#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/35/2223512.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_2223512_Fobs loop_ _publ_author_name 'Zhu, Xue-Wen' 'Yin, Zhi-Gang' 'Zhang, Chun-Xia' 'Yang, Xu-Zhao' 'Li, Gang-Sen' _publ_section_title ; Diiodido[N'-(2-methoxybenzylidene)-N,N-dimethylethane-1,2-diamine]zinc(II) ; _journal_coeditor_code OM2277 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1228 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.250 _cell_angle_gamma 90.000 _cell_length_a 13.5215 _cell_length_b 7.2806 _cell_length_c 18.4224 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file om2277Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 409.07 _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+1/2, -z+1/2' '-x, -y, -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 7776.36 9208.48 150.63 o 4 0 0 59068.82 61837.73 926.63 o 6 0 0 56529.62 56293.42 1637.20 o 8 0 0 7144.31 7319.75 110.05 o 10 0 0 9934.99 9436.72 214.54 o 12 0 0 569.21 594.93 51.73 o 14 0 0 1847.24 1903.47 100.42 o 16 0 0 286.23 295.18 50.21 o 1 1 0 61987.77 62074.39 875.66 o 2 1 0 320.21 315.81 10.76 o 3 1 0 57840.92 58087.48 440.88 o 4 1 0 18116.91 19293.60 157.21 o 5 1 0 4712.34 4801.09 52.45 o 6 1 0 15.42 28.69 7.31 o 7 1 0 48936.70 48321.34 380.98 o 8 1 0 649.21 661.03 20.56 o 9 1 0 553.43 547.49 23.43 o 10 1 0 149.42 154.28 20.44 o 11 1 0 861.63 761.16 57.06 o 12 1 0 9.47 51.38 34.24 o 13 1 0 2165.34 2134.44 114.88 o 14 1 0 0.56 -3.42 16.81 o 15 1 0 24.45 18.72 19.28 o 16 1 0 30.99 30.77 21.44 o 0 2 0 978.23 1083.35 30.43 o 1 2 0 1572.05 1688.42 28.99 o 2 2 0 1009.16 970.01 15.40 o 3 2 0 358.88 359.92 11.98 o 4 2 0 1634.38 1719.42 30.13 o 5 2 0 441.18 499.20 15.19 o 6 2 0 9777.71 10203.05 173.72 o 7 2 0 239.40 287.46 14.25 o 8 2 0 2387.32 2393.96 40.61 o 9 2 0 2067.39 2083.21 39.88 o 10 2 0 69.07 125.56 14.55 o 11 2 0 1161.70 1234.31 51.03 o 12 2 0 201.26 164.25 24.19 o 13 2 0 6.32 35.35 28.15 o 14 2 0 82.68 96.67 23.60 o 15 2 0 38.01 35.49 19.88 o 1 3 0 555.24 516.98 17.73 o 2 3 0 2984.19 3048.45 71.91 o 3 3 0 29993.34 29321.80 389.60 o 4 3 0 159.32 191.59 10.44 o 5 3 0 535.77 588.21 17.45 o 6 3 0 283.04 271.43 13.84 o 7 3 0 3967.85 3824.05 55.45 o 8 3 0 3088.02 2906.81 50.07 o 9 3 0 1047.61 1115.24 34.50 o 10 3 0 3656.77 3687.67 60.13 o 11 3 0 1198.41 1179.56 34.89 o 12 3 0 62.21 46.44 15.50 o 13 3 0 44.90 75.45 22.04 o 14 3 0 27.55 37.19 28.15 o 15 3 0 7.69 -11.17 18.81 o 0 4 0 18629.47 18681.72 308.88 o 1 4 0 11076.49 11210.09 141.45 o 2 4 0 6415.11 6464.62 93.02 o 3 4 0 4930.47 4983.49 89.21 o 4 4 0 19557.85 19281.58 204.00 o 5 4 0 2079.97 2058.50 31.15 o 6 4 0 7758.14 7495.61 83.32 o 7 4 0 972.51 