#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234255.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_2234255_Fobs loop_ _publ_author_name 'Ma, Teng' 'Wang, Yuanlu' 'Wang, Fengliang' 'Li, Fei' _publ_section_title ; catena-Poly[[dichloridomercury(II)]-N'-nicotinoylnicotinohydrazide] ; _journal_coeditor_code HP2029 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m367 _journal_volume 68 _journal_year 2012 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.394 _cell_angle_gamma 90.000 _cell_length_a 7.2514 _cell_length_b 4.7113 _cell_length_c 21.8591 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file hp2029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080110A in P2/n New: P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.16 _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, -y, -z' 'x, -y, 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 1 0 0 30011.82 23725.75 446.18 o 2 0 0 5690.01 5719.86 62.31 o 3 0 0 28895.00 28137.62 284.53 o 4 0 0 10433.90 10568.21 116.03 o 5 0 0 2032.85 2103.16 34.16 o 6 0 0 2522.29 2502.17 40.89 o 7 0 0 2624.58 2689.69 46.10 o 0 1 0 4365.77 4665.45 88.40 o 1 1 0 9047.07 8740.35 114.66 o 2 1 0 8772.36 8730.64 72.59 o 3 1 0 16590.90 16307.11 294.51 o 4 1 0 7581.04 7651.24 69.22 o 5 1 0 3025.47 3048.69 35.12 o 6 1 0 6821.08 6667.03 88.68 o 7 1 0 2334.12 2321.59 52.89 o 8 1 0 701.37 695.05 57.82 o 0 2 0 1803.24 1953.63 45.55 o 1 2 0 2071.48 2106.45 24.45 o 2 2 0 3826.94 3926.69 40.57 o 3 2 0 897.13 860.92 16.79 o 4 2 0 1551.48 1488.23 27.24 o 5 2 0 2531.79 2489.93 41.02 o 6 2 0 354.46 356.84 20.88 o 7 2 0 681.99 637.18 31.10 o 0 3 0 12.96 14.16 7.15 o 1 3 0 1036.56 1105.37 17.05 o 2 3 0 326.20 330.17 8.78 o 3 3 0 104.40 114.54 8.00 o 4 3 0 140.61 147.60 12.83 o 5 3 0 145.67 141.75 14.14 o 6 3 0 27.66 28.71 11.58 o 7 3 0 5.46 5.31 25.12 o 0 4 0 942.80 970.44 24.22 o 1 4 0 208.69 229.77 10.72 o 2 4 0 11.49 6.05 4.99 o 3 4 0 383.71 430.45 19.03 o 4 4 0 263.51 259.79 16.98 o 5 4 0 12.54 26.18 11.51 o 0 5 0 729.75 747.32 36.16 o 1 5 0 594.00 614.96 18.66 o 2 5 0 579.16 603.04 23.88 o 3 5 0 393.58 428.61 21.32 o -8 1 1 240.16 220.16 19.77 o -7 1 1 1255.70 1232.95 37.25 o -6 1 1 1237.96 1234.03 37.33 o -5 1 1 309.05 318.93 10.41 o -4 1 1 3132.26 3119.49 33.25 o -3 1 1 2353.23 2276.55 24.44 o -2 1 1 56.43 64.65 4.99 o -1 1 1 2972.04 3041.45 26.85 o 0 1 1 7122.04 7323.61 74.91 o 1 1 1 83.53 120.55 8.05 o 2 1 1 2028.07 2061.72 28.06 o 3 1 1 12037.32 12090.53 200.38 o 4 1 1 491.60 486.72 12.36 o 5 1 1 176.16 185.77 9.93 o 6 1 1 2258.20 2327.87 44.11 o 7 1 1 419.38 386.82 23.01 o 8 1 1 24.97 -4.85 12.98 o -7 2 1 1244.85 1202.44 37.33 o -6 2 1 2479.26 2341.01 50.05 o -5 2 1 1907.86 1791.92 