#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/50/2015038.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_2015038_Fobs loop_ _publ_author_name 'You, Zhong-Lu' _publ_section_title ; Di-\m-azido-bis{[1-(2-pyridylmethyliminomethyl)-2-naphtholato]zinc(II)} ; _journal_coeditor_code OB1242 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m432 _journal_page_last m434 _journal_volume 61 _journal_year 2005 _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 92.530 _cell_angle_gamma 90.000 _cell_length_a 7.5871 _cell_length_b 14.7464 _cell_length_c 13.6919 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file ob1242Isup2.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 274.06 _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 2241.59 2566.55 53.09 o 2 0 0 15415.75 17382.30 347.03 o 3 0 0 3250.97 3371.20 71.87 o 4 0 0 558.80 532.17 16.83 o 5 0 0 1001.75 911.29 33.32 o 6 0 0 903.97 845.49 33.63 o 7 0 0 1521.41 1530.64 53.76 o 8 0 0 0.31 26.69 15.87 o 9 0 0 372.51 332.04 40.16 o 2 1 0 31.51 32.94 2.87 o 3 1 0 160.63 154.01 5.95 o 4 1 0 176.65 159.13 7.17 o 5 1 0 97.58 93.66 10.16 o 6 1 0 192.24 188.22 18.39 o 7 1 0 1.56 1.21 6.91 o 8 1 0 26.70 21.05 9.50 o 9 1 0 7.44 6.04 13.89 o 0 2 0 21179.87 24790.80 849.74 o 1 2 0 4983.73 6161.11 107.14 o 2 2 0 2163.02 2096.82 38.98 o 3 2 0 500.44 476.40 18.65 o 4 2 0 2778.29 2535.04 49.25 o 5 2 0 2074.56 1979.77 41.30 o 6 2 0 308.99 299.22 29.78 o 7 2 0 690.59 747.99 33.51 o 8 2 0 138.18 123.42 14.04 o 9 2 0 200.30 205.72 19.41 o 1 3 0 1841.49 2297.14 47.27 o 2 3 0 1967.11 1962.79 37.05 o 3 3 0 69.53 57.12 4.54 o 4 3 0 1749.93 1708.64 35.33 o 5 3 0 3.29 5.68 3.95 o 6 3 0 216.73 203.69 13.51 o 7 3 0 214.64 209.81 17.10 o 8 3 0 153.85 126.12 14.22 o 9 3 0 28.63 16.17 16.07 o 0 4 0 1166.90 1153.58 31.23 o 1 4 0 183.56 178.49 6.28 o 2 4 0 6736.59 7121.60 125.24 o 3 4 0 1438.04 1439.85 29.59 o 4 4 0 1706.53 1712.84 35.69 o 5 4 0 1437.79 1471.44 32.95 o 6 4 0 158.06 137.85 15.00 o 7 4 0 81.97 88.00 14.48 o 8 4 0 5.32 -7.31 10.39 o 9 4 0 104.10 111.75 22.70 o 1 5 0 2543.87 2632.86 54.66 o 2 5 0 780.60 732.75 16.72 o 3 5 0 2223.95 2259.53 44.10 o 4 5 0 1569.39 1528.76 32.85 o 5 5 0 100.34 103.70 7.88 o 6 5 0 208.27 202.57 14.01 o 7 5 0 