#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:52:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181110 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/90/2219027.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_2219027_Fobs loop_ _publ_author_name 'Jiang, Zhengjing' 'Tang, Guodong' 'Lu, Lude' _publ_section_title ; catena-Poly[[diiodidomercury(II)]-\m-nicotine-\k^2^N:N'] ; _journal_coeditor_code HG2420 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1026 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.7171 _cell_length_b 11.1548 _cell_length_c 15.9646 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file hg2420Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 422.08 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 19567.01 19120.68 1391.57 o 4 0 0 6622.14 6809.04 380.35 o 6 0 0 45.58 190.68 113.31 o 8 0 0 6277.87 5790.51 591.20 o 1 1 0 31455.51 31584.80 931.19 o 2 1 0 74188.82 73012.62 2335.42 o 3 1 0 75915.05 76843.28 3712.19 o 4 1 0 15707.69 16309.97 702.14 o 5 1 0 8890.71 8782.91 344.88 o 6 1 0 128.86 215.91 38.02 o 7 1 0 29850.59 29836.89 1584.83 o 8 1 0 241.45 270.78 164.49 o 9 1 0 5333.48 6020.22 654.88 o 0 2 0 75622.84 75625.73 2349.54 o 1 2 0 97756.91 94865.25 2512.02 o 2 2 0 16070.32 16413.03 400.64 o 3 2 0 1546.55 1934.09 110.93 o 4 2 0 3242.31 3306.97 177.87 o 5 2 0 2521.60 2467.57 174.56 o 6 2 0 8289.38 8493.21 718.89 o 7 2 0 852.91 910.43 191.70 o 8 2 0 606.42 543.79 184.52 o 9 2 0 6164.66 6896.07 717.70 o 1 3 0 589.98 702.34 29.39 o 2 3 0 68315.01 68029.12 1720.27 o 3 3 0 132.05 284.76 47.17 o 4 3 0 9450.48 9822.30 443.80 o 5 3 0 347.64 373.53 77.62 o 6 3 0 6997.28 6678.35 594.80 o 7 3 0 20766.20 20483.49 1607.92 o 8 3 0 19943.84 20502.66 1649.35 o 9 3 0 10431.83 10687.03 991.90 o 0 4 0 2759.32 2895.45 119.82 o 1 4 0 54340.23 55542.16 1311.66 o 2 4 0 321.75 393.61 26.48 o 3 4 0 572.43 763.30 44.06 o 4 4 0 10649.18 10370.96 409.76 o 5 4 0 27801.53 28877.60 2164.55 o 6 4 0 1595.90 1608.10 238.78 o 7 4 0 4493.02 4072.87 439.04 o 8 4 0 32.33 43.65 123.92 o 1 5 0 267.86 308.14 25.39 o 2 5 0 14401.66 14930.43 338.42 o 3 5 0 1364.16 1419.08 59.46 o 4 5 0 465.72 667.80 83.94 o 5 5 0 3264.15 3258.30 346.10 o 6 5 0 18458.09 19158.16 1504.88 o 7 5 0 1976.30 1950.94 296.12 o 8 5 0 41988.20 40217.79 3063.85 o 0 6 0 629.98 786.86 86.25 o 1 6 0 54849.29 55975.68 1272.07 o 2 6 0 741.91 739.35 46.61 o 3 6 0 3510.28 3609.48 131.04 o 4 6 0 1114.73 1198.15 79.03 o 5 6 0 2484.85 2427.53 203.41 o 6 6 0 