39.36 o -4 2 1 4749.27 4767.09 51.36 o -3 2 1 9465.28 9480.38 89.87 o -2 2 1 2825.31 2867.98 31.34 o -1 2 1 10292.21 10458.50 95.77 o 0 2 1 15219.92 14792.19 150.63 o 1 2 1 2772.41 2696.16 28.78 o 2 2 1 5435.97 5468.78 53.96 o 3 2 1 6343.47 6114.90 61.34 o 4 2 1 2090.63 2077.04 34.26 o 5 2 1 1797.65 1770.37 35.20 o 6 2 1 3309.86 3141.91 62.26 o 7 2 1 1011.20 965.66 34.21 o -7 3 1 726.44 751.29 31.62 o -6 3 1 891.04 905.19 31.46 o -5 3 1 2145.20 2143.80 46.65 o -4 3 1 4307.13 4138.41 68.74 o -3 3 1 3224.09 3258.80 52.49 o -2 3 1 6154.48 6157.17 62.58 o -1 3 1 8755.96 8950.36 85.70 o 0 3 1 7875.67 8010.17 87.93 o 1 3 1 6092.40 6058.16 60.64 o 2 3 1 5874.50 5971.35 70.44 o 3 3 1 6047.06 5938.07 72.17 o 4 3 1 2339.39 2317.83 37.73 o 5 3 1 2612.86 2670.83 54.80 o 6 3 1 1926.23 1898.96 47.58 o 7 3 1 760.83 737.33 47.75 o -5 4 1 1942.78 1972.75 47.91 o -4 4 1 892.48 902.99 41.65 o -3 4 1 816.98 789.92 28.04 o -2 4 1 1940.30 1913.04 31.84 o -1 4 1 2731.79 2703.88 34.47 o 0 4 1 1108.22 1150.64 18.88 o 1 4 1 2065.21 2083.97 33.16 o 2 4 1 4260.21 4330.72 57.53 o 3 4 1 1947.66 1988.39 43.17 o 4 4 1 2188.49 2216.58 49.10 o 5 4 1 1151.18 1216.22 44.11 o -3 5 1 428.78 369.21 19.92 o -2 5 1 1026.20 990.10 24.90 o -1 5 1 338.70 326.12 22.54 o 0 5 1 370.32 366.79 18.61 o 1 5 1 890.90 860.38 22.73 o 2 5 1 49.92 57.29 10.88 o 3 5 1 17.23 8.96 9.53 o -7 0 2 1755.16 1788.82 34.87 o -6 0 2 4348.81 4451.72 65.71 o -5 0 2 3048.60 3050.26 43.16 o -4 0 2 13146.95 13578.78 144.07 o -3 0 2 21183.33 21525.97 218.78 o -2 0 2 8851.83 9022.55 93.61 o -1 0 2 28162.35 25268.39 469.70 o 0 0 2 15702.81 14414.77 265.89 o 1 0 2 17792.59 16986.69 274.81 o 2 0 2 22180.88 20451.73 749.00 o 3 0 2 15558.84 15332.10 161.14 o 4 0 2 5938.85 6138.15 73.62 o 5 0 2 9505.31 9849.37 159.61 o 6 0 2 13835.25 14030.42 195.28 o 7 0 2 1572.14 1550.54 44.68 o 8 0 2 950.16 965.43 66.20 o -8 1 2 709.41 674.72 30.37 o -7 1 2 2500.47 2495.58 43.40 o -6 1 2 3402.65 3478.04 60.28 o -5 1 2 4791.66 4699.85 71.84 o -4 1 2 4736.10 4521.37 52.98 o -3 1 2 5812.70 5584.73 50.18 o -2 1 2 11758.62 11945.51 88.99 o -1 1 2 17568.92 17773.07 190.11 o 0 1 2 27823.04 24574.10 249.03 o 1 1 2 6851.71 6927.41 73.49 o 2 1 2 18434.04 17671.59 461.67 o 3 1 2 16531.91 16408.66 270.36 o 4 1 2 4108.17 4197.76 48.09 o 5 1 2 3861.24 3779.37 57.39 o 6 1 2 1843.64 1792.38 39.08 o 7 1 2 1406.45 1327.96 56.91 o 8 1 2 1037.12 1104.71 42.23 o -7 2 2 388.21 390.36 22.32 o -6 2 2 1347.23 1275.90 34.86 o -5 2 2 2363.23 2231.18 44.61 o -4 2 2 2524.17 2638.69 32.43 o -3 2 2 3642.30 3819.59 40.85 o -2 2 2 5817.73 5865.98 57.30 o -1 2 2 3956.27 4111.54 48.96 o 0 2 2 480.81 460.08 9.69 o 1 2 2 6055.36 5977.46 66.03 o 2 2 2 2041.90 2016.80 28.72 o 3 2 