#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/79/2217900.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_2217900_Fobs loop_ _publ_author_name 'Lee, Sun Hwa' 'Kim, Sea-Hyun' 'Kim, Pan-Gi' 'Kim, Cheal' 'Kim, Youngmee' _publ_section_title ; Bis(2,6-dimethylpyrazine-\kN^4^)diiodidozinc(II) ; _journal_coeditor_code DN2320 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m511 _journal_volume 64 _journal_year 2008 _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 98.381 _cell_angle_gamma 90.000 _cell_length_a 9.1825 _cell_length_b 13.8144 _cell_length_c 13.6242 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file dn2320Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yk546P21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 361.16 _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+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 1 0 0 78607.48 63292.04 501.73 o 2 0 0 3515.90 3277.34 143.72 o 3 0 0 25899.69 25436.93 465.14 o 4 0 0 8110.34 8075.97 313.14 o 5 0 0 1512.20 1466.42 177.26 o 6 0 0 6694.13 6508.95 371.50 o 7 0 0 33544.07 31011.08 2879.27 o 8 0 0 18410.78 19039.05 716.88 o 9 0 0 395.73 447.29 234.75 o 10 0 0 3633.28 3781.24 441.62 o 11 0 0 2389.18 3449.37 476.90 o 1 1 0 27002.39 24677.99 2177.07 o 2 1 0 74136.36 67027.33 4564.08 o 3 1 0 22029.86 20740.90 949.67 o 4 1 0 17344.71 15951.99 561.61 o 5 1 0 13785.78 13511.04 323.95 o 6 1 0 4126.14 3832.08 187.78 o 7 1 0 20.51 26.52 75.78 o 8 1 0 8559.20 9304.41 371.33 o 9 1 0 12138.60 12881.30 465.42 o 10 1 0 5030.72 5519.15 364.04 o 11 1 0 401.27 434.47 218.73 o 0 2 0 20861.77 20848.15 2429.71 o 1 2 0 10009.97 10171.33 656.58 o 2 2 0 21396.47 20001.51 1150.01 o 3 2 0 3584.58 3158.12 196.07 o 4 2 0 6177.50 5508.32 443.52 o 5 2 0 14927.38 13671.34 836.70 o 6 2 0 14951.29 13862.18 940.98 o 7 2 0 1308.26 1271.98 126.98 o 8 2 0 69.91 62.32 91.47 o 9 2 0 576.85 616.78 174.32 o 10 2 0 176.05 222.20 183.07 o 11 2 0 168.78 141.55 300.51 o 1 3 0 33866.61 32981.47 2376.85 o 2 3 0 4358.86 4286.86 237.85 o 3 3 0 12008.71 10952.36 569.13 o 4 3 0 30219.21 27332.93 1662.72 o 5 3 0 1785.70 1656.42 117.36 o 6 3 0 6731.96 6756.93 479.54 o 7 3 0 2924.35 2729.16 168.89 o 8 3 0 53.24 75.31 99.55 o 9 3 0 1284.80 1299.96 207.95 o 10 3 0 487.85 626.29 283.96 o 11 3 0 1667.76 1825.42 222.70 o 0 4 0 34367.27 34922.56 4232.00 o 1 4 0 1818.18 1828.40 115.96 o 2 4 0 2043.40 2085.28 119.85 o 3 4 0 7237.19 7179.30 406.42 o 4 4 0 369.39 387.68 44.49 o 5 4 0 2102.66 1926.13 112.75 o 6 4 0 1122.32 1087.55 