2.09 3.38 8.77 o 8 5 0 379.73 348.43 47.48 o 9 5 0 4.34 -8.18 16.76 o 0 6 0 44.74 25.94 4.51 o 1 6 0 4.00 3.48 2.24 o 2 6 0 1249.37 1270.71 29.69 o 3 6 0 4.10 4.64 3.14 o 4 6 0 443.04 428.14 13.98 o 5 6 0 564.15 553.72 17.19 o 6 6 0 34.62 59.86 15.52 o 7 6 0 173.77 185.01 56.88 o 8 6 0 1.43 -0.04 14.41 o 9 6 0 68.04 90.37 23.23 o 1 7 0 1872.05 1695.09 33.18 o 2 7 0 113.47 97.09 14.15 o 3 7 0 1694.53 1695.67 35.27 o 4 7 0 858.08 724.43 23.56 o 5 7 0 798.18 744.07 32.45 o 6 7 0 662.17 642.23 77.14 o 7 7 0 3.25 13.88 11.65 o 8 7 0 280.06 291.66 27.50 o 9 7 0 3.19 -4.34 27.66 o 0 8 0 1484.55 1566.67 44.59 o 1 8 0 31.41 28.41 3.75 o 2 8 0 483.45 469.87 20.26 o 3 8 0 409.19 414.64 20.49 o 4 8 0 92.00 114.51 10.57 o 5 8 0 331.31 341.05 22.75 o 6 8 0 107.10 109.03 24.03 o 7 8 0 94.67 81.87 17.37 o 8 8 0 0.06 4.35 16.03 o 1 9 0 3297.89 3267.55 72.41 o 2 9 0 573.99 551.46 19.39 o 3 9 0 1091.16 1029.28 30.45 o 4 9 0 1811.90 1844.55 48.32 o 5 9 0 531.32 534.29 28.52 o 6 9 0 396.96 436.53 28.34 o 7 9 0 55.90 51.31 15.27 o 8 9 0 245.10 278.46 29.63 o 0 10 0 134.85 161.90 20.48 o 1 10 0 91.69 97.28 9.28 o 2 10 0 21.29 8.91 6.49 o 3 10 0 16.41 18.81 6.88 o 4 10 0 15.19 9.90 7.41 o 5 10 0 34.01 16.09 11.24 o 6 10 0 17.45 18.85 12.38 o 7 10 0 36.43 28.77 17.16 o 8 10 0 0.09 7.34 20.31 o 1 11 0 5971.64 5956.34 159.30 o 2 11 0 244.92 226.55 24.41 o 3 11 0 709.61 734.72 25.91 o 4 11 0 629.32 639.47 25.35 o 5 11 0 560.66 524.40 30.66 o 6 11 0 264.63 288.23 26.05 o 7 11 0 2.66 7.72 15.71 o 8 11 0 239.44 269.98 48.41 o 0 12 0 2278.06 2471.03 108.52 o 1 12 0 706.48 764.82 34.87 o 2 12 0 350.38 381.83 47.12 o 3 12 0 1.57 -1.53 8.98 o 4 12 0 19.96 21.03 10.01 o 5 12 0 262.68 271.78 55.81 o 6 12 0 1.30 12.67 16.23 o 7 12 0 46.61 57.95 21.37 o 1 13 0 2836.37 2807.41 101.43 o 2 13 0 540.52 525.45 33.82 o 3 13 0 495.35 554.24 47.66 o 4 13 0 149.80 138.74 14.80 o 5 13 0 276.45 241.28 19.38 o 6 13 0 91.42 140.18 36.80 o 7 13 0 16.23 14.45 22.37 o 0 14 0 968.52 1095.16 64.90 o 1 14 0 121.69 140.33 18.80 o 2 14 0 54.08 49.96 15.54 o 3 14 0 256.15 224.95 43.98 o 4 14 0 58.10 86.20 16.60 o 5 14 0 252.92 240.01 25.65 o 6 14 0 0.24 -0.39 14.41 o 1 15 0 380.48 402.12 29.05 o 2 15 0 114.61 139.63 20.94 o 3 15 0 381.38 429.53 31.23 