#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:24:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181016 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209628.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_2209628_Fobs loop_ _publ_author_name 'Wicholas, Mark' 'Dietrich, Brandon L.' 'Anderson, Oren P.' 'la Cour, Agnete' _publ_section_title ; Tetrakis[\m-1,3-bis(4-methyl-2-pyridylimino)isoindolinato]trimercury(II) dinitrate methanol tetrasolvate ; _journal_coeditor_code OM2023 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1689 _journal_page_last m1690 _journal_volume 62 _journal_year 2006 _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 126.240 _cell_angle_gamma 90.000 _cell_length_a 26.2848 _cell_length_b 19.7548 _cell_length_c 19.3757 _exptl_crystal_F_000 4168.00 _reflns_d_resolution_high 0.7981 _cod_data_source_file om2023Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mw11 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 988.25 _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 484422.72 476597.63 13144.03 o 6 0 0 824698.19 797528.50 29652.89 o 8 0 0 568288.25 538755.06 6051.57 o 10 0 0 502669.84 534652.31 9520.43 o 12 0 0 509350.00 506187.56 11489.80 o 14 0 0 220759.42 221038.84 5187.57 o 16 0 0 280281.16 275463.50 6230.10 o 18 0 0 237445.50 218321.50 6161.27 o 20 0 0 50592.39 52584.28 3342.11 o 22 0 0 123032.76 126407.80 5303.25 o 24 0 0 113055.63 110937.26 5343.39 o 26 0 0 80571.36 85214.05 5072.05 o 5 1 0 36660.72 35154.68 977.84 o 7 1 0 77507.39 79463.76 2047.63 o 9 1 0 117166.85 114829.68 1632.77 o 11 1 0 86281.92 83017.88 1399.82 o 13 1 0 53579.86 51620.79 1152.16 o 15 1 0 62563.91 61117.69 2040.85 o 17 1 0 34925.69 33862.29 1720.59 o 19 1 0 23259.23 21720.77 1622.96 o 21 1 0 8441.40 8913.68 1479.20 o 23 1 0 30936.46 30147.99 2155.48 o 25 1 0 10790.59 7871.49 1774.38 o 4 2 0 12369.62 12682.69 771.55 o 6 2 0 20889.79 20185.74 644.59 o 8 2 0 95056.34 100693.30 2037.73 o 10 2 0 85257.73 85388.11 1280.07 o 12 2 0 10807.10 11217.10 661.52 o 14 2 0 29412.89 28171.52 1171.99 o 16 2 0 24404.86 24156.97 1510.56 o 18 2 0 56313.70 54039.68 2187.81 o 20 2 0 28006.07 26099.39 2041.74 o 22 2 0 11731.82 11715.38 1615.45 o 24 2 0 6905.16 7151.53 1692.85 o 26 2 0 7855.96 8369.00 1913.27 o 1 3 0 4246.72 4526.31 391.94 o 3 3 0 10648.87 9035.36 391.61 o 5 3 0 59226.08 62994.61 867.09 o 7 3 0 7018.58 8495.78 412.66 o 9 3 0 1240.01 1648.00 411.16 o 11 3 0 12.30 335.36 417.02 o 13 3 0 25501.46 