#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232438.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_2232438_Fobs loop_ _publ_author_name 'Miao, Jian-Ying' _publ_section_title ; Bis{\m-2-[1-(pyridin-2-ylmethylimino)ethyl]phenolato}bis(azidozinc) ; _journal_coeditor_code QM2038 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1598 _journal_volume 67 _journal_year 2011 _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 96.684 _cell_angle_gamma 90.000 _cell_length_a 10.0574 _cell_length_b 8.1676 _cell_length_c 16.7409 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file qm2038Isup2.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 188.23 _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 4792.73 4754.21 50.16 o 4 0 0 3532.79 3606.64 58.47 o 6 0 0 9433.03 9313.01 107.93 o 8 0 0 2532.94 2488.26 56.61 o 10 0 0 602.36 760.86 44.65 o 12 0 0 17.60 -10.07 31.70 o 1 1 0 2560.67 2551.75 32.94 o 2 1 0 219.74 224.18 6.33 o 3 1 0 33.50 45.95 6.37 o 4 1 0 527.79 590.56 12.43 o 5 1 0 332.69 368.47 11.37 o 6 1 0 84.11 83.12 7.56 o 7 1 0 68.20 65.58 7.80 o 8 1 0 1046.45 1066.02 24.24 o 9 1 0 526.29 532.03 21.70 o 10 1 0 109.97 97.81 13.83 o 11 1 0 43.03 26.44 21.49 o 12 1 0 76.95 75.88 27.86 o 0 2 0 51.43 43.32 4.79 o 1 2 0 8597.05 8911.24 67.81 o 2 2 0 17819.04 18378.93 119.87 o 3 2 0 65.96 63.06 4.96 o 4 2 0 2585.20 2608.20 28.80 o 5 2 0 88.43 75.15 6.59 o 6 2 0 1364.08 1411.76 26.60 o 7 2 0 128.38 132.70 9.77 o 8 2 0 791.27 758.28 23.62 o 9 2 0 412.86 438.05 20.61 o 10 2 0 557.59 484.91 29.53 o 11 2 0 58.05 47.73 18.29 o 12 2 0 213.31 136.32 31.21 o 1 3 0 13732.58 13402.34 102.14 o 2 3 0 396.01 379.42 9.76 o 3 3 0 12439.05 12463.81 89.99 o 4 3 0 192.53 197.50 10.15 o 5 3 0 3215.74 3117.50 35.74 o 6 3 0 3.28 2.71 5.14 o 7 3 0 1105.96 1085.43 26.27 o 8 3 0 122.20 145.30 15.24 o 9 3 0 1105.16 1128.42 60.72 o 10 3 0 64.09 51.38 16.90 o 11 3 0 421.77 419.53 32.53 o 12 3 0 0.26 -32.17 21.44 o 0 4 0 108.92 131.18 10.26 o 1 4 0 15.06 17.58 4.65 o 2 4 0 428.61 450.72 11.86 o 3 4 0 83.83 93.50 6.85 o 4 4 0 94.05 120.80 11.73 o 5 4 0 1875.33 1889.38 27.96 o 6 4 0 0.05 1.22 7.49 o 7 4 0 524.33 492.55 22.59 o 8 4 0 547.52 511.44 48.03 o 9 4 0 226.98 310.57 25.83 o 10 4 0 3.05 -8.73 