#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/03/2210380.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_2210380_Fobs loop_ _publ_author_name 'Qiu, Xiao-Yang' _publ_section_title ; Dichloro{2-[2-(ethylamino)ethyliminomethyl]-4-nitrophenolato}zinc(II) ; _journal_coeditor_code SJ2099 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2175 _journal_page_last m2176 _journal_volume 62 _journal_year 2006 _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 115.077 _cell_angle_gamma 90.000 _cell_length_a 11.8787 _cell_length_b 11.4776 _cell_length_c 12.6120 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file sj2099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.15 _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 27069.21 27880.51 1843.79 o 2 0 0 10776.62 11055.63 602.53 o 3 0 0 1460.43 1410.23 109.66 o 4 0 0 769.37 672.48 55.36 o 5 0 0 5920.94 5471.11 312.19 o 6 0 0 7588.51 7445.37 421.64 o 7 0 0 810.91 861.48 77.97 o 8 0 0 108.90 125.70 49.94 o 9 0 0 411.37 848.00 281.51 o 10 0 0 115.65 170.13 68.03 o 11 0 0 53.56 25.67 64.06 o 12 0 0 5.29 7.08 73.71 o 13 0 0 130.72 186.90 128.13 o 1 1 0 1495.74 1572.20 64.07 o 2 1 0 935.16 910.68 40.12 o 3 1 0 34.53 35.36 13.99 o 4 1 0 2044.71 1953.84 84.14 o 5 1 0 2928.71 3112.68 131.26 o 6 1 0 1008.39 1248.30 66.45 o 7 1 0 21.16 7.98 15.99 o 8 1 0 74.86 113.68 24.90 o 9 1 0 424.43 490.06 52.14 o 10 1 0 185.54 135.69 44.97 o 11 1 0 198.31 207.01 54.44 o 12 1 0 1.95 29.89 60.20 o 13 1 0 3.62 29.32 84.59 o 0 2 0 16.19 50.59 9.38 o 1 2 0 533.17 660.31 30.82 o 2 2 0 17514.58 18209.55 767.04 o 3 2 0 12.78 10.42 9.03 o 4 2 0 4439.66 4151.61 168.63 o 5 2 0 744.22 751.44 45.15 o 6 2 0 825.62 802.86 63.31 o 7 2 0 1316.45 1289.81 71.97 o 8 2 0 5.45 30.09 21.38 o 9 2 0 104.71 86.79 31.41 o 10 2 0 161.94 129.65 35.98 o 11 2 0 9.45 13.08 52.75 o 12 2 0 2.98 8.56 66.33 o 13 2 0 56.70 235.93 92.99 o 1 3 0 945.08 1003.18 45.98 o 2 3 0 1087.02 1095.98 63.94 o 3 3 0 425.46 543.54 31.31 o 4 3 0 1329.51 1387.16 71.84 o 5 3 0 455.14 435.44 32.51 o 6 3 0 133.87 227.50 31.04 o 7 3 0 795.00 789.55 68.42 o 8 3 0 317.72 342.37 37.40 o 9 3 0 466.10 485.62 57.89 o 10 3 0 1783.38 2081.98 143.00 o 11 3 0 1104.24 895.14 136.59 o 12 3 0 450.51 605.08 176.18 o 13 3 0 98.53 106.02 74.45 o 0 4 0 2091.28 2046.71 121.80 o 1 4 0 153.17 148.71 15.21 o 2 4 0 171.93 182.29 16.79 o 3 4 0 145.93 184.68 17.93 o 4 4 0 325.70 402.99 29.29 o 5 4 0 365.88 324.20 31.56 o 6 4 0 1129.97 1218.32 67.93 o 7 4 0 301.89 374.13 56.96 o 8 4 0 63.60 107.47 45.48 o 9 4 0 245.43 204.11 48.47 o 10 4 0 3.28 -27.81 50.78 o 11 4 0 3.33 13.24 56.86 o 12 4 0 5.78 128.89 65.37 o 13 4 0 2.83 81.97 82.82 o 1 5 0 1.31 10.24 