#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213083.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_2213083_Fobs loop_ _publ_author_name 'Romanov, Aleksander S.' 'Yakovenko, Andrey A.' 'Antipin, Mikhail Yu.' 'Lindline, Jennifer' 'Timofeeva, Tatiana V.' _publ_section_title ; A monoclinic polymorph of 1-(chloridomercurio)ferrocene ; _journal_coeditor_code AT2253 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1297 _journal_page_last m1299 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.288 _cell_angle_gamma 90.000 _cell_length_a 24.6183 _cell_length_b 5.9971 _cell_length_c 14.1356 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file at2253Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FcHgCl in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 498.67 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 7563.17 3880.87 802.61 o 5 0 0 108575.89 88776.62 4629.90 o 6 0 0 33347.84 31787.70 2268.30 o 7 0 0 118074.24 113500.50 5279.40 o 8 0 0 3.89 160.03 94.69 o 9 0 0 153691.42 171386.98 7241.21 o 10 0 0 26297.09 30945.96 1488.78 o 11 0 0 67541.30 68687.83 3341.16 o 12 0 0 5061.61 5343.45 315.02 o 13 0 0 2461.40 2902.33 206.34 o 14 0 0 96980.50 105332.09 4466.35 o 15 0 0 2457.87 2947.88 203.41 o 16 0 0 31357.26 34150.39 1496.49 o 17 0 0 534.08 680.80 132.00 o 18 0 0 10147.52 11458.85 550.12 o 19 0 0 40.04 126.25 61.92 o 20 0 0 6414.20 7309.94 372.27 o 21 0 0 5147.63 5571.19 297.94 o 22 0 0 164.94 326.15 72.29 o 23 0 0 6544.64 7750.16 330.80 o 24 0 0 13365.66 15843.13 721.95 o 25 0 0 5119.01 6705.29 338.38 o 26 0 0 4059.78 5147.86 334.47 o 27 0 0 739.09 1114.10 130.52 o 28 0 0 75.24 174.92 78.08 o 29 0 0 555.39 874.79 111.43 o 30 0 0 107.30 187.61 72.10 o 1 1 0 10454.47 13711.63 454.55 o 3 1 0 15.41 -23.87 23.87 o 4 1 0 268.98 270.52 38.56 o 5 1 0 675.67 678.20 67.90 o 6 1 0 159.17 180.54 31.09 o 7 1 0 2498.52 2659.05 127.53 o 8 1 0 19515.84 20050.92 777.74 o 9 1 0 22076.26 21825.92 777.85 o 10 1 0 13944.97 12812.25 406.36 o 11 1 0 16478.47 15735.04 593.68 o 12 1 0 1209.46 1123.75 153.75 o 17 1 0 15674.06 13483.67 763.79 o 18 1 0 12994.56 11945.24 444.17 o 19 1 0 5962.08 5508.92 229.94 o 20 1 0 8311.49 8826.37 459.00 o 21 1 0 7129.40 7562.88 298.30 o 22 1 0 11691.26 12485.73 556.10 o 23 1 0 5657.48 6350.74 253.16 o 24 1 0 3768.00 4375.13 188.31 o 25 1 0 1727.60 2175.54 105.65 o 26 1 0 218.11 481.75 59.00 o 27 1 0 1778.03 2401.83 121.04 o 28 1 0 1520.89 2163.64 113.47 o 29 1 0 1570.28 2420.16 118.10 o 0 2 0 2588.06 3771.81 262.77 o 2 2 0 127.28 431.54 65.07 o 3 2 0 60718.88 71394.88 2303.86 o 4 2 0 18774.29 22607.14 712.56 o 5 2 0 5819.87 6582.76 252.29 o 6 2 0 84510.81 92685.63 3100.30 o 7 2 0 4420.18 4268.45 236.89 o 8 2 0 82577.44 87933.69 2845.07 o 9 2 0 9629.83 