14.02 o 11 4 0 116.99 100.53 22.88 o 1 5 0 5168.33 5087.52 54.78 o 2 5 0 22.88 18.34 5.20 o 3 5 0 1829.03 1888.56 27.67 o 4 5 0 15.29 24.22 6.40 o 5 5 0 1665.30 1771.55 37.86 o 6 5 0 47.67 66.55 14.91 o 7 5 0 1843.05 1784.98 55.40 o 8 5 0 163.09 136.48 20.55 o 9 5 0 515.58 493.46 33.21 o 10 5 0 57.11 28.59 24.58 o 11 5 0 177.02 209.53 28.94 o 0 6 0 2039.90 1973.89 42.54 o 1 6 0 101.78 117.03 9.91 o 2 6 0 890.93 943.26 20.71 o 3 6 0 205.48 229.77 13.49 o 4 6 0 744.54 703.74 24.76 o 5 6 0 1.30 4.29 10.04 o 6 6 0 383.28 385.21 26.61 o 7 6 0 323.27 300.87 25.68 o 8 6 0 379.42 368.63 49.00 o 9 6 0 37.34 30.09 17.07 o 10 6 0 168.98 210.21 27.92 o 1 7 0 388.68 392.12 15.72 o 2 7 0 152.06 175.82 13.35 o 3 7 0 73.73 81.69 13.62 o 4 7 0 388.22 421.55 26.63 o 5 7 0 607.19 566.10 63.99 o 6 7 0 330.52 345.50 27.35 o 7 7 0 259.77 276.64 26.99 o 8 7 0 29.28 14.38 16.85 o 9 7 0 62.34 48.19 36.06 o 0 8 0 264.98 346.46 42.89 o 1 8 0 111.01 119.28 13.41 o 2 8 0 1379.53 1341.06 59.06 o 3 8 0 43.19 44.09 15.28 o 4 8 0 1052.24 1093.43 72.62 o 5 8 0 2.99 9.53 13.76 o 6 8 0 382.70 349.03 29.46 o 7 8 0 7.93 -2.39 16.05 o 8 8 0 234.09 328.30 32.26 o 1 9 0 97.55 109.61 22.54 o 2 9 0 33.36 19.39 25.36 o 3 9 0 33.21 40.28 15.77 o 4 9 0 71.04 35.72 17.25 o 5 9 0 87.78 101.76 22.24 o 6 9 0 44.90 24.89 18.78 o 1 10 0 222.68 272.62 46.24 o 2 10 0 195.73 232.68 32.94 o 3 10 0 1.34 -15.28 20.17 o -11 0 1 65.44 94.10 25.01 o -9 0 1 2586.61 2538.37 55.41 o -7 0 1 2536.43 2594.36 49.08 o -5 0 1 11296.21 11632.04 172.12 o -3 0 1 7321.70 7348.78 76.35 o -1 0 1 29821.95 30286.07 445.29 o 1 0 1 21748.68 22445.22 243.27 o 3 0 1 3489.11 3485.12 44.12 o 5 0 1 3080.30 2952.49 47.31 o 7 0 1 2431.78 2371.65 47.19 o 9 0 1 1622.10 1712.31 79.25 o 11 0 1 401.32 459.74 39.81 o -12 1 1 4.40 -20.85 20.34 o -11 1 1 168.94 164.10 36.73 o -10 1 1 5.86 -4.39 9.84 o -9 1 1 498.27 492.28 28.85 o -8 1 1 597.75 645.68 19.05 o -7 1 1 347.47 392.12 14.26 o -6 1 1 29.77 18.94 7.59 o -5 1 1 80.33 93.07 6.87 o -4 1 1 2429.74 2413.87 26.48 o -3 1 1 168.95 179.53 7.39 o -2 1 1 4701.29 4710.45 35.76 o -1 1 1 145.30 122.42 4.94 o 0 1 1 3397.68 3553.41 37.67 o 1 1 1 274.09 258.19 6.33 o 2 1 1 10530.72 10626.78 89.92 o 3 1 1 63.40 81.13 5.45 o 4 1 1 195.34 