899.00 26.00 o 8 4 0 1088.25 1087.94 30.03 o 9 4 0 2918.14 2902.05 51.83 o 10 4 0 4242.52 4197.06 66.64 o 11 4 0 0.74 -9.29 9.42 o 12 4 0 7.20 5.45 11.21 o 13 4 0 5.21 -0.07 14.33 o 14 4 0 362.15 377.31 38.18 o 1 5 0 6684.04 6713.43 101.14 o 2 5 0 7697.97 7576.66 93.61 o 3 5 0 6399.84 6420.72 72.52 o 4 5 0 445.37 444.17 19.77 o 5 5 0 68.11 76.95 10.06 o 6 5 0 64.22 90.40 11.21 o 7 5 0 3970.61 4032.14 53.85 o 8 5 0 3488.64 3470.56 51.07 o 9 5 0 606.29 587.86 25.65 o 10 5 0 126.97 141.99 16.69 o 11 5 0 386.44 391.56 23.57 o 12 5 0 45.58 51.24 16.88 o 13 5 0 401.13 450.45 31.91 o 0 6 0 3006.60 2897.03 66.47 o 1 6 0 189.98 175.41 12.52 o 2 6 0 579.84 556.09 21.53 o 3 6 0 3.74 -1.15 6.75 o 4 6 0 5.04 14.00 9.44 o 5 6 0 102.28 128.53 13.46 o 6 6 0 417.67 460.17 36.02 o 7 6 0 1016.51 999.94 31.59 o 8 6 0 52.85 63.99 11.94 o 9 6 0 504.24 483.49 24.95 o 10 6 0 68.83 93.45 14.84 o 11 6 0 2.73 19.88 16.44 o 12 6 0 9.27 8.65 17.11 o 1 7 0 21.36 33.57 11.31 o 2 7 0 535.92 624.24 24.41 o 3 7 0 1051.01 999.05 34.44 o 4 7 0 205.00 211.71 19.75 o 5 7 0 372.87 419.09 26.37 o 6 7 0 813.42 848.21 45.49 o 7 7 0 2.00 10.65 16.65 o 8 7 0 3.40 7.03 16.74 o 9 7 0 157.81 165.83 26.34 o 10 7 0 7.17 27.21 18.20 o 0 8 0 36.34 15.22 27.39 o 1 8 0 999.18 1004.27 49.49 o 2 8 0 663.47 658.43 39.63 o 3 8 0 200.59 216.06 44.13 o 4 8 0 1443.61 1377.01 86.73 o 5 8 0 1186.02 1209.64 85.21 o 6 8 0 0.89 -21.30 24.34 o 7 8 0 7.57 -25.87 22.82 o 8 8 0 7.04 -15.22 22.82 o 1 9 0 94.73 60.86 35.00 o 2 9 0 701.46 754.69 73.03 o 3 9 0 522.57 534.07 63.91 o 4 9 0 290.35 252.58 50.21 o -15 0 1 35.14 76.08 33.47 o -13 0 1 2819.36 3140.50 123.25 o -11 0 1 6.49 1.52 18.26 o -9 0 1 173.82 213.38 17.91 o -7 0 1 21744.49 21993.31 264.13 o -5 0 1 10173.39 11047.08 149.87 o -3 0 1 2421.52 3551.32 73.03 o -1 0 1 5552.08 6209.49 101.94 o 3 0 1 336.39 351.08 14.49 o 5 0 1 637.51 601.34 17.72 o 7 0 1 1005.91 1072.41 30.12 o 9 0 1 699.29 646.66 47.17 o 11 0 1 2362.24 2075.41 91.29 o 13 0 1 171.86 161.29 36.52 o 15 0 1 35.50 50.21 31.95 o -16 1 1 25.37 40.38 19.88 o -15 1 1 0.63 -5.94 16.65 o -14 1 1 725.22 766.87 46.72 o -13 1 1 1332.23 1290.40 55.95 o -12 1 1 2575.49 2628.49 91.29 o -11 1 1 864.80 710.92 37.61 o -10 1 1 1.29 15.04 10.06 o -9 1 1 4378.59 4393.03 74.17 o -8 1 1 1241.81 1228.12 31.70 o -7 1 1 20016.17 19541.15 640.19 o -6 1 1 10227.14 10008.73 170.42 o -5 1 1 122.65 109.95 7.12 o -4 1 1 822.44 960.19 19.61 o -3 1 1 134569.34 131620.53 1181.96 o -2 1 1 8.10 31.05 3.51 o -1 1 1 1600.72 1993.24 36.52 o 0 1 1 1373.25 1467.03 22.06 o 1 1 1 6946.13 6864.12 112.60 o 2 1 1 726.04 751.18 14.93 o 3 1 1 20650.55 19255.28 177.44 o 4 1 1 1446.72 1308.44 41.08 o 5 1 1 1579.04 1640.26 