11.75 o 2 5 0 610.77 704.24 40.86 o 3 5 0 849.56 885.86 48.29 o 4 5 0 169.80 256.96 23.50 o 5 5 0 435.95 381.99 37.51 o 6 5 0 1364.19 1360.98 83.29 o 7 5 0 496.83 585.49 50.83 o 8 5 0 622.33 617.16 62.05 o 9 5 0 695.56 657.93 80.28 o 10 5 0 122.77 190.96 47.63 o 11 5 0 60.66 135.01 70.44 o 12 5 0 184.38 335.07 94.69 o 13 5 0 162.04 131.88 346.80 o 0 6 0 25288.21 24918.52 1359.24 o 1 6 0 18983.25 18915.99 732.31 o 2 6 0 11226.41 10625.38 416.83 o 3 6 0 636.51 574.03 43.80 o 4 6 0 1382.00 1321.91 79.21 o 5 6 0 1387.53 1229.88 85.93 o 6 6 0 1402.97 1478.56 118.11 o 7 6 0 597.48 574.80 52.37 o 8 6 0 91.74 113.11 34.75 o 9 6 0 106.34 72.62 36.76 o 10 6 0 281.28 290.96 82.62 o 11 6 0 11.21 10.42 40.71 o 12 6 0 14.97 51.93 79.64 o 1 7 0 177.96 186.35 22.59 o 2 7 0 544.04 586.73 39.74 o 3 7 0 40.24 62.64 19.12 o 4 7 0 65.90 50.64 21.15 o 5 7 0 682.95 660.29 52.22 o 6 7 0 191.61 262.19 73.39 o 7 7 0 6.05 14.78 22.15 o 8 7 0 96.42 157.50 42.95 o 9 7 0 18.69 -3.82 32.24 o 10 7 0 48.18 19.81 53.78 o 11 7 0 41.19 -3.12 42.48 o 12 7 0 15.53 123.57 100.27 o 0 8 0 5236.91 5193.75 439.30 o 1 8 0 3726.04 3578.68 169.60 o 2 8 0 3515.74 3179.63 153.73 o 3 8 0 1043.01 1043.20 70.03 o 4 8 0 986.54 943.56 96.87 o 5 8 0 1017.30 897.39 66.28 o 6 8 0 1007.99 926.99 134.75 o 7 8 0 158.61 89.93 31.04 o 8 8 0 34.38 51.88 39.68 o 9 8 0 48.24 41.64 36.94 o 10 8 0 91.19 111.33 85.28 o 11 8 0 1.34 -40.55 52.31 o 1 9 0 867.19 951.02 69.77 o 2 9 0 86.24 112.74 28.21 o 3 9 0 592.58 667.16 55.06 o 4 9 0 33.03 11.04 20.90 o 5 9 0 299.56 302.73 48.57 o 6 9 0 9.14 37.33 26.04 o 7 9 0 3.01 6.14 58.71 o 8 9 0 144.80 199.90 46.58 o 9 9 0 389.03 402.13 68.31 o 10 9 0 231.25 194.62 58.71 o 11 9 0 152.78 130.78 94.05 o 0 10 0 120.73 76.30 55.45 o 1 10 0 19.19 38.00 33.75 o 2 10 0 10.29 27.07 26.65 o 3 10 0 575.99 497.83 51.48 o 4 10 0 104.33 138.38 32.01 o 5 10 0 5.23 24.63 27.88 o 6 10 0 319.24 305.18 47.55 o 7 10 0 19.47 55.85 37.64 o 8 10 0 53.79 102.90 42.60 o 9 10 0 105.02 183.44 54.80 o 10 10 0 36.09 38.18 62.00 o 1 11 0 496.66 490.01 66.04 o 2 11 0 61.95 30.74 47.32 o 3 11 0 2.07 32.54 48.47 o 4 11 0 2.08 32.17 26.74 o 5 11 0 112.99 148.67 45.31 o 6 11 0 189.10 161.85 39.61 o 7 11 0 381.95 433.44 110.62 o 8 11 0 145.07 169.63 58.21 o 9 11 0 196.30 233.24 76.76 o 0 12 0 2667.38 2766.17 261.23 o 1 12 0 1333.55 1355.58 135.84 o 2 12 0 603.70 718.56 164.20 o 3 12 0 175.24 155.14 62.03 o 4 12 0 293.80 393.56 144.10 o 5 12 0 294.38 356.49 52.96 o 6 12 0 142.95 85.73 43.00 o 7 12 0 11.24 24.91 46.92 o 8 12 0 46.68 80.04 68.30 o 1 13 0 369.03 354.56 80.43 o 2 13 0 516.96 516.30 110.24 o 3 13 0 77.80 130.18 63.96 o 4 13 0 82.20 64.87 48.38 o 5 13 0 41.60 16.39 43.41 o 6 