100.67 o 7 4 0 4099.27 3803.37 396.33 o 8 4 0 1304.81 1301.19 126.83 o 9 4 0 18.43 64.49 119.24 o 10 4 0 282.87 357.98 157.12 o 1 5 0 463.68 468.26 35.53 o 2 5 0 20.78 22.20 25.30 o 3 5 0 10380.71 10669.04 627.89 o 4 5 0 2616.24 2459.38 95.74 o 5 5 0 893.71 881.34 66.20 o 6 5 0 496.88 496.25 84.71 o 7 5 0 771.55 740.50 104.55 o 8 5 0 0.39 6.87 84.99 o 9 5 0 95.08 100.48 105.69 o 10 5 0 58.52 60.81 172.59 o 0 6 0 8178.62 7494.10 1033.83 o 1 6 0 375.01 358.30 37.40 o 2 6 0 5499.11 4890.14 308.36 o 3 6 0 10872.18 11084.77 837.53 o 4 6 0 21.66 25.29 40.68 o 5 6 0 10641.64 10161.82 690.04 o 6 6 0 1361.48 1512.47 120.07 o 7 6 0 1619.21 1685.01 134.18 o 8 6 0 766.54 799.09 120.93 o 9 6 0 322.31 357.28 136.93 o 10 6 0 894.99 1025.86 221.48 o 1 7 0 7219.10 6753.80 477.69 o 2 7 0 4926.81 4085.89 328.06 o 3 7 0 1357.11 1413.64 123.42 o 4 7 0 1118.83 1144.07 94.42 o 5 7 0 292.06 270.06 69.54 o 6 7 0 7502.76 7479.08 348.75 o 7 7 0 528.69 572.30 105.46 o 8 7 0 2288.26 2342.04 196.05 o 9 7 0 2611.48 2373.33 238.33 o 10 7 0 218.66 194.33 182.09 o 0 8 0 7162.15 7217.06 852.84 o 1 8 0 6196.66 5542.53 435.65 o 2 8 0 8594.17 8466.78 690.40 o 3 8 0 295.00 319.91 57.12 o 4 8 0 1972.84 2158.98 191.29 o 5 8 0 5532.82 5583.18 439.16 o 6 8 0 4005.84 3942.89 367.93 o 7 8 0 2132.84 2214.97 260.36 o 8 8 0 611.19 683.50 152.66 o 9 8 0 69.64 46.04 141.69 o 1 9 0 151.43 153.16 47.84 o 2 9 0 1325.85 1309.95 75.13 o 3 9 0 30053.39 29479.23 3532.96 o 4 9 0 38646.41 38798.74 3962.43 o 5 9 0 4151.96 3778.80 541.13 o 6 9 0 1193.59 1153.88 149.03 o 7 9 0 2476.95 2431.62 245.30 o 8 9 0 1121.32 1143.85 215.68 o 9 9 0 82.92 -11.88 176.73 o 0 10 0 4835.47 4894.42 561.62 o 1 10 0 12433.39 12132.07 1091.00 o 2 10 0 21257.95 20074.83 1857.41 o 3 10 0 2968.92 3128.90 320.03 o 4 10 0 5515.20 5144.88 656.27 o 5 10 0 20365.42 18817.91 2189.24 o 6 10 0 11221.34 10890.77 1061.86 o 7 10 0 535.58 550.57 180.39 o 8 10 0 444.58 457.00 196.53 o 9 10 0 517.29 478.22 207.04 o 1 11 0 3981.23 4006.58 356.62 o 2 11 0 13207.51 12430.50 1387.92 o 3 11 0 10450.32 10518.25 1316.41 o 4 11 0 3548.77 3730.05 594.52 o 5 11 0 2464.00 2380.47 322.00 o 6 11 0 373.85 330.06 129.44 o 7 11 0 193.22 94.83 157.26 o 8 11 0 1940.15 2327.42 356.48 o 0 12 0 25608.69 25433.42 3297.57 o 1 12 0 7271.58 7228.56 888.98 o 2 12 0 887.35 1024.23 134.11 o 3 12 0 4170.64 4087.19 618.54 o 4 12 0 208.11 223.76 116.72 o 5 12 0 541.85 638.18 142.32 o 6 12 0 379.39 307.92 143.10 o 7 12 0 3216.00 3219.46 617.14 o 1 13 0 2563.34 2627.18 196.47 o 2 13 0 1837.98 