93.31 o 4 0 0 1078076.25 1077807.50 3464.62 o 6 0 0 34.05 220.19 55.57 o 8 0 0 317722.69 323440.81 1483.17 o 10 0 0 14.77 2.04 135.69 o 12 0 0 122307.77 123372.85 2550.72 o 14 0 0 441.71 336.98 180.28 o 16 0 0 43796.39 43473.24 755.35 o 18 0 0 35.56 194.94 245.81 o 1 1 0 1192.68 1081.66 27.85 o 3 1 0 723.37 750.58 47.72 o 5 1 0 2267.37 2234.44 93.87 o 7 1 0 6322.31 6216.99 131.40 o 9 1 0 19.50 21.48 67.37 o 11 1 0 1766.76 2095.28 141.45 o 13 1 0 1418.77 1611.01 167.68 o 15 1 0 34.37 183.64 133.58 o 17 1 0 161.20 252.00 160.65 o 0 2 0 732780.56 700392.25 25813.31 o 2 2 0 282.30 786.92 52.53 o 4 2 0 673729.63 687041.00 2799.67 o 6 2 0 18.11 96.80 52.85 o 8 2 0 342013.94 331832.94 3382.30 o 10 2 0 49.35 119.43 95.03 o 12 2 0 90314.89 86664.91 751.80 o 14 2 0 480.28 321.25 131.66 o 16 2 0 33143.44 32163.36 444.43 o 18 2 0 101.39 258.76 199.11 o 1 3 0 4102.81 4321.02 80.88 o 3 3 0 10317.21 10199.52 120.61 o 5 3 0 3658.70 3662.46 94.53 o 7 3 0 12868.70 13203.58 172.63 o 9 3 0 1751.52 1892.18 106.74 o 11 3 0 7289.26 7186.55 225.32 o 13 3 0 102.41 131.54 114.93 o 15 3 0 4936.30 5234.11 246.04 o 17 3 0 358.41 302.22 165.93 o 0 4 0 743853.31 743677.13 10686.83 o 2 4 0 1686.72 1912.49 72.04 o 4 4 0 289548.06 287973.59 1693.86 o 6 4 0 1998.07 2169.15 80.27 o 8 4 0 148492.73 142251.80 1279.92 o 10 4 0 1106.58 1072.67 106.90 o 12 4 0 70780.16 68567.16 1036.19 o 14 4 0 272.42 236.01 132.34 o 16 4 0 27169.44 26036.08 410.27 o 18 4 0 435.71 480.03 210.43 o 1 5 0 31486.65 32465.02 400.12 o 3 5 0 23837.32 25982.30 313.46 o 5 5 0 4681.28 5041.23 145.12 o 7 5 0 34031.53 33589.65 325.41 o 9 5 0 2420.58 2278.05 128.51 o 11 5 0 13641.58 13462.66 330.25 o 13 5 0 581.95 562.19 135.44 o 15 5 0 8855.71 9114.07 300.45 o 17 5 0 453.92 590.49 199.11 o 0 6 0 598682.94 598707.56 2024.48 o 2 6 0 11559.97 12186.21 171.28 o 4 6 0 291323.09 295429.91 2425.91 o 6 6 0 5987.79 5710.05 134.48 o 8 6 0 127650.75 124981.20 949.80 o 10 6 0 2855.25 3112.09 144.53 o 12 6 0 54980.91 53025.97 613.22 o 14 6 0 1645.07 1712.52 166.69 o 16 6 0 21675.16 20570.86 420.65 o 1 7 0 65852.70 69867.70 605.30 o 3 7 0 35720.42 37325.33 464.31 o 5 7 0 17999.00 18682.18 197.71 o 7 7 0 31144.34 32060.74 299.66 o 9 7 0 8950.51 9020.65 206.08 o 11 7 0 18801.72 18721.02 264.92 o 13 7 0 2344.37 2409.25 157.88 o 15 7 0 9974.53 9722.69 320.60 o 17 7 0 1499.00 1502.10 250.22 o 0 8 0 236013.53 245126.56 2043.97 o 2 8 0 12467.08 12479.52 148.68 o 4 8 0 159706.09 158969.83 1453.24 o 6 8 0 14024.62 14276.56 194.43 o 8 8 0 76280.12 75326.70 946.12 o 10 8 0 10021.34 10210.29 224.20 o 12 8 0 28412.37 28417.18 620.40 o 14 8 0 3683.19 3578.29 221.76 o 16 8 0 9868.32 10577.26 355.85 o 1 9 0 13150.64 13244.41 200.14 o 3 9 