#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/77/2217736.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_2217736_Fobs loop_ _publ_author_name 'Nguyen, Quang Trung' 'Jeong, Jong Hwa' _publ_section_title ; Dichlorido[(S)-(1-phenylethyl)(2-pyridylmethyl)amine-\k^2^N,N']zinc(II) ; _journal_coeditor_code CF2180 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m457 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2342 _cell_length_b 12.5782 _cell_length_c 13.4032 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8261 _[local]_cod_data_source_file cf2180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nq7f' _shelx_refln_list_code 4 _shelx_F_calc_maximum 154.03 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 7646.82 7643.56 136.72 o 4 0 0 42.98 43.23 2.27 o 6 0 0 1737.74 1782.27 36.58 o 8 0 0 550.57 580.27 19.10 o 10 0 0 719.08 668.15 24.60 o 1 1 0 545.62 635.53 9.94 o 2 1 0 106.59 124.89 3.82 o 3 1 0 5910.70 6287.15 148.26 o 4 1 0 3995.20 4242.13 56.82 o 5 1 0 6921.23 7262.60 91.50 o 6 1 0 2034.07 2197.89 41.90 o 7 1 0 1387.86 1383.26 35.29 o 8 1 0 21.92 22.88 4.54 o 9 1 0 314.44 338.88 9.47 o 10 1 0 35.20 29.42 5.91 o 11 1 0 4.49 11.53 5.61 o 0 2 0 390.10 321.39 6.63 o 1 2 0 7160.27 6514.38 111.29 o 2 2 0 1889.74 1789.13 25.49 o 3 2 0 32.46 46.19 2.11 o 4 2 0 687.06 777.82 19.55 o 5 2 0 780.72 816.39 22.28 o 6 2 0 35.34 29.42 3.50 o 7 2 0 334.48 315.36 10.17 o 8 2 0 38.57 32.00 4.45 o 9 2 0 105.42 100.36 5.41 o 10 2 0 296.26 279.46 10.12 o 11 2 0 13.59 17.25 19.08 o 1 3 0 1103.05 1200.68 18.46 o 2 3 0 8882.78 8868.44 165.44 o 3 3 0 3.09 9.73 1.78 o 4 3 0 6532.60 6664.29 82.55 o 5 3 0 118.83 106.07 3.65 o 6 3 0 2880.43 2711.52 47.83 o 7 3 0 37.04 31.33 4.28 o 8 3 0 5.54 3.62 14.50 o 9 3 0 38.64 37.11 5.03 o 10 3 0 20.61 29.44 5.35 o 0 4 0 1188.09 1155.45 18.61 o 1 4 0 3572.43 3210.04 40.47 o 2 4 0 231.21 256.44 7.04 o 3 4 0 1076.89 1036.09 21.13 o 4 4 0 155.13 178.78 5.50 o 5 4 0 161.12 211.27 7.63 o 6 4 0 45.18 57.22 3.73 o 7 4 0 268.16 243.61 7.60 o 8 4 0 50.99 51.92 4.56 o 9 4 0 450.75 443.03 13.61 o 10 4 0 10.43 4.38 17.52 o 1 5 0 836.53 772.19 16.14 o 2 5 0 4.58 14.14 1.76 o 3 5 0 737.01 674.53 17.76 o 4 5 0 5257.75 5329.44 70.24 o 5 5 0 1.95 15.40 