2059.10 401.05 o 3 13 0 590.42 674.33 141.30 o 4 13 0 623.33 735.27 145.38 o 5 13 0 430.21 427.85 145.95 o 6 13 0 1563.36 1572.13 198.06 o 7 13 0 196.86 331.09 202.03 o 0 14 0 98.01 180.31 204.26 o 1 14 0 275.69 287.40 121.63 o 2 14 0 149.97 112.63 121.54 o 3 14 0 71.26 20.92 126.07 o 4 14 0 1.93 -11.29 134.21 o 5 14 0 16.49 -20.21 141.22 o 6 14 0 8.96 29.01 152.46 o 1 15 0 3968.37 3367.49 421.15 o 2 15 0 2230.24 1665.24 238.21 o 3 15 0 31.04 42.62 164.98 o 4 15 0 1477.72 1728.21 311.67 o 5 15 0 6.48 -26.56 149.80 o 0 16 0 1746.02 1594.03 351.03 o 1 16 0 382.70 471.24 264.36 o 2 16 0 702.52 927.67 323.60 o 3 16 0 1010.96 977.52 237.75 o -11 1 1 598.00 587.35 177.66 o -10 1 1 13.95 39.91 167.84 o -9 1 1 406.75 451.88 163.02 o -8 1 1 115.51 117.24 91.46 o -7 1 1 12638.94 12933.69 648.94 o -6 1 1 14827.53 14790.70 483.22 o -5 1 1 88.10 52.27 67.29 o -4 1 1 20143.15 20548.82 777.85 o -3 1 1 20689.38 21500.21 1030.67 o -2 1 1 2255.89 2482.62 85.07 o -1 1 1 66.57 56.38 19.88 o 0 1 1 1715.43 1902.60 87.54 o 1 1 1 27107.77 25668.13 913.77 o 2 1 1 945.77 864.26 48.03 o 3 1 1 17261.56 14684.10 778.72 o 4 1 1 29052.61 23531.12 1303.22 o 5 1 1 405.40 340.48 52.92 o 6 1 1 586.35 493.86 68.08 o 7 1 1 39.48 25.73 77.17 o 8 1 1 2455.53 2571.22 255.44 o 9 1 1 517.48 613.98 175.78 o 10 1 1 381.61 539.16 204.83 o 11 1 1 2552.70 3125.96 332.31 o -11 2 1 32.66 31.63 152.19 o -10 2 1 44.95 19.98 129.55 o -9 2 1 702.85 885.86 254.78 o -8 2 1 5933.78 6022.41 443.28 o -7 2 1 443.36 506.75 97.17 o -6 2 1 20232.40 20149.15 521.11 o -5 2 1 50507.77 49341.57 2538.90 o -4 2 1 9318.09 9374.25 947.92 o -3 2 1 79.13 65.76 34.51 o -2 2 1 13.05 27.66 22.78 o -1 2 1 212.27 284.18 29.84 o 0 2 1 458.92 504.23 21.73 o 1 2 1 5843.75 6121.17 435.33 o 2 2 1 126105.88 106637.85 6330.16 o 3 2 1 37686.80 33109.42 2161.10 o 4 2 1 145.76 119.24 43.20 o 5 2 1 7621.22 6698.67 428.72 o 6 2 1 2527.22 2497.16 148.90 o 7 2 1 340.10 476.92 100.49 o 8 2 1 7.93 16.81 120.13 o 9 2 1 5032.98 5298.00 328.96 o 10 2 1 3259.22 3551.81 315.02 o 11 2 1 75.87 163.05 204.50 o -11 3 1 200.60 288.50 203.41 o -10 3 1 84.63 92.20 128.51 o -9 3 1 1867.87 1838.36 180.10 o -8 3 1 3000.66 2915.56 161.59 o -7 3 1 4000.45 3756.68 182.69 o -6 3 1 5385.63 4653.01 429.21 o -5 3 1 1374.60 1301.10 102.68 o -4 3 1 2580.66 2736.47 158.67 o -3 3 1 14326.19 14391.69 511.77 o -2 3 1 20524.94 20453.07 1307.67 o -1 3 1 33426.88 33443.03 2140.82 o 0 3 1 18207.92 18067.91 1151.08 o 1 3 1 7994.58 8171.45 474.44 o 2 3 1 3540.57 3421.86 296.34 o 3 3 1 5999.35 