216.00 8.06 o 5 1 1 186.29 159.72 8.32 o 6 1 1 230.76 214.81 11.90 o 7 1 1 412.62 429.78 14.88 o 8 1 1 2877.23 2780.59 53.47 o 9 1 1 66.12 88.20 14.08 o 10 1 1 8.59 10.16 12.65 o 11 1 1 84.09 78.72 19.66 o 12 1 1 75.19 85.64 29.60 o -12 2 1 193.23 209.52 45.69 o -11 2 1 134.42 157.79 22.49 o -10 2 1 12.82 5.99 21.88 o -9 2 1 49.50 61.34 14.72 o -8 2 1 256.14 246.33 15.41 o -7 2 1 2042.96 2042.87 30.78 o -6 2 1 106.99 117.22 8.27 o -5 2 1 2606.11 2620.38 30.90 o -4 2 1 3719.60 3996.80 37.94 o -3 2 1 3442.15 3457.27 31.97 o -2 2 1 876.55 976.16 14.21 o -1 2 1 8484.93 8590.57 59.94 o 0 2 1 2826.51 2817.70 24.72 o 1 2 1 34159.16 34534.02 213.69 o 2 2 1 9669.44 10124.12 77.56 o 3 2 1 9371.53 9461.40 69.61 o 4 2 1 1750.45 1760.36 22.71 o 5 2 1 3877.47 3796.56 40.67 o 6 2 1 611.23 590.29 26.71 o 7 2 1 1998.26 1996.84 35.35 o 8 2 1 216.53 246.40 15.74 o 9 2 1 973.90 948.05 28.03 o 10 2 1 188.86 233.53 19.83 o 11 2 1 428.66 383.19 51.28 o 12 2 1 37.59 15.86 24.52 o -12 3 1 221.62 312.90 30.28 o -11 3 1 18.08 5.26 15.67 o -10 3 1 1196.52 1195.76 50.08 o -9 3 1 11.59 6.35 12.04 o -8 3 1 430.25 448.02 29.83 o -7 3 1 113.67 120.83 12.83 o -6 3 1 2687.75 2727.41 34.83 o -5 3 1 207.83 232.92 11.01 o -4 3 1 10320.54 10201.77 84.25 o -3 3 1 19.14 23.67 4.23 o -2 3 1 7102.01 7371.68 57.19 o -1 3 1 45.55 48.85 4.41 o 0 3 1 3382.04 3167.47 30.23 o 1 3 1 110.15 104.37 9.06 o 2 3 1 4567.43 4375.50 39.19 o 3 3 1 2.26 -3.98 3.22 o 4 3 1 4184.92 4121.98 40.83 o 5 3 1 30.69 43.32 6.13 o 6 3 1 1091.16 1067.83 24.81 o 7 3 1 68.37 60.58 9.94 o 8 3 1 480.58 507.94 20.87 o 9 3 1 123.79 136.66 16.58 o 10 3 1 984.79 1013.83 42.15 o 11 3 1 1.90 -4.86 14.50 o 12 3 1 98.37 86.35 29.62 o -11 4 1 13.21 -7.08 15.84 o -10 4 1 388.37 437.21 31.66 o -9 4 1 38.21 19.84 18.18 o -8 4 1 282.96 294.50 23.38 o -7 4 1 112.34 121.79 17.98 o -6 4 1 605.70 626.81 22.76 o -5 4 1 72.51 67.21 8.38 o -4 4 1 21.75 22.27 5.20 o -3 4 1 269.44 264.98 10.42 o -2 4 1 1102.46 1151.84 18.52 o -1 4 1 1.02 1.14 3.60 o 0 4 1 308.05 319.27 17.62 o 1 4 1 448.06 487.10 14.21 o 2 4 1 61.36 61.49 5.86 o 3 4 1 633.06 653.75 14.65 o 4 4 1 2.94 6.06 4.47 o 5 4 1 34.10 32.23 8.26 o 6 4 1 194.37 222.33 16.55 o 7 4 1 11.08 4.72 8.71 o 8 4 1 369.63 398.31 24.71 