#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/43/2214360.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_2214360_Fobs loop_ _publ_author_name 'Lin, Kun-Hua' 'Zhang, Fei-Fei' 'Yu, Zhe-Yin' 'Min, Shao' _publ_section_title ; Bis[4-(dimethylamino)pyridine-\kN]bis(salicylato-\kO)zinc(II) ; _journal_coeditor_code OM2121 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1930 _journal_volume 63 _journal_year 2007 _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 93.583 _cell_angle_gamma 90.000 _cell_length_a 19.9610 _cell_length_b 7.5009 _cell_length_c 18.4880 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file om2121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070329a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.88 _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 4 0 0 7516.86 6660.46 65.43 o 6 0 0 719.25 652.32 15.06 o 8 0 0 4549.35 4577.96 55.31 o 10 0 0 11410.23 12075.49 124.19 o 12 0 0 17763.68 18436.27 182.65 o 14 0 0 2410.93 2382.43 44.71 o 16 0 0 551.56 493.21 27.84 o 18 0 0 325.97 312.40 38.17 o 20 0 0 1065.74 1025.78 55.59 o 22 0 0 35.16 47.25 25.57 o 1 1 0 1416.02 1611.51 20.11 o 3 1 0 5245.97 5121.37 43.41 o 5 1 0 1133.69 1308.47 12.53 o 7 1 0 28.51 23.74 3.32 o 9 1 0 1652.61 1649.00 21.31 o 11 1 0 2877.50 3029.73 47.02 o 13 1 0 118.81 119.41 11.94 o 15 1 0 730.77 722.09 19.55 o 17 1 0 436.23 412.15 19.30 o 19 1 0 96.64 81.37 13.02 o 21 1 0 177.03 192.41 23.58 o 23 1 0 119.39 137.73 23.57 o 0 2 0 5902.24 5205.59 76.25 o 2 2 0 837.96 830.03 22.79 o 4 2 0 9088.62 9172.01 75.50 o 6 2 0 2021.79 2282.03 24.08 o 8 2 0 5650.26 5747.87 41.26 o 10 2 0 2171.75 2234.28 25.71 o 12 2 0 1367.01 1450.37 45.24 o 14 2 0 953.30 993.82 25.19 o 16 2 0 2366.03 2296.19 41.46 o 18 2 0 697.48 650.50 32.94 o 20 2 0 181.08 192.35 17.83 o 22 2 0 11.63 -7.86 15.78 o 1 3 0 98.08 59.82 6.33 o 3 3 0 2255.19 2700.98 30.08 o 5 3 0 6212.80 6518.46 82.09 o 7 3 0 717.16 699.53 15.93 o 9 3 0 59.76 50.79 9.19 o 11 3 0 178.53 212.29 12.72 o 13 3 0 21.53 20.69 10.04 o 15 3 0 1019.84 900.31 31.36 o 17 3 0 239.30 257.77 17.89 o 19 3 0 30.27 52.60 19.55 o 21 3 0 2.09 20.98 23.63 o 0 4 0 2107.89 2005.22 46.88 o 2 4 0 862.17 947.89 18.10 o 4 4 0 6.52 1.52 3.03 o 6 4 0 677.96 594.39 16.80 o 8 4 0 1012.80 1084.43 22.92 o 10 4 0 315.65 355.86 16.12 o 12 4 0 394.51 334.07 26.26 o 14 4 0 36.65 18.58 12.17 o 16 4 0 282.45 288.30 23.82 o 18 4 0 543.30 487.89 31.43 o 20 4 0 40.38 35.47 18.95 o 1 5 0 2645.27 2778.95 50.37 o 3 5 0 1626.27 1435.13 25.27 o 5 5 0 1278.84 1281.99 26.76 o 7 5 0 43.63 43.96 12.92 o 9 5 0 1021.01 1059.58 34.72 o 11 5 0 805.86 727.25 30.55 o 13 5 0 564.79 540.57 29.43 o 15 5 0 810.69 706.60 34.74 