2 234.79 223.20 14.96 o 4 2 2 1944.80 1854.38 37.19 o 5 2 2 1297.58 1259.93 44.84 o 6 2 2 547.23 529.69 24.72 o 7 2 2 362.64 351.43 23.07 o -7 3 2 3.47 -1.84 15.39 o -6 3 2 27.01 33.36 11.21 o -5 3 2 428.99 383.75 19.25 o -4 3 2 4.09 -0.22 7.23 o -3 3 2 78.58 91.84 10.39 o -2 3 2 726.57 750.42 14.28 o -1 3 2 3.40 6.03 3.49 o 0 3 2 4.95 5.62 3.91 o 1 3 2 565.56 586.97 16.74 o 2 3 2 199.79 195.95 9.41 o 3 3 2 18.20 18.57 5.92 o 4 3 2 182.68 166.80 10.95 o 5 3 2 267.80 296.75 18.65 o 6 3 2 3.63 -0.19 10.84 o -6 4 2 107.45 83.69 14.87 o -5 4 2 334.37 342.92 20.27 o -4 4 2 128.10 127.57 13.00 o -3 4 2 107.34 119.40 11.53 o -2 4 2 427.03 429.21 36.48 o -1 4 2 226.34 249.77 9.79 o 0 4 2 127.73 129.44 8.49 o 1 4 2 112.57 104.07 7.40 o 2 4 2 619.85 674.22 22.41 o 3 4 2 95.96 120.68 9.88 o 4 4 2 13.36 24.67 10.40 o 5 4 2 350.73 349.61 22.10 o -3 5 2 270.29 260.22 17.93 o -2 5 2 866.53 938.17 29.47 o -1 5 2 705.53 726.63 40.28 o 0 5 2 190.82 199.89 14.76 o 1 5 2 620.33 633.30 25.98 o 2 5 2 610.38 642.48 24.72 o 3 5 2 190.67 226.51 17.03 o -8 1 3 102.99 116.86 14.76 o -7 1 3 1720.34 1692.11 34.00 o -6 1 3 2547.08 2567.48 40.43 o -5 1 3 736.90 769.00 14.44 o -4 1 3 2245.61 2237.95 22.91 o -3 1 3 5701.44 5733.85 51.16 o -2 1 3 1179.63 1219.88 14.22 o -1 1 3 3600.61 3613.87 36.10 o 0 1 3 4644.87 4636.20 49.44 o 1 1 3 494.09 517.40 10.99 o 2 1 3 3384.92 3265.32 42.03 o 3 1 3 2241.89 2085.88 38.10 o 4 1 3 450.26 448.11 17.03 o 5 1 3 955.83 948.59 26.41 o 6 1 3 967.20 998.24 37.31 o 7 1 3 103.27 122.98 44.19 o -8 2 3 312.21 325.78 45.69 o -7 2 3 1088.00 1126.01 35.31 o -6 2 3 1461.50 1408.35 29.48 o -5 2 3 1058.20 1046.09 24.46 o -4 2 3 6403.44 6500.42 59.62 o -3 2 3 7865.73 7811.93 62.54 o -2 2 3 4439.71 4653.87 42.48 o -1 2 3 8975.23 9091.85 83.36 o 0 2 3 14191.22 14139.47 144.69 o 1 2 3 6606.29 6668.27 73.33 o 2 2 3 4746.31 4619.32 55.65 o 3 2 3 6753.86 6580.89 78.25 o 4 2 3 2132.57 2121.42 44.20 o 5 2 3 2554.31 2456.59 43.45 o 6 2 3 2352.29 2254.01 44.25 o 7 2 3 646.56 636.83 30.18 o -7 3 3 818.75 803.26 31.90 o -6 3 3 2255.81 2182.70 49.56 o -5 3 3 2313.47 2300.68 48.00 o -4 3 3 1246.97 1219.47 30.57 o -3 3 3 5087.82 5053.26 188.27 o -2 3 3 5930.05 6034.49 61.64 o -1 3 3 3136.79 3093.62 34.27 o 0 3 3 3845.77 3771.71 46.49 o 1 3 3 7207.42 7193.58 81.38 o 2 3 3 6890.16 6900.11 80.47 o 3 3 3 2877.68 2872.44 42.50 o 4 3 3 4637.70 4718.71 64.59 o 5 3 3 3659.27 3626.73 68.54 o 6 3 3 1449.15 1383.19 41.03 o -6 4 3 848.19 912.35 39.25 o -5 4 3 1178.02 1174.41 35.11 o -4 4 3 729.02 719.02 26.92 o -3 4 3 860.87 828.10 26.05 o -2 4 3 3526.30 3471.46 63.68 o -1 4 3 1899.48 1947.71 27.88 o 0 4 3 1905.88 1965.80 31.40 o 1 4 3 4563.74 4655.29 59.78 o 2 4 3 1485.72 1475.02 