#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/49/2214978.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_2214978_Fobs loop_ _publ_author_name 'Liu, Chun-Sen' 'Zhou, Jiang-Ning' _publ_section_title ; Dichlorido{2-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine}zinc(II) ; _journal_coeditor_code BI2215 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2290 _journal_volume 63 _journal_year 2007 _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 90.967 _cell_angle_gamma 90.000 _cell_length_a 7.2813 _cell_length_b 15.2478 _cell_length_c 13.5034 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8008 _[local]_cod_data_source_file bi2215Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50405A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.37 _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 29054.06 28400.07 558.59 o 4 0 0 958.48 1044.34 29.92 o 6 0 0 26.75 13.29 19.84 o 8 0 0 277.25 293.13 37.23 o 1 1 0 12417.03 12209.69 243.18 o 2 1 0 1091.54 1007.36 17.03 o 3 1 0 4025.13 4006.53 55.22 o 4 1 0 13913.24 13498.31 194.80 o 5 1 0 1207.95 1130.41 77.05 o 6 1 0 9.57 -4.95 12.86 o 7 1 0 837.02 865.72 43.77 o 8 1 0 178.18 191.63 23.19 o 9 1 0 387.94 466.88 55.68 o 0 2 0 17947.00 16392.04 456.21 o 1 2 0 8255.34 8153.14 123.21 o 2 2 0 8152.94 8383.38 107.27 o 3 2 0 432.89 418.57 11.68 o 4 2 0 42.30 37.74 8.09 o 5 2 0 3620.87 3509.21 75.42 o 6 2 0 104.22 154.20 20.41 o 7 2 0 428.54 458.44 26.69 o 8 2 0 257.51 247.40 24.97 o 9 2 0 51.38 10.52 26.69 o 1 3 0 105.99 139.95 8.00 o 2 3 0 3671.84 3679.68 50.75 o 3 3 0 217.65 228.11 9.47 o 4 3 0 6152.78 6315.02 86.11 o 5 3 0 125.46 138.58 18.04 o 6 3 0 3.34 -6.05 16.17 o 7 3 0 15.72 28.33 25.26 o 8 3 0 1025.06 1068.36 39.77 o 0 4 0 21447.72 19847.02 554.43 o 1 4 0 7554.95 7375.74 148.37 o 2 4 0 918.49 955.88 18.40 o 3 4 0 370.21 339.65 11.67 o 4 4 0 538.28 568.46 15.58 o 5 4 0 490.19 476.79 43.14 o 6 4 0 2.01 -14.84 14.84 o 7 4 0 935.33 986.31 41.29 o 8 4 0 333.02 378.29 40.80 o 1 5 0 1510.45 1628.38 30.48 o 2 5 0 1695.13 1597.50 30.46 o 3 5 0 7298.25 7388.09 99.05 o 4 5 0 180.73 184.78 10.55 o 5 5 0 735.32 739.26 30.66 o 6 5 0 79.93 25.21 16.88 o 7 5 0 791.85 857.91 49.86 o 8 5 0 63.83 45.00 28.39 o 0 6 0 187.87 162.40 12.31 o 1 6 0 94.07 91.34 8.44 o 2 6 0 2734.60 2858.26 49.49 o 3 6 