o 17 5 0 51.92 49.49 17.41 o 19 5 0 88.78 130.77 23.06 o 0 6 0 2800.38 2656.83 47.79 o 2 6 0 1875.53 1850.40 40.82 o 4 6 0 1240.14 1261.53 43.16 o 6 6 0 1896.30 2004.45 37.49 o 8 6 0 855.89 900.21 38.36 o 10 6 0 848.55 824.27 47.39 o 12 6 0 663.49 657.91 32.85 o 14 6 0 279.83 277.68 25.58 o 16 6 0 104.04 76.24 22.33 o 1 7 0 322.80 298.90 28.91 o 3 7 0 79.12 47.07 11.81 o 5 7 0 143.83 163.66 15.67 o 7 7 0 223.22 255.84 22.06 o 9 7 0 149.60 160.80 37.80 o 11 7 0 87.97 83.25 18.53 o 13 7 0 199.85 176.67 23.58 o 2 8 0 207.16 142.59 29.56 o 6 8 0 34.30 42.51 15.98 o 8 8 0 19.35 15.19 18.95 o 10 8 0 7.85 2.92 15.12 o -23 1 1 207.64 223.99 37.15 o -21 1 1 37.94 34.37 17.51 o -19 1 1 8.13 5.13 12.42 o -17 1 1 48.39 52.72 11.49 o -15 1 1 425.70 433.37 26.99 o -13 1 1 123.36 146.31 8.60 o -11 1 1 4.12 3.26 4.25 o -9 1 1 9426.50 10042.38 74.22 o -7 1 1 4374.09 4209.02 42.15 o -5 1 1 2983.48 3281.52 33.73 o -3 1 1 67247.95 68132.75 496.27 o -1 1 1 446.21 623.41 10.68 o 1 1 1 9568.67 9276.17 68.17 o 3 1 1 13205.71 13579.75 79.21 o 5 1 1 543.04 531.00 7.85 o 7 1 1 2711.96 2962.08 27.80 o 9 1 1 4290.12 4211.50 38.40 o 11 1 1 2618.85 2486.44 29.19 o 13 1 1 390.20 369.34 12.47 o 15 1 1 76.10 71.83 8.31 o 17 1 1 53.41 55.63 19.69 o 19 1 1 27.21 21.34 11.11 o 21 1 1 77.98 108.21 16.12 o 23 1 1 31.64 35.55 19.85 o -22 2 1 161.94 192.91 19.57 o -20 2 1 163.64 195.68 18.13 o -18 2 1 339.59 373.88 20.41 o -16 2 1 18.24 49.14 10.96 o -14 2 1 367.90 411.77 17.90 o -12 2 1 2355.66 2375.54 42.22 o -10 2 1 1431.66 1402.70 19.74 o -8 2 1 6613.92 6776.16 54.55 o -6 2 1 13012.81 13430.35 101.36 o -4 2 1 17186.29 17296.26 119.71 o -2 2 1 735.17 831.53 13.89 o 0 2 1 53.06 28.76 3.69 o 2 2 1 6845.90 6545.95 41.89 o 4 2 1 2112.87 2184.94 20.49 o 6 2 1 13366.07 13830.47 84.35 o 8 2 1 5756.44 5982.00 43.29 o 10 2 1 20.94 68.48 5.66 o 12 2 1 3281.13 3176.35 44.87 o 14 2 1 1708.06 1602.87 31.85 o 16 2 1 2010.41 2012.08 38.40 o 18 2 1 650.02 607.20 24.08 o 20 2 1 245.75 251.87 23.86 o 22 2 1 150.70 168.57 23.74 o -21 3 1 434.49 407.56 31.09 o -19 3 1 1186.15 1110.87 44.47 o -17 3 1 1528.24 1583.71 37.07 o -15 3 1 3118.15 3021.87 48.86 o -13 3 1 537.17 576.85 20.29 o -11 3 1 986.96 984.39 23.87 o -9 3 1 4640.63 4392.67 42.34 o -7 3 1 20035.74 20411.88 139.82 o -5 3 1 16103.16 16657.13 133.50 o -3 3 1 6221.06 5944.12 53.42 o -1 3 1 346.54 221.63 7.85 o 1 3 1 134.18 140.23 8.80 o 3 3 1 121.31 79.22 7.87 o 5 3 1 8978.42 8530.03 81.71 o 7 3 1 4080.08 3921.44 32.02 o 9 3 1 4707.26 4681.11 45.12 o 11 3 1 1386.39 1313.69 27.09 o 13 3 1 668.81 595.41 20.26 o 15 3 1 274.38 273.84 16.33 o 17 3 1 138.46 136.31 19.68 o 19 3 1 781.03 757.63 35.72 o 21 3 1 383.83 366.07 29.70 