9484.43 344.04 o 10 2 0 40526.97 41573.64 1376.51 o 11 2 0 13350.58 14378.37 433.97 o 12 2 0 12484.12 11907.26 389.52 o 13 2 0 24593.49 23228.97 788.24 o 14 2 0 189.54 219.04 39.98 o 15 2 0 41127.90 33777.43 1397.94 o 16 2 0 4318.39 3987.43 194.74 o 18 2 0 374.76 185.90 52.48 o 21 2 0 1519.94 1060.88 137.55 o 22 2 0 2726.10 2350.77 268.58 o 23 2 0 4440.93 4138.77 267.89 o 24 2 0 4094.31 4314.05 189.09 o 25 2 0 8215.61 8662.54 297.79 o 26 2 0 2873.79 3228.44 136.38 o 27 2 0 602.28 887.36 72.92 o 28 2 0 102.49 89.63 41.97 o 29 2 0 0.57 2.49 36.54 o 1 3 0 7260.37 8092.16 267.48 o 2 3 0 1009.98 1186.97 86.46 o 3 3 0 6536.79 6718.41 283.71 o 4 3 0 1659.27 1504.72 71.15 o 5 3 0 1888.54 1805.27 105.40 o 6 3 0 1879.74 1780.83 108.52 o 7 3 0 1783.68 1856.23 131.41 o 8 3 0 1278.03 1174.18 106.43 o 9 3 0 8911.83 8070.27 297.43 o 10 3 0 4507.84 4311.17 177.34 o 11 3 0 1343.34 1346.96 103.57 o 12 3 0 9683.78 9801.50 331.79 o 13 3 0 897.77 934.62 70.55 o 14 3 0 7332.90 6713.19 246.73 o 15 3 0 7301.92 6316.32 234.08 o 16 3 0 4269.76 3809.12 161.82 o 17 3 0 3504.21 3300.93 147.79 o 18 3 0 492.24 492.41 62.19 o 19 3 0 301.70 265.20 52.91 o 20 3 0 27.74 38.50 41.43 o 21 3 0 4240.25 2789.03 482.59 o 22 3 0 246.67 94.84 56.75 o 23 3 0 3826.19 2081.85 267.71 o 24 3 0 232.88 147.96 50.41 o 25 3 0 12.65 -16.14 36.68 o 26 3 0 588.30 523.53 61.86 o 27 3 0 46.18 20.71 38.89 o 0 4 0 60224.17 59464.55 2519.39 o 1 4 0 13229.92 13175.08 413.48 o 2 4 0 22620.87 22567.64 689.95 o 3 4 0 6103.30 5663.82 194.39 o 4 4 0 406.05 420.91 45.42 o 5 4 0 1647.57 1642.76 89.99 o 6 4 0 978.20 914.57 102.65 o 7 4 0 16982.40 15845.50 590.85 o 8 4 0 5348.29 5051.23 205.99 o 9 4 0 11722.58 10807.91 415.60 o 10 4 0 15113.46 12880.16 638.82 o 11 4 0 2519.50 2313.26 104.72 o 12 4 0 368.49 449.44 51.07 o 13 4 0 66.76 97.74 38.35 o 14 4 0 6077.11 5587.44 209.12 o 15 4 0 3010.57 2866.60 129.25 o 16 4 0 4798.55 4720.17 183.81 o 17 4 0 5179.62 4844.25 190.36 o 18 4 0 802.49 844.05 69.53 o 19 4 0 141.80 151.74 47.29 o 20 4 0 1086.24 1110.20 79.52 o 21 4 0 1156.51 1072.33 81.45 o 22 4 0 206.61 214.70 49.36 o 23 4 0 1782.22 1823.58 179.51 o 24 4 0 3002.62 3002.21 284.13 o 25 4 0 1543.27 1091.50 172.19 o 1 5 0 813.17 742.01 70.66 o 2 5 0 4538.01 4105.41 170.82 o 3 5 0 2051.53 1695.31 137.01 o 4 5 0 106.62 46.10 34.84 o 5 5 0 4302.01 4217.32 202.12 o 6 5 0 683.37 745.27 59.10 o 7 5 0 1650.86 1554.60 82.80 o 8 5 0 478.38 461.06 54.65 o 9 5 0 104.18 61.68 35.80 o 10 5 0 383.87 349.79 66.55 o 11 5 0 804.03 712.80 87.61 o 12 5 0 7910.50 7600.10 270.07 o 13 5 0 1034.25 1146.79 74.13 o 14 5 0 1509.04 1447.08 83.82 o 15 5 0 11.88 11.91 34.79 o 16 5 0 120.57 117.91 40.85 o 17 5 0 254.39 312.92 48.76 o 18 5 0 375.43 434.67 52.14 o 19 5 0 1079.63 1302.04 75.31 o 20 