0 3796.27 3834.58 70.47 o 4 6 0 2338.51 2299.82 39.51 o 5 6 0 494.07 501.72 21.63 o 6 6 0 1197.73 1220.03 116.89 o 7 6 0 13.82 12.38 24.75 o 8 6 0 6.61 -4.66 25.85 o 1 7 0 3179.95 3078.89 69.73 o 2 7 0 944.04 918.35 24.03 o 3 7 0 5084.20 4826.47 146.31 o 4 7 0 167.66 172.73 12.18 o 5 7 0 28.56 17.94 16.04 o 6 7 0 46.27 27.89 22.04 o 7 7 0 2.17 -14.55 25.83 o 8 7 0 270.02 227.90 39.27 o 0 8 0 426.08 353.34 19.57 o 1 8 0 3943.40 3981.18 64.22 o 2 8 0 85.82 97.62 16.11 o 3 8 0 0.13 -0.61 8.65 o 4 8 0 286.36 299.24 17.27 o 5 8 0 1333.46 1281.87 41.54 o 6 8 0 696.70 682.26 58.22 o 7 8 0 317.30 249.93 35.59 o 8 8 0 124.94 117.33 81.81 o 1 9 0 431.32 368.56 14.66 o 2 9 0 3508.70 3423.92 86.79 o 3 9 0 9.37 4.05 9.96 o 4 9 0 3389.83 3309.57 62.41 o 5 9 0 156.06 170.33 22.98 o 6 9 0 167.51 116.88 27.62 o 7 9 0 49.02 49.79 27.63 o 8 9 0 74.49 116.44 47.17 o 0 10 0 2688.25 2621.32 93.90 o 1 10 0 1388.72 1438.85 78.20 o 2 10 0 102.70 125.23 14.00 o 3 10 0 794.66 765.89 26.42 o 4 10 0 129.47 121.93 15.41 o 5 10 0 2629.08 2533.04 69.66 o 6 10 0 131.54 134.50 30.77 o 7 10 0 223.57 215.23 44.49 o 1 11 0 4013.27 4154.00 83.76 o 2 11 0 2259.93 2207.76 53.56 o 3 11 0 1009.37 1074.39 34.78 o 4 11 0 6.95 -7.95 14.14 o 5 11 0 38.86 21.76 16.60 o 6 11 0 0.57 13.95 24.46 o 7 11 0 23.14 13.39 50.01 o 0 12 0 302.84 321.55 39.71 o 1 12 0 3.73 10.99 12.87 o 2 12 0 26.58 15.82 17.38 o 3 12 0 1219.26 1245.56 35.87 o 4 12 0 1257.97 1216.04 61.92 o 5 12 0 30.90 -7.74 26.40 o 6 12 0 1769.50 1607.94 94.20 o 7 12 0 44.80 36.30 36.42 o 1 13 0 344.98 314.63 28.82 o 2 13 0 96.66 100.14 19.24 o 3 13 0 979.67 1029.42 37.23 o 4 13 0 434.79 393.13 60.26 o 5 13 0 26.39 12.68 17.91 o 6 13 0 0.21 -19.37 27.55 o 0 14 0 342.07 320.36 41.50 o 1 14 0 996.38 962.45 44.21 o 2 14 0 178.13 120.89 23.22 o 3 14 0 283.39 283.02 23.56 o 4 14 0 568.81 550.23 41.53 o 5 14 0 25.43 19.83 19.19 o 6 14 0 657.62 672.63 56.04 o 1 15 0 8.96 12.59 18.19 o 2 15 0 896.94 861.43 44.15 o 3 15 0 6.84 -17.42 17.42 o 4 15 0 6.48 -21.51 39.56 o 5 15 0 30.79 40.15 21.69 o 0 16 0 137.59 103.90 34.93 o 1 16 0 538.42 554.35 39.37 o 2 16 0 223.90 214.15 27.89 o 3 16 0 4.02 -17.51 20.06 o 4 16 0 8.34 61.21 31.35 o 1 17 0 79.67 72.79 26.27 o 2 17 0 36.87 22.32 30.90 o 3 17 0 231.78 246.01 30.48 o 4 17 0 438.16 626.69 63.30 o 0 18 0 735.38 