#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212706.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_2212706_Fobs loop_ _publ_author_name 'Wang, Shou-Xing' _publ_section_title ; Dichloro{2-[(2-isopropylaminoethylimino)methyl]-4-nitrophenolato}zinc(II) ; _journal_coeditor_code SU2002 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m706 _journal_page_last m707 _journal_volume 63 _journal_year 2007 _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 109.191 _cell_angle_gamma 90.000 _cell_length_a 11.7208 _cell_length_b 11.6745 _cell_length_c 12.3557 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file su2002Isup2.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 208.86 _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 26399.74 26724.82 570.30 o 2 0 0 8732.22 9109.91 183.20 o 3 0 0 6254.67 6589.62 135.29 o 4 0 0 136.73 113.58 5.79 o 5 0 0 10518.85 11130.18 184.54 o 6 0 0 11566.87 12518.46 208.19 o 7 0 0 2430.54 2425.88 48.41 o 8 0 0 147.38 141.20 13.78 o 9 0 0 396.00 398.09 21.67 o 10 0 0 273.89 278.78 31.93 o 11 0 0 247.66 246.91 20.48 o 12 0 0 54.28 73.13 14.07 o 13 0 0 14.87 18.30 20.89 o 14 0 0 114.05 91.41 30.87 o 1 1 0 516.39 567.23 13.64 o 2 1 0 3.08 3.43 1.48 o 3 1 0 703.80 792.26 19.33 o 4 1 0 2608.47 2738.56 34.90 o 5 1 0 3779.37 4137.74 51.72 o 6 1 0 917.74 1045.72 17.38 o 7 1 0 107.44 95.01 5.50 o 8 1 0 18.50 25.56 4.69 o 9 1 0 248.07 257.66 13.08 o 10 1 0 192.36 211.57 12.62 o 11 1 0 225.12 247.03 14.46 o 12 1 0 118.02 153.66 15.61 o 13 1 0 38.21 29.72 16.31 o 14 1 0 128.94 169.28 54.35 o 0 2 0 60.92 114.87 3.96 o 2 2 0 17606.05 18737.69 235.58 o 3 2 0 188.96 154.16 4.33 o 4 2 0 2446.48 2384.09 30.98 o 5 2 0 919.59 876.81 14.47 o 6 2 0 227.94 202.75 6.66 o 7 2 0 1209.37 1273.03 20.91 o 8 2 0 2.04 -0.78 3.76 o 9 2 0 221.95 210.25 10.23 o 10 2 0 102.60 83.36 8.74 o 11 2 0 22.32 15.61 8.60 o 12 2 0 17.80 20.67 9.86 o 13 2 0 69.28 81.77 13.67 o 14 2 0 70.98 57.47 13.91 o 1 3 0 2048.12 2143.47 27.25 o 2 3 0 272.44 272.04 6.57 o 3 3 0 807.29 878.75 13.27 o 4 3 0 747.87 763.92 12.53 o 5 3 0 747.90 721.27 13.58 o 6 3 0 94.73 110.98 5.22 o 7 3 0 497.76 471.90 18.01 o 8 3 0 631.40 667.29 17.67 o 9 3 0 241.82 238.67 12.77 o 10 3 0 1172.05 1217.36 30.13 o 