3.14 o 6 5 0 2383.14 2458.21 46.83 o 7 5 0 95.06 92.78 4.87 o 8 5 0 1.50 3.60 14.42 o 9 5 0 78.08 70.61 5.32 o 10 5 0 30.40 37.83 5.81 o 0 6 0 11766.24 10411.60 203.11 o 1 6 0 6674.18 6537.07 158.77 o 2 6 0 1442.40 1299.85 24.68 o 3 6 0 404.73 458.34 11.52 o 4 6 0 334.08 345.67 11.66 o 5 6 0 27.61 27.08 3.37 o 6 6 0 203.93 211.20 6.23 o 7 6 0 0.66 11.75 14.21 o 8 6 0 24.17 22.90 4.67 o 9 6 0 246.34 228.89 7.26 o 10 6 0 154.81 157.94 7.21 o 1 7 0 164.87 150.21 4.70 o 2 7 0 32.92 23.15 2.30 o 3 7 0 2094.53 1974.49 35.31 o 4 7 0 751.13 766.88 22.68 o 5 7 0 1647.73 1669.72 36.20 o 6 7 0 58.40 55.39 4.33 o 7 7 0 646.83 606.73 19.36 o 8 7 0 4.74 4.07 16.28 o 9 7 0 122.88 113.13 6.53 o 0 8 0 8386.04 7800.20 94.65 o 1 8 0 614.97 559.16 17.47 o 2 8 0 1978.63 1784.52 33.43 o 3 8 0 2061.23 1939.71 36.54 o 4 8 0 11.82 12.21 12.14 o 5 8 0 147.52 141.79 4.80 o 6 8 0 11.31 14.17 4.00 o 7 8 0 118.28 118.26 5.27 o 8 8 0 326.79 317.91 10.08 o 9 8 0 16.22 5.04 20.17 o 1 9 0 13.87 16.78 2.80 o 2 9 0 197.63 186.61 6.51 o 3 9 0 691.97 659.86 16.68 o 4 9 0 799.64 775.84 19.02 o 5 9 0 2290.26 2185.28 45.19 o 6 9 0 359.85 373.05 11.53 o 7 9 0 278.36 267.00 8.51 o 8 9 0 0.55 4.25 16.96 o 9 9 0 25.49 34.09 5.80 o 0 10 0 2512.58 2383.83 42.78 o 1 10 0 1177.89 1151.71 28.70 o 2 10 0 2.69 2.80 11.18 o 3 10 0 173.20 170.62 5.38 o 4 10 0 177.54 179.68 5.89 o 5 10 0 160.22 164.47 5.68 o 6 10 0 30.98 28.21 4.60 o 7 10 0 80.12 78.64 5.31 o 8 10 0 132.66 159.75 6.78 o 1 11 0 355.40 348.59 11.30 o 2 11 0 45.87 49.65 3.74 o 3 11 0 2.70 3.10 12.39 o 4 11 0 555.66 542.89 17.87 o 5 11 0 384.50 412.73 13.71 o 6 11 0 466.20 472.30 15.04 o 7 11 0 32.16 15.79 17.16 o 0 12 0 1093.52 1126.53 31.55 o 1 12 0 1650.32 1667.71 38.54 o 2 12 0 18.84 9.57 13.41 o 3 12 0 278.44 284.20 8.48 o 4 12 0 15.71 9.58 14.74 o 5 12 0 23.90 13.33 14.85 o 6 12 0 76.33 79.71 5.40 o 1 13 0 158.00 168.88 5.23 o 2 13 0 179.52 192.09 6.32 o 3 13 0 144.97 162.97 5.73 o 4 13 0 783.87 813.06 22.92 o 5 13 0 32.03 45.38 5.03 o 0 14 0 225.09 234.53 6.73 o 1 14 0 515.27 549.95 18.25 o 2 14 0 287.28 304.64 9.14 o 3 14 0 36.64 32.31 4.91 o 4 14 0 19.01 4.24 16.97 o 1 0 1 23724.82 17910.36 223.58 o 2 0 1 3395.62 3731.21 91.40 o 3 0 1 2201.95 2608.51 36.23 o 4 0 1 