#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:26:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181046 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212668.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_2212668_Fobs loop_ _publ_author_name 'Zhu, Ying-Gui' 'Gao, Feng' _publ_section_title ; catena-Poly[[diiodidomercury(II)]-\m-N,N'-p-phenylenebis(pyridine-3-carboxamide)-\k^2^N:N'] ; _journal_coeditor_code PV2003 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m778 _journal_page_last m779 _journal_volume 63 _journal_year 2007 _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 95.558 _cell_angle_gamma 90.000 _cell_length_a 16.0353 _cell_length_b 5.0473 _cell_length_c 25.0601 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file pv2003Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 694.43 _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 100986.95 100655.46 7743.56 o 4 0 0 3220.39 3641.02 299.36 o 8 0 0 105366.89 105412.34 11097.76 o 10 0 0 1334.49 1370.04 112.13 o 12 0 0 24087.39 27982.83 2203.24 o 14 0 0 73686.95 81719.88 6302.87 o 16 0 0 4694.82 5451.55 709.00 o 18 0 0 837.72 948.49 278.65 o 1 1 0 35929.38 37054.70 1918.74 o 3 1 0 42834.68 43417.31 2889.67 o 5 1 0 4053.44 4582.55 238.47 o 7 1 0 26812.83 27880.62 1417.83 o 9 1 0 2858.03 2701.26 163.09 o 11 1 0 13697.63 12997.08 1051.47 o 13 1 0 14814.86 15388.47 1022.03 o 15 1 0 1542.80 1428.93 146.64 o 17 1 0 4783.53 4861.10 467.69 o 19 1 0 5.74 0.00 111.61 o 0 2 0 41015.21 43489.79 2909.78 o 2 2 0 52215.57 53053.69 2753.42 o 4 2 0 32632.92 32300.68 1679.65 o 6 2 0 56395.15 60244.05 2851.90 o 8 2 0 36816.71 38355.69 1948.08 o 10 2 0 27112.23 26954.01 1534.50 o 12 2 0 21172.84 21844.07 1749.49 o 14 2 0 7543.67 7770.54 672.12 o 16 2 0 5647.83 5907.07 662.18 o 18 2 0 6582.04 6518.86 1058.10 o 1 3 0 12943.69 13313.88 640.05 o 3 3 0 4304.09 3985.45 221.30 o 5 3 0 1333.02 1273.44 85.16 o 7 3 0 11131.16 10922.34 587.96 o 9 3 0 3932.11 3796.07 200.15 o 11 3 0 2868.86 3057.95 222.39 o 13 3 0 5507.15 5651.58 519.53 o 15 3 0 1044.29 1011.88 246.69 o 17 3 0 1515.28 1361.16 215.67 o 0 4 0 791.13 757.62 107.59 o 2 4 0 12912.16 12182.98 733.54 o 4 4 0 37832.67 37573.67 1976.41 o 6 4 0 1062.01 938.83 73.99 o 8 4 0 1530.34 1567.48 160.21 o 10 4 0 29135.90 29327.46 1384.77 o 12 4 0 4687.30 5068.35 476.94 o 14 4 0 256.65 274.14 107.40 o 1 5 0 775.17 753.06 81.80 o 3 5 0 