38.00 o 6 1 1 509.87 527.52 20.20 o 7 1 1 6579.65 6231.03 83.24 o 8 1 1 6.95 -0.54 6.33 o 9 1 1 1066.85 1058.35 31.12 o 10 1 1 689.50 707.43 38.18 o 11 1 1 1883.03 1738.68 59.15 o 12 1 1 550.42 563.46 38.69 o 13 1 1 840.78 833.74 46.79 o 14 1 1 19.53 21.75 18.20 o 15 1 1 35.12 -3.35 16.03 o -16 2 1 201.86 208.91 31.73 o -15 2 1 7.16 -2.40 17.73 o -14 2 1 1307.63 1126.85 54.33 o -13 2 1 814.02 854.65 47.34 o -12 2 1 485.02 483.59 35.50 o -11 2 1 3687.17 3587.89 83.22 o -10 2 1 15149.06 14949.38 264.86 o -9 2 1 136.09 127.85 12.35 o -8 2 1 14.38 27.96 10.49 o -7 2 1 23.12 33.01 7.34 o -6 2 1 26910.51 25787.80 429.57 o -5 2 1 7007.29 7107.13 81.75 o -4 2 1 44945.08 44882.22 345.40 o -3 2 1 32.12 119.01 53.87 o -2 2 1 23667.11 24268.84 189.82 o -1 2 1 1443.95 1538.01 51.22 o 0 2 1 74437.95 73158.70 690.51 o 1 2 1 6908.65 7273.37 90.30 o 2 2 1 6756.89 6662.23 60.47 o 3 2 1 1929.27 1908.00 30.15 o 4 2 1 60642.81 58898.50 569.61 o 5 2 1 3376.28 3287.53 42.75 o 6 2 1 4446.41 4081.95 52.25 o 7 2 1 1984.21 2105.87 37.12 o 8 2 1 923.64 831.59 24.18 o 9 2 1 6.44 7.15 7.65 o 10 2 1 9948.74 9974.37 195.40 o 11 2 1 491.08 544.29 29.25 o 12 2 1 12.01 6.41 14.95 o 13 2 1 519.71 461.52 61.62 o 14 2 1 664.78 772.20 48.27 o 15 2 1 0.31 -22.42 14.95 o -15 3 1 45.83 25.03 20.10 o -14 3 1 163.08 191.73 28.50 o -13 3 1 1559.17 1504.84 62.40 o -12 3 1 179.02 169.20 17.47 o -11 3 1 1579.05 1535.18 66.54 o -10 3 1 2111.82 2041.31 62.97 o -9 3 1 4413.42 4280.65 88.73 o -8 3 1 960.45 998.38 26.56 o -7 3 1 5610.09 5586.72 67.33 o -6 3 1 507.77 592.81 18.34 o -5 3 1 863.29 844.25 20.19 o -4 3 1 14483.70 14299.83 124.86 o -3 3 1 39759.18 39085.57 298.71 o -2 3 1 1444.75 1651.20 28.56 o -1 3 1 2509.97 2495.78 38.12 o 0 3 1 2622.09 2549.91 36.18 o 1 3 1 2739.43 2771.05 54.02 o 2 3 1 6827.95 7102.48 148.15 o 3 3 1 59852.05 60441.11 409.39 o 4 3 1 151.47 156.45 8.97 o 5 3 1 5013.32 5298.04 61.55 o 6 3 1 2857.63 2867.28 43.50 o 7 3 1 3875.09 3708.07 52.84 o 8 3 1 145.69 197.92 14.42 o 9 3 1 5289.29 5063.58 92.02 o 10 3 1 234.36 231.87 17.97 o 11 3 1 1845.58 1876.82 44.20 o 12 3 1 703.73 719.68 39.09 o 13 3 1 499.49 612.55 42.49 o 14 3 1 83.37 62.83 23.60 o 15 3 1 66.61 70.30 24.05 o -14 4 1 63.21 95.98 24.47 o -13 4 1 626.91 732.64 46.26 o -12 4 1 90.50 106.55 15.56 o -11 4 1 238.55 260.38 20.42 o -10 4 1 517.43 573.38 25.27 o -9 4 1 683.13 658.26 25.60 o -8 4 1 43.57 76.82 11.70 o -7 4 1 1373.73 1427.37 31.82 o -6 4 1 543.09 554.26 19.31 o -5 4 1 843.34 912.85 20.25 o -4 4 1 7156.21 7059.36 65.88 o -3 4 1 5599.18 5346.62 59.52 o -2 4 1 2567.24 2699.08 53.76 o -1 4 1 2308.79 2368.16 38.93 o 0 4 1 367.11 372.32 15.68 o 1 4 1 407.27 369.02 15.21 o 2 4 1 8861.90 