11 3 0 1156.84 1157.60 36.02 o 12 3 0 847.69 867.38 31.85 o 13 3 0 414.90 346.13 27.50 o 14 3 0 85.37 94.24 18.06 o 0 4 0 3117.62 3117.99 54.85 o 1 4 0 655.30 568.59 9.62 o 2 4 0 714.14 740.10 13.66 o 3 4 0 324.03 331.77 12.36 o 4 4 0 105.08 110.75 4.10 o 5 4 0 295.73 269.45 6.93 o 6 4 0 1795.82 1754.23 29.27 o 7 4 0 547.95 542.29 27.38 o 8 4 0 11.56 7.31 4.85 o 9 4 0 210.04 205.09 14.54 o 10 4 0 9.62 4.99 6.19 o 11 4 0 43.34 61.08 9.89 o 12 4 0 1.03 0.22 8.81 o 13 4 0 0.01 3.69 8.44 o 1 5 0 14.28 15.64 2.07 o 2 5 0 63.88 72.80 5.59 o 3 5 0 189.92 187.64 12.88 o 4 5 0 266.77 352.30 10.84 o 5 5 0 28.25 33.87 5.09 o 6 5 0 799.19 792.12 34.27 o 7 5 0 326.02 341.46 14.01 o 8 5 0 32.98 35.30 6.84 o 9 5 0 97.40 107.95 10.42 o 10 5 0 146.36 126.88 11.76 o 11 5 0 38.62 55.53 9.53 o 12 5 0 174.88 192.30 26.80 o 13 5 0 205.88 231.52 20.01 o 0 6 0 24377.47 24967.37 405.73 o 1 6 0 19347.97 19758.38 228.10 o 2 6 0 12908.45 13336.55 172.53 o 3 6 0 1552.64 1394.71 24.37 o 4 6 0 931.01 857.78 17.62 o 5 6 0 2325.71 2067.00 80.77 o 6 6 0 3099.10 2872.88 51.83 o 7 6 0 1354.43 1350.39 30.94 o 8 6 0 652.57 606.42 20.00 o 9 6 0 33.92 29.50 7.74 o 10 6 0 505.90 520.35 38.19 o 11 6 0 51.03 63.91 12.96 o 12 6 0 3.72 3.53 9.13 o 13 6 0 4.26 5.98 9.34 o 1 7 0 2.21 0.49 2.36 o 2 7 0 304.09 298.89 9.84 o 3 7 0 255.45 252.97 11.15 o 4 7 0 842.67 808.91 18.64 o 5 7 0 953.73 800.02 25.39 o 6 7 0 1530.98 1449.50 32.29 o 7 7 0 189.21 174.96 11.81 o 8 7 0 6.63 8.54 6.49 o 9 7 0 3.19 3.14 6.11 o 10 7 0 26.26 33.02 9.15 o 11 7 0 154.27 156.45 15.75 o 12 7 0 73.81 82.03 11.52 o 0 8 0 6220.81 6438.49 113.10 o 1 8 0 2317.78 2276.45 36.96 o 2 8 0 3125.12 2797.52 100.36 o 3 8 0 527.75 513.09 14.15 o 4 8 0 1296.80 1193.14 31.05 o 5 8 0 860.60 809.18 26.55 o 6 8 0 352.96 292.06 17.46 o 7 8 0 206.91 215.36 13.53 o 8 8 0 65.96 62.41 9.15 o 9 8 0 60.79 60.08 9.91 o 10 8 0 3.11 1.80 7.65 o 11 8 0 177.04 156.04 14.81 o 12 8 0 0.05 -10.88 10.04 o 1 9 0 333.34 344.34 11.77 o 2 9 0 319.85 319.88 11.90 o 3 9 0 146.05 161.79 9.13 o 4 9 0 106.37 127.17 10.09 o 5 9 0 509.96 473.47 17.44 o 6 9 0 194.40 184.31 12.95 o 7 9 0 106.40 90.06 10.47 o 8 9 0 340.70 303.66 16.97 o 9 9 0 345.91 344.27 18.70 o 10 9 0 475.28 451.81 28.81 o 11 9 0 264.08 