6096.98 6191.43 530.51 o 5 5 0 2030.64 2179.31 164.56 o 7 5 0 158.20 152.93 53.16 o 9 5 0 762.21 805.73 88.16 o 11 5 0 2637.18 2438.63 246.07 o 0 6 0 2633.55 2594.27 278.65 o 2 6 0 1455.07 1427.41 166.78 o 4 6 0 1858.33 1887.32 161.64 o -19 1 1 7424.34 9062.02 1469.32 o -17 1 1 172.90 233.36 98.86 o -15 1 1 9059.57 9208.47 635.58 o -13 1 1 62231.23 67777.20 4345.82 o -11 1 1 7900.59 8182.95 554.20 o -9 1 1 2586.38 2176.33 137.06 o -7 1 1 119340.98 122773.46 6232.06 o -5 1 1 61865.36 63767.17 3224.23 o -3 1 1 662.95 730.48 61.54 o -1 1 1 105993.64 108215.57 7154.47 o 1 1 1 109452.69 112238.14 5789.17 o 3 1 1 11785.95 12483.41 586.56 o 5 1 1 34280.66 37167.07 2136.67 o 7 1 1 133825.55 139175.22 8019.95 o 9 1 1 23258.68 24175.19 1566.06 o 11 1 1 1148.83 1120.23 103.37 o 13 1 1 32377.63 36341.96 2007.85 o 15 1 1 24173.38 24913.49 1634.17 o 17 1 1 503.87 590.94 210.90 o 19 1 1 3782.96 4645.21 856.43 o -18 2 1 667.66 656.77 227.78 o -16 2 1 3682.90 3577.90 364.29 o -14 2 1 9815.99 10143.33 860.12 o -12 2 1 362.15 355.04 77.13 o -10 2 1 19090.43 20204.65 1171.08 o -8 2 1 6282.87 6641.41 400.09 o -6 2 1 41746.32 40644.67 2265.05 o -4 2 1 30911.15 30886.50 1610.48 o -2 2 1 15394.47 15993.05 835.50 o 0 2 1 101182.47 101708.42 4788.78 o 2 2 1 7652.32 8369.63 441.92 o 4 2 1 43283.82 43649.87 2274.60 o 6 2 1 16958.42 17640.98 761.58 o 8 2 1 20298.43 19692.76 857.97 o 10 2 1 20302.54 20472.20 959.36 o 12 2 1 119.89 58.58 272.57 o 14 2 1 15170.36 15188.04 1250.90 o 16 2 1 17.74 40.59 124.92 o 18 2 1 1897.91 1871.34 325.01 o -17 3 1 10045.60 10475.02 916.22 o -15 3 1 3297.64 3338.43 491.35 o -13 3 1 1897.10 1775.88 219.51 o -11 3 1 22536.26 23704.04 1130.81 o -9 3 1 22455.43 21712.54 1033.64 o -7 3 1 1294.07 1323.63 90.90 o -5 3 1 18962.99 18637.28 979.25 o -3 3 1 115097.41 120529.47 6237.04 o -1 3 1 21558.38 22054.20 1058.54 o 1 3 1 6931.73 6813.95 334.24 o 3 3 1 57239.60 56898.24 2956.80 o 5 3 1 48517.51 48962.30 2539.45 o 7 3 1 1035.01 1071.91 76.52 o 9 3 1 16494.84 16206.17 765.82 o 11 3 1 31619.66 31546.89 1809.00 o 13 3 1 2937.99 3088.70 320.64 o 15 3 1 1218.90 989.50 163.59 o 17 3 1 9808.24 10362.50 912.27 o -14 4 1 32.87 166.13 178.26 o -12 4 1 768.32 896.39 106.78 o -10 4 1 172.96 175.15 71.93 o -8 4 1 31.43 25.08 64.75 o -6 4 1 15.94 7.74 32.46 o -4 4 1 96.84 122.65 58.75 o -2 4 1 33.30 25.57 42.77 o 0 4 1 660.13 744.08 72.57 o 2 4 1 178.04 154.39 56.27 o 4 