o 9 4 1 5.66 5.93 15.20 o 10 4 1 172.57 184.55 28.91 o 11 4 1 36.86 23.37 26.17 o -11 5 1 22.56 -18.91 18.31 o -10 5 1 94.68 71.78 19.80 o -9 5 1 81.44 81.20 18.55 o -8 5 1 2056.88 1928.37 55.06 o -7 5 1 7.82 3.02 11.89 o -6 5 1 1960.94 2108.59 63.90 o -5 5 1 34.76 39.18 9.21 o -4 5 1 1363.19 1391.51 27.25 o -3 5 1 289.73 268.39 14.68 o -2 5 1 2773.89 2630.65 35.43 o -1 5 1 303.66 327.72 12.15 o 0 5 1 9805.80 9675.69 78.35 o 1 5 1 4.92 6.66 4.87 o 2 5 1 4327.02 4333.19 48.86 o 3 5 1 73.89 74.40 8.67 o 4 5 1 1028.19 1086.51 24.66 o 5 5 1 58.76 57.12 10.87 o 6 5 1 2823.48 2679.46 49.92 o 7 5 1 371.60 345.93 25.44 o 8 5 1 818.49 845.76 59.00 o 9 5 1 137.19 181.23 23.27 o 10 5 1 226.95 202.85 26.30 o 11 5 1 2.51 -8.87 17.95 o -10 6 1 1.47 23.95 18.25 o -9 6 1 260.99 244.97 26.97 o -8 6 1 101.50 105.99 19.81 o -7 6 1 304.53 298.65 25.90 o -6 6 1 478.38 473.87 28.64 o -5 6 1 605.88 570.36 36.60 o -4 6 1 421.95 447.16 45.88 o -3 6 1 605.51 626.18 24.09 o -2 6 1 12.35 10.89 7.30 o -1 6 1 1613.26 1650.38 27.35 o 0 6 1 59.05 68.74 8.71 o 1 6 1 2120.46 2134.32 35.14 o 2 6 1 6.25 4.41 6.03 o 3 6 1 14.54 6.49 6.39 o 4 6 1 121.15 119.14 14.96 o 5 6 1 747.50 801.60 27.82 o 6 6 1 113.37 138.54 19.15 o 7 6 1 628.46 630.41 34.29 o 8 6 1 87.59 94.95 20.03 o 9 6 1 44.79 58.60 19.56 o 10 6 1 1.33 3.85 17.62 o -9 7 1 12.58 5.77 17.42 o -8 7 1 52.63 13.72 16.29 o -7 7 1 418.94 421.07 55.90 o -6 7 1 313.66 274.56 25.80 o -5 7 1 111.68 101.50 17.75 o -4 7 1 183.34 177.10 22.14 o -3 7 1 110.76 106.66 15.45 o -2 7 1 130.19 132.10 12.33 o -1 7 1 17.60 9.04 7.29 o 0 7 1 122.49 137.04 12.47 o 1 7 1 13.56 28.34 7.57 o 2 7 1 442.85 499.51 31.70 o 3 7 1 3.69 18.92 9.52 o 4 7 1 712.35 674.76 27.29 o 5 7 1 127.49 147.25 29.20 o 6 7 1 39.17 21.01 14.32 o 7 7 1 82.56 96.67 20.17 o 8 7 1 10.40 1.79 16.05 o 9 7 1 78.50 72.85 23.15 o -8 8 1 2.77 16.21 17.72 o -7 8 1 358.11 382.86 55.78 o -6 8 1 40.64 54.08 17.77 o -5 8 1 592.92 641.11 44.04 o -4 8 1 46.38 31.86 14.08 o -3 8 1 1725.25 1800.38 63.02 o -2 8 1 6.49 -0.48 9.74 o -1 8 1 526.14 604.89 25.97 o 0 8 1 35.71 46.28 10.42 o 1 8 1 721.45 721.93 47.71 o 2 8 1 13.60 -0.90 10.66 o 3 8 1 2316.25 2269.35 90.70 o 4 8 1 21.48 17.19 13.83 o 5 8 1 486.99 518.10 33.03 o 6 8 1 34.32 