13 0 27.03 117.61 87.03 o 0 14 0 1144.92 1384.53 269.27 o 1 14 0 737.80 931.64 240.19 o 2 14 0 737.28 1001.10 246.06 o 3 14 0 762.58 778.46 144.04 o 4 14 0 362.99 502.91 87.84 o -14 1 1 9.47 46.47 86.07 o -13 1 1 9.97 37.00 60.87 o -12 1 1 178.90 184.85 74.10 o -11 1 1 681.55 768.96 85.48 o -10 1 1 750.88 803.49 81.10 o -9 1 1 1233.05 1300.77 86.59 o -8 1 1 399.13 429.95 43.85 o -7 1 1 1226.97 1270.51 74.17 o -6 1 1 2253.16 2195.90 97.57 o -5 1 1 8531.43 8118.08 320.10 o -4 1 1 7335.07 7602.28 298.73 o -3 1 1 18329.11 19194.91 737.76 o -2 1 1 3775.02 3754.33 147.87 o -1 1 1 0.80 7.03 6.30 o 0 1 1 24.94 17.43 8.29 o 1 1 1 485.23 503.91 28.74 o 2 1 1 3439.58 3622.54 158.35 o 3 1 1 4712.54 4916.22 196.17 o 4 1 1 2424.65 2253.68 97.01 o 5 1 1 11410.19 10962.61 430.77 o 6 1 1 6076.75 5900.41 240.25 o 7 1 1 1920.63 1792.68 91.55 o 8 1 1 1016.74 1066.60 67.73 o 9 1 1 910.14 954.94 66.17 o 10 1 1 1058.73 1115.35 85.03 o 11 1 1 395.97 403.09 104.85 o 12 1 1 269.65 138.68 80.83 o -14 2 1 0.46 32.13 129.22 o -13 2 1 5.99 -52.67 67.25 o -12 2 1 8.18 38.38 58.16 o -11 2 1 15.63 2.86 49.07 o -10 2 1 4.79 10.72 37.77 o -9 2 1 154.61 128.55 32.74 o -8 2 1 830.24 829.89 56.18 o -7 2 1 1725.64 1853.91 91.39 o -6 2 1 4248.91 3855.96 160.48 o -5 2 1 5914.19 5759.52 253.04 o -4 2 1 3000.77 3008.47 124.43 o -3 2 1 545.78 710.78 36.26 o -2 2 1 17175.58 17909.20 687.62 o -1 2 1 1603.19 1753.52 71.25 o 0 2 1 11654.89 12134.43 466.43 o 1 2 1 4681.93 4613.37 198.76 o 2 2 1 174.76 170.40 14.58 o 3 2 1 191.45 212.07 18.56 o 4 2 1 461.83 436.14 33.43 o 5 2 1 275.13 249.82 25.15 o 6 2 1 2726.09 2530.57 113.11 o 7 2 1 866.28 892.15 91.08 o 8 2 1 224.84 235.84 31.31 o 9 2 1 13.20 31.58 25.79 o 10 2 1 124.14 190.89 44.39 o 11 2 1 38.13 77.86 105.91 o 12 2 1 95.19 -60.33 83.39 o 13 2 1 22.13 77.63 78.91 o -14 3 1 5.57 -32.94 134.40 o -13 3 1 5.26 -7.42 71.42 o -12 3 1 0.24 90.17 62.85 o -11 3 1 6.36 -1.71 51.13 o -10 3 1 147.66 202.29 60.16 o -9 3 1 287.59 259.76 38.99 o -8 3 1 122.70 126.79 25.51 o -7 3 1 386.28 317.06 38.96 o -6 3 1 59.17 87.67 17.47 o -5 3 1 936.39 975.16 53.02 o -4 3 1 194.59 232.49 20.48 o -3 3 1 46.58 48.28 11.67 o -2 3 1 156.63 207.51 17.14 o -1 3 1 50.44 54.81 9.92 o 0 3 1 3866.73 3805.83 151.96 o 1 3 1 1288.65 1383.27 97.96 o 2 3 1 79.78 84.17 14.71 o 3 3 1 556.73 535.84 38.45 o 4 3 1 467.07 584.54 36.91 o 5 3 1 30.04 35.90 14.22 o 6 3 1 34.14 62.04 18.13 o 7 3 1 701.16 787.08 58.59 o 8 3 1 727.35 709.25 67.41 o 9 3 1 22.50 54.26 24.55 o 10 3 1 1.61 -23.29 33.95 o 11 3 1 22.79 8.90 51.98 o 12 3 1 3.49 -19.41 100.13 o 13 3 1 9.52 40.77 75.73 o -13 4 1 2.42 46.18 108.44 o -12 4 1 7.00 -63.16 97.73 o -11 4 1 0.49 -7.06 54.06 o -10 4 1 