0 13095.89 13040.24 177.43 o 5 9 0 14054.91 14241.33 192.39 o 7 9 0 38296.38 38795.57 305.40 o 9 9 0 7728.42 7774.36 219.11 o 11 9 0 17755.52 17782.15 360.74 o 13 9 0 647.51 388.77 158.09 o 15 9 0 10398.75 10106.22 374.95 o 0 10 0 88731.70 89505.03 743.61 o 2 10 0 24556.75 23562.91 305.91 o 4 10 0 50917.91 50098.73 895.44 o 6 10 0 18131.65 18023.87 262.70 o 8 10 0 18490.81 18085.49 276.13 o 10 10 0 6642.46 6575.90 228.97 o 12 10 0 11374.86 11240.41 391.22 o 14 10 0 4471.07 5049.35 292.57 o 16 10 0 3820.67 4022.87 351.03 o 1 11 0 9931.75 10434.62 238.32 o 3 11 0 11268.61 11128.78 287.27 o 5 11 0 540.76 748.97 108.73 o 7 11 0 11088.81 11225.90 225.07 o 9 11 0 442.93 143.92 129.16 o 11 11 0 11600.87 11937.93 496.25 o 13 11 0 663.56 794.34 198.01 o 15 11 0 9457.96 9204.63 386.97 o 0 12 0 15004.86 15399.34 780.52 o 2 12 0 26589.45 25493.13 476.00 o 4 12 0 11297.05 11594.91 287.80 o 6 12 0 19514.31 19496.71 361.58 o 8 12 0 5053.71 4794.84 272.57 o 10 12 0 17873.67 17458.27 413.84 o 12 12 0 4266.80 4132.07 295.16 o 14 12 0 7709.49 7430.34 357.32 o 1 13 0 5404.96 5914.92 227.69 o 3 13 0 4156.09 4339.74 228.52 o 5 13 0 6958.67 6821.23 230.41 o 7 13 0 14128.17 14348.70 323.35 o 9 13 0 3141.73 2874.95 239.32 o 11 13 0 9069.30 9041.28 364.82 o 13 13 0 406.39 651.77 271.45 o 0 14 0 3147.51 3600.12 471.88 o 2 14 0 31179.03 30597.86 558.92 o 4 14 0 3199.86 3223.02 199.78 o 6 14 0 30233.21 30718.86 558.01 o 8 14 0 1004.70 965.57 196.76 o 10 14 0 14892.11 15226.12 426.93 o 12 14 0 1372.81 1295.37 242.57 o 1 15 0 4088.25 4106.35 203.06 o 3 15 0 4415.38 4628.23 237.62 o 5 15 0 1321.70 1572.16 191.15 o 7 15 0 4641.98 4932.84 262.10 o 9 15 0 813.08 904.67 221.02 o 11 15 0 4563.83 4530.13 315.20 o 0 16 0 528.59 678.25 211.77 o 2 16 0 30393.14 30635.59 768.24 o 4 16 0 427.02 737.53 181.16 o 6 16 0 22818.73 23018.84 423.00 o 8 16 0 4.81 -74.20 200.27 o 10 16 0 14677.95 14495.48 464.33 o 1 17 0 154.27 111.64 188.27 o 3 17 0 285.79 134.60 173.57 o 5 17 0 56.54 -21.30 166.23 o 7 17 0 761.99 946.68 234.92 o 9 17 0 32.66 93.61 224.46 o 0 18 0 56.86 120.26 283.90 o 2 18 0 19449.93 20738.66 597.26 o 4 18 0 33.25 -178.13 202.37 o 6 18 0 13817.67 13462.41 397.11 o 8 18 0 239.93 178.11 237.09 o 1 19 0 135.40 12.68 215.08 o 3 19 0 80.17 142.53 222.20 o 5 19 0 117.24 173.53 234.10 o 0 20 0 535.23 -0.18 335.13 o -19 1 1 33613.96 34162.16 675.10 o -17 1 1 1.10 -15.53 144.91 o -15 1 1 85677.52 82981.06 910.64 o -13 1 1 11.67 28.46 109.08 o -11 1 1 258832.14 258869.03 1576.36 o -9 1 1 27.36 32.38 57.61 o -7 1 1 317367.25 319783.81 2199.63 o -5 1 1 1.21 28.57 41.43 o -3 1 1 387991.91 391056.59 2794.04 o -1 1 1 187.23 223.34 17.63 o 1 1 1 285761.91 293794.97 1782.50 o 3 1 1 47.05 