1022.76 1010.30 21.56 o 5 0 1 925.33 1004.74 24.11 o 6 0 1 43.62 47.20 3.43 o 7 0 1 161.27 162.19 4.82 o 8 0 1 265.72 255.05 8.12 o 9 0 1 973.77 945.80 25.34 o 10 0 1 0.48 1.41 5.62 o 11 0 1 272.22 247.47 8.12 o -11 1 1 41.23 32.63 5.97 o -10 1 1 76.65 87.74 6.41 o -9 1 1 104.45 115.76 5.75 o -8 1 1 486.31 467.89 15.17 o -7 1 1 646.41 668.07 18.30 o -6 1 1 2357.78 2439.58 44.38 o -5 1 1 1907.35 2070.48 37.28 o -4 1 1 4164.64 4568.06 60.30 o -3 1 1 785.08 951.13 19.33 o -2 1 1 20727.04 19675.19 275.91 o -1 1 1 3090.94 3093.38 64.80 o 0 1 1 1495.10 1469.62 34.03 o -11 2 1 42.65 38.76 5.77 o -10 2 1 98.25 96.00 6.11 o -9 2 1 418.83 406.36 12.84 o -8 2 1 380.48 384.95 13.26 o -7 2 1 296.02 310.77 9.17 o -6 2 1 122.43 138.65 4.23 o -5 2 1 328.80 408.56 12.36 o -4 2 1 4093.97 4394.07 58.81 o -3 2 1 775.45 860.47 18.50 o -2 2 1 11496.56 11237.19 184.87 o -1 2 1 9843.88 8964.10 139.79 o 0 2 1 13175.63 10997.52 152.21 o -10 3 1 36.31 31.69 5.70 o -9 3 1 2.17 1.14 4.56 o -8 3 1 6.39 3.82 15.32 o -7 3 1 415.86 391.97 12.99 o -6 3 1 106.24 111.75 4.14 o -5 3 1 11679.97 12682.93 282.60 o -4 3 1 1672.05 1771.92 31.76 o -3 3 1 4355.19 4435.81 56.02 o -2 3 1 1113.79 1229.46 20.28 o -1 3 1 4023.75 4086.75 94.12 o 0 3 1 578.56 569.38 11.29 o -10 4 1 156.04 145.98 6.63 o -9 4 1 26.11 25.75 4.92 o -8 4 1 414.60 427.51 13.88 o -7 4 1 28.19 33.56 4.36 o -6 4 1 68.90 59.68 3.95 o -5 4 1 641.33 760.36 23.03 o -4 4 1 558.12 559.88 16.93 o -3 4 1 845.17 883.49 19.25 o -2 4 1 4527.36 4429.88 54.51 o -1 4 1 64.38 70.36 2.69 o 0 4 1 8433.06 7322.47 140.17 o -10 5 1 37.91 29.88 5.93 o -9 5 1 25.37 21.60 5.11 o -8 5 1 204.85 211.89 7.12 o -7 5 1 296.12 290.92 9.44 o -6 5 1 228.28 227.64 7.59 o -5 5 1 4213.69 4111.53 60.81 o -4 5 1 113.33 122.59 3.86 o -3 5 1 2193.02 2221.98 35.06 o -2 5 1 1500.94 1415.77 24.39 o -1 5 1 1092.99 1135.24 20.56 o 0 5 1 163.52 176.61 5.85 o -10 6 1 167.71 166.40 7.26 o -9 6 1 209.65 201.77 6.91 o -8 6 1 205.22 195.70 6.11 o -7 6 1 11.03 3.78 15.06 o -6 6 1 5.48 23.27 3.95 o -5 6 1 107.00 99.61 3.89 o -4 6 1 288.51 288.31 8.81 o -3 6 1 570.25 624.75 17.66 o -2 6 1 995.07 968.34 20.59 o -1 6 1 4983.91 4529.84 57.57 o 0 6 1 6192.75 5431.42 66.26 o -9 7 1 36.44 45.54 5.86 o -8 7 1 300.92 