33.71 16.81 o 7 8 1 143.51 189.50 26.38 o 8 8 1 6.62 4.86 17.04 o -6 9 1 4.10 22.62 17.99 o -5 9 1 394.95 356.64 30.55 o -4 9 1 76.09 73.77 19.16 o -3 9 1 40.95 37.68 17.23 o -2 9 1 58.93 67.71 30.82 o -1 9 1 183.39 153.42 26.31 o 0 9 1 29.26 40.73 15.02 o 1 9 1 45.83 67.13 30.95 o 2 9 1 87.47 69.53 22.61 o 3 9 1 5.24 -3.73 13.22 o 4 9 1 73.24 93.00 35.99 o 5 9 1 26.18 40.68 18.21 o 6 9 1 57.33 68.97 20.79 o -3 10 1 77.84 72.99 24.42 o -2 10 1 31.51 47.36 31.33 o -1 10 1 315.21 298.72 52.21 o 0 10 1 0.01 26.48 30.21 o 1 10 1 155.56 193.56 41.77 o 2 10 1 39.29 17.90 29.84 o 3 10 1 239.07 237.07 47.18 o -10 0 2 222.84 247.27 22.17 o -8 0 2 857.42 921.79 31.23 o -6 0 2 8014.60 8159.44 97.24 o -4 0 2 2171.74 1998.14 32.73 o -2 0 2 462.79 483.52 11.31 o 0 0 2 26021.89 26923.27 409.49 o 2 0 2 9814.55 9907.40 95.78 o 4 0 2 6075.13 5559.66 84.71 o 6 0 2 5962.96 5898.48 89.03 o 8 0 2 5291.46 5397.69 82.33 o 10 0 2 506.90 564.29 40.83 o 12 0 2 287.18 229.32 35.05 o -12 1 2 206.94 200.27 49.97 o -11 1 2 36.94 49.21 18.28 o -10 1 2 294.48 297.30 24.14 o -9 1 2 417.45 421.69 20.08 o -8 1 2 245.16 255.34 13.27 o -7 1 2 1369.42 1346.76 24.32 o -6 1 2 983.64 1043.13 20.37 o -5 1 2 1236.74 1240.28 19.65 o -4 1 2 208.42 206.67 7.88 o -3 1 2 1154.13 1154.77 15.14 o -2 1 2 1333.13 1381.52 19.90 o -1 1 2 13210.35 13818.21 172.54 o 0 1 2 867.39 833.42 10.58 o 1 1 2 616.93 638.14 10.86 o 2 1 2 3904.95 4074.34 38.23 o 3 1 2 664.48 669.54 12.09 o 4 1 2 6.40 6.84 3.34 o 5 1 2 310.55 285.91 10.27 o 6 1 2 277.32 265.17 11.20 o 7 1 2 810.57 805.04 19.38 o 8 1 2 104.38 119.33 15.14 o 9 1 2 12.34 7.12 10.03 o 10 1 2 42.96 67.02 15.41 o 11 1 2 0.46 4.25 13.50 o 12 1 2 51.56 56.41 21.46 o -12 2 2 282.82 299.86 41.22 o -11 2 2 88.67 76.87 19.25 o -10 2 2 98.82 111.61 22.39 o -9 2 2 297.08 293.89 22.71 o -8 2 2 752.41 772.37 33.16 o -7 2 2 162.25 157.95 10.36 o -6 2 2 1145.37 1121.24 21.04 o -5 2 2 445.75 421.72 12.13 o -4 2 2 11042.68 11405.56 83.96 o -3 2 2 3249.50 3348.70 33.14 o -2 2 2 3782.27 3817.51 36.24 o -1 2 2 1848.28 1967.94 24.48 o 0 2 2 66.37 104.33 5.73 o 1 2 2 2363.27 2378.70 24.59 o 2 2 2 23827.83 24178.13 172.69 o 3 2 2 315.02 303.09 8.20 o 4 2 2 3566.59 3533.61 38.11 o 5 2 2 188.67 178.46 8.84 o 6 2 2 