8777.90 84.38 o 3 4 1 2095.94 2038.71 31.73 o 4 4 1 4688.50 4780.00 49.73 o 5 4 1 515.62 544.47 18.74 o 6 4 1 7.99 12.26 7.41 o 7 4 1 132.59 138.05 12.90 o 8 4 1 2555.40 2330.60 44.49 o 9 4 1 671.43 697.77 26.97 o 10 4 1 1893.32 1922.19 44.61 o 11 4 1 1.56 -0.09 11.11 o 12 4 1 43.00 30.81 12.77 o 13 4 1 99.66 64.51 17.79 o 14 4 1 18.70 9.14 16.64 o -13 5 1 118.48 127.86 21.96 o -12 5 1 401.56 424.97 29.84 o -11 5 1 3.21 -6.25 11.58 o -10 5 1 520.73 570.14 30.72 o -9 5 1 397.60 404.21 22.84 o -8 5 1 378.37 364.36 18.10 o -7 5 1 1920.92 1867.82 34.62 o -6 5 1 4193.51 4088.67 51.40 o -5 5 1 4948.02 4792.34 61.85 o -4 5 1 311.99 310.97 15.07 o -3 5 1 7.19 16.58 7.02 o -2 5 1 2125.30 2129.01 41.80 o -1 5 1 4837.72 4935.98 68.63 o 0 5 1 569.35 581.51 22.32 o 1 5 1 17863.01 17979.68 258.08 o 2 5 1 203.94 207.36 14.62 o 3 5 1 364.35 434.00 24.82 o 4 5 1 660.29 701.61 22.89 o 5 5 1 21.01 21.57 7.08 o 6 5 1 3.22 9.66 7.54 o 7 5 1 3860.56 3697.03 51.59 o 8 5 1 122.77 133.40 13.28 o 9 5 1 619.41 590.08 26.17 o 10 5 1 0.12 -8.96 10.08 o 11 5 1 120.34 92.90 16.13 o 12 5 1 96.57 80.57 15.97 o 13 5 1 130.91 126.62 28.50 o -12 6 1 131.59 157.44 29.05 o -11 6 1 649.68 581.92 41.41 o -10 6 1 287.60 313.76 32.80 o -9 6 1 676.35 624.43 60.10 o -8 6 1 164.41 206.29 26.75 o -7 6 1 0.29 17.21 13.12 o -6 6 1 4245.00 4173.89 62.75 o -5 6 1 5769.83 5690.12 73.27 o -4 6 1 138.10 168.91 17.13 o -3 6 1 53.82 77.82 10.98 o -2 6 1 973.70 915.08 30.12 o -1 6 1 2352.75 2336.43 47.88 o 0 6 1 8682.96 8784.86 109.38 o 1 6 1 2661.81 2660.51 62.15 o 2 6 1 1882.10 1891.60 33.20 o 3 6 1 561.24 554.90 18.65 o 4 6 1 1065.07 1062.22 28.68 o 5 6 1 2484.27 2505.60 73.79 o 6 6 1 3004.42 3012.18 52.76 o 7 6 1 5.77 13.80 10.65 o 8 6 1 1897.11 1929.94 39.78 o 9 6 1 537.39 574.19 26.38 o 10 6 1 212.67 223.43 23.94 o 11 6 1 294.46 293.34 22.73 o 12 6 1 117.47 122.10 19.50 o -10 7 1 387.54 345.52 34.95 o -9 7 1 15.11 48.36 22.82 o -8 7 1 350.64 327.92 32.28 o -7 7 1 877.34 862.12 89.01 o -6 7 1 473.60 499.07 36.83 o -5 7 1 385.95 400.06 34.24 o -4 7 1 2187.40 2218.55 98.90 o -3 7 1 467.59 474.04 22.03 o -2 7 1 1166.27 1184.29 34.04 o -1 7 1 577.02 640.83 29.93 o 0 7 1 111.30 148.64 17.66 o 1 7 1 2078.41 2037.88 50.11 o 2 7 1 3299.90 3256.11 62.60 o 3 7 1 96.72 91.75 16.34 o 4 7 1 436.75 410.41 21.53 o 5 7 1 396.33 403.94 21.85 o 6 7 1 1856.20 1980.49 45.44 o 7 7 1 1772.87 1815.74 82.16 o 8 7 1 331.57 363.38 60.10 o 9 7 1 9.88 14.65 17.11 o 10 7 1 0.14 6.99 17.11 o -8 8 1 40.33 36.52 31.95 o -7 8 1 9.88 24.34 28.91 o -6 8 1 28.85 21.30 30.43 o -5 8 1 500.23 454.95 57.82 o -4 8 1 18.04 -16.74 27.39 o -3 8 1 357.41 353.00 48.69 o -2 8 1 422.26 460.63 37.01 o -1 8 1 247.75 235.47 41.08 