#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205769.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_2205769_Fobs loop_ _publ_author_name 'Shi, Jing-Min' 'Liu, Zhe' 'Lu, Jian-Jun' 'Liu, Lian-Dong' _publ_section_title ; Diiodidobis(4-methylpyridine N-oxide-\kO)zinc(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m856 _journal_page_last m857 _journal_volume 61 _journal_year 2005 _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 126.487 _cell_angle_gamma 90.000 _cell_length_a 19.3852 _cell_length_b 7.5134 _cell_length_c 14.8585 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file ng6123Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50120a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 386.41 _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 38950.56 37179.06 734.48 o 4 0 0 43799.79 44040.17 1081.32 o 6 0 0 35496.97 36665.05 769.78 o 8 0 0 90766.72 88554.64 1762.54 o 10 0 0 967.40 1057.37 92.91 o 12 0 0 9314.38 8958.34 270.35 o 14 0 0 9087.22 9393.82 299.18 o 16 0 0 5182.11 5429.68 299.57 o 18 0 0 1154.60 1105.98 150.44 o 1 1 0 42378.71 43599.87 603.22 o 3 1 0 2191.93 2507.66 54.80 o 5 1 0 3906.87 4051.35 116.58 o 7 1 0 65077.84 63596.64 1607.45 o 9 1 0 15035.69 15349.23 265.68 o 11 1 0 7017.72 7318.81 162.05 o 13 1 0 62.92 65.02 26.53 o 15 1 0 10268.02 10231.74 260.98 o 17 1 0 894.14 874.13 136.50 o 0 2 0 11064.40 11832.38 208.02 o 2 2 0 13577.27 14728.98 227.33 o 4 2 0 12249.46 13046.99 211.86 o 6 2 0 4280.75 4508.29 115.34 o 8 2 0 10043.01 10047.08 184.73 o 10 2 0 9.87 34.43 16.63 o 12 2 0 44.86 46.09 24.27 o 14 2 0 3101.36 3151.56 125.19 o 16 2 0 955.67 1159.15 117.30 o 18 2 0 3.48 0.00 50.63 o 1 3 0 37.32 87.85 14.98 o 3 3 0 8795.63 8521.42 134.92 o 5 3 0 1217.23 1123.76 50.62 o 7 3 0 762.84 703.42 41.05 o 9 3 0 277.17 295.41 36.52 o 11 3 0 2423.31 2406.06 99.94 o 13 3 0 839.61 901.88 105.82 o 15 3 0 231.92 135.08 51.83 o 17 3 0 48.52 27.00 56.02 o 0 4 0 16967.99 16446.37 304.06 o 2 4 0 854.99 832.01 30.45 o 4 4 0 30430.34 30677.28 416.25 o 6 4 0 168.24 139.54 32.00 o 8 4 0 11411.84 11241.23 274.98 o 10 4 0 416.17 468.68 80.41 o 12 4 0 2307.34 2298.42 149.50 o 14 4 0 888.85 884.54 114.85 o 16 4 0 1539.33 1619.06 154.25 o 1 5 0 14452.20 14578.56 203.73 o 3 5 0 2906.38 2615.41 70.90 o 5 5 0 924.42 934.86 51.98 o 7 5 0 10316.73 10521.46 267.21 o 9 5 0 3602.82 3960.42 193.64 o 11 5 0 2450.86 2573.65 240.40 o 13 5 0 60.90 72.88 63.58 o 15 5 0 2797.45 2948.55 190.96 o 0 6 0 14958.04 14532.56 535.98 o 2 6 0 812.47 874.12 46.82 o 4 6 0 1712.25 1671.23 71.19 o 6 6 0 3054.93 2794.39 123.31 o 8 6 0 5863.54 5905.27 198.07 o 10 6 0 139.07 118.89 50.05 o 12 6 0 286.26 290.48 73.98 o 