4 1 328.41 305.53 46.76 o 6 4 1 527.41 551.76 54.03 o 8 4 1 248.25 244.74 43.38 o 10 4 1 450.76 518.89 68.55 o 12 4 1 418.26 425.98 110.90 o 14 4 1 151.07 155.35 113.21 o -11 5 1 4448.39 4116.29 348.53 o -9 5 1 8118.31 7817.64 446.54 o -7 5 1 3082.84 2957.54 212.93 o -5 5 1 4650.19 4569.67 813.21 o -3 5 1 11504.29 10817.53 664.15 o -1 5 1 5412.42 4887.45 319.90 o 1 5 1 399.34 376.80 59.33 o 3 5 1 13235.12 12864.97 782.56 o 5 5 1 7007.63 6619.85 420.81 o 7 5 1 1043.93 1054.39 102.46 o 9 5 1 6587.67 6685.59 394.16 o 11 5 1 5928.30 5650.84 795.43 o -4 6 1 1126.14 1268.97 123.97 o -2 6 1 276.45 255.37 65.37 o 0 6 1 453.10 415.66 72.26 o 2 6 1 304.31 288.84 66.99 o 4 6 1 778.56 962.94 180.29 o -18 0 2 1949.59 2338.42 462.09 o -16 0 2 380.68 409.03 104.63 o -14 0 2 60589.07 81370.70 8646.20 o -12 0 2 44513.66 48144.05 2766.65 o -10 0 2 2148.40 2081.96 155.97 o -8 0 2 97217.18 104292.80 11796.86 o -4 0 2 2307.38 2274.20 268.29 o 4 0 2 5191.30 5960.37 481.08 o 6 0 2 178265.08 158748.48 16663.53 o 8 0 2 188778.13 172003.78 11145.98 o 10 0 2 1050.63 1284.14 151.81 o 12 0 2 3259.72 3509.25 336.63 o 14 0 2 70386.02 81008.77 6233.65 o 16 0 2 4235.09 3980.25 391.09 o 18 0 2 123.39 243.42 114.38 o -19 1 2 449.44 574.72 235.66 o -17 1 2 4634.73 4923.44 466.48 o -15 1 2 1205.70 1187.08 124.28 o -13 1 2 14798.48 14958.13 990.80 o -11 1 2 410.96 536.61 96.23 o -9 1 2 9898.14 9666.06 516.70 o -7 1 2 30891.77 32273.47 1642.67 o -5 1 2 1069.54 1217.40 75.39 o -3 1 2 83102.52 87934.49 5051.46 o -1 1 2 113.99 309.53 32.96 o 1 1 2 29910.45 30963.37 1598.78 o 3 1 2 49510.25 52176.71 2442.57 o 5 1 2 752.48 690.30 87.57 o 7 1 2 56421.00 58077.77 2902.77 o 9 1 2 1808.99 1956.40 129.51 o 11 1 2 10883.57 11851.83 681.10 o 13 1 2 130.70 269.70 126.57 o 15 1 2 1996.38 1800.16 169.55 o 17 1 2 4778.85 5046.21 622.79 o 19 1 2 221.05 173.65 180.74 o -18 2 2 5958.57 6209.41 777.87 o -16 2 2 6686.59 6725.40 608.30 o -14 2 2 11018.88 10512.30 884.57 o -12 2 2 16150.24 16215.66 967.68 o -10 2 2 29793.01 31261.33 1781.60 o -8 2 2 30433.94 32698.66 1665.17 o -6 2 2 31097.13 30998.73 1723.12 o -4 2 2 47337.30 48797.93 2536.86 o -2 2 2 24203.04 23351.00 1211.15 o 0 2 2 49038.72 49575.46 2351.39 o 2 2 2 47832.45 48752.33 2526.05 o 4 2 2 60800.01 62641.70 3241.72 o 6 2 2 36598.93 36483.69 1577.24 o 8 2 2 23104.36 23734.19 1129.17 o 10 2 2 13332.85 13110.21 618.46 o 12 2 2 17121.70 17103.23 1616.74 o 