182.03 46.20 o 5 1 1 207827.33 220083.58 1985.07 o 7 1 1 243.65 303.89 59.60 o 9 1 1 28061.11 28343.56 422.87 o 11 1 1 169.40 189.52 115.11 o 13 1 1 12053.73 12037.92 269.61 o 15 1 1 11.41 -58.72 132.30 o 17 1 1 4132.90 4459.12 247.49 o -18 2 1 44.42 39.04 219.80 o -16 2 1 202.61 229.28 145.25 o -14 2 1 54.64 -44.24 122.57 o -12 2 1 936.36 926.39 131.37 o -10 2 1 669.29 745.80 92.12 o -8 2 1 1187.92 1372.95 69.98 o -6 2 1 925.94 968.28 55.04 o -4 2 1 12935.80 13182.64 140.08 o -2 2 1 171.83 262.95 33.42 o 0 2 1 15082.01 16176.00 280.86 o 2 2 1 213.49 230.23 39.17 o 4 2 1 31103.84 33371.07 200.98 o 6 2 1 9392.01 9427.83 144.51 o 8 2 1 16201.20 16172.97 194.40 o 10 2 1 5433.14 5391.58 203.73 o 12 2 1 4465.78 4579.06 201.16 o 14 2 1 3153.00 3235.83 187.93 o 16 2 1 392.26 383.64 156.44 o 18 2 1 708.03 616.42 195.96 o -17 3 1 172.33 128.55 174.47 o -15 3 1 51868.38 50306.95 512.41 o -13 3 1 19.57 149.42 114.39 o -11 3 1 165009.20 161126.70 2035.38 o -9 3 1 12.92 62.10 61.32 o -7 3 1 223162.80 218001.50 1434.08 o -5 3 1 414.46 439.97 50.11 o -3 3 1 218854.09 223189.53 1777.48 o -1 3 1 1075.20 1151.15 51.50 o 1 3 1 139442.09 144633.09 1326.49 o 3 3 1 1906.94 1899.36 67.29 o 5 3 1 214553.84 223928.06 1715.39 o 7 3 1 950.24 919.12 75.73 o 9 3 1 37501.13 35201.93 490.72 o 11 3 1 60.15 94.03 114.78 o 13 3 1 7527.61 7156.94 237.26 o 15 3 1 56.14 114.47 144.99 o 17 3 1 1921.12 2015.80 208.79 o -18 4 1 709.64 304.33 230.03 o -16 4 1 613.03 749.00 159.23 o -14 4 1 976.32 1103.04 143.71 o -12 4 1 3250.91 3640.41 173.40 o -10 4 1 1686.93 1616.49 112.58 o -8 4 1 5563.69 5278.54 123.94 o -6 4 1 1838.72 1957.04 81.25 o -4 4 1 24470.17 25187.92 237.76 o -2 4 1 19803.55 20280.35 261.39 o 0 4 1 43103.18 44742.84 603.86 o 2 4 1 16470.69 16797.52 164.99 o 4 4 1 48286.18 49957.96 400.01 o 6 4 1 19592.37 19393.37 221.00 o 8 4 1 14393.89 14192.62 199.92 o 10 4 1 8688.56 8718.70 224.97 o 12 4 1 10733.81 10999.49 254.64 o 14 4 1 4244.56 4298.04 206.86 o 16 4 1 3918.15 3984.43 227.15 o -17 5 1 588.05 709.18 191.60 o -15 5 1 50568.67 50026.84 705.20 o -13 5 1 1429.76 1574.65 148.92 o -11 5 1 122294.16 120826.16 1138.71 o -9 5 1 2119.21 2064.10 103.52 o -7 5 1 115064.30 110315.49 985.35 o -5 5 1 2470.76 2435.65 89.82 o -3 5 1 112883.23 114702.17 796.69 o -1 5 1 4831.67 4673.50 92.55 o 1 5 1 93564.49 96010.21 1037.22 o 3 5 1 4498.87 4499.02 101.77 o 5 5 1 109710.28 112001.30 1239.68 o 7 5 1 2555.25 2620.01 111.13 o 9 5 1 18636.85 17747.10 239.06 o 11 5 1 2151.96 2197.47 149.17 o 13 5 1 7351.49 7211.89 245.34 o 15 5 1 816.38 923.03 162.59 o 17 5 1 2478.93 2581.10 241.75 o -18 6 1 1434.16 1028.10 246.24 o -16 6 1 2748.64 3087.20 251.01 o -14 6 1 2418.55 2345.69 173.00 o -12 6 1 