14 6 0 793.76 965.73 133.05 o 1 7 0 677.78 775.41 56.37 o 3 7 0 4.06 11.15 23.29 o 5 7 0 59.94 73.78 33.23 o 7 7 0 659.33 722.76 80.61 o 9 7 0 205.16 240.55 54.93 o 11 7 0 7.43 0.00 35.44 o 0 8 0 17.21 13.28 35.51 o 2 8 0 70.75 87.65 41.85 o 4 8 0 238.83 292.77 65.91 o 6 8 0 126.78 199.50 51.46 o 8 8 0 0.30 17.19 33.24 o -19 1 1 476.65 665.56 131.77 o -17 1 1 874.02 998.16 97.44 o -15 1 1 5.21 0.00 22.12 o -13 1 1 8462.28 8292.79 214.06 o -11 1 1 1481.58 1550.77 89.44 o -9 1 1 9063.74 8566.32 196.31 o -7 1 1 1826.21 1932.84 56.30 o -5 1 1 75714.91 73776.82 1080.48 o -3 1 1 31772.58 33276.24 467.01 o 1 1 1 6375.84 7137.43 167.09 o 3 1 1 52081.59 50849.27 910.54 o 5 1 1 94.45 76.78 13.04 o 7 1 1 9464.57 9602.78 178.04 o 9 1 1 4827.89 4818.46 117.43 o 11 1 1 6519.33 6141.60 189.42 o 13 1 1 3060.48 3061.24 120.86 o 15 1 1 2563.50 2597.67 115.73 o 17 1 1 584.76 602.30 120.46 o -18 2 1 0.87 44.32 47.74 o -16 2 1 3908.75 3994.02 194.67 o -14 2 1 4313.51 3937.05 140.67 o -12 2 1 22543.61 21850.65 434.75 o -10 2 1 4680.89 4918.87 139.67 o -8 2 1 16144.40 16987.40 248.87 o -6 2 1 57558.77 57656.52 818.13 o -4 2 1 47463.54 48069.11 678.04 o -2 2 1 75471.95 74045.17 909.23 o 0 2 1 2737.65 2686.77 51.48 o 2 2 1 149313.17 127034.21 2890.99 o 4 2 1 34941.61 35299.59 590.62 o 6 2 1 22122.23 21983.19 399.77 o 8 2 1 2.29 74.77 43.41 o 10 2 1 26140.84 25871.62 460.06 o 12 2 1 1566.99 1555.77 81.73 o 14 2 1 2566.31 2487.32 149.74 o 16 2 1 279.40 312.53 69.22 o -17 3 1 1445.50 1605.58 144.87 o -15 3 1 35.17 72.40 42.90 o -13 3 1 14960.77 14502.56 400.36 o -11 3 1 5319.07 4940.89 150.19 o -9 3 1 10681.30 10986.43 264.39 o -7 3 1 190.29 158.16 23.73 o -5 3 1 46998.46 46798.87 675.48 o -3 3 1 4513.33 4522.80 82.74 o -1 3 1 30201.23 31047.88 366.49 o 1 3 1 4369.75 4065.55 68.45 o 3 3 1 69650.45 68067.00 954.13 o 5 3 1 177.08 156.54 20.53 o 7 3 1 10219.91 10178.92 220.81 o 9 3 1 15560.29 16353.48 614.01 o 11 3 1 21912.61 21302.60 563.44 o 13 3 1 610.23 706.74 96.87 o 15 3 1 414.77 363.37 76.30 o 17 3 1 3577.24 3651.74 204.65 o -16 4 1 513.70 529.68 107.57 o -14 4 1 1177.09 1334.65 131.48 o -12 4 1 8144.15 8166.07 302.57 o -10 4 1 31.89 42.42 30.88 o -8 4 1 447.88 495.17 52.19 o -6 4 1 24565.24 24548.04 1103.90 o -4 4 1 27986.94 27383.91 372.64 o -2 4 1 2781.37 2857.85 60.03 o 0 4 1 58.49 63.96 12.32 o 2 4 1 21802.93 22127.23 280.43 o 4 4 1 3811.87 3493.08 88.57 o 6 4 1 2555.59 2404.98 102.80 o 8 4 1 1470.21 1280.53 163.07 o 10 4 1 7442.18 7404.52 277.24 o 12 4 1 76.42 59.91 100.80 o 14 4 1 351.81 259.55 67.48 o 16 4 1 279.41 444.40 90.85 o -15 5 1 37.14 78.28 44.60 o -13 5 1 162.52 242.24 108.36 o -11 5 1 864.93 1077.37 117.77 o -9 5 1 