14 2 2 11507.26 11384.64 962.95 o 16 2 2 4234.08 4447.82 440.31 o 18 2 2 2805.79 2580.88 303.17 o -17 3 2 1168.23 1150.24 193.79 o -15 3 2 146.38 172.90 335.82 o -13 3 2 7970.27 8501.10 736.54 o -11 3 2 3.28 0.00 38.77 o -9 3 2 1557.01 1665.30 105.86 o -7 3 2 12911.52 12820.37 681.23 o -5 3 2 2061.42 1983.63 121.79 o -3 3 2 15928.33 15569.74 820.79 o -1 3 2 1391.55 1364.04 78.29 o 1 3 2 14690.59 14378.20 690.08 o 3 3 2 3607.81 3703.24 208.60 o 5 3 2 1432.24 1440.91 95.25 o 7 3 2 12192.73 12171.96 647.40 o 9 3 2 14.28 0.00 31.55 o 11 3 2 4379.60 3829.98 370.01 o 13 3 2 1657.94 1868.79 270.55 o 15 3 2 383.21 564.68 130.56 o 17 3 2 957.50 1066.94 236.78 o -14 4 2 376.99 406.46 166.78 o -12 4 2 1143.16 1235.74 166.06 o -10 4 2 18837.38 19116.44 916.84 o -8 4 2 5377.75 5674.39 320.79 o -6 4 2 241.88 304.93 42.53 o -4 4 2 40939.94 40859.52 2395.92 o -2 4 2 43711.92 42208.82 2472.16 o 0 4 2 312.38 403.02 115.92 o 2 4 2 12697.55 12137.16 730.52 o 4 4 2 37825.16 38910.51 2041.30 o 6 4 2 980.95 952.64 75.56 o 8 4 2 370.15 421.85 60.91 o 10 4 2 16924.84 16667.50 991.89 o 12 4 2 9132.70 8748.76 762.62 o 14 4 2 195.73 325.53 122.54 o -11 5 2 913.05 1053.33 110.02 o -9 5 2 631.64 877.94 149.64 o -7 5 2 915.73 852.52 92.14 o -5 5 2 365.67 445.03 63.18 o -3 5 2 4677.06 4679.89 309.07 o -1 5 2 621.04 537.94 70.19 o 1 5 2 272.67 300.36 58.25 o 3 5 2 1098.73 1175.58 106.94 o 5 5 2 576.74 523.65 100.39 o 7 5 2 1340.00 1198.65 126.27 o 9 5 2 40.55 74.70 63.03 o 11 5 2 2000.11 2161.21 436.65 o -4 6 2 1626.26 1655.80 146.17 o -2 6 2 2547.39 2370.32 186.53 o 0 6 2 1528.55 1509.14 259.97 o 2 6 2 3122.54 3237.74 236.46 o 4 6 2 1597.03 1735.00 184.79 o -19 1 3 12871.24 18616.77 2151.31 o -17 1 3 1228.63 1072.76 161.34 o -15 1 3 7848.06 8094.92 563.20 o -13 1 3 59037.08 65905.09 4196.44 o -11 1 3 18628.12 17249.90 1745.27 o -9 1 3 4861.74 4897.75 360.35 o -7 1 3 144312.00 154667.19 7837.94 o -5 1 3 169380.20 177081.20 8984.70 o -3 1 3 669.63 964.71 128.39 o -1 1 3 64401.85 64602.71 3692.12 o 1 1 3 482237.84 428144.28 20070.02 o 3 1 3 28153.02 29578.62 1292.63 o 5 1 3 5416.23 5589.08 267.45 o 7 1 3 151684.63 160393.66 7546.35 o 9 1 3 60029.57 65034.15 5209.14 o 11 1 3 2990.93 3461.64 571.11 o 13 1 3 26347.36 28100.82 1559.33 o 15 1 3 22694.09 24831.30 1396.99 o 17 1 3 1420.04 1637.04 220.03 o 19 1 3 2252.62 2621.30 313.15 o -18 2 3 54.80 0.00 100.04 o -16 2 3 8304.90 9021.78 993.28 