o -20 4 1 21.55 25.63 18.23 o -18 4 1 89.74 90.59 19.22 o -16 4 1 190.68 219.75 23.20 o -14 4 1 515.95 468.77 21.21 o -12 4 1 662.81 670.50 27.31 o -10 4 1 333.83 318.39 28.42 o -8 4 1 1209.10 1006.27 25.56 o -6 4 1 1149.35 934.17 20.45 o -4 4 1 1498.32 1328.50 27.09 o -2 4 1 3696.54 3922.80 42.27 o 0 4 1 943.97 1066.47 19.07 o 2 4 1 2530.55 2549.44 28.91 o 4 4 1 5860.95 6032.45 44.30 o 6 4 1 9682.61 9617.11 121.89 o 8 4 1 3372.61 3389.81 44.80 o 10 4 1 902.91 934.73 31.37 o 12 4 1 499.41 480.22 30.11 o 14 4 1 193.62 218.30 20.87 o 16 4 1 385.61 389.27 26.80 o 18 4 1 388.74 393.00 29.12 o 20 4 1 170.27 187.54 28.68 o -19 5 1 38.80 41.26 18.54 o -17 5 1 29.02 31.61 17.10 o -15 5 1 81.31 82.39 17.62 o -13 5 1 21.44 24.25 13.91 o -11 5 1 267.97 208.25 36.14 o -9 5 1 603.76 572.29 26.37 o -7 5 1 16.06 -0.16 6.01 o -5 5 1 396.05 360.02 14.77 o -3 5 1 74.10 84.30 7.81 o -1 5 1 392.49 434.75 14.44 o 1 5 1 1226.19 1351.93 21.29 o 3 5 1 2107.50 2088.12 28.20 o 5 5 1 393.92 330.04 15.11 o 7 5 1 436.17 438.07 17.01 o 9 5 1 292.48 299.54 20.44 o 11 5 1 37.08 35.43 13.10 o 13 5 1 24.10 31.60 13.82 o 15 5 1 95.18 88.00 18.75 o 17 5 1 0.47 16.76 15.95 o 19 5 1 78.77 57.55 19.60 o -16 6 1 19.62 1.51 16.35 o -14 6 1 0.32 10.70 22.93 o -12 6 1 0.06 0.78 13.16 o -10 6 1 261.10 183.25 20.12 o -8 6 1 38.82 2.91 18.67 o -6 6 1 37.37 35.27 9.45 o -4 6 1 569.41 539.85 19.37 o -2 6 1 55.70 62.93 18.90 o 0 6 1 2.06 -7.34 5.37 o 2 6 1 303.11 332.87 15.18 o 4 6 1 0.34 -10.61 7.07 o 6 6 1 93.85 106.90 16.63 o 8 6 1 73.46 40.31 14.00 o 10 6 1 54.41 47.72 25.02 o 12 6 1 83.65 93.48 18.90 o 14 6 1 16.31 6.73 14.32 o 16 6 1 3.92 9.07 15.75 o -13 7 1 18.03 9.65 15.96 o -11 7 1 239.79 258.19 50.17 o -9 7 1 376.93 349.80 43.96 o -7 7 1 299.13 253.92 23.95 o -5 7 1 6.44 13.26 17.70 o -3 7 1 531.81 524.63 21.83 o -1 7 1 7.35 12.60 15.38 o 1 7 1 1981.56 1982.21 48.98 o 3 7 1 2918.66 2930.62 48.58 o 5 7 1 452.59 444.09 21.96 o 7 7 1 82.84 81.77 16.57 o 9 7 1 160.49 147.46 20.17 o 11 7 1 139.10 137.55 22.11 o 13 7 1 167.16 160.22 23.41 o -10 8 1 3.28 11.53 16.24 o -8 8 1 41.77 41.13 16.54 o -6 8 1 215.96 212.73 31.97 o -2 8 1 64.95 70.88 25.48 o 0 8 1 24.98 16.03 23.16 o 2 8 1 42.47 29.74 23.72 o 4 8 1 258.22 274.76 24.09 o 6 8 1 171.64 166.28 21.23 o 8 8 1 165.56 175.02 22.63 o 10 8 1 66.30 81.07 20.27 o -22 0 2 101.61 112.11 31.60 o -20 0 2 322.20 405.46 39.66 o -18 0 2 588.35 627.55 41.32 o -16 0 2 214.94 262.36 17.55 o -14 0 2 1517.78 1485.11 42.20 o -12 0 2 5765.13 5467.84 71.27 o -10 0 2 7430.11 7109.52 81.87 o -8 0 2 10240.02 10295.85 192.30 o -6 0 2 9382.56 8908.34 132.03 o -4 0 2 5149.95 5934.69 62.22 o -2 0 2 12590.81 13121.74 94.80 o 0 0 2 27119.08 