o 4 15 0 47.42 35.73 15.36 o 5 15 0 49.94 60.26 19.81 o 0 16 0 164.74 216.60 34.58 o 1 16 0 28.12 33.75 16.47 o 2 16 0 76.02 136.89 31.56 o 3 16 0 267.38 258.19 39.28 o 4 16 0 57.79 32.53 26.11 o 5 16 0 121.43 122.40 26.30 o 1 17 0 234.19 243.78 27.37 o 2 17 0 29.62 28.44 20.20 o 3 17 0 19.88 75.36 32.81 o 4 17 0 86.22 44.33 33.51 o 0 18 0 55.48 60.56 29.97 o 1 18 0 45.37 50.95 21.30 o 2 18 0 230.41 268.20 31.36 o 1 19 0 2.68 -8.87 31.74 o -9 1 1 2.61 -16.05 14.90 o -8 1 1 2.38 2.52 8.09 o -7 1 1 1193.02 1138.78 35.65 o -6 1 1 114.74 108.76 10.77 o -5 1 1 1922.72 1827.84 39.98 o -4 1 1 1089.91 1063.54 21.73 o -3 1 1 1852.59 1731.12 30.74 o -2 1 1 421.13 348.43 8.23 o -1 1 1 7625.65 9441.33 188.16 o 0 1 1 32863.13 38269.27 923.44 o 1 1 1 19.94 -6.36 4.24 o 2 1 1 16276.36 18242.98 315.27 o 3 1 1 2449.68 2459.65 38.19 o 4 1 1 494.38 454.07 12.08 o 5 1 1 715.55 609.76 15.78 o 6 1 1 408.96 369.22 14.51 o 7 1 1 888.33 812.11 28.44 o 8 1 1 0.99 10.95 8.17 o 9 1 1 406.25 392.46 31.16 o -9 2 1 149.23 117.39 17.06 o -8 2 1 186.22 190.89 19.79 o -7 2 1 123.31 126.08 17.97 o -6 2 1 590.45 561.89 21.49 o -5 2 1 40.12 36.08 5.48 o -4 2 1 1670.46 1699.23 34.99 o -3 2 1 1852.47 1966.48 38.12 o -1 2 1 2644.91 2947.67 61.07 o 0 2 1 393.25 464.06 20.30 o 1 2 1 8864.72 9957.02 196.24 o 2 2 1 265.40 317.36 8.76 o 3 2 1 939.19 922.95 28.95 o 4 2 1 2448.68 2499.40 70.34 o 5 2 1 207.95 194.87 10.12 o 6 2 1 382.41 364.23 14.43 o 7 2 1 0.02 0.08 7.00 o 8 2 1 94.77 118.25 14.05 o 9 2 1 24.17 25.99 12.83 o -9 3 1 55.57 53.55 18.67 o -8 3 1 1.10 -2.09 13.16 o -7 3 1 591.68 643.94 25.92 o -6 3 1 226.93 241.38 23.15 o -5 3 1 1836.34 1641.08 45.25 o -3 3 1 949.20 848.39 19.05 o -2 3 1 11249.70 12313.79 213.07 o -1 3 1 10.15 7.55 2.24 o 1 3 1 3211.30 3587.64 90.32 o 2 3 1 1567.14 1461.20 28.54 o 3 3 1 1970.51 2170.70 41.88 o 4 3 1 7223.58 7673.13 136.98 o 5 3 1 1184.35 1034.83 29.23 o 6 3 1 153.53 162.61 12.19 o 7 3 1 657.13 666.53 29.48 o 8 3 1 16.80 21.27 9.12 o 9 3 1 118.16 154.88 23.51 o -9 4 1 0.79 -12.90 15.28 o -8 4 1 494.43 399.89 28.71 o -7 4 1 14.59 10.16 6.70 o -6 4 1 124.07 120.68 14.36 o -5 4 1 123.21 124.72 13.76 o -4 4 1 1758.75 1763.70 36.48 o -3 4 1 1416.84 1510.63 30.80 o -2 4 1 8088.52 9701.28 169.14 