13918.79 14913.61 1215.79 o 7 6 0 575.71 817.66 203.00 o 8 6 0 54.69 115.71 148.74 o 1 7 0 6721.04 7073.57 211.75 o 2 7 0 36553.83 37206.18 956.26 o 3 7 0 1669.93 1811.96 103.37 o 4 7 0 22611.01 22139.43 740.15 o 5 7 0 157.99 158.50 118.45 o 6 7 0 7381.35 7913.64 730.70 o 7 7 0 11813.10 11576.58 1015.18 o 0 8 0 82081.95 84471.92 3443.03 o 1 8 0 26945.02 27943.37 838.92 o 2 8 0 12128.93 12130.16 366.73 o 3 8 0 7257.99 7019.44 424.96 o 4 8 0 515.61 604.48 75.46 o 5 8 0 1561.82 1816.06 281.57 o 6 8 0 2040.97 1896.51 308.44 o 7 8 0 3692.70 4375.66 511.10 o 1 9 0 25816.73 26568.14 998.41 o 2 9 0 4.84 60.37 50.85 o 3 9 0 37626.18 37452.96 1957.38 o 4 9 0 4986.78 4886.59 414.39 o 6 9 0 1615.89 1988.94 335.83 o 0 10 0 70533.03 73719.04 3767.27 o 1 10 0 9369.78 9587.00 468.71 o 2 10 0 18969.54 19257.33 866.48 o 3 10 0 3927.29 4038.98 377.08 o 4 10 0 144.09 362.19 101.67 o 1 11 0 2667.64 2621.55 187.38 o 2 11 0 20012.13 19982.51 1100.81 o 3 11 0 3276.48 3517.78 361.16 o 4 11 0 2489.79 2531.70 277.80 o 0 12 0 301.73 354.48 140.70 o 1 12 0 13661.04 13045.67 762.61 o 2 12 0 5074.02 5080.86 496.21 o 3 12 0 47.80 62.13 93.80 o 4 12 0 5965.56 6401.92 564.67 o 1 13 0 615.74 652.06 132.08 o 2 13 0 1931.64 2072.81 293.21 o 1 0 1 128867.30 118778.05 4878.87 o 2 0 1 15204.15 15249.84 642.36 o 3 0 1 3992.05 4202.65 169.84 o 4 0 1 48709.23 50103.03 1806.28 o 5 0 1 2036.52 2108.53 129.56 o 6 0 1 4536.49 4866.70 331.93 o 7 0 1 67.10 166.30 95.42 o 8 0 1 5496.39 5792.16 415.27 o 9 0 1 13486.17 13888.67 1139.10 o -9 1 1 871.35 1089.47 292.86 o -8 1 1 20177.00 20872.89 1675.19 o -7 1 1 7784.94 7952.84 795.06 o -5 1 1 3454.00 3371.44 385.63 o -3 1 1 28396.31 28283.48 2018.72 o -2 1 1 138606.95 124798.58 6061.62 o -1 1 1 9408.50 9551.95 303.58 o 0 1 1 6969.00 7082.41 174.76 o 1 1 1 8766.47 9000.29 253.72 o 2 1 1 142747.48 127756.23 6400.49 o 3 1 1 27590.51 27487.23 1071.55 o 4 1 1 10746.55 10586.54 332.61 o 5 1 1 4520.13 4419.76 186.64 o 6 1 1 22266.46 21123.66 1235.73 o 7 1 1 9584.33 9654.14 555.48 o 8 1 1 20229.37 20482.94 1126.31 o 9 1 1 472.03 655.90 226.96 o -9 2 1 11784.97 12404.50 1076.11 o -8 2 1 1926.17 1873.57 324.02 o -7 2 1 1619.64 1633.60 264.96 o -6 2 1 5112.93 5169.01 462.83 o -5 2 1 18831.40 18497.43 966.07 o -3 2 1 28313.67 27734.61 831.43 o -2 2 1 32663.53 32761.55 791.60 o -1 2 1 51084.95 51670.65 1399.28 o 0 2 1 103602.03 97636.41 2419.21 o 1 2 1 52167.93 52233.78 1159.03 o 2 2 1 28407.08 28648.82 920.24 o 3 2 1 22046.61 22114.03 1086.74 o 4 2 1 4403.20 