27.96 o 3 4 3 1124.92 1123.44 25.19 o 4 4 3 1669.35 1630.06 41.38 o 5 4 3 989.56 967.44 74.18 o -3 5 3 655.00 644.89 25.53 o -2 5 3 442.80 425.02 20.57 o -1 5 3 431.03 429.14 19.65 o 0 5 3 362.04 351.16 12.73 o 1 5 3 261.74 291.13 16.71 o 2 5 3 432.90 444.76 28.07 o 3 5 3 181.05 162.80 17.14 o -8 0 4 567.22 588.31 33.47 o -7 0 4 7438.07 7531.92 163.58 o -6 0 4 4483.69 4502.42 59.99 o -5 0 4 2237.61 2248.04 34.19 o -4 0 4 15305.76 15320.53 160.16 o -3 0 4 20943.96 21284.12 246.96 o -2 0 4 6199.06 6041.90 88.89 o -1 0 4 3671.59 3717.01 70.15 o 0 0 4 21710.71 21405.93 300.93 o 1 0 4 5201.81 5296.78 113.29 o 2 0 4 17323.63 17068.27 214.32 o 3 0 4 22516.53 22226.91 449.10 o 4 0 4 5226.87 5277.23 84.55 o 5 0 4 8233.77 8571.44 128.76 o 6 0 4 6420.19 6865.07 112.32 o 7 0 4 2794.44 2812.86 106.60 o -8 1 4 966.56 950.43 31.17 o -7 1 4 1375.57 1400.59 30.37 o -6 1 4 2437.89 2394.34 33.39 o -5 1 4 2205.52 2163.99 37.57 o -4 1 4 8577.60 8386.45 70.73 o -3 1 4 10753.74 10755.42 89.84 o -2 1 4 4010.93 4118.44 49.84 o -1 1 4 31523.77 29553.33 494.41 o 0 1 4 26584.32 25766.94 404.45 o 1 1 4 10676.67 10845.51 113.81 o 2 1 4 7471.31 7272.79 110.07 o 3 1 4 8462.71 8170.26 95.83 o 4 1 4 6283.65 6167.95 92.01 o 5 1 4 2843.49 2823.14 57.41 o 6 1 4 3060.19 2977.52 57.89 o 7 1 4 1151.19 1141.37 33.94 o -8 2 4 347.65 352.51 59.19 o -7 2 4 592.19 590.96 20.70 o -6 2 4 1337.06 1375.00 28.90 o -5 2 4 2433.33 2453.97 33.24 o -4 2 4 849.35 849.97 16.55 o -3 2 4 1967.54 1986.86 22.38 o -2 2 4 7143.37 7273.21 71.78 o -1 2 4 1902.31 1927.40 19.60 o 0 2 4 4639.72 4799.82 56.04 o 1 2 4 6181.62 6393.15 71.30 o 2 2 4 3865.05 3943.44 49.84 o 3 2 4 2449.25 2510.46 38.36 o 4 2 4 2033.19 1972.42 35.69 o 5 2 4 1260.77 1233.66 29.92 o 6 2 4 185.70 196.79 21.31 o 7 2 4 588.13 543.84 28.30 o -7 3 4 20.91 23.32 12.00 o -6 3 4 78.10 86.27 13.33 o -5 3 4 301.61 281.10 16.60 o -4 3 4 44.22 36.00 8.37 o -3 3 4 572.08 605.06 16.93 o -2 3 4 780.78 771.38 14.61 o -1 3 4 34.01 36.87 4.29 o 0 3 4 161.73 178.06 8.54 o 1 3 4 897.90 890.06 18.15 o 2 3 4 52.41 49.96 6.67 o 3 3 4 247.74 275.07 12.76 o 4 3 4 517.78 504.10 17.89 o 5 3 4 19.08 12.32 8.78 o 6 3 4 3.60 -8.00 13.07 o -6 4 4 212.20 208.40 34.47 o -5 4 4 16.43 18.57 9.62 o -4 4 4 601.23 585.27 40.31 o -3 4 4 1433.96 1435.38 34.94 o -2 4 4 131.53 155.79 10.59 o -1 4 4 254.45 252.90 16.52 o 0 4 4 502.83 500.82 13.00 o 1 4 4 281.35 324.94 16.47 o 2 4 4 46.30 35.71 6.96 o 3 4 4 63.28 59.96 8.65 o 4 4 4 180.03 170.98 16.26 o 5 4 4 50.15 30.13 12.36 o -3 5 4 465.16 497.99 21.93 o -2 5 4 470.02 515.14 22.04 o -1 5 4 219.79 255.81 15.88 o 0 5 4 636.64 687.00 16.95 o 1 5 4 639.42 672.43 25.00 o 2 5 4 243.43 270.18 14.32 o 3 5 4 375.78 424.36 22.98 o -8 1 5 