843.44 67.18 o 1 18 0 2.72 -19.15 22.33 o 2 18 0 16.85 59.58 22.68 o -9 0 1 87.45 94.79 32.88 o -7 0 1 4.88 2.10 21.62 o -5 0 1 1009.55 991.70 47.47 o -3 0 1 658.25 730.59 38.81 o -1 0 1 18233.76 17377.90 494.42 o 1 0 1 12819.96 11081.49 309.91 o 3 0 1 499.67 539.16 18.22 o 5 0 1 2175.36 2164.13 65.61 o 7 0 1 129.61 98.40 24.30 o 9 0 1 198.06 194.07 51.65 o -9 1 1 142.98 149.80 25.46 o -8 1 1 485.75 561.40 32.49 o -7 1 1 126.41 118.46 18.91 o -6 1 1 16.40 -7.64 13.57 o -5 1 1 21.75 24.44 14.65 o -4 1 1 9061.86 9096.69 134.79 o -3 1 1 1929.85 1840.94 33.08 o -2 1 1 19188.42 19041.21 264.71 o -1 1 1 1151.71 1164.40 22.45 o 0 1 1 7179.32 6909.81 137.75 o 1 1 1 313.87 331.57 13.20 o 2 1 1 5701.16 6110.74 79.62 o 3 1 1 708.95 745.04 15.56 o 4 1 1 2274.13 2062.71 36.91 o 5 1 1 1766.24 1802.05 41.07 o 6 1 1 9.46 -9.82 12.39 o 7 1 1 30.53 6.63 14.10 o 8 1 1 550.50 545.71 36.85 o 9 1 1 161.10 273.57 40.49 o -9 2 1 54.97 23.20 25.31 o -8 2 1 642.06 650.10 33.57 o -7 2 1 214.26 200.69 20.82 o -6 2 1 880.07 886.31 36.38 o -5 2 1 7.46 5.95 14.00 o -4 2 1 13768.35 13673.83 252.16 o -3 2 1 1077.42 1110.95 23.55 o -2 2 1 18569.65 18708.63 232.77 o -1 2 1 6393.24 6484.84 92.62 o 0 2 1 2725.39 3136.21 65.87 o 1 2 1 795.50 782.48 15.79 o 2 2 1 431.97 475.30 12.02 o 3 2 1 819.73 882.71 17.87 o 4 2 1 2168.52 2248.07 36.43 o 5 2 1 2.27 -7.25 12.48 o 6 2 1 460.16 465.44 24.75 o 7 2 1 837.56 778.69 42.28 o 8 2 1 545.92 605.11 39.44 o -8 3 1 137.88 121.21 21.70 o -7 3 1 1604.96 1586.55 51.77 o -6 3 1 1706.30 1645.35 49.97 o -5 3 1 645.21 598.34 27.51 o -4 3 1 550.28 527.72 17.88 o -3 3 1 8017.12 7909.02 103.58 o -2 3 1 3525.48 3682.44 50.68 o -1 3 1 13.02 20.35 5.82 o 0 3 1 2027.58 2119.72 39.41 o 1 3 1 393.76 419.89 11.60 o 2 3 1 7234.01 7580.53 98.57 o 3 3 1 12649.41 12659.77 161.93 o 4 3 1 1893.02 1894.14 32.54 o 5 3 1 3079.99 3161.88 70.25 o 6 3 1 322.87 325.12 32.66 o 7 3 1 520.52 552.08 28.43 o 8 3 1 50.34 4.36 23.55 o -8 4 1 60.39 13.33 21.24 o -7 4 1 12.13 -13.77 26.12 o -6 4 1 2254.63 2338.91 61.92 o -5 4 1 32.71 26.24 13.73 o -4 4 1 967.79 928.99 19.47 o -3 4 1 1082.71 1033.26 20.32 o -2 4 1 2032.94 2126.65 36.97 o -1 4 1 6631.30 6695.77 98.04 o 0 4 1 595.49 513.96 20.58 o 1 4 1 10192.64 9978.54 208.45 o 2 4 1 5244.84 5270.90 71.28 o 3 4 1 133.52 117.44 8.56 o 4 4 1 4623.99 