4757.26 201.06 o 5 2 1 17658.53 17719.16 771.94 o 6 2 1 4507.34 4392.59 282.01 o 7 2 1 1428.32 1438.47 231.42 o 8 2 1 1926.76 2076.23 312.03 o 9 2 1 9809.44 10628.67 1017.41 o -9 3 1 6302.73 6614.50 704.69 o -8 3 1 9320.31 9818.20 889.20 o -7 3 1 22574.85 21914.95 1661.67 o -6 3 1 12384.02 11984.63 905.29 o -5 3 1 15552.30 15705.93 1071.84 o -4 3 1 9004.83 8965.68 340.30 o -3 3 1 26967.45 26298.16 678.50 o -2 3 1 7250.55 7471.96 274.79 o -1 3 1 54051.17 55346.91 1377.39 o 0 3 1 36.92 103.18 16.14 o 1 3 1 60364.39 61572.25 1253.69 o 2 3 1 9908.37 10028.37 218.65 o 3 3 1 21212.99 21152.79 893.41 o 4 3 1 11261.74 11209.65 449.99 o 5 3 1 10823.27 11316.41 1032.30 o 6 3 1 9454.31 9647.55 867.98 o 7 3 1 20598.76 20063.28 1624.36 o 8 3 1 9647.61 9418.36 853.60 o 9 3 1 6114.37 6358.78 677.30 o -8 4 1 4801.58 4704.13 492.78 o -7 4 1 2868.98 2884.47 368.18 o -6 4 1 7494.99 7439.18 660.35 o -5 4 1 9429.28 9851.92 796.77 o -3 4 1 7713.33 7882.43 299.12 o -2 4 1 27587.64 27848.07 727.84 o -1 4 1 16350.45 17434.73 432.60 o 0 4 1 93866.50 96444.33 2139.44 o 1 4 1 19672.75 20214.78 436.01 o 2 4 1 21834.42 22276.18 529.41 o 3 4 1 10368.53 10345.22 234.81 o 4 4 1 1415.32 1541.02 74.83 o 5 4 1 9052.66 9305.39 781.71 o 6 4 1 6695.90 7373.11 651.80 o 7 4 1 3047.55 3166.38 360.47 o 8 4 1 3563.51 3287.40 429.11 o -8 5 1 1215.44 1473.90 284.48 o -7 5 1 28391.92 26902.35 2127.92 o -6 5 1 1208.16 1544.08 239.29 o -5 5 1 4250.40 4647.47 496.72 o -4 5 1 15685.93 15840.45 599.45 o -3 5 1 16156.47 16340.12 469.40 o -2 5 1 1867.81 1989.17 88.71 o -1 5 1 27005.08 27955.34 626.00 o 0 5 1 14011.00 14591.54 363.99 o 1 5 1 25621.43 26635.39 626.59 o 2 5 1 2727.11 2808.72 76.31 o 3 5 1 19263.74 19103.17 475.90 o 4 5 1 15360.28 15401.95 525.69 o 5 5 1 5849.10 5886.85 343.63 o 6 5 1 1100.93 1346.73 227.48 o 7 5 1 28985.08 28081.85 2122.96 o 8 5 1 827.44 852.40 228.51 o -8 6 1 3441.34 3360.83 451.53 o -7 6 1 2548.04 2574.15 332.74 o -6 6 1 3239.63 3186.92 394.71 o -5 6 1 8456.20 8734.10 518.31 o -3 6 1 239.08 308.75 34.43 o -2 6 1 36602.70 37284.59 1075.62 o -1 6 1 6253.45 6359.51 160.45 o 0 6 1 66588.60 67770.20 1707.10 o 1 6 1 5058.30 5321.56 155.86 o 2 6 1 47912.04 47724.07 1159.49 o 3 6 1 817.15 711.88 139.84 o 4 6 1 2856.45 2880.91 155.79 o 5 6 1 7721.75 7654.47 476.81 o 6 6 1 3785.20 4019.64 412.51 o 7 6 1 1649.81 1719.01 297.48 o 8 6 1 4220.35 3887.84 455.30 o -7 7 1 7223.47 6677.83 662.58 o -6 7 1 6906.99 6924.48 714.79 o -5 7 1 10851.32 10806.52 672.66 o -3 7 1 24742.86 