776.31 735.70 75.26 o -7 5 1 880.38 756.60 89.48 o -5 5 1 1004.09 959.64 42.37 o -3 5 1 2526.80 2439.49 60.45 o -1 5 1 1801.66 1667.11 49.68 o 1 5 1 2191.01 1947.15 68.98 o 3 5 1 2812.54 2750.80 112.59 o 5 5 1 611.07 581.84 46.66 o 7 5 1 392.59 378.42 73.52 o 9 5 1 368.84 408.34 79.58 o 11 5 1 87.57 142.07 56.38 o 13 5 1 17.02 11.16 37.66 o -14 6 1 90.61 119.80 54.34 o -12 6 1 151.90 221.89 66.20 o -10 6 1 770.66 905.45 90.03 o -8 6 1 406.65 460.44 63.97 o -6 6 1 1204.85 1097.19 90.02 o -4 6 1 420.48 403.62 51.12 o -2 6 1 2153.06 2022.35 60.26 o 0 6 1 2491.48 2120.55 71.27 o 2 6 1 461.67 440.45 37.13 o 4 6 1 52.89 127.41 27.41 o 6 6 1 1951.95 1869.73 103.11 o 8 6 1 969.26 1103.99 116.05 o 10 6 1 153.57 210.99 64.38 o 12 6 1 21.24 51.06 71.87 o -11 7 1 52.80 38.57 38.83 o -9 7 1 1252.58 1444.67 110.76 o -7 7 1 81.06 105.12 35.61 o -5 7 1 1979.10 2103.24 104.96 o -3 7 1 2.65 6.14 27.62 o -1 7 1 2120.57 2133.27 83.85 o 1 7 1 146.51 178.46 28.53 o 3 7 1 2291.28 2416.95 112.25 o 5 7 1 179.40 299.43 51.84 o 7 7 1 1734.20 1860.79 135.12 o 9 7 1 204.27 202.08 61.52 o 11 7 1 468.55 611.26 100.58 o -8 8 1 390.03 316.92 58.46 o -6 8 1 495.29 561.99 88.40 o -4 8 1 434.55 557.88 83.66 o -2 8 1 578.21 565.33 79.73 o 0 8 1 134.14 163.21 37.14 o 2 8 1 1295.37 1380.86 113.73 o 4 8 1 195.33 306.40 56.75 o 6 8 1 337.57 426.03 65.37 o 8 8 1 1.80 27.46 42.05 o -3 9 1 55.01 88.30 42.38 o -20 0 2 27.83 59.97 47.34 o -18 0 2 10351.47 9986.15 454.62 o -16 0 2 2969.14 3012.05 209.62 o -14 0 2 9620.59 8959.99 276.90 o -12 0 2 1478.14 1424.55 88.31 o -10 0 2 83733.73 77435.33 1558.37 o -8 0 2 156.54 540.36 61.15 o -6 0 2 66765.36 66472.82 1800.21 o -2 0 2 96876.26 91244.88 2538.23 o 0 0 2 6971.55 7204.51 215.28 o 2 0 2 47978.73 48634.33 1252.74 o 4 0 2 69565.34 72101.38 1705.46 o 6 0 2 65186.34 66228.27 1335.80 o 8 0 2 4504.98 4321.79 155.94 o 10 0 2 6384.90 6273.06 210.75 o 12 0 2 8369.98 8812.21 301.55 o 14 0 2 5397.03 5320.13 288.66 o -19 1 2 1120.35 1097.59 107.58 o -17 1 2 6574.56 6694.83 242.51 o -15 1 2 461.19 471.82 56.08 o -13 1 2 4068.37 3783.86 372.46 o -11 1 2 20159.28 19657.83 329.73 o -9 1 2 38795.71 38985.46 578.99 o -7 1 2 4824.56 4901.87 129.61 o -5 1 2 22939.59 26025.27 549.06 o -3 1 2 134683.09 122586.35 2088.31 o -1 1 2 83180.71 79298.32 1090.46 o 1 1 2 30118.90 33141.36 542.17 o 3 1 2 437.21 657.34 146.88 o 5 1 2 83207.16 83330.88 1165.26 o 7 1 2 6834.68 6863.01 142.67 o 9 1 2 12684.67 12323.64 232.56 o 11 1 2 3404.01 3553.89 107.51 o 13 1 2 13327.17 13198.33 307.97 o 15 1 2 14.36 50.47 39.63 o 17 1 2 949.22 1075.47 156.89 o -18 2 2 881.44 1023.52 154.52 o -16 2 2 672.36 616.11 66.76 o -14 2 2 294.93 353.79 50.51 o -12 2 2 