4727.33 68.06 o 5 4 1 94.63 82.93 17.05 o 6 4 1 3646.09 3570.35 81.27 o 7 4 1 2.94 -6.04 21.27 o 8 4 1 93.35 63.04 23.25 o -8 5 1 278.66 307.84 38.11 o -7 5 1 308.78 376.64 57.17 o -6 5 1 73.07 83.35 18.58 o -5 5 1 52.33 46.48 15.38 o -4 5 1 1014.40 993.21 21.42 o -3 5 1 748.58 717.80 18.37 o -2 5 1 6319.33 6274.61 94.75 o -1 5 1 3900.28 4085.80 64.00 o 0 5 1 97.22 119.81 12.35 o 1 5 1 300.57 299.61 12.04 o 2 5 1 4242.37 4273.88 60.13 o 3 5 1 4384.23 4456.26 63.78 o 4 5 1 1874.05 1877.30 33.76 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6.80 -5.59 20.58 o 7 7 1 347.20 359.71 44.19 o 8 7 1 92.74 92.59 33.07 o -8 8 1 6.23 35.82 31.29 o -7 8 1 21.11 18.19 26.56 o -6 8 1 971.21 1008.80 52.13 o -5 8 1 4358.83 4383.70 92.39 o -4 8 1 127.17 119.50 13.25 o -3 8 1 425.06 407.96 18.57 o -2 8 1 328.54 356.95 16.54 o -1 8 1 291.50 346.43 15.50 o 0 8 1 4408.86 4442.61 70.51 o 1 8 1 988.77 968.20 27.95 o 2 8 1 2310.26 2510.44 47.82 o 3 8 1 2403.65 2490.80 48.97 o 4 8 1 0.91 -2.23 10.11 o 5 8 1 1952.38 1870.81 52.04 o 6 8 1 544.34 569.73 42.47 o 7 8 1 135.98 73.96 28.86 o 8 8 1 24.20 46.77 30.49 o -7 9 1 143.91 78.52 29.24 o -6 9 1 57.96 51.37 25.33 o -5 9 1 1.16 -9.72 13.63 o -4 9 1 23.13 13.61 10.82 o -3 9 1 1816.79 1696.52 38.39 o -2 9 1 156.40 147.88 13.32 o -1 9 1 10877.73 10908.33 187.36 o 0 9 1 934.58 992.34 28.66 o 1 9 1 1314.70 1250.84 33.80 o 2 9 1 16.16 16.21 9.95 o 3 9 1 770.38 833.89 26.84 o 4 9 1 32.06 23.12 12.04 o 5 9 1 502.03 486.48 29.12 o 6 9 1 173.64 154.37 31.07 o 7 9 1 20.37 4.86 25.52 o -7 10 1 62.72 33.37 61.35 o -6 10 1 634.26 609.42 46.45 o -5 10 1 624.95 604.13 30.72 o -4 10 1 391.29 425.47 26.72 o -3 10 1 114.92 112.34 14.30 o -2 10 1 448.95 452.94 20.48 o -1 10 1 1.24 0.71 10.10 o 0 10 1 5428.51 5562.37 88.32 o 1 10 1 454.21 446.62 17.69 o 2 10 1 2409.66 2514.65 57.27 o 3 10 1 141.47 162.95 16.22 o 4 10 1 809.10 773.69 27.61 o 5 10 1 30.14 34.85 17.64 o 6 10 1 290.39 315.22 53.44 o 7 10 1 0.46 -16.09 26.12 o -7 11 1 97.97 64.08 33.03 o -6 11 1 598.73 574.16 45.70 o -5 11 1 41.88 45.87 20.72 o -4 11 1 76.41 76.83 25.50 o -3 11 1 370.83 397.61 21.82 o -2 11 1 696.53 760.65 26.69 o -1 11 1 507.77 501.71 24.16 o 0 11 1 242.49 246.17 18.44 o 1 11 1 447.23 469.06 23.58 o 2 11 1 898.05 935.16 32.67 o 3 11 1 1236.56 1307.20 35.97 o 4 11 1 