5 0 2.23 33.25 48.84 o 21 5 0 1212.22 1607.39 107.20 o 22 5 0 465.88 622.87 68.20 o 0 6 0 13019.10 12929.12 690.29 o 1 6 0 1545.17 1370.97 110.61 o 2 6 0 10816.48 10846.59 414.66 o 3 6 0 236.24 272.61 43.38 o 4 6 0 4357.05 4101.50 172.71 o 5 6 0 3197.91 3136.35 136.62 o 6 6 0 140.77 99.25 43.88 o 7 6 0 4468.68 4217.98 199.81 o 8 6 0 1626.69 1513.15 78.98 o 9 6 0 7184.89 7177.75 427.49 o 10 6 0 22.82 19.24 41.70 o 11 6 0 3698.48 3936.51 193.39 o 12 6 0 279.33 306.83 50.97 o 13 6 0 88.67 115.77 43.73 o 14 6 0 558.26 609.10 63.38 o 15 6 0 520.88 562.81 82.41 o 16 6 0 3103.75 3693.67 168.50 o 17 6 0 371.33 434.15 65.43 o 18 6 0 1485.46 1861.35 122.16 o 1 7 0 588.32 540.61 128.08 o 2 7 0 695.21 505.78 91.72 o 3 7 0 830.84 899.54 94.25 o 4 7 0 1923.43 1878.31 133.26 o 5 7 0 10.22 15.08 50.72 o 6 7 0 1323.72 1462.67 96.60 o 7 7 0 6.77 45.40 56.36 o 8 7 0 211.87 283.44 60.87 o 9 7 0 311.63 338.35 61.75 o 10 7 0 2.88 51.86 51.48 o 11 7 0 2842.71 3858.32 196.67 o 12 7 0 36.53 47.88 41.91 o -30 1 1 297.63 443.26 62.64 o -29 1 1 2010.55 2607.83 113.16 o -28 1 1 57.06 141.51 38.57 o -27 1 1 2288.43 2710.56 132.71 o -26 1 1 108.11 211.70 48.99 o -25 1 1 359.88 404.91 57.21 o -24 1 1 2292.22 2477.07 126.88 o -23 1 1 2440.91 2320.60 186.76 o -22 1 1 16582.25 16285.51 1029.14 o -21 1 1 10812.61 10793.89 513.82 o -20 1 1 17197.17 16169.88 1126.09 o -19 1 1 2122.80 2239.94 170.75 o -18 1 1 2229.85 1930.30 106.08 o -17 1 1 3706.00 3450.01 171.55 o -16 1 1 162.50 56.70 37.21 o -14 1 1 7597.75 5987.65 353.19 o -9 1 1 1017.45 1068.41 73.76 o -8 1 1 74.54 155.96 35.16 o -7 1 1 28502.46 34352.81 1182.79 o -5 1 1 19092.79 24308.04 728.93 o -4 1 1 4026.88 4823.19 179.78 o 5 1 1 18062.69 21851.05 661.33 o 6 1 1 25202.49 28668.67 951.45 o 7 1 1 3943.86 4274.79 203.84 o 8 1 1 2356.47 2403.52 229.32 o 9 1 1 19024.43 20285.85 895.55 o 10 1 1 448.07 560.61 116.53 o 12 1 1 33141.49 29075.11 1113.41 o 14 1 1 17070.82 17022.13 965.76 o 16 1 1 3344.16 2904.32 206.41 o 17 1 1 359.06 343.62 71.31 o 18 1 1 13065.95 12492.80 641.67 o 19 1 1 1640.09 1794.17 98.35 o 20 1 1 11796.52 12001.41 407.01 o 21 1 1 879.72 1037.17 89.35 o 22 1 1 7276.67 8101.58 314.58 o 23 1 1 813.02 1035.23 84.96 o 24 1 1 2175.54 2643.17 134.66 o 25 1 1 306.42 531.46 64.02 o 26 1 1 820.33 1007.81 80.42 o 27 1 1 3309.47 4583.68 192.74 o 28 1 1 1891.97 2568.91 124.73 o 29 1 1 1386.39 2248.14 142.03 o -29 2 1 95.94 108.22 38.17 o -28 2 1 173.75 251.99 51.45 o -27 2 1 210.74 381.28 65.87 o -26 2 1 467.35 522.48 64.63 o -25 2 1 1127.63 1342.15 95.48 o -24 2 1 26.09 16.66 44.59 o -23 2 1 3435.48 2923.47 370.32 o -22 2 1 1585.70 1069.40 191.19 o -19 2 1 1538.86 1053.75 167.34 o -18 2 1 7085.54 5309.60 341.58 o -17 2 1 3966.94 2980.46 164.14 o -16 2 1 6931.81 5865.82 272.25 