120.20 145.74 15.18 o -7 1 5 886.66 933.12 20.75 o -6 1 5 129.40 127.76 8.81 o -5 1 5 456.51 438.11 12.62 o -4 1 5 8169.40 8248.11 96.71 o -3 1 5 1972.41 2007.95 21.63 o -2 1 5 1179.32 1301.32 20.96 o -1 1 5 29815.93 28457.97 479.88 o 0 1 5 16076.06 16510.65 214.97 o 1 1 5 337.14 344.45 14.83 o 2 1 5 3444.67 3348.43 45.12 o 3 1 5 4515.48 4663.15 61.89 o 4 1 5 81.99 83.88 11.83 o 5 1 5 447.76 432.84 20.33 o 6 1 5 835.52 911.57 29.06 o 7 1 5 66.41 56.50 13.85 o -8 2 5 738.81 703.51 30.37 o -7 2 5 2442.87 2524.05 44.48 o -6 2 5 1425.12 1420.15 29.22 o -5 2 5 1995.67 1981.49 30.21 o -4 2 5 6133.00 6032.25 63.54 o -3 2 5 5135.51 5145.17 47.47 o -2 2 5 1875.95 1887.30 23.46 o -1 2 5 7002.60 6944.43 58.99 o 0 2 5 4908.13 4831.94 48.19 o 1 2 5 1966.20 1904.55 27.48 o 2 2 5 12267.13 11936.17 129.51 o 3 2 5 6451.54 6302.76 81.94 o 4 2 5 1825.18 1777.11 41.08 o 5 2 5 4143.07 3850.85 116.33 o 6 2 5 3152.66 2900.91 65.68 o 7 2 5 617.57 597.96 31.03 o -7 3 5 972.45 940.43 33.41 o -6 3 5 1462.95 1478.21 75.36 o -5 3 5 1567.29 1515.79 36.71 o -4 3 5 3002.41 2889.62 52.39 o -3 3 5 2120.16 2179.80 38.51 o -2 3 5 3313.48 3275.05 44.41 o -1 3 5 6003.78 6049.66 60.35 o 0 3 5 5319.88 5301.21 54.78 o 1 3 5 4277.89 4202.49 52.77 o 2 3 5 3660.60 3640.51 49.31 o 3 3 5 5283.99 5240.50 68.20 o 4 3 5 2741.56 2771.25 49.14 o 5 3 5 1563.55 1595.95 43.38 o 6 3 5 1403.74 1392.17 45.95 o -6 4 5 418.28 372.61 22.38 o -5 4 5 1340.26 1352.82 37.52 o -4 4 5 1176.29 1152.15 32.09 o -3 4 5 2727.69 2619.38 51.02 o -2 4 5 2480.19 2499.13 40.07 o -1 4 5 1986.86 2057.57 53.24 o 0 4 5 3218.85 3195.21 47.00 o 1 4 5 2162.29 2171.57 34.95 o 2 4 5 1028.08 1002.72 23.26 o 3 4 5 727.98 734.69 21.91 o 4 4 5 1714.08 1719.60 35.48 o 5 4 5 681.39 659.75 31.44 o -3 5 5 168.42 197.50 21.69 o -2 5 5 728.65 744.27 26.24 o -1 5 5 179.98 186.88 14.30 o 0 5 5 175.28 211.46 16.38 o 1 5 5 1174.64 1133.02 33.05 o 2 5 5 535.31 538.38 33.91 o 3 5 5 599.85 564.11 38.94 o -8 0 6 2265.94 2242.41 70.55 o -7 0 6 2694.96 2749.98 77.07 o -6 0 6 2208.61 2234.06 42.64 o -5 0 6 4953.06 4835.57 59.63 o -4 0 6 9314.62 9089.03 98.37 o -3 0 6 2530.88 2305.26 41.89 o -2 0 6 6467.68 6806.10 175.51 o -1 0 6 62081.30 56224.54 1004.88 o 0 0 6 7379.15 7293.89 130.91 o 1 0 6 5735.42 6031.72 94.24 o 2 0 6 40134.38 37372.78 693.25 o 3 0 6 13435.06 13724.10 284.20 o 4 0 6 2629.67 3077.15 98.76 o 5 0 6 3992.57 4225.85 128.00 o 6 0 6 4396.84 4605.14 142.70 o 7 0 6 957.48 1039.64 68.72 o -8 1 6 811.58 817.51 29.13 o -7 1 6 2857.41 2849.44 39.71 o -6 1 6 2081.00 2032.95 42.17 o -5 1 6 4912.82 4933.59 54.06 o -4 1 6 10837.27 11025.65 100.63 o -3 1 6 6807.36 6988.49 68.51 o -2 1 6 10936.94 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