o -1 4 1 1577.30 1629.07 30.62 o 0 4 1 452.37 471.30 11.94 o 1 4 1 991.57 975.77 28.76 o 2 4 1 714.24 659.18 15.19 o 3 4 1 739.95 733.70 17.54 o 4 4 1 3874.98 4180.45 77.91 o 5 4 1 214.28 205.15 14.19 o 6 4 1 552.91 522.72 17.62 o 7 4 1 0.12 -7.22 6.25 o 8 4 1 90.46 101.64 23.27 o 9 4 1 9.87 7.59 16.36 o -9 5 1 143.35 178.20 26.62 o -8 5 1 79.50 50.81 14.64 o -7 5 1 260.76 269.80 22.48 o -6 5 1 184.84 190.85 13.81 o -5 5 1 1365.30 1354.62 36.75 o -4 5 1 847.33 954.26 31.20 o -3 5 1 518.65 420.58 15.79 o -2 5 1 10351.17 11982.74 208.36 o -1 5 1 182.43 200.87 6.74 o 0 5 1 2647.55 2826.45 72.00 o 1 5 1 55.59 65.91 6.35 o 2 5 1 691.78 554.08 15.04 o 3 5 1 2219.09 2239.25 43.76 o 4 5 1 2136.88 2273.67 45.78 o 5 5 1 404.43 329.11 15.08 o 6 5 1 49.94 53.36 10.79 o 7 5 1 284.73 271.29 35.02 o 8 5 1 28.62 12.13 17.51 o 9 5 1 14.78 2.49 16.94 o -9 6 1 5.70 15.08 19.40 o -8 6 1 309.60 271.28 26.02 o -7 6 1 52.92 32.33 12.06 o -6 6 1 640.64 684.11 43.00 o -5 6 1 612.62 626.20 22.23 o -4 6 1 1284.48 1210.11 27.77 o -3 6 1 6654.07 7758.77 138.32 o -2 6 1 3750.04 4513.15 92.91 o -1 6 1 1198.31 1005.21 21.07 o 0 6 1 0.68 0.38 2.20 o 1 6 1 268.67 175.53 23.27 o 2 6 1 35.36 26.96 6.19 o 3 6 1 294.01 210.38 8.79 o 4 6 1 892.89 865.48 23.33 o 5 6 1 347.94 359.79 16.63 o 6 6 1 582.02 562.70 30.28 o 7 6 1 77.46 61.96 14.40 o 8 6 1 92.99 121.76 18.77 o 9 6 1 0.71 -17.57 17.32 o -9 7 1 93.41 105.51 36.26 o -8 7 1 1.90 -12.67 13.25 o -7 7 1 79.91 93.97 19.15 o -6 7 1 11.90 16.32 10.16 o -5 7 1 497.66 493.29 25.95 o -4 7 1 295.91 259.48 13.60 o -3 7 1 1869.18 2000.77 40.59 o -2 7 1 724.35 693.53 22.36 o -1 7 1 814.36 854.72 19.00 o 0 7 1 17.52 6.73 2.70 o 1 7 1 196.28 220.86 17.29 o 2 7 1 362.58 361.91 17.00 o 3 7 1 332.34 397.51 16.08 o 4 7 1 152.46 130.52 13.84 o 5 7 1 588.72 579.50 22.41 o 6 7 1 6.99 16.76 10.22 o 7 7 1 171.87 175.27 19.84 o 8 7 1 13.47 0.99 20.79 o 9 7 1 50.42 51.25 31.30 o -8 8 1 208.95 257.21 34.53 o -7 8 1 0.02 -4.63 18.62 o -6 8 1 873.72 878.86 38.99 o -5 8 1 234.79 244.41 19.99 o -4 8 1 1309.41 1316.13 36.65 o -3 8 1 3861.79 4213.54 93.21 o -2 8 1 3003.66 3315.86 62.07 o -1 8 1 1348.79 1096.19 23.70 o 0 8 1 0.11 -0.76 2.67 o 1 8 1 3582.11 3505.31 92.71 o 2 8 1 857.64 867.81 30.73 o 3 8 1 