378.41 393.98 47.77 o -10 2 2 13375.15 13015.36 240.07 o -8 2 2 1756.09 1696.96 56.47 o -6 2 2 2.99 14.70 11.84 o -4 2 2 33686.87 35648.67 419.06 o 0 2 2 2723.68 2574.26 54.89 o 2 2 2 750.68 950.83 31.58 o 4 2 2 10493.75 10646.81 209.03 o 6 2 2 6427.54 6352.24 128.98 o 8 2 2 24.78 31.92 14.16 o 10 2 2 515.82 597.16 46.61 o 12 2 2 2810.80 2732.06 177.60 o 14 2 2 922.30 867.65 103.59 o 16 2 2 37.32 59.44 43.59 o -19 3 2 101.39 192.00 82.46 o -17 3 2 91.17 61.81 43.28 o -15 3 2 815.46 868.61 107.26 o -13 3 2 1383.00 1475.45 83.81 o -11 3 2 150.57 109.92 24.38 o -9 3 2 52.00 27.88 16.06 o -7 3 2 8398.10 8179.81 162.37 o -5 3 2 2367.82 2325.45 51.52 o -3 3 2 2621.76 2354.61 69.14 o -1 3 2 1412.37 1361.23 35.15 o 1 3 2 2897.74 2682.62 57.57 o 3 3 2 1270.21 1221.83 42.49 o 5 3 2 2208.28 1986.59 65.72 o 7 3 2 42.92 72.26 33.51 o 9 3 2 783.77 657.36 85.88 o 11 3 2 59.55 15.80 33.62 o 13 3 2 396.17 377.09 76.62 o 15 3 2 0.59 57.94 42.27 o -18 4 2 1213.21 1312.18 140.29 o -16 4 2 100.61 138.34 57.73 o -14 4 2 2943.77 3209.93 179.98 o -12 4 2 241.65 194.11 44.00 o -10 4 2 10607.88 9979.63 310.95 o -8 4 2 1.30 10.48 17.62 o -6 4 2 6954.35 6962.23 128.68 o -4 4 2 5492.94 5740.54 106.91 o -2 4 2 27368.75 26631.98 328.93 o 0 4 2 2123.60 2033.77 49.90 o 2 4 2 11486.94 11202.59 175.83 o 4 4 2 3439.63 3397.46 147.01 o 6 4 2 11083.15 10522.66 318.64 o 8 4 2 710.39 767.22 93.26 o 10 4 2 2519.55 2579.15 217.05 o 12 4 2 1696.21 1681.44 147.29 o 14 4 2 1324.35 1209.55 135.61 o -17 5 2 1458.69 1628.13 158.68 o -15 5 2 344.89 326.28 75.12 o -13 5 2 1332.01 1315.46 133.34 o -11 5 2 6170.84 6318.61 210.76 o -9 5 2 11511.58 11173.31 282.30 o -7 5 2 2865.66 2736.41 88.38 o -5 5 2 3266.78 3120.69 77.53 o -3 5 2 15052.29 15258.14 213.41 o -1 5 2 6242.49 6051.61 154.77 o 1 5 2 10485.85 10193.47 176.57 o 3 5 2 345.04 361.22 38.61 o 5 5 2 15035.03 15690.05 431.08 o 7 5 2 84.53 138.05 50.95 o 9 5 2 5650.76 5308.96 235.24 o 11 5 2 151.42 232.99 63.52 o 13 5 2 2906.13 2917.16 188.80 o -14 6 2 647.19 739.96 111.36 o -12 6 2 20.86 33.97 31.62 o -10 6 2 3456.66 3336.87 145.79 o -8 6 2 10.92 0.00 23.37 o -6 6 2 2104.39 2040.52 98.37 o -4 6 2 2070.73 2069.27 76.63 o -2 6 2 7984.33 7741.90 149.38 o 0 6 2 104.27 129.50 23.43 o 2 6 2 848.16 812.22 47.82 o 4 6 2 2882.45 2783.52 99.03 o 6 6 2 2967.29 2815.53 158.34 o 8 6 2 145.65 210.58 57.93 o 10 6 2 101.06 116.93 52.68 o 12 6 2 1059.15 1140.83 138.79 o -13 7 2 6.08 57.92 51.88 o -11 7 2 122.77 237.27 52.08 o -9 7 2 531.49 644.81 91.34 o -7 7 2 16.30 37.28 27.25 o -5 7 2 26.14 30.07 33.18 o -3 7 2 1688.15 1896.16 117.54 o -1 7 2 1269.84 1268.04 57.79 o 1 7 2 3.24 12.86 18.25 o 3 7 2 418.44 411.86 60.08 o 5 7 2 