5590.39 370.16 o 4 3 1 17821.98 15445.82 896.34 o 5 3 1 7310.52 6875.96 390.10 o 6 3 1 2791.78 2599.00 235.23 o 7 3 1 2234.77 2063.77 171.99 o 8 3 1 1143.62 1015.51 133.89 o 9 3 1 1136.35 1168.31 204.80 o 10 3 1 1825.63 2026.45 271.13 o -10 4 1 1698.93 1619.37 247.15 o -9 4 1 15.50 68.11 98.40 o -8 4 1 1016.29 1088.07 118.64 o -7 4 1 2911.85 3056.63 156.42 o -6 4 1 246.57 194.54 58.24 o -5 4 1 1491.19 1488.20 83.60 o -4 4 1 7863.21 7861.52 355.23 o -3 4 1 24981.48 23729.51 1317.16 o -2 4 1 11510.78 11287.40 803.17 o -1 4 1 13382.80 12730.29 1008.44 o 0 4 1 40556.18 39182.26 3054.32 o 1 4 1 7968.36 7986.59 519.76 o 2 4 1 3895.62 4094.01 191.08 o 3 4 1 643.98 682.82 48.28 o 4 4 1 9968.33 9458.47 546.40 o 5 4 1 7119.06 6917.63 354.23 o 6 4 1 626.53 667.60 115.50 o 7 4 1 13302.52 12409.10 1157.21 o 8 4 1 5557.42 5445.95 321.48 o 9 4 1 12.70 3.53 143.87 o 10 4 1 615.09 689.44 300.95 o -10 5 1 681.45 794.33 216.29 o -9 5 1 3181.40 3346.77 235.16 o -8 5 1 153.18 188.92 92.28 o -7 5 1 6052.38 6013.71 227.82 o -6 5 1 4165.38 4202.67 193.78 o -5 5 1 874.05 891.89 72.73 o -4 5 1 15860.85 16092.26 789.87 o -3 5 1 2117.65 2089.48 135.29 o -2 5 1 21879.90 22752.41 1826.72 o -1 5 1 19297.76 18760.56 1652.17 o 0 5 1 2911.25 3074.93 225.86 o 1 5 1 17906.83 16838.16 1115.83 o 2 5 1 2640.65 2425.10 171.13 o 3 5 1 5007.61 4942.08 360.43 o 4 5 1 5536.96 5271.84 243.01 o 5 5 1 809.12 697.93 93.73 o 6 5 1 4648.52 4287.79 193.60 o 7 5 1 1218.97 1198.47 357.57 o 8 5 1 2226.79 2254.97 157.79 o 9 5 1 3240.56 3479.11 242.06 o 10 5 1 12.44 59.26 147.01 o -10 6 1 133.58 157.18 188.09 o -9 6 1 231.42 208.51 127.63 o -8 6 1 2.19 12.60 105.15 o -7 6 1 71.31 93.71 81.69 o -6 6 1 106.65 127.14 75.18 o -5 6 1 5789.60 5917.67 284.73 o -4 6 1 3600.95 3716.79 227.17 o -3 6 1 1169.11 1191.85 77.50 o -2 6 1 278.06 351.58 40.58 o -1 6 1 1477.11 1529.90 160.19 o 0 6 1 6.17 14.56 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187.93 o -7 8 1 681.20 851.71 212.54 o -6 8 1 147.36 207.28 121.47 o -5 8 1 493.50 397.66 97.94 o -4 8 1 9272.84 9217.92 769.88 o -3 8 1 33272.88 32683.12 2813.06 o -2 8 1 10392.33 10165.27 709.12 o -1 8 1 11168.47 11351.99 1011.13 o 0 8 1 28403.45 27693.64 2398.22 o 1 8 1 6706.06 6370.70 436.85 o 2 8 1 638.88 732.83 77.92 o 3 8 1 300.23 299.02 58.05 o 4 8 1 6984.49 6871.99 773.15 o 5 8 1 9584.62 10009.22 509.75 o 6 8 1 1.95 22.83 70.80 o 7 8 1 10159.46 10235.92 704.69 o 8 8 1 5934.01 6196.77 414.50 o 9 8 1 45.10 85.49 144.47 o -9 9 1 477.19 429.67 190.32 o -8 9 1 1147.67 1335.62 