273.88 18.89 o 0 10 0 168.86 178.86 16.99 o 1 10 0 389.87 340.43 20.41 o 2 10 0 71.33 88.24 9.15 o 3 10 0 197.92 204.09 12.46 o 4 10 0 43.40 40.99 11.33 o 5 10 0 2.25 7.84 6.43 o 6 10 0 439.43 426.77 30.53 o 7 10 0 232.17 230.63 15.44 o 8 10 0 12.26 20.02 8.48 o 9 10 0 2.71 0.55 8.04 o 10 10 0 36.84 47.95 11.05 o 1 11 0 47.61 60.96 8.66 o 2 11 0 58.31 65.96 10.91 o 3 11 0 62.02 54.99 10.13 o 4 11 0 36.09 40.97 11.00 o 5 11 0 4.09 1.54 6.39 o 6 11 0 58.10 70.94 19.34 o 7 11 0 114.32 111.80 12.16 o 8 11 0 18.87 23.80 9.02 o 9 11 0 67.14 74.72 12.10 o 0 12 0 2581.47 2636.60 75.53 o 1 12 0 2239.83 2170.07 46.67 o 2 12 0 343.45 356.92 28.99 o 3 12 0 212.41 207.14 17.34 o 4 12 0 304.26 300.67 20.50 o 5 12 0 599.64 579.12 26.47 o 6 12 0 690.23 665.47 24.35 o 7 12 0 162.57 159.12 15.55 o 8 12 0 89.67 88.84 12.59 o 1 13 0 146.57 163.63 16.98 o 2 13 0 100.52 81.11 13.48 o 3 13 0 5.88 8.62 9.79 o 4 13 0 275.32 291.56 21.58 o 5 13 0 536.30 534.80 54.40 o 6 13 0 240.79 266.32 21.71 o 7 13 0 6.03 6.38 21.12 o 0 14 0 475.13 464.41 48.11 o 1 14 0 690.34 729.89 42.59 o 2 14 0 507.99 548.54 28.86 o 3 14 0 445.99 419.66 26.31 o 4 14 0 259.64 305.00 33.51 o 5 14 0 50.72 60.86 21.72 o 2 15 0 41.65 25.93 16.73 o -14 1 1 22.92 30.06 17.53 o -13 1 1 10.27 1.58 9.03 o -12 1 1 481.51 486.92 22.80 o -11 1 1 539.45 497.74 18.41 o -10 1 1 1093.72 1127.41 25.12 o -9 1 1 841.11 829.51 19.11 o -8 1 1 506.47 523.46 18.98 o -7 1 1 2148.75 2238.63 39.91 o -6 1 1 2748.28 2759.88 40.55 o -5 1 1 7610.67 7821.16 101.75 o -4 1 1 8955.51 9709.28 113.31 o -3 1 1 15843.08 17354.29 198.56 o -2 1 1 3493.03 3644.83 43.39 o -1 1 1 152.79 171.18 3.47 o 0 1 1 79.75 91.37 3.38 o 1 1 1 2965.35 3125.94 40.80 o 2 1 1 6058.83 6709.55 95.61 o 3 1 1 1816.04 1804.95 23.66 o 4 1 1 2914.31 2896.96 36.96 o 5 1 1 7647.91 7743.59 92.72 o 6 1 1 13086.54 13601.65 159.80 o 7 1 1 2971.75 2916.90 40.10 o 8 1 1 1342.11 1319.83 25.23 o 9 1 1 924.06 892.34 23.53 o 10 1 1 1288.50 1365.37 36.50 o 11 1 1 703.50 693.36 22.54 o 12 1 1 728.37 815.50 31.22 o 13 1 1 313.02 328.91 22.71 o -14 2 1 2.51 0.46 9.62 o -13 2 1 48.90 61.68 16.07 o -12 2 1 28.87 22.97 9.43 o -11 2 1 15.48 23.41 8.80 o -10 2 1 63.57 76.19 7.52 o -9 2 1 77.92 85.71 7.12 o -8 2 1 1917.53 1983.07 