28193.88 261.27 o 2 0 2 4913.08 5458.24 96.13 o 4 0 2 93563.44 91494.65 1161.10 o 6 0 2 6031.42 6021.73 64.80 o 8 0 2 9172.23 8269.85 87.95 o 10 0 2 4494.53 4075.43 54.99 o 12 0 2 4058.67 4334.86 60.88 o 14 0 2 2852.78 2996.63 69.91 o 16 0 2 798.76 799.27 28.15 o 18 0 2 847.38 948.59 33.52 o 20 0 2 98.14 61.43 24.37 o 22 0 2 73.88 39.75 25.39 o -23 1 2 84.62 95.34 22.48 o -21 1 2 204.81 146.29 21.70 o -19 1 2 343.71 328.31 21.00 o -17 1 2 179.08 199.95 15.25 o -15 1 2 1699.42 1820.71 34.45 o -13 1 2 3124.89 3221.94 36.58 o -11 1 2 10899.29 10569.61 80.59 o -9 1 2 54.90 108.29 6.22 o -7 1 2 1621.45 1520.04 17.97 o -5 1 2 15184.22 16543.73 108.27 o -3 1 2 78815.77 76229.48 562.01 o -1 1 2 29793.63 30880.85 256.91 o 1 1 2 19436.52 20602.47 151.13 o 3 1 2 3663.10 3609.08 29.28 o 5 1 2 62.94 112.43 6.43 o 7 1 2 3921.07 3431.27 31.17 o 9 1 2 17467.60 17290.06 118.05 o 11 1 2 1836.87 1890.61 33.57 o 13 1 2 3384.71 3569.45 41.39 o 15 1 2 808.70 803.17 19.04 o 17 1 2 1376.51 1464.48 33.05 o 19 1 2 14.62 6.60 10.44 o 21 1 2 235.03 266.88 24.45 o 23 1 2 1.16 -0.28 27.70 o -22 2 2 5.91 -2.65 13.10 o -20 2 2 13.03 10.23 12.39 o -18 2 2 63.48 85.01 13.77 o -16 2 2 347.03 350.38 19.25 o -14 2 2 1854.24 1842.49 34.93 o -12 2 2 2269.50 2070.82 34.80 o -10 2 2 4790.55 4624.84 42.47 o -8 2 2 42.37 46.24 8.09 o -6 2 2 358.07 370.64 8.39 o -4 2 2 16755.78 17079.13 169.39 o -2 2 2 3088.83 2973.90 28.81 o 0 2 2 13391.94 13774.60 91.36 o 2 2 2 665.76 732.46 12.69 o 4 2 2 1708.27 1847.13 17.23 o 6 2 2 115.65 63.43 6.80 o 8 2 2 3122.89 3242.40 38.26 o 10 2 2 774.96 793.10 21.48 o 12 2 2 5.46 12.60 9.98 o 14 2 2 6.59 0.25 7.42 o 16 2 2 278.90 277.57 23.86 o 18 2 2 174.03 155.27 15.47 o 20 2 2 461.77 496.52 30.04 o 22 2 2 195.69 223.31 52.81 o -21 3 2 8.44 12.90 16.42 o -19 3 2 49.13 40.36 13.92 o -17 3 2 172.76 176.87 16.54 o -15 3 2 5.79 10.43 9.64 o -13 3 2 360.56 331.86 17.03 o -11 3 2 148.42 201.06 28.09 o -9 3 2 1078.57 1160.74 29.98 o -7 3 2 133.84 189.10 11.06 o -5 3 2 1552.64 2004.98 36.08 o -3 3 2 3999.94 4402.27 50.25 o -1 3 2 249.27 260.03 9.05 o 1 3 2 425.69 389.00 8.91 o 3 3 2 54.04 58.31 6.35 o 5 3 2 57.56 50.13 5.06 o 7 3 2 14.26 17.07 8.06 o 9 3 2 933.06 1058.69 15.35 o 11 3 2 2.50 14.94 12.80 o 13 3 2 0.09 -5.28 6.81 o 15 3 2 55.25 58.66 15.33 o 17 3 2 23.32 15.55 17.19 o 19 3 2 122.44 152.76 22.13 o 21 3 2 5.64 13.03 16.46 o -20 4 2 2.17 12.90 16.40 o -18 4 2 1010.80 857.96 62.40 o -16 4 2 916.87 833.02 36.64 o -14 4 2 809.87 786.81 29.79 o -12 4 2 750.25 750.35 37.16 o -10 4 2 1065.71 1042.32 30.87 o -8 4 2 1730.83 1681.18 38.64 o -6 4 2 3340.57 3324.46 41.71 o -4 4 2 1982.58 1982.81 26.36 o -2 4 2 1577.34 1502.66 22.97 o 0 4 2 