27617.87 979.78 o 15 3 0 15425.94 14676.08 1189.10 o 17 3 0 78.20 -727.16 943.79 o 19 3 0 2136.60 2839.51 1145.06 o 21 3 0 2796.21 3260.38 1312.20 o 23 3 0 96.51 525.81 1458.88 o 25 3 0 1399.95 1031.55 1675.29 o 0 4 0 11702.22 11420.01 1024.07 o 2 4 0 81348.58 85805.45 1767.24 o 4 4 0 10984.40 9877.44 385.30 o 6 4 0 7866.40 7758.81 398.03 o 8 4 0 18595.16 17778.58 660.12 o 10 4 0 33276.37 32218.96 861.94 o 12 4 0 28749.47 28619.62 982.52 o 14 4 0 40548.71 41799.24 1241.98 o 16 4 0 19517.13 19301.68 1371.26 o 18 4 0 1834.46 3522.57 1099.82 o 20 4 0 5876.00 8752.64 1317.23 o 22 4 0 15127.93 15410.19 1757.35 o 24 4 0 14087.20 15676.09 1881.04 o 26 4 0 3581.02 4075.64 1877.50 o 1 5 0 2146.96 3115.20 364.30 o 3 5 0 34375.82 35755.16 779.36 o 5 5 0 6451.90 6407.63 391.54 o 7 5 0 19582.49 20749.61 640.78 o 9 5 0 9790.09 11291.60 584.05 o 11 5 0 3444.29 3427.02 495.54 o 13 5 0 2523.82 2674.79 584.03 o 15 5 0 1039.24 2090.55 953.56 o 17 5 0 5098.85 4808.26 1093.48 o 19 5 0 6899.70 8983.74 1315.63 o 21 5 0 78.83 -34.59 1351.25 o 23 5 0 85.89 233.33 1553.82 o 25 5 0 3751.76 4478.78 1714.55 o 0 6 0 5245.45 6699.89 707.00 o 2 6 0 1087.52 2282.67 449.93 o 4 6 0 6422.96 7403.44 393.64 o 6 6 0 16882.47 15968.19 588.58 o 8 6 0 3035.93 3648.89 459.34 o 10 6 0 9416.94 8923.19 595.10 o 12 6 0 20187.04 19830.20 813.98 o 14 6 0 167.74 526.63 681.03 o 16 6 0 4932.90 5000.80 1152.86 o 18 6 0 4773.13 4638.78 1186.69 o 20 6 0 159.97 958.91 1240.20 o 22 6 0 507.76 1639.67 1446.44 o 24 6 0 1258.23 2586.35 1635.12 o 1 7 0 15859.44 15852.91 745.76 o 3 7 0 7539.67 7824.66 468.56 o 5 7 0 7519.99 7407.68 466.58 o 7 7 0 41.11 470.94 393.18 o 9 7 0 6446.89 7842.16 583.35 o 11 7 0 1879.04 2136.38 551.56 o 13 7 0 52.33 -230.27 595.94 o 15 7 0 53.41 255.68 897.92 o 17 7 0 90.57 1508.67 1099.07 o 19 7 0 2117.05 2329.51 1197.37 o 21 7 0 2691.87 4106.61 1349.99 o 23 7 0 6635.25 6274.03 1640.71 o 25 7 0 6109.36 5045.68 1776.42 o 0 8 0 58839.30 63012.12 3561.72 o 2 8 0 110633.77 106927.85 2738.83 o 4 8 0 221971.73 219727.69 2042.84 o 6 8 0 103548.92 105761.79 1530.93 o 8 8 0 32300.67 29822.83 898.10 o 10 8 0 78028.64 75501.92 1478.35 o 12 8 0 71122.95 72774.70 1521.86 o 14 8 0 46787.34 46026.88 1326.43 o 16 8 0 71117.98 68856.84 2427.27 o 18 8 0 30894.55 29952.60 1803.16 o 20 8 0 24161.64 25339.36 2438.07 o 22 8 0 20570.90 21635.80 1895.66 o 24 8 0 15836.76 15707.54 1948.47 o 1 9 0 467939.66 467804.88 8894.14 o 3 9 0 593280.19 580844.56 7777.68 o 5 9 0 404772.16 403775.53 4210.70 