25344.06 882.71 o -2 7 1 20657.44 21623.97 564.01 o -1 7 1 9577.89 9891.83 255.49 o 0 7 1 14134.80 14313.53 390.79 o 1 7 1 7272.08 7490.89 246.06 o 2 7 1 20089.53 20816.76 600.91 o 3 7 1 27871.13 27674.69 889.37 o 4 7 1 880.49 1016.93 82.70 o 5 7 1 12417.35 12005.52 948.77 o 6 7 1 9519.52 9008.76 743.54 o 7 7 1 6419.52 6611.08 660.35 o -7 8 1 85.67 320.93 175.10 o -6 8 1 3558.27 3728.15 430.31 o -5 8 1 2489.24 2762.26 358.42 o -4 8 1 9371.67 9127.68 505.64 o -2 8 1 8506.72 8802.62 315.88 o -1 8 1 38307.23 39668.82 1188.40 o 0 8 1 17044.30 17822.94 551.83 o 1 8 1 40403.36 41047.41 1190.47 o 2 8 1 9689.69 9939.77 297.60 o 3 8 1 13024.64 13145.09 596.73 o 4 8 1 8192.23 8258.74 418.87 o 5 8 1 2996.14 2959.27 362.53 o 6 8 1 2994.27 3046.05 399.16 o 7 8 1 244.93 467.62 189.82 o -4 9 1 8438.53 8460.86 713.42 o -3 9 1 4760.78 5072.43 346.66 o -2 9 1 26277.15 27202.74 1183.89 o -1 9 1 9421.36 9603.69 418.63 o 0 9 1 3381.51 3596.05 187.23 o 1 9 1 10636.67 10852.66 425.85 o 2 9 1 26439.41 27120.11 1022.55 o 3 9 1 5368.42 5540.15 349.49 o 4 9 1 10216.97 9992.44 730.36 o 5 9 1 6192.90 6314.96 498.60 o 6 9 1 7070.00 7141.18 707.77 o -4 10 1 8806.23 9163.49 725.40 o -2 10 1 1950.27 2077.61 165.04 o -1 10 1 30901.70 31819.92 1367.30 o 0 10 1 7591.56 7747.29 341.17 o 1 10 1 30768.89 31296.22 1178.89 o 2 10 1 2292.67 2320.45 165.83 o 3 10 1 4525.82 4803.75 435.62 o 4 10 1 9327.79 9020.91 728.48 o 5 10 1 2049.48 2159.93 221.32 o -4 11 1 6299.82 6783.96 566.39 o -3 11 1 5757.86 6007.38 536.26 o -2 11 1 7182.25 7086.18 490.74 o -1 11 1 2912.24 3121.24 227.51 o 0 11 1 615.95 679.42 99.76 o 1 11 1 3973.83 4332.00 242.75 o 2 11 1 8823.57 9078.98 511.82 o 3 11 1 6218.65 6084.75 537.63 o 4 11 1 6439.11 6440.94 569.29 o 5 11 1 436.69 474.98 115.71 o -4 12 1 473.80 534.72 145.32 o -3 12 1 4273.46 4202.27 410.28 o -1 12 1 4942.10 4904.05 365.79 o 0 12 1 14687.90 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12710.26 502.18 o 5 1 2 9131.26 9089.70 445.89 o 6 1 2 15933.08 15667.50 844.49 o 7 1 2 24258.50 23671.55 1357.67 o 8 1 2 7403.13 7727.69 497.66 o 9 1 2 6743.12 7158.47 671.48 o -9 2 2 3298.72 3429.81 504.08 o -8 2 2 6376.16 6018.50 589.32 o -6 2 2 6270.15 6324.38 555.09 o -5 2 2 37606.96 37382.45 2698.59 o -4 2 2 54129.20 53553.36 1511.29 o -3 2 2 7165.74 7324.33 212.61 o -2 2 2 20596.89 20696.89 676.86 o 0 2 2 87309.13 84039.30 2256.14 o 1 2 2 21295.34 22197.02 565.36 o 2 2 2 24645.45 24496.18 621.99 o 3 2 2 5645.94 5599.49 229.97 o 4 2 2 48938.43 49334.10 