#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219819.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_2219819_Fobs loop_ _publ_author_name 'Yang, Zhong Nian' 'Sun, Ting Ting' _publ_section_title ; Dichlorido(2,6-dipyrazol-1-ylpyridine)zinc(II) ; _journal_coeditor_code CV2454 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1374 _journal_volume 64 _journal_year 2008 _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 93.079 _cell_angle_gamma 90.000 _cell_length_a 10.9630 _cell_length_b 8.0263 _cell_length_c 14.9430 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file cv2454Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 80606bm in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 248.49 _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 2 0 0 7733.55 7081.87 141.84 o 3 0 0 435.28 397.33 8.86 o 4 0 0 975.58 1012.29 21.23 o 5 0 0 515.59 498.16 18.05 o 6 0 0 21.12 15.60 3.79 o 7 0 0 3654.14 3695.50 106.92 o 8 0 0 679.59 663.69 25.33 o 9 0 0 776.29 738.56 21.06 o 10 0 0 2230.90 2128.33 49.77 o 11 0 0 1417.97 1369.98 35.37 o 12 0 0 1050.84 1012.78 28.99 o 13 0 0 832.30 756.71 36.74 o 1 1 0 8383.48 8870.66 220.01 o 2 1 0 3191.88 3372.78 59.46 o 3 1 0 4017.19 4147.75 52.33 o 4 1 0 698.11 714.30 11.55 o 5 1 0 442.58 414.21 10.29 o 6 1 0 256.30 233.07 5.39 o 7 1 0 160.39 170.26 6.18 o 8 1 0 2271.36 2296.58 41.38 o 9 1 0 117.84 95.61 8.59 o 10 1 0 237.66 220.72 8.62 o 11 1 0 924.58 934.16 27.07 o 12 1 0 736.50 692.44 26.43 o 13 1 0 60.93 64.76 6.79 o 0 2 0 208.25 190.21 4.51 o 1 2 0 4.30 1.44 2.44 o 2 2 0 14469.25 14943.64 303.47 o 3 2 0 3188.14 3354.78 42.69 o 4 2 0 2598.40 2728.22 35.21 o 5 2 0 671.86 748.83 11.02 o 6 2 0 503.09 505.43 9.61 o 7 2 0 1243.71 1314.96 21.26 o 8 2 0 101.74 83.02 5.04 o 9 2 0 125.07 127.58 8.20 o 10 2 0 164.28 156.95 22.19 o 11 2 0 1.31 0.00 4.42 o 12 2 0 39.31 41.93 7.19 o 13 2 0 74.37 67.54 6.91 o 1 3 0 6766.22 6906.94 86.61 o 2 3 0 5151.14 5533.69 78.57 o 3 3 0 3605.31 3860.80 55.74 o 4 3 0 245.32 241.68 4.65 o 5 3 0 258.12 246.50 4.93 o 6 3 0 348.62 339.89 22.65 o 7 3 0 6.12 3.63 2.30 o 8 3 0 8.60 8.34 3.83 o 9 3 0 719.66 688.85 21.47 o 10 3 0 1114.53 1040.41 89.87 o 11 3 0 331.68 330.26 14.85 o 12 3 0 111.41 118.77 10.02 o 13 3 0 51.19 56.17 8.80 o 0 4 0 9867.82 9593.17 342.22 o 1 4 0 842.88 829.76 12.22 o 2 4 0 9385.15 9637.71 135.86 o 3 4 0 910.69 1028.86 17.17 o 4 4 0 272.42 231.38 6.09 o 5 4 0 88.58 