o 7 9 0 290015.31 286738.66 3200.76 o 9 9 0 278352.88 281593.09 2866.91 o 11 9 0 315709.41 321102.28 3761.95 o 13 9 0 211039.75 217526.41 4196.44 o 15 9 0 179357.56 188862.73 5627.55 o 17 9 0 128821.03 125293.17 3339.37 o 19 9 0 129165.95 132735.31 4921.81 o 21 9 0 111436.09 108725.89 3515.34 o 23 9 0 70158.46 67715.00 3092.02 o 0 10 0 71476.98 74556.43 2594.02 o 2 10 0 39377.61 40575.12 1055.69 o 4 10 0 37372.16 37775.68 1060.73 o 6 10 0 23515.36 23112.60 817.21 o 8 10 0 13338.44 13100.32 726.69 o 10 10 0 19244.47 19706.11 887.54 o 12 10 0 30345.74 29819.11 1106.34 o 14 10 0 9275.17 8945.05 855.45 o 16 10 0 2712.99 2777.69 1267.35 o 18 10 0 11969.75 12036.60 1534.88 o 20 10 0 10540.70 11468.70 1634.07 o 22 10 0 6960.60 8536.31 1758.63 o 24 10 0 1491.70 2664.13 1869.59 o 1 11 0 73674.72 72545.13 1913.65 o 3 11 0 35978.69 36356.14 1094.92 o 5 11 0 21014.19 19210.69 783.00 o 7 11 0 48197.41 49237.44 1202.05 o 9 11 0 46844.98 50303.46 1315.52 o 11 11 0 55527.18 57865.02 1474.80 o 13 11 0 44700.42 48279.50 1417.52 o 15 11 0 43795.38 45877.06 2101.15 o 17 11 0 22116.12 23795.61 1744.69 o 19 11 0 15025.73 16113.89 1642.15 o 21 11 0 18501.85 17996.56 1926.98 o 23 11 0 15639.55 16604.89 2113.43 o 0 12 0 5515.60 4828.51 1121.84 o 2 12 0 1403.27 1722.98 720.92 o 4 12 0 12093.55 12680.34 790.64 o 6 12 0 13758.51 13769.11 874.97 o 8 12 0 6433.28 6803.15 783.91 o 10 12 0 986.78 1510.31 728.38 o 12 12 0 522.81 802.79 806.80 o 14 12 0 373.43 2273.96 1008.01 o 16 12 0 6243.86 8211.21 1609.47 o 18 12 0 6211.76 9084.83 1764.03 o 20 12 0 176.98 2132.64 1850.72 o 22 12 0 61.21 -1083.03 2136.73 o 1 13 0 57660.91 56930.98 1892.67 o 3 13 0 65402.04 62090.89 1979.26 o 5 13 0 61124.13 56007.05 1904.83 o 7 13 0 100427.49 103014.51 3794.36 o 9 13 0 64192.89 66468.67 1803.77 o 11 13 0 40775.63 40177.43 1496.26 o 13 13 0 26844.65 29604.40 1585.67 o 15 13 0 28526.49 32753.66 2342.57 o 17 13 0 27660.39 27797.89 2262.42 o 19 13 0 35145.65 38207.83 3116.11 o 21 13 0 13438.61 13480.04 2287.54 o 0 14 0 2369.69 3379.95 1231.84 o 2 14 0 3848.96 4120.02 842.63 o 4 14 0 225.54 323.04 860.22 o 6 14 0 261.75 -623.40 876.14 o 8 14 0 36.15 512.96 913.72 o 10 14 0 129.49 -264.39 1005.44 o 12 14 0 691.41 1113.24 1046.92 o 14 14 0 1425.68 1955.79 1036.56 o 16 14 0 1493.50 508.41 1622.27 o 18 14 0 233.91 341.45 1828.94 o 20 14 0 105.38 827.22 1958.87 o 1 15 0 26068.28 25339.49 1443.01 o 3 15 0 3687.46 4455.57 853.19 o 5 15 0 8856.34 8591.29 1113.24 o 7 15 0 14525.02 12950.93 1236.15 