43.63 39.84 9.28 o 2 4 2 5317.19 5433.03 46.09 o 4 4 2 5.33 27.47 5.40 o 6 4 2 5.28 0.48 4.05 o 8 4 2 32.18 25.46 7.04 o 10 4 2 293.09 245.29 13.56 o 12 4 2 637.63 689.66 29.45 o 14 4 2 37.19 -7.09 16.12 o 16 4 2 170.49 127.23 20.09 o 18 4 2 20.42 60.54 26.27 o 20 4 2 28.91 42.75 18.41 o -19 5 2 93.26 62.03 31.46 o -17 5 2 68.28 34.85 16.97 o -15 5 2 77.79 51.12 15.72 o -13 5 2 65.05 47.09 18.44 o -11 5 2 817.23 793.47 49.89 o -9 5 2 1212.77 1223.46 36.49 o -7 5 2 255.11 237.28 17.36 o -5 5 2 399.65 378.38 18.44 o -3 5 2 1186.11 1239.38 30.84 o -1 5 2 3126.20 3004.03 38.51 o 1 5 2 2868.52 2671.57 31.72 o 3 5 2 3843.37 4216.94 37.50 o 5 5 2 1992.16 2109.36 35.69 o 7 5 2 644.05 629.86 27.23 o 9 5 2 1563.03 1470.62 56.61 o 11 5 2 151.76 158.45 18.77 o 13 5 2 389.67 311.68 28.91 o 15 5 2 736.10 731.39 34.92 o 17 5 2 272.93 325.68 27.97 o 19 5 2 115.05 91.06 21.85 o -16 6 2 27.45 13.08 16.05 o -14 6 2 186.08 218.32 24.06 o -12 6 2 544.88 533.84 30.07 o -10 6 2 269.27 268.77 22.08 o -8 6 2 638.61 648.42 41.00 o -6 6 2 1026.09 1016.10 33.73 o -4 6 2 20.90 25.96 22.79 o -2 6 2 3644.17 3657.66 59.78 o 0 6 2 5270.62 5169.92 52.35 o 2 6 2 2937.83 2811.16 44.01 o 4 6 2 1092.26 1206.53 28.96 o 6 6 2 838.43 910.46 26.28 o 8 6 2 186.55 198.00 25.29 o 10 6 2 400.09 416.74 26.50 o 12 6 2 1150.87 974.18 39.11 o 14 6 2 477.44 440.35 37.39 o 16 6 2 109.38 97.40 20.66 o -13 7 2 127.79 156.15 23.03 o -11 7 2 100.36 67.35 17.85 o -9 7 2 426.10 394.15 26.32 o -7 7 2 160.55 213.78 20.57 o -5 7 2 625.02 751.93 31.10 o -3 7 2 124.23 114.24 23.63 o -1 7 2 331.96 297.14 33.36 o 1 7 2 327.89 249.55 20.76 o 3 7 2 272.81 276.21 22.80 o 5 7 2 233.44 240.34 17.50 o 7 7 2 70.73 70.63 16.59 o 9 7 2 17.44 27.73 22.98 o 11 7 2 135.46 121.93 20.35 o 13 7 2 78.88 93.41 21.52 o -10 8 2 66.26 76.64 25.90 o -8 8 2 11.96 14.36 23.16 o -6 8 2 0.66 15.01 20.01 o -2 8 2 4.02 -23.53 19.09 o 0 8 2 63.10 57.26 26.04 o 2 8 2 47.51 52.08 17.22 o 4 8 2 1.27 -6.67 14.28 o 6 8 2 37.94 53.43 17.19 o 8 8 2 91.92 90.43 19.64 o 10 8 2 38.92 35.99 18.46 o -23 1 3 176.12 184.56 25.64 o -21 1 3 214.33 194.77 24.01 o -19 1 3 296.14 302.77 18.96 o -17 1 3 586.53 538.45 27.63 o -15 1 3 214.17 209.82 13.94 o -13 1 3 230.02 285.27 11.50 o -11 1 3 1530.51 1442.78 21.58 o -9 1 3 1592.81 1373.04 28.49 o -7 1 3 397.22 433.38 11.06 o -5 1 3 18557.63 19776.63 128.07 o -3 1 3 2581.69 2590.17 22.79 o -1 1 3 8846.51 8942.97 60.00 o 1 1 3 36600.44 35517.72 255.91 o 3 1 3 33643.76 32884.10 250.91 o 5 1 3 19554.97 20016.24 174.99 o 7 1 3 725.27 772.04 18.32 o 9 1 3 2158.70 2362.21 32.71 o 11 1 3 263.10 293.41 11.37 o 13 1 3 651.24 679.02 20.23 o 15 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