280.60 8.04 o -7 7 1 44.23 45.45 4.48 o -6 7 1 651.86 612.53 18.07 o -5 7 1 288.96 288.17 9.30 o -4 7 1 2549.64 2489.68 43.02 o -3 7 1 505.85 491.58 12.51 o -2 7 1 893.19 845.48 20.62 o -1 7 1 111.69 119.72 3.70 o 0 7 1 542.56 576.20 16.19 o -9 8 1 327.68 348.86 10.72 o -8 8 1 4.95 13.11 17.35 o -7 8 1 13.11 13.21 4.40 o -6 8 1 174.87 174.26 5.23 o -5 8 1 236.10 235.07 7.03 o -4 8 1 740.75 667.15 16.58 o -3 8 1 688.22 682.16 21.35 o -2 8 1 430.88 431.99 12.02 o -1 8 1 5994.31 5736.22 74.03 o 0 8 1 644.81 639.84 18.52 o -8 9 1 34.47 32.22 5.42 o -7 9 1 145.73 150.01 5.53 o -6 9 1 1235.36 1256.27 35.77 o -5 9 1 1011.30 964.30 29.45 o -4 9 1 1110.08 1054.52 29.43 o -3 9 1 559.69 558.70 15.44 o -2 9 1 325.65 317.43 9.81 o -1 9 1 722.34 675.78 21.31 o 0 9 1 2.34 4.82 2.65 o -8 10 1 137.25 134.89 6.65 o -7 10 1 112.90 115.34 5.75 o -6 10 1 16.65 18.28 4.36 o -5 10 1 50.36 43.02 4.36 o -4 10 1 463.36 472.53 15.66 o -3 10 1 44.81 41.10 3.80 o -2 10 1 1128.52 1144.58 28.79 o -1 10 1 1121.35 1113.83 28.33 o 0 10 1 982.67 1020.32 26.67 o -7 11 1 236.44 233.88 7.55 o -6 11 1 93.69 99.16 5.44 o -5 11 1 991.47 975.41 23.76 o -4 11 1 544.41 540.97 16.73 o -3 11 1 444.70 449.49 15.45 o -2 11 1 564.18 568.49 16.19 o -1 11 1 290.14 296.21 9.18 o 0 11 1 118.39 113.10 4.89 o -6 12 1 4.90 3.89 15.57 o -5 12 1 24.20 32.78 4.68 o -4 12 1 37.35 38.19 4.29 o -3 12 1 18.44 22.68 3.90 o -2 12 1 414.54 411.93 12.65 o -1 12 1 196.60 203.89 6.74 o 0 12 1 1302.52 1264.30 32.91 o -5 13 1 202.40 213.54 6.70 o -4 13 1 2.37 3.55 14.20 o -3 13 1 311.05 341.82 10.21 o -2 13 1 211.45 223.35 7.42 o -1 13 1 41.15 41.63 4.19 o 0 13 1 27.27 22.01 4.09 o -4 14 1 30.00 37.16 5.10 o -3 14 1 160.71 176.56 6.08 o -2 14 1 24.18 18.45 4.76 o -1 14 1 321.96 335.40 9.70 o 0 14 1 1006.81 1102.83 34.22 o 0 0 2 21674.29 14209.13 191.80 o 1 0 2 367.74 341.70 8.42 o 2 0 2 729.26 674.10 14.39 o 3 0 2 363.99 413.21 9.52 o 4 0 2 8.25 8.04 2.17 o 5 0 2 1750.07 1704.40 32.72 o 6 0 2 200.37 199.53 6.99 o 7 0 2 224.11 236.78 6.54 o 8 0 2 500.41 502.11 18.12 o 9 0 2 302.15 254.24 7.50 o 10 0 2 365.47 381.97 12.31 o 11 0 2 20.72 5.15 20.60 o -11 1 2 8.13 6.30 6.09 o -10 1 2 21.74 4.83 19.35 o -9 1 2 165.90 167.78 6.36 o -8 1 2 67.57 71.57 4.96 o -7 