o -15 2 1 5700.08 4882.27 209.65 o -14 2 1 9049.85 8779.49 301.31 o -13 2 1 3027.83 3227.33 134.99 o -12 2 1 16681.38 16380.91 524.24 o -11 2 1 15715.09 14138.96 530.91 o -10 2 1 5796.36 5364.46 249.22 o -9 2 1 41172.85 42104.43 1527.79 o -8 2 1 3952.00 3854.15 206.54 o -7 2 1 26442.72 29032.17 932.62 o -6 2 1 21610.43 23882.00 710.31 o -5 2 1 19665.75 23057.61 686.03 o -4 2 1 26884.95 32163.08 999.47 o -3 2 1 25984.64 29674.57 919.52 o -2 2 1 27416.79 32069.82 991.32 o -1 2 1 14724.53 17643.40 557.56 o 1 2 1 2348.16 2603.36 117.30 o 2 2 1 34020.16 40926.45 1334.95 o 3 2 1 14249.12 15977.95 543.02 o 4 2 1 5684.38 6051.01 218.93 o 5 2 1 14401.39 15845.59 560.02 o 6 2 1 176.05 205.65 38.08 o 7 2 1 1413.87 1652.13 135.58 o 8 2 1 1636.39 2103.84 155.72 o 9 2 1 1414.83 1239.24 156.27 o 10 2 1 679.14 1129.85 73.87 o 11 2 1 2754.20 2595.19 125.72 o 12 2 1 661.84 633.66 47.25 o 13 2 1 20.99 64.20 30.44 o 14 2 1 2680.39 2438.53 141.09 o 15 2 1 1534.47 1562.50 142.32 o 16 2 1 653.73 661.14 74.46 o 17 2 1 1236.95 1170.28 151.71 o 18 2 1 123.43 130.96 46.44 o 19 2 1 17.35 -7.53 39.26 o 20 2 1 371.45 313.53 63.42 o 21 2 1 644.54 578.84 65.47 o 22 2 1 427.43 345.94 68.21 o 23 2 1 566.36 669.63 84.82 o 24 2 1 1895.47 2079.97 136.47 o 25 2 1 26.84 6.84 43.18 o 26 2 1 1786.22 2344.47 123.66 o 27 2 1 402.83 572.80 64.05 o 28 2 1 258.96 414.40 56.32 o -28 3 1 2894.84 3279.44 171.00 o -27 3 1 36.78 22.27 43.02 o -26 3 1 2183.46 2013.16 263.91 o -25 3 1 1140.36 924.11 203.32 o -24 3 1 314.47 222.11 54.10 o -22 3 1 1694.79 1086.90 179.96 o -21 3 1 16604.90 12398.53 773.97 o -20 3 1 1062.74 1059.29 98.36 o -19 3 1 9858.40 8641.18 461.51 o -18 3 1 576.07 673.18 68.54 o -17 3 1 2314.55 2284.45 116.86 o -16 3 1 4571.39 3931.28 163.25 o -15 3 1 1117.34 1413.94 131.93 o -14 3 1 19254.87 19120.40 655.76 o -13 3 1 14819.21 14775.88 514.70 o -12 3 1 43677.99 42238.50 1392.58 o -11 3 1 20381.93 19579.11 629.39 o -10 3 1 9726.01 9908.33 336.46 o -9 3 1 1981.97 1725.24 88.85 o -8 3 1 6453.43 6744.50 242.33 o -7 3 1 1357.34 1356.96 79.24 o -6 3 1 31575.61 31086.56 1061.56 o -5 3 1 674.29 1003.75 57.38 o -4 3 1 47759.64 51101.39 1662.53 o -3 3 1 3422.69 3867.62 209.09 o -2 3 1 28966.73 30330.98 996.60 o -1 3 1 1367.08 1282.79 126.16 o 0 3 1 8716.45 8834.16 310.51 o 1 3 1 33775.45 35630.16 1169.92 o 2 3 1 3295.57 3930.28 211.81 o 3 3 1 108685.20 115446.03 3428.54 o 4 3 1 6165.07 6728.19 215.15 o 5 3 1 85753.80 92893.12 3162.58 o 6 3 1 2588.79 2485.48 120.65 o 7 3 1 12522.43 11783.73 405.53 o 8 3 1 22408.39 20770.36 726.50 o 9 3 1 3201.14 2856.84 128.77 o 10 3 1 51242.19 47123.50 1501.55 o 11 3 1 92.46 161.30 39.76 o 12 3 1 74526.48 66639.91 2055.23 o 13 3 1 1351.14 1517.41 91.09 o 14 3 1 53831.01 48466.80 1513.89 o 15 3 1 2430.87 