o 0 8 1 329.52 282.92 30.65 o 1 8 1 233.94 193.39 27.42 o 2 8 1 10.04 21.30 18.26 o 3 8 1 288.35 292.01 47.93 o 4 8 1 35.80 16.74 33.47 o 5 8 1 581.28 433.64 54.78 o 6 8 1 161.79 182.59 44.13 o 7 8 1 24.92 18.26 28.91 o 8 8 1 3.03 7.61 25.87 o -4 9 1 84.68 74.56 38.04 o -3 9 1 115.67 100.42 41.08 o -2 9 1 223.91 322.57 51.73 o -1 9 1 66.02 89.77 25.82 o 0 9 1 0.60 -1.27 25.11 o 1 9 1 169.64 181.07 44.13 o 2 9 1 11.78 13.69 33.47 o 3 9 1 10.53 9.13 31.95 o -16 0 2 700.91 716.65 65.43 o -14 0 2 351.38 260.19 42.60 o -12 0 2 837.77 733.39 54.78 o -10 0 2 8192.82 8004.93 187.15 o -8 0 2 502.16 511.79 24.47 o -6 0 2 41119.84 42742.71 963.91 o -4 0 2 276.97 216.35 11.69 o -2 0 2 1241.72 1551.99 35.00 o 0 0 2 79936.54 71358.13 1109.22 o 2 0 2 8125.71 8436.96 286.81 o 4 0 2 6276.42 5649.55 118.68 o 6 0 2 28831.37 28246.47 331.70 o 8 0 2 14367.50 13683.39 270.84 o 10 0 2 4620.60 4791.39 143.03 o 12 0 2 248.89 334.74 44.13 o 14 0 2 2283.57 2384.28 117.16 o -16 1 2 275.48 293.00 34.43 o -15 1 2 58.76 74.05 22.52 o -14 1 2 312.24 353.22 34.23 o -13 1 2 959.12 897.51 46.72 o -12 1 2 95.25 109.51 20.96 o -11 1 2 466.09 465.61 31.20 o -10 1 2 4795.60 4893.69 106.60 o -9 1 2 2290.38 2267.81 56.86 o -8 1 2 30.97 28.99 6.53 o -7 1 2 10607.36 10601.69 258.71 o -6 1 2 1736.27 1500.72 41.19 o -5 1 2 2429.84 2584.99 54.61 o -4 1 2 10823.72 11501.10 210.83 o -3 1 2 8982.28 9206.08 164.82 o -2 1 2 14910.84 15515.30 143.43 o -1 1 2 18263.76 19086.18 312.68 o 0 1 2 5181.78 5214.55 143.79 o 1 1 2 30608.20 31207.05 271.44 o 2 1 2 2375.95 2452.37 47.17 o 3 1 2 3341.59 2949.17 59.80 o 4 1 2 23673.30 23866.29 222.21 o 5 1 2 2407.19 2542.87 42.75 o 6 1 2 3540.86 3533.47 46.66 o 7 1 2 25488.88 25333.25 242.23 o 8 1 2 2400.04 2259.96 39.31 o 9 1 2 62.75 51.66 12.50 o 10 1 2 657.55 585.61 51.73 o 11 1 2 162.62 262.25 66.19 o 12 1 2 41.14 39.38 18.20 o 13 1 2 2214.91 2383.51 79.03 o 14 1 2 206.86 192.57 30.07 o 15 1 2 167.32 143.61 28.50 o -16 2 2 24.91 28.15 20.44 o -15 2 2 248.48 266.72 32.28 o -14 2 2 0.17 5.33 16.14 o -13 2 2 831.38 881.30 46.26 o -12 2 2 197.02 208.66 26.34 o -11 2 2 1928.74 2054.45 51.18 o -10 2 2 5.22 39.35 13.12 o -9 2 2 8370.30 8236.71 156.81 o -8 2 2 966.46 991.75 25.05 o -7 2 2 3490.28 3423.97 40.46 o -6 2 2 186.63 214.33 9.11 o -5 2 2 492.68 750.04 15.66 o -4 2 2 160.91 174.03 7.32 o -3 2 2 48835.48 49505.84 376.08 o -2 2 2 5578.99 5596.56 47.95 o -1 2 2 2797.98 3104.52 37.16 o 0 2 2 24107.72 26177.07 242.83 o 1 2 2 30567.24 30887.93 267.46 o 2 2 2 1134.85 1241.83 19.76 o 3 2 2 16915.23 17162.35 597.97 o 4 2 2 3336.70 3574.38 50.64 o 5 2 2 2688.35 2657.93 121.16 o 6 2 2 7633.11 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