o 9 15 0 6004.87 7817.87 1149.39 o 11 15 0 11027.58 11296.05 1378.17 o 13 15 0 8460.79 7498.31 1220.23 o 15 15 0 10241.21 9892.89 1683.45 o 17 15 0 8074.32 9401.99 2559.00 o 19 15 0 3231.71 3085.66 2453.26 o 21 15 0 3082.45 5194.04 2716.00 o 0 16 0 26117.02 27462.81 2263.85 o 2 16 0 7025.85 6539.34 1006.30 o 4 16 0 5213.81 5332.86 995.64 o 6 16 0 2104.55 3193.12 948.80 o 8 16 0 276.18 400.49 1042.15 o 10 16 0 6847.13 6406.63 1187.72 o 12 16 0 14597.31 15002.26 1452.06 o 14 16 0 7040.98 8669.90 1255.15 o 16 16 0 1811.32 2224.86 2154.68 o 18 16 0 1442.91 4332.54 2667.03 o 20 16 0 90.44 2703.00 2930.51 o 1 17 0 75829.01 73104.24 2456.22 o 3 17 0 45815.80 44720.30 2016.23 o 5 17 0 91873.71 87290.77 2749.65 o 7 17 0 59299.16 58292.78 2294.79 o 9 17 0 42016.58 42303.61 2061.68 o 11 17 0 55885.90 53929.30 2310.58 o 13 17 0 42825.47 45399.40 2517.66 o 15 17 0 24784.86 28296.72 2705.79 o 17 17 0 38113.11 48151.31 3858.11 o 19 17 0 22122.75 25919.25 3271.72 o 0 18 0 205483.20 199722.73 5821.51 o 2 18 0 118968.45 120844.44 3314.29 o 4 18 0 60284.64 53847.59 2294.22 o 6 18 0 91722.48 92579.01 2925.30 o 8 18 0 83645.86 78865.93 2785.87 o 10 18 0 92734.19 93573.25 3023.71 o 12 18 0 83795.45 82095.24 3383.41 o 14 18 0 80959.43 84351.75 3823.86 o 16 18 0 96330.81 100888.59 7556.70 o 18 18 0 71823.39 81603.09 6667.68 o 1 19 0 2590.74 3139.71 1156.75 o 3 19 0 4849.06 6044.31 1392.37 o 5 19 0 554.58 1269.77 1112.19 o 7 19 0 126.70 401.82 1180.80 o 9 19 0 3515.09 4751.24 1324.72 o 11 19 0 3308.69 4199.56 1346.28 o 13 19 0 4354.53 5189.50 1556.10 o 15 19 0 1504.73 2538.85 1957.13 o 0 20 0 52747.02 50537.46 3296.06 o 2 20 0 21552.39 20507.39 1668.75 o 4 20 0 22090.73 22147.19 1689.37 o 6 20 0 18948.17 16968.01 1603.27 o 8 20 0 21989.64 23106.67 1803.52 o 10 20 0 17959.79 16774.59 1674.38 o 12 20 0 12334.80 12750.38 1730.47 o 14 20 0 17790.48 19890.87 3083.58 o 1 21 0 4985.24 5166.67 1630.80 o 3 21 0 9168.31 7289.04 1399.19 o 5 21 0 5899.94 6739.50 1361.82 o 7 21 0 10891.91 11501.07 1578.71 o 9 21 0 8521.57 10266.52 1833.83 o 11 21 0 645.58 3415.48 1557.25 o 13 21 0 933.34 2300.80 1549.77 o 0 22 0 59582.40 56712.11 5891.19 o 2 22 0 44795.86 42749.56 2397.25 o 4 22 0 80218.22 75950.95 3034.27 o 6 22 0 43921.69 40518.33 2297.05 o 8 22 0 38188.84 36912.97 2276.84 o 10 22 0 30293.44 29854.86 2103.47 o 12 22 0 23503.99 25128.80 2610.07 o 1 23 0 4.51 -1374.05 1374.05 o 3 23 0 2525.06 2254.26 1452.93 o 5 23 0 825.68 1778.37 1555.57 o 7 23 0 237.51 2257.02 1567.76 