229.09 o -7 9 1 92.18 84.43 137.20 o -6 9 1 14.09 10.78 114.21 o -5 9 1 811.60 723.25 122.54 o -4 9 1 749.46 739.56 114.71 o -3 9 1 19.58 31.84 53.70 o -2 9 1 4286.67 4244.97 308.12 o -1 9 1 8576.62 8460.25 760.74 o 0 9 1 2002.06 1962.76 156.66 o 1 9 1 20.78 13.23 43.98 o 2 9 1 418.88 395.33 55.58 o 3 9 1 250.17 260.98 71.61 o 4 9 1 91.73 57.47 71.67 o 5 9 1 1195.11 1350.45 176.64 o 6 9 1 1302.05 1411.55 160.28 o 7 9 1 1513.76 1497.65 153.33 o 8 9 1 1.63 47.93 135.15 o 9 9 1 251.86 311.22 159.81 o -9 10 1 129.00 127.76 187.12 o -8 10 1 2439.74 2537.92 278.60 o -7 10 1 1176.71 1089.44 209.30 o -6 10 1 942.95 987.21 232.79 o -5 10 1 961.98 882.76 153.15 o -4 10 1 82.06 57.12 87.76 o -3 10 1 2497.24 2390.78 312.32 o -2 10 1 1042.59 1037.82 86.53 o -1 10 1 1989.66 1915.23 185.59 o 0 10 1 4780.59 4577.92 437.31 o 1 10 1 287.39 292.36 58.21 o 2 10 1 991.51 1061.12 120.79 o 3 10 1 1773.82 2136.76 296.65 o 4 10 1 440.03 466.56 99.39 o 5 10 1 1138.38 1076.66 229.96 o 6 10 1 9.21 14.14 106.91 o 7 10 1 1452.91 1476.30 184.80 o 8 10 1 933.03 969.17 223.64 o -8 11 1 1081.57 1026.89 270.24 o -7 11 1 127.97 238.62 171.89 o -6 11 1 575.06 521.86 171.97 o -5 11 1 174.49 250.43 119.23 o -4 11 1 2533.18 2202.66 381.51 o -3 11 1 388.85 383.46 110.11 o -2 11 1 14725.02 13657.77 912.31 o -1 11 1 17462.94 15473.77 1133.75 o 0 11 1 104.91 81.10 59.23 o 1 11 1 6420.17 6690.46 759.46 o 2 11 1 2292.54 2519.40 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11.34 100.95 o 3 13 1 3136.11 3034.75 499.93 o 4 13 1 6209.73 6402.84 1049.07 o 5 13 1 2041.19 2446.46 377.79 o 6 13 1 152.38 220.87 151.81 o 7 13 1 23.80 68.75 157.02 o -6 14 1 2368.59 2990.51 443.37 o -5 14 1 5688.45 5844.23 632.64 o -4 14 1 765.15 684.16 160.69 o -3 14 1 1626.58 1600.60 187.46 o -2 14 1 1036.50 1174.65 210.55 o -1 14 1 81.51 100.02 114.48 o 0 14 1 2203.55 1946.77 220.81 o 1 14 1 1287.57 1199.07 197.50 o 2 14 1 9646.07 8500.03 398.59 o 3 14 1 3600.48 3143.89 282.98 o 4 14 1 261.32 384.30 147.92 o 5 14 1 3040.17 2838.18 337.19 o 6 14 1 516.31 589.93 178.23 o -5 15 1 101.75 111.30 182.39 o -4 15 1 754.06 808.58 178.29 o -3 15 1 452.56 461.56 156.00 o -2 15 1 245.86 178.57 244.33 o -1 15 1 118.55 133.88 158.14 o 0 15 1 202.56 129.21 156.40 o 1 15 1 165.88 172.10 162.63 o 2 15 1 17.14 45.03 161.83 o 3 15 1 1171.82 948.96 221.26 o 4 15 1 991.87 993.93 219.81 o 5 15 1 93.76 121.16 153.50 o -3 16 1 14.38 72.30 263.49 o -2 16 1 5.90 78.39 239.10 o -1 16 1 498.30 453.82 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