1770.66 1700.16 43.54 o 4 8 1 1298.58 1254.48 35.79 o 5 8 1 843.37 835.43 28.40 o 6 8 1 607.66 577.87 30.59 o 7 8 1 5.60 5.16 11.48 o 8 8 1 191.05 197.32 25.46 o -8 9 1 0.12 -8.09 17.52 o -7 9 1 6.38 1.68 11.71 o -6 9 1 0.85 -9.11 16.31 o -5 9 1 43.45 35.87 13.21 o -4 9 1 7.76 8.48 6.37 o -3 9 1 798.16 863.23 23.41 o -2 9 1 13.33 11.61 5.50 o -1 9 1 46.88 49.86 4.90 o 0 9 1 243.39 247.85 9.31 o 1 9 1 26.99 29.52 6.07 o 2 9 1 152.45 171.14 12.99 o 3 9 1 5.16 14.05 5.94 o 4 9 1 116.56 128.60 17.92 o 5 9 1 587.25 608.44 34.51 o 6 9 1 23.06 17.96 12.43 o 7 9 1 66.58 43.62 28.59 o 8 9 1 0.01 -10.98 17.11 o -8 10 1 296.61 269.92 30.87 o -7 10 1 6.82 -19.22 20.44 o -6 10 1 743.27 799.29 38.71 o -5 10 1 68.68 93.85 15.39 o -4 10 1 269.24 255.66 58.34 o -3 10 1 972.06 1054.66 27.68 o -2 10 1 140.26 144.17 10.69 o -1 10 1 4147.09 4133.51 122.24 o 0 10 1 12.60 12.71 6.51 o 1 10 1 3611.51 3655.39 81.12 o 2 10 1 302.15 313.20 18.51 o 3 10 1 1073.34 1015.62 50.58 o 4 10 1 904.52 928.02 31.00 o 5 10 1 674.93 723.73 34.79 o 6 10 1 505.10 449.78 30.07 o 7 10 1 1.87 10.95 13.57 o 8 10 1 267.47 342.21 61.13 o -8 11 1 0.58 6.92 29.44 o -7 11 1 0.98 -2.58 14.96 o -6 11 1 12.41 21.09 13.34 o -5 11 1 13.93 8.13 10.05 o -4 11 1 111.95 94.72 11.74 o -3 11 1 12.85 9.39 5.81 o -2 11 1 22.29 24.94 10.97 o -1 11 1 83.14 93.51 12.77 o 0 11 1 738.01 725.97 40.52 o 1 11 1 5.53 11.50 6.72 o 2 11 1 6.39 6.93 6.87 o 3 11 1 10.32 1.34 9.24 o 4 11 1 0.59 -4.03 7.54 o 5 11 1 5.23 7.67 11.29 o 6 11 1 30.35 36.16 14.82 o 7 11 1 15.37 34.96 18.05 o 8 11 1 2.41 -5.59 28.46 o -7 12 1 0.07 1.07 14.05 o -6 12 1 452.06 430.29 26.12 o -5 12 1 98.92 110.20 20.15 o -4 12 1 198.39 219.99 18.32 o -3 12 1 241.29 239.57 19.52 o -2 12 1 811.29 814.30 45.09 o -1 12 1 3627.00 3777.77 108.14 o 0 12 1 1362.40 1365.62 49.15 o 1 12 1 3341.68 3471.77 114.42 o 2 12 1 772.52 810.92 36.33 o 3 12 1 938.09 945.20 31.55 o 4 12 1 461.21 534.58 24.39 o 5 12 1 330.29 335.20 28.28 o 6 12 1 41.55 42.58 16.12 o 7 12 1 53.81 63.24 22.82 o -7 13 1 73.40 96.09 19.86 o -6 13 1 0.04 10.56 13.13 o -5 13 1 342.89 309.71 21.26 o -4 13 1 134.25 146.01 32.23 o -3 13 1 350.05 320.95 19.52 o -2 13 1 154.57 139.69 18.07 o -1 13 1 154.75 175.76 30.06 o 0 13 1 932.10 972.89 