2026.28 1967.34 165.17 o 7 7 2 202.94 252.66 65.12 o 9 7 2 0.16 29.39 43.79 o -10 8 2 120.55 76.27 36.21 o -8 8 2 311.03 364.88 75.20 o -6 8 2 334.94 431.37 75.08 o -4 8 2 118.79 78.26 38.02 o -2 8 2 10.41 0.00 28.29 o 0 8 2 139.32 183.75 38.41 o 2 8 2 573.47 723.73 77.42 o 4 8 2 175.84 249.56 51.77 o 6 8 2 5.56 12.60 35.94 o -3 9 2 55.92 46.99 36.70 o -19 1 3 802.16 710.53 101.33 o -17 1 3 224.27 299.08 60.35 o -15 1 3 8667.65 8354.96 221.88 o -13 1 3 10.16 12.05 17.43 o -11 1 3 16541.03 16942.31 287.41 o -9 1 3 12.40 19.46 8.78 o -7 1 3 19944.77 20899.41 319.20 o -5 1 3 11282.23 12796.96 267.58 o -3 1 3 37692.58 39119.36 545.67 o -1 1 3 16962.71 18384.51 306.89 o 1 1 3 36277.19 39246.03 638.25 o 3 1 3 4894.38 5330.80 151.58 o 5 1 3 2468.50 2264.67 67.52 o 7 1 3 16087.91 16476.81 283.78 o 9 1 3 6239.25 6296.38 150.18 o 11 1 3 924.92 976.36 63.32 o 13 1 3 16.99 16.55 30.61 o 15 1 3 1969.66 2064.84 139.23 o -20 2 3 368.15 392.68 106.65 o -18 2 3 1622.84 1580.81 178.65 o -16 2 3 6259.99 5936.86 266.13 o -14 2 3 10414.22 10361.07 255.18 o -12 2 3 6474.95 6289.40 179.00 o -10 2 3 1008.70 1068.78 77.22 o -8 2 3 58755.51 58242.61 831.06 o -6 2 3 21650.46 22791.60 346.63 o -4 2 3 26671.81 27488.38 394.21 o -2 2 3 0.77 35.00 8.22 o 0 2 3 115962.35 106479.63 2321.17 o 2 2 3 13611.44 14173.88 509.59 o 4 2 3 19298.78 19372.63 351.70 o 6 2 3 1268.47 1318.72 50.02 o 8 2 3 35853.30 37282.26 679.12 o 10 2 3 362.33 351.91 50.57 o 12 2 3 5342.52 4786.05 213.40 o 14 2 3 776.77 954.51 110.22 o -19 3 3 1306.36 1185.79 128.96 o -17 3 3 128.47 116.67 45.62 o -15 3 3 14005.63 13476.61 533.14 o -13 3 3 1259.73 1167.68 66.75 o -11 3 3 7932.64 7851.53 399.92 o -9 3 3 13515.59 13800.79 248.91 o -7 3 3 106533.58 105836.85 1303.61 o -5 3 3 735.79 740.51 25.09 o -1 3 3 40089.76 40216.42 588.33 o 1 3 3 55162.69 54832.95 1978.99 o 3 3 3 7585.51 7687.47 425.62 o 5 3 3 3756.04 3382.43 296.81 o 7 3 3 23115.32 22648.59 565.13 o 9 3 3 4600.13 4572.22 295.63 o 11 3 3 3872.07 3767.03 189.64 o 13 3 3 71.46 84.65 43.99 o 15 3 3 3148.03 3269.99 194.03 o -18 4 3 174.58 231.61 67.35 o -16 4 3 2119.35 2219.02 152.28 o -14 4 3 4653.55 5015.92 229.00 o -12 4 3 276.15 302.13 40.53 o -10 4 3 2.41 0.00 15.66 o -8 4 3 11715.68 10049.16 471.27 o -6 4 3 4707.30 4628.55 82.97 o -4 4 3 1416.95 1335.90 55.44 o -2 4 3 1101.50 1002.85 35.97 o 0 4 3 23158.12 23487.95 361.09 o 2 4 3 1303.29 1247.62 82.99 o 4 4 3 2666.20 2571.75 291.42 o 6 4 3 751.78 707.53 83.89 o 8 4 3 7076.91 6981.47 600.40 o 10 4 3 140.49 115.34 50.35 o 12 4 3 213.41 169.35 56.77 o 14 4 3 1095.61 1356.96 145.52 o -17 5 3 1.18 48.43 41.07 o -15 5 3 71.60 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