1890.31 o 5 2 2 35263.46 35900.28 1531.64 o 6 2 2 5366.19 5391.63 387.52 o 7 2 2 2472.46 2416.95 191.42 o 8 2 2 3939.89 4284.95 493.13 o 9 2 2 3803.64 4040.01 471.22 o -9 3 2 112.38 175.27 184.69 o -8 3 2 7151.00 7194.24 698.70 o -7 3 2 9948.35 9718.92 802.59 o -6 3 2 11591.24 11850.95 898.96 o -5 3 2 9945.29 9726.80 791.30 o -4 3 2 22362.49 21683.64 653.72 o -3 3 2 86493.81 83626.49 2290.60 o -2 3 2 16637.53 17231.02 552.06 o 0 3 2 5329.97 5632.22 146.59 o 1 3 2 10921.29 11292.40 253.85 o 2 3 2 18805.05 19086.93 475.54 o 3 3 2 86112.60 86147.37 2695.81 o 4 3 2 17961.10 17597.93 646.47 o 5 3 2 9356.01 9425.98 423.78 o 6 3 2 10241.85 9920.31 575.84 o 7 3 2 7466.79 7649.02 725.91 o 8 3 2 6192.24 6262.07 623.38 o 9 3 2 65.47 148.06 167.40 o -8 4 2 1165.22 1010.90 247.16 o -7 4 2 4371.03 4270.23 484.23 o -6 4 2 21683.26 21558.24 1626.41 o -4 4 2 15446.71 14853.17 511.68 o -3 4 2 5838.15 5869.14 184.45 o -2 4 2 15157.04 15270.98 452.52 o -1 4 2 90083.41 89959.77 2325.31 o 0 4 2 11921.85 11990.01 270.62 o 1 4 2 85512.76 84141.05 1931.43 o 2 4 2 19159.52 19039.77 406.37 o 3 4 2 4522.66 4576.50 143.45 o 4 4 2 15250.28 15187.90 508.50 o 5 4 2 823.16 971.05 73.53 o 6 4 2 19229.79 19960.07 1593.55 o 7 4 2 4457.29 4633.95 462.32 o 8 4 2 616.93 620.82 188.45 o -8 5 2 4085.93 3867.47 477.04 o -7 5 2 3347.34 3402.76 411.48 o -6 5 2 9111.33 8927.80 799.00 o -5 5 2 5344.40 5078.98 355.62 o -4 5 2 37667.83 38263.53 1400.19 o -3 5 2 36080.53 36823.53 1105.58 o -2 5 2 34828.77 35943.00 864.18 o -1 5 2 210.57 351.48 29.67 o 0 5 2 9711.80 10119.60 260.35 o 2 5 2 35318.77 35458.95 814.50 o 3 5 2 36861.40 37188.57 952.78 o 4 5 2 39296.36 38843.07 1389.18 o 5 5 2 5343.60 5357.36 251.89 o 6 5 2 9130.93 9414.93 787.70 o 7 5 2 3294.99 3282.26 389.23 o 8 5 2 3796.46 3671.83 438.87 o -8 6 2 1124.84 1067.04 269.07 o -7 6 2 440.99 383.92 170.31 o -6 6 2 11264.30 10844.68 1020.14 o -5 6 2 10328.45 10072.46 583.21 o -4 6 2 16689.57 17332.28 1021.27 o -3 6 2 8562.16 8757.04 626.31 o -2 6 2 9603.08 10225.41 278.16 o -1 6 2 43584.10 45079.09 1266.02 o 0 6 2 34142.60 34484.98 885.17 o 1 6 2 52846.32 54314.53 1147.10 o 2 6 2 7014.54 7562.02 321.60 o 3 6 2 12559.49 12347.79 342.20 o 4 6 2 19777.52 19458.61 801.29 o 5 6 2 8884.98 8925.06 525.58 o 6 6 2 13619.35 13915.89 1041.71 o 7 6 2 304.11 349.01 162.95 o 8 6 2 1478.70 1558.29 281.91 o -7 7 2 3737.50 3622.02 482.17 o -6 7 2 12794.21 12044.71 1017.41 o -5 7 2 6274.37 5986.79 415.75 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