o -14 2 3 3912.94 3586.17 351.36 o -12 2 3 10627.06 11331.77 689.03 o -10 2 3 27893.70 29625.04 1701.62 o -8 2 3 91.08 134.12 34.50 o -6 2 3 69988.99 73342.55 4151.53 o -4 2 3 1563.89 1467.52 96.33 o -2 2 3 28286.87 28073.27 1461.34 o 0 2 3 62172.25 65184.61 3089.81 o 2 2 3 5251.04 5023.75 246.28 o 4 2 3 51193.74 50779.24 2373.74 o 6 2 3 2437.28 2289.12 112.14 o 8 2 3 41499.32 43074.25 2039.61 o 10 2 3 7425.07 7348.87 446.42 o 12 2 3 6252.53 6078.36 547.40 o 14 2 3 17583.45 17022.48 1395.66 o 16 2 3 734.76 490.75 135.91 o 18 2 3 4158.60 4398.68 451.20 o -17 3 3 10773.28 11274.44 1530.09 o -15 3 3 5664.17 6539.99 596.60 o -13 3 3 202.26 199.73 70.68 o -11 3 3 20863.38 23114.07 1340.69 o -9 3 3 41429.14 42559.98 2418.80 o -7 3 3 3489.90 3446.20 201.24 o -5 3 3 13594.93 13916.88 732.10 o -3 3 3 73614.13 72007.67 3725.88 o -1 3 3 31378.43 30124.81 1574.88 o 1 3 3 862.55 880.94 55.31 o 3 3 3 46541.77 46685.93 2435.90 o 5 3 3 47121.05 48385.19 2511.04 o 7 3 3 2272.06 2204.05 132.80 o 9 3 3 5648.79 5683.62 289.81 o 11 3 3 36141.51 27499.30 3033.17 o 13 3 3 6397.44 6577.88 594.31 o 15 3 3 448.11 387.85 189.29 o -14 4 3 146.45 173.03 181.86 o -12 4 3 552.52 632.58 90.44 o -10 4 3 991.72 1001.15 102.34 o -8 4 3 22.20 38.06 50.98 o -6 4 3 439.86 411.89 50.37 o -4 4 3 1574.24 1534.70 133.70 o -2 4 3 1513.37 1544.65 119.51 o 0 4 3 102.56 65.08 117.72 o 2 4 3 62.82 67.99 37.29 o 4 4 3 1252.41 1178.06 87.82 o 6 4 3 5412.52 5565.61 312.28 o 8 4 3 926.41 1178.60 104.00 o 10 4 3 4.52 0.00 51.87 o 12 4 3 750.92 790.24 143.50 o 14 4 3 229.87 386.06 130.87 o -11 5 3 2817.72 2752.40 193.23 o -9 5 3 8687.28 8735.09 552.52 o -7 5 3 253.38 283.75 58.09 o -5 5 3 492.39 576.90 73.22 o -3 5 3 11572.72 10350.64 638.05 o -1 5 3 4124.34 3860.86 260.86 o 1 5 3 3047.81 3069.51 214.33 o 3 5 3 7950.53 7733.79 483.51 o 5 5 3 8921.69 8608.04 536.81 o 7 5 3 623.40 565.03 71.93 o 9 5 3 1497.86 1611.46 330.87 o 11 5 3 5273.59 4380.05 661.73 o -4 6 3 725.57 907.99 104.70 o -2 6 3 2939.12 2943.24 219.14 o 0 6 3 53.45 67.80 55.33 o 2 6 3 26.73 0.00 52.87 o 4 6 3 3296.59 3769.59 268.02 o -18 0 4 7939.26 10618.19 1754.49 o -16 0 4 2537.05 2719.28 463.89 o -14 0 4 17650.99 24905.04 2732.91 o -12 0 4 63231.72 60597.70 5534.48 o -10 0 4 394.55 399.14 60.05 o -8 0 4 5115.38 5442.74 534.34 o -2 0 4 1166.33 868.81 104.89 o 4 0 4 18324.34 17980.38 1406.81 o 6 0 4 25287.06 24107.58 1886.64 o 8 0 4 