11699.24 11540.59 260.95 o -10 6 1 11204.62 11220.83 219.36 o -8 6 1 18089.98 18039.87 200.14 o -6 6 1 24041.74 25310.02 281.80 o -4 6 1 54943.89 55769.33 699.20 o -2 6 1 79891.17 84075.07 335.52 o 0 6 1 68345.34 66408.88 909.85 o 2 6 1 40649.44 42106.70 438.29 o 4 6 1 77065.42 77335.34 677.64 o 6 6 1 35017.78 34857.97 315.71 o 8 6 1 31447.01 31667.24 391.28 o 10 6 1 12890.82 12802.04 389.17 o 12 6 1 22010.15 22117.53 309.98 o 14 6 1 7902.82 8167.97 292.88 o 16 6 1 7365.90 7373.79 337.53 o -17 7 1 850.61 586.86 223.15 o -15 7 1 37332.23 36698.19 620.32 o -13 7 1 3118.85 3025.98 178.43 o -11 7 1 102630.80 101166.41 1224.04 o -9 7 1 7567.57 7832.55 176.07 o -7 7 1 126870.76 127003.13 988.24 o -5 7 1 12046.47 11944.14 165.13 o -3 7 1 109546.80 114628.39 894.60 o -1 7 1 22123.40 22316.20 258.33 o 1 7 1 104450.38 107348.70 1204.07 o 3 7 1 14050.21 14322.96 238.88 o 5 7 1 52539.55 55305.60 756.51 o 7 7 1 9206.91 8911.80 168.70 o 9 7 1 9972.58 9970.87 217.64 o 11 7 1 5539.05 5702.20 212.60 o 13 7 1 2761.74 2850.15 199.18 o 15 7 1 1707.21 1874.24 203.69 o 17 7 1 1397.67 1288.44 224.28 o -16 8 1 3007.77 3483.61 356.64 o -14 8 1 724.53 931.56 143.85 o -12 8 1 14528.00 13711.79 265.56 o -10 8 1 10122.15 10249.00 225.56 o -8 8 1 23117.47 23319.78 246.80 o -6 8 1 19829.93 20009.65 233.97 o -4 8 1 65479.90 65406.21 633.04 o -2 8 1 22560.34 23043.46 241.09 o 0 8 1 63771.61 64533.73 962.60 o 2 8 1 20097.38 21066.32 319.82 o 4 8 1 75623.77 75208.52 701.16 o 6 8 1 31187.33 31084.43 363.72 o 8 8 1 49373.22 48141.65 372.33 o 10 8 1 17374.97 17172.91 318.80 o 12 8 1 23968.70 23088.25 385.23 o 14 8 1 11456.59 11050.98 369.88 o 16 8 1 5677.91 5470.97 332.45 o -17 9 1 2550.91 2032.81 312.48 o -15 9 1 20691.26 20714.92 471.22 o -13 9 1 4163.31 4271.66 218.04 o -11 9 1 52243.30 52834.60 1159.68 o -9 9 1 10526.31 11088.12 228.81 o -7 9 1 80720.13 79963.42 718.62 o -5 9 1 25997.40 25008.87 235.09 o -3 9 1 45832.70 44856.49 387.98 o -1 9 1 19610.26 19020.03 220.14 o 1 9 1 16305.05 15668.03 199.64 o 3 9 1 22692.13 22212.91 367.37 o 5 9 1 19270.58 19500.02 268.15 o 7 9 1 19526.78 19541.45 231.18 o 9 9 1 3533.65 3577.96 155.39 o 11 9 1 6680.32 6612.84 255.26 o 13 9 1 576.31 483.40 182.17 o 15 9 1 3037.54 3177.33 275.33 o -16 10 1 1594.86 1321.57 286.38 o -14 10 1 1475.35 1564.58 210.25 o -12 10 1 7437.85 7446.15 245.73 o -10 10 1 1146.99 1083.90 139.59 o -8 10 1 21535.43 21521.57 256.10 o -6 10 1 1181.44 1389.10 106.04 o -4 10 1 57498.32 57608.42 487.83 o -2 10 1 13658.13 13943.82 171.56 o 0 10 1 79636.62 80891.47 1064.67 o 2 10 1 11327.27 11188.18 205.55 o 4 10 1 78590.66 78872.10 1257.01 o 6 10 1 25207.84 24774.75 420.66 o 8 10 1 25346.81 24641.91 403.76 o 10 10 1 16913.23 