33.56 o -7 2 1 2636.42 2574.56 39.77 o -6 2 1 3783.02 3722.44 52.40 o -5 2 1 8056.50 8410.86 99.85 o -4 2 1 2014.17 1847.68 27.02 o -3 2 1 287.38 398.46 8.38 o -2 2 1 21145.62 22179.82 275.84 o -1 2 1 1503.65 1622.98 20.49 o 0 2 1 8169.60 9012.97 103.84 o 1 2 1 12370.47 12932.70 148.66 o 2 2 1 873.41 803.91 19.48 o 3 2 1 101.97 109.18 5.01 o 4 2 1 513.92 514.64 12.06 o 5 2 1 163.85 143.74 5.51 o 6 2 1 2557.39 2634.12 35.93 o 7 2 1 1321.26 1201.90 23.02 o 8 2 1 436.61 447.01 15.83 o 9 2 1 0.42 -3.15 4.21 o 10 2 1 120.92 115.63 12.81 o 11 2 1 7.79 0.92 7.66 o 12 2 1 184.80 188.22 25.54 o 13 2 1 44.46 44.65 12.72 o -14 3 1 0.13 9.92 11.78 o -13 3 1 0.57 -3.38 10.77 o -12 3 1 8.68 21.72 11.35 o -11 3 1 40.63 33.56 8.07 o -10 3 1 258.70 253.02 13.95 o -9 3 1 65.74 72.35 8.21 o -8 3 1 146.83 154.65 8.43 o -7 3 1 57.52 48.65 7.14 o -6 3 1 187.11 203.06 13.83 o -5 3 1 1498.02 1458.14 21.46 o -4 3 1 3.05 4.25 1.94 o -3 3 1 281.97 281.92 6.14 o -2 3 1 295.87 330.70 7.88 o -1 3 1 58.35 52.36 4.20 o 0 3 1 8375.64 8792.16 102.36 o 1 3 1 1104.32 1171.94 16.07 o 2 3 1 65.48 74.66 3.94 o 3 3 1 556.16 496.71 11.06 o 4 3 1 100.25 128.73 10.24 o 5 3 1 194.09 204.93 7.52 o 6 3 1 31.24 37.60 5.70 o 7 3 1 0.17 2.93 3.81 o 8 3 1 1329.04 1292.23 29.31 o 9 3 1 51.14 41.36 7.34 o 10 3 1 24.34 31.87 9.26 o 11 3 1 79.92 67.91 11.80 o 12 3 1 11.32 6.61 14.34 o 13 3 1 1.06 -10.33 9.48 o -14 4 1 9.68 10.18 9.55 o -13 4 1 100.79 129.06 15.95 o -12 4 1 73.22 62.45 11.93 o -11 4 1 10.30 10.26 7.01 o -10 4 1 19.79 29.25 7.25 o -9 4 1 196.43 219.93 18.10 o -8 4 1 1662.88 1581.79 33.67 o -7 4 1 6413.77 6526.27 89.67 o -6 4 1 12966.15 12887.09 168.06 o -5 4 1 1731.73 1620.72 23.66 o -4 4 1 2632.55 2541.91 36.52 o -3 4 1 349.58 327.99 7.99 o -2 4 1 1432.60 1378.51 19.33 o -1 4 1 10441.11 11109.50 141.24 o 0 4 1 16526.27 17133.65 196.87 o 1 4 1 584.52 477.20 10.38 o 2 4 1 929.37 880.76 17.24 o 3 4 1 3277.01 3576.19 50.69 o 4 4 1 858.17 814.21 15.39 o 5 4 1 1430.52 1483.99 25.02 o 6 4 1 2532.84 2487.50 55.44 o 7 4 1 1768.77 1702.92 35.22 o 8 4 1 159.60 167.31 22.65 o 9 4 1 50.97 38.29 8.52 o 10 4 1 64.37 68.29 10.52 o 11 4 1 2.71 2.80 10.18 o 12 4 1 115.81 117.80 18.10 o 13 4 1 0.58 29.59 10.74 o -13 5 1 41.47 28.22 10.81 o -12 5 1 249.94 250.94 16.75 o -11 5 1 608.68 659.96 23.29 o -10 5 1 1547.38 1504.99 41.71 o -9 5 1 1068.09 991.13 30.06 o -8 5 1 188.23 184.43 11.62 o -7 5 1 275.59 252.27 12.52 o -6 5 1 1863.55 1793.45 35.30 o -5 5 1 1746.47 1659.98 27.97 o -4 5 1 4549.82 4476.09 56.03 o -3 5 1 3336.73 3400.86 43.50 o -2 5 1 31.67 46.49 3.33 o -1 5 1 347.63 372.96 8.90 o 0 5 1 24.96 25.37 2.64 o 1 5 1 7.44 15.62 2.12 o 2 5 1 4.95 16.00 2.88 o 3 5 1 15.95 27.24 3.35 o 4 5 1 682.81 595.41 17.02 o 5 5 1 2474.39 2377.37 49.77 o 6 5 1 2246.50 2019.09 46.44 o 7 5 1 862.92 871.10 38.20 o 8 5 1 806.83 816.31 23.40 o 9 5 1 670.24 654.13 21.62 o 10 5 1 254.15 273.37 15.94 o 11 5 1 595.11 670.79 28.76 o 12 5 1 385.29 427.25 38.90 o 13 5 1 75.27 88.43 15.21 o -13 6 1 26.78 46.96 12.13 o -12 6 1 10.22 11.94 7.92 o -11 6 1 82.66 81.26 10.96 o -10 6 1 17.90 22.29 7.62 o -9 6 1 148.40 135.04 11.58 o -8 6 1 214.61 212.49 17.84 o -7 6 1 25.29 20.72 5.87 o -6 6 1 0.51 -5.13 4.02 o -5 6 1 68.58 70.64 6.41 o -4 6 1 687.83 709.71 15.72 o -3 6 1 678.99 670.31 14.87 o -2 6 1 302.25 293.94 7.63 o -1 6 1 224.32 214.32 6.63 o 0 6 1 8.17 9.65 2.71 o 1 6 1 1310.39 1316.61 21.45 o 2 6 1 531.34 595.09 13.64 o 3 6 1 5.28 5.07 3.02 o 4 6 1 37.81 28.61 5.54 o 5 6 1 41.68 29.65 6.04 o 6 6 1 99.29 101.40 10.77 o 7 6 1 56.72 56.86 8.04 o 8 6 1 37.76 35.92 7.65 o 9 6 1 17.16 19.10 6.91 o 10 6 1 119.17 111.47 11.91 o 11 6 1 35.93 25.61 8.68 o 12 6 1 2.09 6.61 9.45 o -13 7 1 43.53 31.56 16.75 o -12 7 1 80.75 95.82 20.16 o -11 7 1 155.85 166.24 14.41 o -10 7 1 471.75 532.51 30.61 o -9 7 1 308.13 309.40 18.03 o -8 7 1 684.70 630.84 20.70 o -7 7 1 473.79 488.76 17.40 o -6 7 1 768.18 717.14 23.45 o -5 7 1 5639.97 5326.33 85.84 o -4 7 1 5960.11 5804.46 118.27 o -3 7 1 2339.62 2324.49 40.60 o -2 7 1 908.90 851.46 15.18 o -1 7 1 26.92 22.82 3.30 o 0 7 1 132.79 127.89 5.77 o 1 7 1 0.65 2.53 2.38 o 2 7 1 9.30 16.29 3.79 o 3 7 1 1645.01 1595.48 38.18 o 4 7 1 2501.77 2325.37 43.49 o 5 7 1 2871.88 2649.96 49.14 o 6 7 1 4492.25 4193.13 83.06 o 7 7 1 2676.99 2497.88 49.11 o 8 7 1 1639.23 1616.38 37.46 o 9 7 1 405.62 421.32 19.22 o 10 7 1 264.72 287.89 17.57 o 11 7 1 622.86 652.83 25.01 o 12 7 1 395.02 407.91 26.17 o -12 8 1 105.64 116.70 13.95 o -11 8 1 5.57 