40.68 o 1 13 1 206.61 188.45 26.55 o 2 13 1 1043.13 1000.38 42.13 o 3 13 1 117.97 104.97 20.66 o 4 13 1 159.44 162.49 13.76 o 5 13 1 223.23 210.58 23.30 o 6 13 1 2.08 -0.73 15.64 o 7 13 1 72.97 59.00 24.29 o -6 14 1 103.26 125.24 30.77 o -5 14 1 112.19 112.07 20.70 o -4 14 1 65.46 83.14 17.24 o -3 14 1 520.40 496.73 26.62 o -2 14 1 1.50 1.10 12.38 o -1 14 1 512.19 509.33 42.65 o 0 14 1 65.00 67.58 15.56 o 1 14 1 6.07 1.98 11.93 o 2 14 1 601.09 651.30 34.23 o 3 14 1 622.28 643.03 35.61 o 4 14 1 69.96 91.96 16.93 o 5 14 1 96.50 106.20 16.41 o 6 14 1 81.84 61.60 22.00 o -6 15 1 2.78 -4.08 28.99 o -5 15 1 157.10 200.17 26.80 o -4 15 1 118.92 95.47 19.81 o -3 15 1 250.43 231.22 23.85 o -2 15 1 86.86 119.15 19.72 o -1 15 1 4.28 5.26 13.09 o 0 15 1 228.66 209.08 22.07 o 1 15 1 192.81 220.00 22.97 o 2 15 1 696.20 685.86 37.24 o 3 15 1 209.55 225.57 30.23 o 4 15 1 40.02 56.30 17.96 o 5 15 1 185.59 176.81 26.19 o 6 15 1 1.84 -20.84 29.61 o -5 16 1 5.15 8.85 20.46 o -4 16 1 138.94 130.54 26.73 o -3 16 1 149.71 141.49 22.17 o -2 16 1 0.66 -3.08 14.54 o -1 16 1 569.62 528.10 34.16 o 0 16 1 0.45 8.65 14.38 o 1 16 1 129.33 102.15 20.06 o 2 16 1 11.34 -2.07 14.86 o 3 16 1 598.82 569.06 41.01 o 4 16 1 2.97 -14.75 16.51 o 5 16 1 16.44 26.42 28.64 o -4 17 1 63.78 61.08 24.38 o -3 17 1 120.95 143.22 26.24 o -2 17 1 390.50 429.32 37.19 o -1 17 1 112.28 164.90 24.95 o 0 17 1 233.78 328.78 30.09 o 1 17 1 3.41 11.10 19.11 o 2 17 1 241.38 274.87 29.36 o 3 17 1 30.36 37.86 21.58 o 4 17 1 74.15 116.06 37.50 o -2 18 1 3.44 4.43 28.19 o -1 18 1 26.63 40.59 21.78 o 0 18 1 44.00 17.69 19.50 o 1 18 1 21.93 17.02 23.01 o 2 18 1 5.93 31.27 22.66 o -1 19 1 65.29 52.04 34.58 o 0 19 1 121.65 173.51 40.70 o 1 19 1 4.41 22.08 33.07 o -9 0 2 66.48 116.33 30.06 o -8 0 2 3.83 -15.56 10.37 o -7 0 2 1731.04 1722.61 59.68 o -6 0 2 1.50 10.71 7.87 o -5 0 2 1730.72 1693.77 53.70 o -4 0 2 1421.16 1611.69 49.39 o -3 0 2 1514.60 1445.63 43.03 o -2 0 2 476.04 342.18 23.45 o -1 0 2 1901.38 2280.42 59.05 o 0 0 2 5756.00 6842.90 233.27 o 1 0 2 4124.90 5021.74 101.94 o 2 0 2 75108.78 86209.46 1720.14 o 3 0 2 568.24 420.54 16.63 o 4 0 2 2162.18 2156.21 60.47 o 5 0 2 1547.99 1541.37 39.37 o 6 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