16680.90 599.59 o 12 10 1 18374.29 18376.86 446.64 o 14 10 1 8891.83 8251.19 355.62 o -15 11 1 7410.11 7598.36 413.11 o -13 11 1 8039.95 7407.08 395.50 o -11 11 1 17659.27 17221.71 346.51 o -9 11 1 10843.11 10396.48 252.00 o -7 11 1 16545.81 16422.47 250.76 o -5 11 1 14209.17 13392.05 314.58 o -3 11 1 8952.60 9092.67 229.46 o -1 11 1 35301.42 34214.26 394.82 o 1 11 1 12462.95 12117.16 213.00 o 3 11 1 25037.75 24391.43 286.30 o 5 11 1 3902.41 3904.58 164.63 o 7 11 1 11002.77 10901.87 238.01 o 9 11 1 1184.40 970.62 151.56 o 11 11 1 10799.59 10802.29 304.87 o 13 11 1 303.03 373.26 193.04 o 15 11 1 5206.29 5038.36 323.55 o -14 12 1 519.59 556.93 325.99 o -12 12 1 6828.00 7411.58 335.89 o -10 12 1 3518.27 3410.40 337.38 o -8 12 1 9017.00 9053.05 251.46 o -6 12 1 6464.01 6607.44 297.11 o -4 12 1 33738.10 32858.08 390.71 o -2 12 1 7390.26 7444.81 233.51 o 0 12 1 51648.99 51642.60 421.88 o 2 12 1 8046.28 8693.37 241.47 o 4 12 1 54929.86 56046.75 564.65 o 6 12 1 11523.09 11432.73 283.38 o 8 12 1 33005.37 32331.63 567.31 o 10 12 1 8794.72 8871.46 291.71 o 12 12 1 14299.08 13696.22 553.19 o 14 12 1 7921.04 7941.37 371.63 o -13 13 1 8679.78 8488.62 705.31 o -11 13 1 4181.61 4476.37 285.17 o -9 13 1 22067.22 20811.74 546.95 o -7 13 1 5722.40 6088.84 231.71 o -5 13 1 38471.41 37941.11 562.60 o -3 13 1 2324.06 2458.04 162.98 o -1 13 1 31874.99 32792.27 418.82 o 1 13 1 3407.20 3483.89 174.63 o 3 13 1 33600.92 31626.15 475.24 o 5 13 1 3808.62 3584.33 318.09 o 7 13 1 32122.97 31091.34 880.63 o 9 13 1 1149.50 1281.73 214.31 o 11 13 1 14985.59 15349.37 435.08 o 13 13 1 126.84 -99.47 240.26 o -12 14 1 3832.55 3685.38 290.74 o -10 14 1 1880.53 1851.83 229.37 o -8 14 1 11196.45 11523.41 366.91 o -6 14 1 2236.18 2290.73 188.02 o -4 14 1 22359.62 22389.10 346.27 o -2 14 1 5043.21 5013.78 221.00 o 0 14 1 25457.01 25700.88 357.49 o 2 14 1 4298.88 4489.59 237.44 o 4 14 1 24401.55 24804.01 503.03 o 6 14 1 8635.33 9177.28 296.05 o 8 14 1 13988.62 14761.60 415.21 o 10 14 1 6195.66 6067.73 335.74 o 12 14 1 10177.83 9261.79 763.05 o -11 15 1 875.22 811.72 227.52 o -9 15 1 18891.56 19257.12 461.41 o -7 15 1 1563.94 1831.40 192.86 o -5 15 1 31232.86 31015.46 635.30 o -3 15 1 191.45 435.08 141.01 o -1 15 1 45929.36 45084.21 943.49 o 1 15 1 700.10 787.62 156.87 o 3 15 1 38905.96 38485.72 499.34 o 5 15 1 211.56 123.38 159.00 o 7 15 1 23983.46 23591.79 494.90 o 9 15 1 157.46 211.61 197.89 o 11 15 1 14510.27 14370.70 521.83 o -10 16 1 93.97 22.36 211.00 o -8 16 1 5198.39 5386.00 320.01 o -6 16 1 524.72 567.50 169.18 o -4 16 1 10929.95 11333.22 334.13 o -2 16 1 1298.34 1192.13 184.57 o 0 16 1 14002.40 14275.05 499.49 o 2 16 1 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