2248.55 114.00 o 16 3 1 13772.04 12802.44 485.10 o 17 3 1 16129.54 14918.64 555.75 o 18 3 1 428.10 401.60 59.04 o 19 3 1 17224.54 16171.20 564.04 o 20 3 1 101.11 91.04 37.67 o 21 3 1 10932.82 7510.00 717.99 o 22 3 1 8.89 26.15 41.14 o 24 3 1 93.93 66.18 66.46 o 25 3 1 340.14 223.18 92.12 o 26 3 1 2242.07 2605.85 145.83 o 27 3 1 121.11 165.48 46.05 o -26 4 1 575.50 431.60 86.82 o -25 4 1 107.87 56.69 44.89 o -23 4 1 90.74 63.00 55.91 o -22 4 1 4829.97 4905.54 370.32 o -21 4 1 2197.19 2374.92 118.90 o -20 4 1 1306.98 1318.13 101.38 o -19 4 1 8940.06 9126.26 412.31 o -18 4 1 1539.92 1767.63 97.52 o -17 4 1 7205.35 6976.43 252.17 o -16 4 1 5352.23 5091.80 255.00 o -15 4 1 11607.50 10949.81 511.89 o -14 4 1 1929.98 1820.23 95.84 o -13 4 1 13025.31 12150.40 465.18 o -12 4 1 6183.34 5920.85 232.72 o -11 4 1 2921.56 2767.40 163.61 o -10 4 1 34769.96 32334.43 1013.38 o -9 4 1 1310.98 1144.23 73.32 o -8 4 1 33107.55 29508.25 928.34 o -7 4 1 11068.09 10527.74 381.78 o -6 4 1 18301.75 17495.69 587.11 o -5 4 1 26084.06 25105.00 830.33 o -4 4 1 14683.18 13430.55 456.47 o -3 4 1 19867.36 17531.79 549.17 o -2 4 1 18588.36 17102.65 532.49 o -1 4 1 41731.53 41176.34 1241.32 o 0 4 1 1932.10 1994.93 89.72 o 1 4 1 48513.78 47559.21 1427.59 o 2 4 1 2866.98 2492.61 132.83 o 3 4 1 11319.02 10312.00 310.05 o 4 4 1 13963.02 13074.75 416.63 o 5 4 1 52.12 43.57 25.13 o 6 4 1 8506.86 7903.81 267.51 o 7 4 1 251.47 189.44 39.65 o 8 4 1 2777.41 2712.20 115.93 o 9 4 1 131.44 135.20 46.83 o 10 4 1 2214.80 1934.56 96.31 o 11 4 1 376.66 420.74 49.58 o 12 4 1 991.95 962.83 68.39 o 13 4 1 337.87 486.90 53.20 o 14 4 1 2405.51 2174.22 107.08 o 15 4 1 1897.93 1813.71 98.04 o 16 4 1 1224.40 1237.90 75.09 o 17 4 1 31.78 113.39 37.55 o 18 4 1 112.07 130.15 39.80 o 19 4 1 171.04 137.77 42.12 o 20 4 1 254.39 256.58 44.94 o 21 4 1 318.98 290.92 44.99 o 22 4 1 444.27 413.79 59.65 o 23 4 1 1523.21 1548.79 138.47 o 24 4 1 15.62 16.06 38.01 o 25 4 1 1921.71 1088.70 242.78 o -23 5 1 33.20 85.23 43.16 o -22 5 1 4168.63 5272.18 203.67 o -21 5 1 197.77 295.02 50.80 o -20 5 1 5553.16 6468.38 270.26 o -19 5 1 16.98 84.15 41.28 o -18 5 1 2769.01 3098.86 171.47 o -17 5 1 780.17 885.24 104.40 o -16 5 1 111.41 145.97 38.83 o -15 5 1 5104.68 4991.51 266.26 o -14 5 1 2590.17 2515.85 114.15 o -13 5 1 6907.03 7013.67 426.95 o -12 5 1 4770.90 4453.83 173.68 o -11 5 1 7142.41 6516.72 235.40 o -10 5 1 4116.38 3587.74 168.78 o -9 5 1 277.86 174.99 51.83 o -8 5 1 264.94 292.33 46.53 o -7 5 1 4307.22 3871.57 234.37 o -6 5 1 718.55 669.24 67.86 o -5 5 1 13446.04 12307.22 445.15 o -4 5 1 1001.09 1029.74 67.35 o -3 5 1 15932.31 14671.07 501.24 o -2 5 1 4.43 26.45 46.63 o -1 5 1 7688.01 7240.88 238.32 o 0 5 1 6584.32 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