o 9 23 0 270.24 529.85 1587.74 o 0 24 0 21942.13 16287.07 3224.12 o 2 24 0 17319.82 17108.86 1899.14 o 4 24 0 12914.67 12427.84 1825.29 o 6 24 0 15947.58 17389.01 1992.70 o -27 1 1 3007.64 4015.44 1893.92 o -25 1 1 2862.76 3560.07 1634.35 o -23 1 1 4105.37 3836.56 1407.85 o -21 1 1 2979.03 4407.47 1266.94 o -19 1 1 19737.39 19031.36 1496.69 o -17 1 1 10954.64 11943.63 1191.13 o -15 1 1 2374.35 2936.79 843.57 o -13 1 1 11513.88 11376.18 913.82 o -11 1 1 32673.78 33216.79 1216.56 o -9 1 1 12201.84 12022.63 886.87 o -7 1 1 757.07 2109.28 394.97 o -5 1 1 177058.23 189140.92 3592.95 o 3 1 1 56237.82 46247.63 2510.92 o 5 1 1 29995.34 31882.95 1083.41 o 7 1 1 84244.71 81683.77 1168.28 o 9 1 1 4960.27 5486.03 491.18 o 11 1 1 9240.56 8418.40 622.39 o 13 1 1 12508.91 11810.27 781.37 o 15 1 1 24710.80 23361.15 1549.02 o 17 1 1 27104.48 25665.41 1585.69 o 19 1 1 9647.74 9760.27 1376.07 o 21 1 1 34007.48 33431.82 2163.88 o 23 1 1 6479.50 6261.59 1671.52 o 25 1 1 7040.50 8070.27 1850.44 o -26 2 1 6075.73 6777.31 1802.06 o -24 2 1 3471.27 3449.47 1516.28 o -22 2 1 4262.52 6460.25 1323.39 o -20 2 1 558.04 846.41 1072.07 o -18 2 1 14526.96 14318.16 1307.63 o -16 2 1 4044.37 4546.08 917.47 o -14 2 1 1052.13 405.23 583.61 o -12 2 1 8629.49 9640.00 665.48 o -10 2 1 25242.54 24073.22 1039.55 o -8 2 1 22831.89 23181.59 870.26 o -6 2 1 50822.83 54713.26 1374.24 o -4 2 1 28006.50 23097.79 898.24 o 2 2 1 64311.24 71030.52 1462.85 o 4 2 1 11840.99 11290.89 384.50 o 6 2 1 110700.59 111642.05 1906.02 o 8 2 1 19015.91 20163.68 662.17 o 10 2 1 7248.06 7698.76 625.89 o 12 2 1 33457.76 35367.02 1035.04 o 14 2 1 911.96 1179.44 790.26 o 16 2 1 191.41 562.28 1027.59 o 18 2 1 138.05 1052.17 1129.32 o 20 2 1 4230.06 4435.06 1363.96 o 22 2 1 117.38 -225.81 1466.28 o 24 2 1 6794.73 5934.31 1775.83 o -27 3 1 1022.38 3796.22 1742.57 o -25 3 1 21.65 133.33 1477.36 o -23 3 1 41.71 690.34 1354.43 o -21 3 1 5809.18 5928.30 1322.45 o -19 3 1 1753.76 1714.56 1024.29 o -17 3 1 1983.57 2547.49 871.30 o -15 3 1 12661.82 13237.68 1055.92 o -13 3 1 110.76 496.85 454.33 o -11 3 1 1969.39 2597.69 472.08 o -9 3 1 5436.44 5882.35 470.29 o -7 3 1 68.78 1283.76 335.55 o -5 3 1 85729.73 84002.65 1194.49 o -3 3 1 16723.50 18960.84 652.55 o -1 3 1 13437.16 11544.20 463.91 o 1 3 1 2794.61 1852.61 280.65 o 3 3 1 33441.53 36472.60 636.40 o 5 3 1 10334.88 12153.05 445.56 o 7 3 1 4156.91 4996.66 472.39 o 9 3 1 1920.38 2843.95 451.59 o 11 3 1 5285.87 5429.02 581.48 o 13 3 1 1897.85 2943.27 573.41 o 15 