1 2 676.01 710.88 19.04 o -6 1 2 1026.67 1137.56 29.61 o -5 1 2 784.22 864.74 23.43 o -4 1 2 930.32 1030.12 23.18 o -3 1 2 5176.91 5813.09 70.71 o -2 1 2 5026.83 5565.88 121.30 o -1 1 2 2323.65 2339.23 28.49 o 0 1 2 25.57 21.58 0.96 o -10 2 2 229.76 210.49 7.94 o -9 2 2 352.40 333.37 10.16 o -8 2 2 135.22 132.75 5.24 o -7 2 2 874.83 865.29 21.35 o -6 2 2 252.49 269.42 10.09 o -5 2 2 792.57 841.92 22.92 o -4 2 2 381.44 423.62 11.28 o -3 2 2 3486.51 3618.56 47.52 o -2 2 2 5551.81 5851.25 125.71 o -1 2 2 6834.93 6538.79 117.88 o 0 2 2 9343.47 8470.58 133.97 o -10 3 2 74.60 74.20 6.02 o -9 3 2 260.09 250.30 8.25 o -8 3 2 129.28 127.20 5.33 o -7 3 2 533.41 535.04 17.33 o -6 3 2 2969.06 2959.12 51.14 o -5 3 2 2370.80 2539.87 43.33 o -4 3 2 11517.65 12093.28 247.79 o -3 3 2 1969.69 2207.68 33.24 o -2 3 2 1234.96 1348.62 21.90 o -1 3 2 3763.60 3632.69 43.78 o 0 3 2 2868.61 2771.30 34.47 o -10 4 2 68.21 69.97 6.13 o -9 4 2 290.16 293.78 9.08 o -8 4 2 34.04 36.32 4.60 o -7 4 2 414.26 410.46 11.78 o -6 4 2 350.46 376.52 11.88 o -5 4 2 221.04 272.15 8.14 o -4 4 2 2742.69 2791.06 43.23 o -3 4 2 4669.70 4794.47 60.97 o -2 4 2 481.04 543.47 13.48 o -1 4 2 4812.68 4450.98 53.59 o 0 4 2 6.19 8.16 1.43 o -10 5 2 17.32 5.10 20.39 o -9 5 2 140.01 152.40 5.99 o -8 5 2 25.96 14.61 17.47 o -7 5 2 176.28 179.18 5.57 o -6 5 2 1486.02 1511.93 36.15 o -5 5 2 116.06 115.49 3.91 o -4 5 2 2397.90 2202.02 37.48 o -3 5 2 1646.94 1628.37 28.92 o -2 5 2 841.91 815.83 17.76 o -1 5 2 4500.05 4350.21 54.36 o 0 5 2 414.18 399.36 11.31 o -10 6 2 249.09 227.36 8.02 o -9 6 2 136.62 128.94 6.65 o -8 6 2 100.84 105.15 5.34 o -7 6 2 14.81 13.93 15.13 o -6 6 2 138.74 121.32 4.71 o -5 6 2 887.28 919.49 25.81 o -4 6 2 483.11 441.16 12.61 o -3 6 2 627.87 654.26 18.73 o -2 6 2 1548.90 1390.14 25.85 o -1 6 2 4549.98 4203.23 54.72 o 0 6 2 8835.91 8509.37 182.64 o -9 7 2 270.37 259.65 7.78 o -8 7 2 134.82 128.02 5.76 o -7 7 2 479.24 458.73 14.61 o -6 7 2 90.81 84.25 4.50 o -5 7 2 1319.85 1275.26 31.38 o -4 7 2 778.68 784.03 22.84 o -3 7 2 2747.61 2705.56 43.39 o -2 7 2 346.65 313.29 9.92 o -1 7 2 669.93 659.34 17.76 o 0 7 2 282.65 290.69 8.98 o -9 8 2 16.91 10.27 19.52 o -8 8 2 247.04 271.71 8.24 o -7 8 2 55.54 61.16 4.48 o -6 8 2 70.73 