1272.52 1217.34 27.26 o 7 2 2 525.12 550.72 26.68 o 8 2 2 31.04 39.06 10.26 o 9 2 2 8.05 15.45 9.43 o 10 2 2 490.96 531.21 24.54 o 11 2 2 77.76 114.41 28.16 o 12 2 2 92.79 65.29 28.51 o -12 3 2 47.99 16.77 19.08 o -11 3 2 198.03 197.43 28.69 o -10 3 2 34.27 38.22 15.94 o -9 3 2 235.35 258.91 23.13 o -8 3 2 350.74 302.01 22.75 o -7 3 2 1604.72 1541.95 48.45 o -6 3 2 67.11 68.82 8.57 o -5 3 2 4005.35 3929.67 47.06 o -4 3 2 11.02 14.70 4.50 o -3 3 2 8943.20 9172.22 74.72 o -2 3 2 83.30 107.41 6.34 o -1 3 2 772.71 701.47 12.35 o 0 3 2 1293.84 1382.15 19.56 o 1 3 2 5557.80 5402.43 45.04 o 2 3 2 1123.60 1229.69 17.61 o 3 3 2 7490.05 7574.01 101.09 o 4 3 2 1188.57 1245.46 19.51 o 5 3 2 3151.40 3206.44 43.09 o 6 3 2 34.06 32.24 7.88 o 7 3 2 1136.91 1100.33 27.45 o 8 3 2 0.73 5.10 8.19 o 9 3 2 1105.94 1152.58 40.46 o 10 3 2 73.32 82.28 18.70 o 11 3 2 355.03 395.76 40.71 o 12 3 2 2.58 37.10 25.36 o -11 4 2 267.99 260.90 33.18 o -10 4 2 61.35 31.20 22.56 o -9 4 2 12.89 30.60 14.02 o -8 4 2 15.06 27.21 12.86 o -7 4 2 371.93 397.54 36.48 o -6 4 2 27.22 18.02 8.37 o -5 4 2 501.53 491.16 20.59 o -4 4 2 960.78 1047.05 18.58 o -3 4 2 1765.43 1763.60 25.29 o -2 4 2 23.55 22.25 4.45 o -1 4 2 18.72 14.25 4.24 o 0 4 2 1605.60 1582.47 23.86 o 1 4 2 1.23 0.61 3.86 o 2 4 2 13.17 6.15 4.11 o 3 4 2 689.75 718.58 15.51 o 4 4 2 1107.66 1061.38 23.39 o 5 4 2 562.69 586.96 18.80 o 6 4 2 283.35 289.12 15.36 o 7 4 2 2.42 -1.00 7.53 o 8 4 2 76.85 106.27 18.57 o 9 4 2 254.69 266.16 24.73 o 10 4 2 43.60 22.10 18.79 o 11 4 2 90.98 56.13 20.07 o -11 5 2 111.54 126.46 32.97 o -10 5 2 32.81 35.59 19.73 o -9 5 2 769.28 731.02 37.96 o -8 5 2 35.54 28.84 14.77 o -7 5 2 1240.64 1273.83 55.17 o -6 5 2 45.60 74.36 25.53 o -5 5 2 1855.27 1824.42 38.31 o -4 5 2 7.90 8.03 6.53 o -3 5 2 2801.25 2712.81 42.21 o -2 5 2 1005.14 1005.91 19.07 o -1 5 2 2948.88 2807.96 33.76 o 0 5 2 25.20 25.94 5.86 o 1 5 2 4698.05 4569.02 50.64 o 2 5 2 76.43 100.89 7.94 o 3 5 2 2329.85 2234.74 30.75 o 4 5 2 311.86 320.65 15.41 o 5 5 2 798.15 775.88 40.78 o 6 5 2 9.12 8.60 9.27 o 7 5 2 690.99 701.33 31.27 o 8 5 2 73.70 90.31 19.41 o 9 5 2 286.01 320.80 28.32 o 10 5 2 35.10 17.37 16.95 o -10 6 2 34.84 31.06 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