147367.98 139421.81 10753.59 o 10 0 4 6192.05 6188.83 526.06 o 12 0 4 1165.97 1345.16 170.61 o 14 0 4 48791.55 54204.90 4215.58 o 16 0 4 23707.20 25417.70 2038.35 o 18 0 4 297.97 397.12 132.12 o -19 1 4 2907.37 3330.43 414.37 o -17 1 4 1035.23 919.22 146.93 o -15 1 4 1102.73 1149.54 119.86 o -13 1 4 11958.10 12690.04 843.31 o -11 1 4 1618.22 1519.24 158.80 o -9 1 4 18256.10 19161.83 1241.49 o -7 1 4 17207.16 17146.18 886.24 o -5 1 4 34629.32 36451.32 1845.93 o -3 1 4 32097.90 33338.45 1921.92 o -1 1 4 1513.90 1489.11 112.16 o 1 1 4 44101.66 45449.98 2608.08 o 3 1 4 4058.80 4031.23 194.18 o 5 1 4 34822.66 35346.41 1492.59 o 7 1 4 15616.06 16908.47 801.69 o 9 1 4 6896.14 6823.09 337.28 o 11 1 4 12113.14 12090.30 696.32 o 13 1 4 286.98 395.82 76.18 o 15 1 4 5605.71 5838.28 449.41 o 17 1 4 253.50 333.46 113.21 o 19 1 4 850.79 767.83 171.31 o -18 2 4 6747.49 7063.45 639.89 o -16 2 4 6563.59 6690.01 877.36 o -14 2 4 7310.49 7194.66 627.77 o -12 2 4 26249.92 26664.47 1567.94 o -10 2 4 19476.79 19996.16 1159.13 o -8 2 4 14287.36 14403.19 745.96 o -6 2 4 17443.34 17214.20 889.23 o -4 2 4 29142.84 29448.61 1705.63 o -2 2 4 76079.48 76352.70 5074.85 o 0 2 4 52869.87 54488.77 2583.06 o 2 2 4 34199.62 34899.73 1656.72 o 4 2 4 35259.59 36559.96 1900.85 o 6 2 4 47477.04 49819.12 2123.64 o 8 2 4 23750.08 23788.92 1025.26 o 10 2 4 16067.42 15302.13 1238.05 o 12 2 4 12291.87 11593.67 968.29 o 14 2 4 8920.67 8748.78 764.45 o 16 2 4 3442.62 3688.40 380.08 o 18 2 4 3476.22 3484.03 377.00 o -17 3 4 398.22 578.78 284.50 o -15 3 4 226.18 238.03 97.20 o -13 3 4 3275.99 3629.59 263.32 o -11 3 4 11.36 0.00 51.14 o -9 3 4 6216.22 6390.40 399.60 o -7 3 4 5859.59 5653.43 313.93 o -5 3 4 17353.56 17220.55 908.53 o -3 3 4 4729.47 4829.25 263.97 o -1 3 4 401.38 455.90 48.02 o 1 3 4 24392.98 24676.41 1174.68 o 3 3 4 1686.63 1553.38 98.01 o 5 3 4 11045.70 11312.47 603.60 o 7 3 4 3589.96 3551.87 205.07 o 9 3 4 3153.02 3207.03 209.41 o 11 3 4 841.48 713.92 134.37 o 13 3 4 987.32 1066.48 167.02 o 15 3 4 3011.34 2994.19 330.09 o -14 4 4 2076.10 2487.49 404.24 o -12 4 4 1469.96 1557.27 113.04 o -10 4 4 25053.76 25765.97 1230.15 o -8 4 4 16956.85 17518.70 931.24 o -6 4 4 351.23 266.63 41.55 o -4 4 4 11778.12 11870.39 717.15 o -2 4 4 38756.06 37694.82 2213.53 o 0 4 4 3915.76 3974.76 259.10 o 2 4 4 3421.84 3288.72 218.83 o 4 4 4 51650.81 51468.48 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