3 1 2016.04 3470.33 1266.23 o 17 3 1 356.05 996.60 1090.18 o 19 3 1 196.61 -148.46 1233.21 o 21 3 1 2801.59 3495.66 1401.41 o 23 3 1 148.25 504.88 1541.93 o 25 3 1 967.64 20.90 1802.96 o -26 4 1 71360.84 70722.70 3167.76 o -24 4 1 84566.12 84749.88 3202.83 o -22 4 1 145354.98 141278.19 3877.68 o -20 4 1 195649.70 196783.48 4372.61 o -18 4 1 154551.34 145838.11 3409.57 o -16 4 1 157352.86 158870.64 3288.67 o -14 4 1 224249.73 220632.84 3290.55 o -12 4 1 274931.16 261713.72 2369.78 o -10 4 1 399711.19 406271.31 4481.55 o -8 4 1 645674.13 630492.94 4402.78 o -6 4 1 400449.59 403696.25 4677.90 o -4 4 1 552386.44 547832.88 8367.25 o -2 4 1 274077.38 270886.72 10475.64 o 0 4 1 161409.81 166363.11 6756.56 o 2 4 1 301549.25 288811.94 4124.69 o 4 4 1 825225.50 785995.25 3747.33 o 6 4 1 297375.00 287973.03 2263.85 o 8 4 1 615760.75 613706.44 4249.51 o 10 4 1 254366.55 251505.55 2517.62 o 12 4 1 226309.28 224446.09 2700.05 o 14 4 1 242495.66 245012.41 3346.07 o 16 4 1 146947.80 147824.83 3957.39 o 18 4 1 120664.54 116702.41 3297.93 o 20 4 1 114530.38 112245.19 3445.19 o 22 4 1 76757.38 70638.50 2973.63 o 24 4 1 69097.23 68046.71 3178.66 o -25 5 1 73172.29 72677.70 3069.03 o -23 5 1 87738.77 82923.01 3122.83 o -21 5 1 112742.77 112739.03 3360.07 o -19 5 1 125795.51 123948.67 3288.66 o -17 5 1 99343.45 96801.06 2715.22 o -15 5 1 149404.88 150714.86 2898.61 o -13 5 1 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9 21 2115.88 3138.13 1923.65 o -11 9 21 2706.61 4752.43 1832.87 o -9 9 21 4631.73 3869.65 1839.32 o -24 10 21 106.75 4400.11 3781.17 o -22 10 21 7.85 -272.87 2337.09 o -20 10 21 183.43 1497.43 1966.75 o -18 10 21 41.45 886.89 2540.56 o -16 10 21 162.94 1283.16 1931.67 o -14 10 21 2094.69 2923.02 1870.20 o -12 10 21 1297.89 2665.35 1930.12 o -10 10 21 2000.81 3176.06 2096.60 o -21 11 21 117.01 -2098.91 2098.91 o -19 11 21 6.47 1726.43 2003.34 o -17 11 21 967.58 1805.75 2090.32 o -15 11 21 8.04 615.77 1917.43 o -13 11 21 758.14 2027.00 1970.95 o -11 11 21 19.77 194.70 1861.75 o -20 12 21 3077.45 3893.70 3634.87 o -18 12 21 2250.78 2871.13 2051.52 o -16 12 21 718.10 3831.80 2015.88 o -14 12 21 1920.69 3096.35 2154.05 o -28 0 22 42320.67 45092.65 5266.62 o -26 0 22 56263.09 52328.63 5176.60 o -24 0 22 67902.00 75083.15 6200.66 o -22 0 22 101906.23 108680.86 7106.57 o -20 0 22 98900.80 107381.26 6836.48 o -18 0 22 79749.66 80905.28 4304.87 o -16 0 22 58723.30 64861.05 4054.29 o -14 0 22 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