1019.94 1050.48 33.01 o 5 11 1 58.40 36.16 20.89 o 6 11 1 1.07 -13.45 23.93 o 7 11 1 3.20 -13.79 25.24 o -7 12 1 323.95 332.06 46.12 o -6 12 1 29.47 33.88 26.60 o -5 12 1 1730.83 1656.56 60.00 o -4 12 1 31.48 20.21 16.01 o -3 12 1 366.46 364.44 21.48 o -2 12 1 1105.16 1113.48 36.75 o -1 12 1 357.53 397.06 29.42 o 0 12 1 12.05 -4.21 15.98 o 1 12 1 788.63 718.38 37.05 o 2 12 1 606.06 620.86 28.82 o 3 12 1 364.53 379.19 31.95 o 4 12 1 1.05 -13.25 15.45 o 5 12 1 639.90 697.18 35.54 o 6 12 1 30.71 23.70 33.29 o 7 12 1 583.60 630.27 75.84 o -6 13 1 28.32 -24.40 26.05 o -5 13 1 4.88 -8.67 17.88 o -4 13 1 260.55 248.18 25.07 o -3 13 1 303.90 301.98 20.83 o -2 13 1 1911.26 1919.71 51.79 o -1 13 1 1592.74 1615.14 57.31 o 0 13 1 184.49 203.90 25.50 o 1 13 1 4.81 3.84 16.56 o 2 13 1 3188.49 3028.54 87.05 o 3 13 1 67.73 59.89 15.80 o 4 13 1 559.73 641.66 52.91 o 5 13 1 0.45 3.50 18.98 o 6 13 1 257.09 232.34 36.34 o -6 14 1 200.99 211.52 39.26 o -5 14 1 42.37 29.59 20.28 o -4 14 1 62.52 48.01 19.16 o -3 14 1 358.63 377.58 25.90 o -2 14 1 693.72 662.58 36.01 o -1 14 1 768.10 814.63 51.80 o 0 14 1 155.24 158.63 23.91 o 1 14 1 288.65 262.80 28.39 o 2 14 1 2261.14 2106.76 70.17 o 3 14 1 82.64 139.69 46.43 o 4 14 1 17.17 -21.18 21.37 o 5 14 1 129.61 121.99 23.92 o 6 14 1 284.57 298.61 41.35 o -5 15 1 18.50 8.38 20.88 o -4 15 1 5.34 -0.51 21.63 o -3 15 1 955.20 1067.57 47.22 o -2 15 1 73.48 84.14 22.83 o -1 15 1 321.36 384.40 33.42 o 0 15 1 97.88 70.60 20.89 o 1 15 1 88.56 70.03 20.83 o 2 15 1 86.23 70.24 22.16 o 3 15 1 1453.25 1403.43 57.06 o 4 15 1 286.97 231.09 42.99 o 5 15 1 14.04 -12.35 23.50 o -4 16 1 94.94 36.42 32.54 o -3 16 1 122.73 122.47 28.81 o -2 16 1 356.17 369.88 48.52 o -1 16 1 50.97 32.26 20.33 o 0 16 1 1023.87 1014.50 87.48 o 1 16 1 0.95 -0.10 19.41 o 2 16 1 787.56 813.18 43.99 o 3 16 1 8.56 26.88 21.62 o 4 16 1 40.60 58.52 34.04 o -4 17 1 28.35 33.14 34.93 o -3 17 1 183.00 228.79 29.87 o -2 17 1 636.32 634.66 39.97 o -1 17 1 308.22 339.40 34.59 o 0 17 1 0.57 -17.88 20.05 o 1 17 1 110.74 107.79 40.46 o 2 17 1 405.75 414.32 43.44 o 3 17 1 79.97 95.29 26.59 o 4 17 1 55.85 28.36 36.13 o -2 18 1 120.75 142.08 28.07 o -1 18 1 83.74 121.41 27.62 o 0 18 1 246.64 274.82 32.41 o 1 18 1 189.83 216.35 51.05 o 2 18 1 15.23 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