9.60 8.18 o -10 8 1 41.94 31.93 8.89 o -9 8 1 46.21 35.52 8.41 o -8 8 1 67.31 64.11 9.08 o -7 8 1 917.26 912.02 25.30 o -6 8 1 1052.82 944.36 25.16 o -5 8 1 381.66 368.74 14.57 o -4 8 1 270.20 296.52 11.08 o -3 8 1 753.65 725.78 17.22 o -2 8 1 796.43 762.91 17.51 o -1 8 1 3383.00 3233.91 79.31 o 0 8 1 4345.46 4266.46 86.13 o 1 8 1 4633.73 4606.81 66.38 o 2 8 1 1251.31 1292.81 24.71 o 3 8 1 121.16 144.58 9.91 o 4 8 1 175.55 166.48 11.03 o 5 8 1 694.49 651.84 20.52 o 6 8 1 886.95 828.21 23.98 o 7 8 1 479.34 479.12 19.54 o 8 8 1 2.21 6.45 6.86 o 9 8 1 106.80 90.08 11.43 o 10 8 1 1.59 -3.00 7.81 o 11 8 1 7.61 9.18 11.22 o -11 9 1 3.07 1.71 8.78 o -10 9 1 10.39 8.94 8.30 o -9 9 1 60.09 56.44 10.11 o -8 9 1 377.04 356.92 17.87 o -7 9 1 632.66 607.98 22.90 o -6 9 1 135.79 120.76 14.89 o -5 9 1 25.28 25.94 6.49 o -4 9 1 85.22 79.77 8.57 o -3 9 1 509.61 508.61 14.85 o -2 9 1 3100.04 3055.70 48.25 o -1 9 1 629.42 647.67 19.18 o 0 9 1 0.28 -6.32 5.54 o 1 9 1 515.85 505.26 14.39 o 2 9 1 11.49 10.49 4.42 o 3 9 1 0.72 0.73 4.85 o 4 9 1 36.83 30.11 6.99 o 5 9 1 11.43 5.82 5.85 o 6 9 1 129.69 117.46 11.18 o 7 9 1 126.77 120.83 11.71 o 8 9 1 218.89 208.53 15.81 o 9 9 1 164.62 163.06 17.22 o 10 9 1 297.08 273.79 18.21 o 11 9 1 1.61 9.85 14.07 o -11 10 1 3.35 5.42 13.17 o -10 10 1 30.06 31.46 10.02 o -9 10 1 248.29 234.84 22.57 o -8 10 1 656.12 630.32 27.42 o -7 10 1 1033.52 977.15 39.39 o -6 10 1 1484.21 1402.18 47.21 o -5 10 1 1642.86 1576.68 36.11 o -4 10 1 1181.90 1086.25 31.03 o -3 10 1 259.58 248.47 11.61 o -2 10 1 835.40 866.11 23.92 o -1 10 1 2448.58 2420.80 47.27 o 0 10 1 1699.51 1705.85 36.84 o 1 10 1 359.65 340.59 15.68 o 2 10 1 325.02 312.16 22.40 o 3 10 1 176.89 166.51 11.83 o 4 10 1 190.79 171.26 26.70 o 5 10 1 293.65 281.41 15.57 o 6 10 1 501.72 487.34 25.73 o 7 10 1 486.78 485.80 20.38 o 8 10 1 343.45 338.92 18.89 o 9 10 1 52.04 40.58 10.41 o 10 10 1 4.10 4.06 9.01 o -10 11 1 260.02 220.88 25.85 o -9 11 1 114.49 105.00 13.16 o -8 11 1 66.25 67.82 11.01 o -7 11 1 90.40 93.52 12.20 o -6 11 1 174.64 175.06 13.81 o -5 11 1 158.42 156.94 14.45 o -4 11 1 345.30 343.57 20.18 o -3 11 1 28.25 31.90 9.45 o -2 11 1 51.52 59.17 8.57 o -1 11 1 2.80 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