71.60 4.36 o -5 8 2 129.47 111.57 4.50 o -4 8 2 360.54 368.95 13.05 o -3 8 2 720.02 710.47 22.15 o -2 8 2 2521.56 2439.31 40.71 o -1 8 2 499.84 480.65 12.39 o 0 8 2 5170.18 4912.08 65.46 o -8 9 2 49.18 14.82 19.43 o -7 9 2 288.02 267.79 8.38 o -6 9 2 442.56 443.52 13.65 o -5 9 2 880.64 840.60 20.58 o -4 9 2 1303.74 1296.24 32.28 o -3 9 2 1029.36 1026.03 27.40 o -2 9 2 31.77 27.98 3.13 o -1 9 2 210.31 196.91 6.48 o 0 9 2 632.97 641.84 19.86 o -8 10 2 157.35 162.35 6.88 o -7 10 2 114.26 115.77 5.77 o -6 10 2 45.85 44.37 4.49 o -5 10 2 371.77 356.40 10.83 o -4 10 2 16.18 15.88 3.77 o -3 10 2 1387.45 1374.42 33.43 o -2 10 2 210.81 201.13 6.16 o -1 10 2 1345.06 1319.97 30.87 o 0 10 2 349.29 353.09 10.55 o -7 11 2 5.12 4.25 17.00 o -6 11 2 519.08 491.34 15.68 o -5 11 2 362.14 360.99 11.50 o -4 11 2 676.89 636.81 18.75 o -3 11 2 24.77 25.02 3.68 o -2 11 2 340.77 349.01 11.34 o -1 11 2 312.00 303.43 9.26 o 0 11 2 1005.90 995.43 28.14 o -6 12 2 75.03 78.72 5.34 o -5 12 2 11.38 3.84 15.36 o -4 12 2 103.63 98.32 4.88 o -3 12 2 102.89 110.57 4.65 o -2 12 2 77.76 75.82 4.28 o -1 12 2 802.09 808.31 19.82 o 0 12 2 91.08 84.81 4.20 o -5 13 2 0.47 3.82 15.32 o -4 13 2 370.57 402.04 12.47 o -3 13 2 120.05 135.03 5.53 o -2 13 2 140.32 150.89 5.13 o -1 13 2 83.21 85.99 4.60 o 0 13 2 0.03 3.48 13.90 o -4 14 2 79.06 88.90 5.66 o -3 14 2 48.69 53.38 5.06 o -2 14 2 484.41 513.76 15.46 o -1 14 2 340.74 378.30 12.08 o 0 14 2 229.44 244.07 6.83 o 1 0 3 15885.71 14611.45 208.45 o 2 0 3 9391.78 10102.08 186.54 o 3 0 3 340.96 322.45 8.89 o 4 0 3 304.76 295.66 9.64 o 5 0 3 91.31 105.09 3.43 o 6 0 3 622.09 614.37 16.30 o 7 0 3 176.57 172.12 5.42 o 8 0 3 165.64 149.52 5.64 o 9 0 3 587.96 584.25 17.13 o 10 0 3 12.96 17.01 18.23 o -10 1 3 8.77 12.32 5.74 o -9 1 3 38.41 43.94 5.29 o -8 1 3 697.86 692.78 20.70 o -7 1 3 61.11 65.16 4.64 o -6 1 3 1161.71 1240.59 31.52 o -5 1 3 1049.65 1149.63 27.81 o -4 1 3 3005.06 3396.88 49.79 o -3 1 3 515.53 549.22 15.76 o -2 1 3 11302.87 11593.86 201.12 o -1 1 3 3392.39 3315.59 39.51 o 0 1 3 1029.33 1191.75 17.98 o -10 2 3 20.63 17.64 17.86 o -9 2 3 226.97 233.93 6.64 o -8 2 3 373.45 338.51 10.39 o -7 2 3 159.30 157.92 5.42 o -6 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