38.58 33.02 33.51 o -9 4 1 5.52 9.12 27.78 o -8 4 1 797.92 791.76 71.44 o -7 4 1 5541.82 5636.02 232.74 o -6 4 1 8985.82 8929.74 356.35 o -5 4 1 2741.37 2676.72 115.55 o -4 4 1 2794.91 2743.04 116.40 o -3 4 1 158.36 179.69 19.88 o -2 4 1 4180.58 4364.32 175.02 o -1 4 1 12379.33 12107.68 469.62 o 0 4 1 19764.63 19318.08 743.62 o 1 4 1 44.82 21.85 9.14 o 2 4 1 668.64 622.88 41.54 o 3 4 1 858.59 921.86 55.25 o 4 4 1 1374.53 1400.86 69.17 o 5 4 1 4449.72 4465.91 185.09 o 6 4 1 4200.79 3929.89 184.98 o 7 4 1 922.09 900.98 67.14 o 8 4 1 42.01 50.29 27.39 o 9 4 1 14.98 0.74 30.65 o 10 4 1 22.10 0.97 64.26 o 11 4 1 41.39 112.82 59.99 o 12 4 1 23.77 -67.30 55.31 o 13 4 1 3.98 12.58 87.78 o -13 5 1 0.93 -21.62 85.46 o -12 5 1 100.40 157.98 74.02 o -11 5 1 308.62 454.56 159.50 o -10 5 1 755.86 691.92 76.12 o -9 5 1 929.88 848.10 79.02 o -8 5 1 96.70 103.78 31.63 o -7 5 1 127.44 143.87 47.14 o -6 5 1 2295.06 2164.42 113.29 o -5 5 1 3403.04 3198.43 135.91 o -4 5 1 4250.00 4095.49 168.52 o -3 5 1 2886.21 2827.55 119.42 o -2 5 1 1.86 6.25 10.09 o -1 5 1 14.59 15.07 12.69 o 0 5 1 94.09 81.35 14.47 o 1 5 1 1091.66 1058.95 52.46 o 2 5 1 23.79 18.42 13.51 o 3 5 1 125.76 165.26 22.55 o 4 5 1 2017.35 1977.56 103.43 o 5 5 1 2055.04 2019.80 108.35 o 6 5 1 1130.75 1180.69 96.13 o 7 5 1 588.62 586.32 61.87 o 8 5 1 844.33 1046.54 107.67 o 9 5 1 501.24 652.86 81.78 o 10 5 1 506.27 523.42 120.22 o 11 5 1 308.85 285.08 60.65 o 12 5 1 78.74 141.29 80.54 o -13 6 1 3.25 -6.86 136.68 o -12 6 1 3.93 20.90 75.75 o -11 6 1 0.07 50.48 56.85 o -10 6 1 16.97 30.04 38.17 o -9 6 1 251.66 182.44 45.46 o -8 6 1 216.04 215.51 39.05 o -7 6 1 0.52 24.30 21.52 o -6 6 1 9.89 27.93 20.28 o -5 6 1 33.61 37.95 18.87 o -4 6 1 414.51 512.23 40.40 o -3 6 1 3434.79 3298.15 138.88 o -2 6 1 796.15 742.92 44.06 o -1 6 1 113.22 155.21 18.98 o 0 6 1 20.03 16.71 11.90 o 1 6 1 525.26 618.29 37.60 o 2 6 1 1219.37 1265.52 73.62 o 3 6 1 98.03 101.25 21.57 o 4 6 1 488.02 503.96 51.41 o 5 6 1 23.04 52.13 21.11 o 6 6 1 70.44 42.76 53.10 o 7 6 1 11.22 24.61 30.06 o 8 6 1 47.01 53.89 28.49 o 9 6 1 4.37 19.57 52.07 o 10 6 1 69.18 129.08 43.45 o 11 6 1 4.49 -17.18 40.64 o 12 6 1 21.81 166.70 92.77 o -12 7 1 75.62 97.27 91.35 o -11 7 1 177.51 304.90 93.09 o -10 7 1 506.01 536.82 76.46 o -9 7 1 235.84 243.09 53.86 o -8 7 1 412.91 414.13 63.12 o -7 7 1 697.09 673.06 98.87 o -6 7 1 218.27 212.35 30.69 o -5 7 1 5323.43 5080.96 232.18 o -4 7 1 6617.93 6002.37 269.44 o -3 7 1 2548.91 2395.90 106.32 o -2 7 1 1348.90 1246.77 65.71 o -1 7 1 259.82 277.72 26.64 o 0 7 1 5.30 20.66 13.70 o 1 7 1 48.90 66.89 15.73 o 2 7 1 334.17 306.69 31.82 o 3 7 1 1767.89 1564.25 117.08 o 4 7 1 2504.29 2107.89 113.08 o 5 7 1 3578.83 3383.57 184.97 o 6 7 1 3242.62 2799.03 169.50 o 7 7 1 1997.09 1860.37 129.19 o 8 7 1 686.46 684.55 83.31 o 9 7 1 215.68 200.74 51.73 o 10 7 1 414.67 392.50 66.78 o 11 7 1 372.33 402.80 76.52 o -11 8 1 70.09 129.63 51.25 o -10 8 1 1.27 18.26 38.53 o -9 8 1 5.61 0.12 46.01 o -8 8 1 54.59 29.57 37.04 o -7 8 1 565.09 405.72 61.70 o -6 8 1 1196.89 1104.06 77.27 o -5 8 1 98.39 103.70 23.90 o -4 8 1 708.47 672.22 53.76 o -3 8 1 40.05 57.43 27.15 o -2 8 1 361.01 368.69 38.25 o -1 8 1 465.05 451.51 46.81 o 0 8 1 2442.65 2210.69 115.70 o 1 8 1 918.04 895.85 74.88 o 2 8 1 613.39 583.48 56.46 o 3 8 1 336.77 317.43 51.12 o 4 8 1 2.61 44.24 22.76 o 5 8 1 204.34 235.02 35.90 o 6 8 1 187.33 236.35 40.48 o 7 8 1 308.92 305.19 48.01 o 8 8 1 89.71 86.52 51.69 o 9 8 1 21.82 -21.10 33.85 o 10 8 1 70.54 58.52 41.99 o 11 8 1 0.01 160.96 62.97 o -11 9 1 33.96 52.45 55.23 o -10 9 1 56.57 101.29 48.27 o -9 9 1 366.15 376.96 64.59 o -8 9 1 731.25 641.02 85.07 o -7 9 1 797.16 843.11 116.19 o -6 9 1 538.95 477.02 55.22 o -5 9 1 2.46 11.81 19.78 o -4 9 1 64.31 81.62 25.19 o -3 9 1 1888.25 1731.87 102.54 o -2 9 1 1095.80 1132.19 77.75 o -1 9 1 612.28 523.28 78.38 o 0 9 1 9.63 12.39 22.95 o 1 9 1 1257.19 1159.48 76.72 o 2 9 1 44.88 58.52 25.26 o 3 9 1 43.65 66.10 25.10 o 4 9 1 10.38 2.50 19.31 o 5 9 1 31.89 82.80 27.65 o 6 9 1 346.24 331.98 48.45 o 7 9 1 538.53 442.56 57.68 o 8 9 1 523.26 540.05 97.86 o 9 9 1 421.91 452.50 75.17 o 10 9 1 28.23 59.94 53.56 o -10 10 1 1.84 58.84 56.12 o -9 10 1 49.43 19.81 44.63 o -8 10 1 420.80 340.48 64.70 o -7 10 1 729.60 624.99 115.22 o -6 10 1 1397.27 1488.49 133.42 o -5 10 1 1482.18 1446.91 108.98 o -4 10 1 1126.55 1042.78 77.10 o -3 10 1 483.04 486.85 49.73 o -2 10 1 1957.49 1889.75 129.93 o -1 10 1 497.94 600.90 68.20 o 0 10 1 2832.86 2673.54 188.79 o 1 10 1 346.60 342.97 44.07 o 2 10 1 207.06 234.71 41.92 o 3 10 1 231.06 244.96 42.02 o 4 10 1 190.48 192.66 37.88 o 5 10 1 681.41 629.12 67.02 o 6 10 1 816.69 917.27 86.04 o 7 10 1 614.98 497.38 74.22 o 8 10 1 246.61 216.72 55.89 o 9 10 1 10.60 84.58 53.81 o -9 11 1 34.55 2.04 48.98 o -8 11 1 31.91 121.55 56.08 o -7 11 1 28.30 52.26 37.30 o -6 11 1 184.38 212.32 49.02 o -5 11 1 257.07 316.77 48.16 o -4 11 1 338.04 389.36 54.81 o -3 11 1 143.87 121.03 44.50 o -2 11 1 0.38 -28.39 37.49 o -1 11 1 6.69 -37.65 36.33 o 0 11 1 13.73 -20.63 38.33 o 1 11 1 25.17 -41.07 43.51 o 2 11 1 227.36 210.81 60.85 o 3 11 1 67.39 95.74 34.01 o 4 11 1 231.48 249.22 45.59 o 5 11 1 235.39 300.18 48.85 o 6 11 1 137.06 116.18 66.02 o 7 11 1 14.57 79.12 40.64 o 8 11 1 0.30 51.99 52.82 o 9 11 1 73.09 102.30 117.35 o -8 12 1 48.20 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