89.33 4.97 o 6 4 0 833.70 841.53 18.22 o 7 4 0 1455.47 1415.45 27.99 o 8 4 0 127.45 133.00 10.33 o 9 4 0 2143.38 2044.35 49.57 o 10 4 0 237.59 251.92 13.21 o 11 4 0 544.81 517.75 19.81 o 12 4 0 142.36 146.14 11.40 o 1 5 0 822.43 747.68 11.67 o 2 5 0 735.39 722.82 13.37 o 3 5 0 2070.16 2001.42 70.32 o 4 5 0 331.54 333.44 9.29 o 5 5 0 1104.64 1101.83 19.24 o 6 5 0 1738.68 1717.18 45.41 o 7 5 0 282.17 285.56 9.79 o 8 5 0 1367.69 1296.18 37.17 o 9 5 0 33.87 35.71 9.73 o 10 5 0 590.25 541.98 20.31 o 11 5 0 1.80 0.00 5.10 o 12 5 0 28.22 26.27 7.26 o 0 6 0 3.10 8.30 4.63 o 1 6 0 184.24 205.53 6.93 o 2 6 0 208.30 205.59 6.35 o 3 6 0 108.66 100.54 4.88 o 4 6 0 18.56 20.51 3.13 o 5 6 0 71.14 64.17 4.24 o 6 6 0 667.09 660.95 16.75 o 7 6 0 440.44 417.45 12.83 o 8 6 0 10.96 7.91 4.32 o 9 6 0 81.15 76.50 8.42 o 10 6 0 1.37 0.00 4.99 o 11 6 0 9.42 12.30 6.31 o 1 7 0 186.56 184.37 9.54 o 2 7 0 189.47 191.58 9.84 o 3 7 0 173.66 162.63 6.40 o 4 7 0 60.70 64.01 4.56 o 5 7 0 10.54 13.73 3.46 o 6 7 0 53.42 48.41 5.51 o 7 7 0 45.44 41.64 5.33 o 8 7 0 289.95 317.65 11.96 o 9 7 0 7.55 18.17 6.46 o 10 7 0 140.55 146.84 11.82 o 0 8 0 1050.15 1037.73 40.60 o 1 8 0 497.58 491.65 25.25 o 2 8 0 799.87 784.53 31.44 o 3 8 0 29.53 35.22 4.85 o 4 8 0 971.18 951.74 22.41 o 5 8 0 53.02 45.93 6.87 o 6 8 0 100.64 102.05 7.50 o 7 8 0 350.37 369.10 13.46 o 8 8 0 110.62 103.84 8.03 o 1 9 0 575.78 581.58 20.48 o 2 9 0 13.34 5.57 5.26 o 3 9 0 452.77 478.43 18.27 o 4 9 0 0.47 1.99 4.99 o 5 9 0 66.13 71.78 12.08 o 6 9 0 95.02 93.78 13.19 o 0 10 0 75.48 69.94 12.39 o 1 10 0 3.50 0.00 5.39 o 2 10 0 5.18 10.88 6.10 o 3 10 0 53.80 40.92 10.82 o -13 1 1 154.91 165.67 9.56 o -12 1 1 200.75 214.00 9.87 o -11 1 1 160.23 150.29 7.95 o -10 1 1 11.94 13.53 3.10 o -9 1 1 617.85 585.37 14.31 o -8 1 1 766.42 739.85 16.29 o -7 1 1 2145.05 2233.04 39.72 o -6 1 1 1090.67 1128.55 18.10 o -5 1 1 4442.42 4767.43 60.47 o -4 1 1 679.36 737.26 10.48 o -3 1 1 1434.43 1475.14 19.31 o -2 1 1 1249.05 1257.91 16.42 o -1 1 1 1188.95 1365.53 20.06 o 0 1 1 23099.19 20191.13 582.18 o 1 1 1 2140.79 2298.52 32.84 o 2 1 1 13907.81 12805.26 175.97 o 3 1 1 1292.68 1467.47 21.21 o 4 1 1 10547.33 10064.36 313.73 o 5 1 1 252.35 250.48 6.01 o 6 1 1 3305.91 3370.75 55.65 o 7 1 1 59.03 63.08 9.81 o 8 1 1 299.07 284.94 8.81 o 9 1 1 427.82 395.24 11.19 o 10 1 1 312.45 305.60 10.12 o 11 1 1 301.66 293.44 10.65 o 12 1 1 656.71 655.16 24.97 o 13 1 1 556.09 556.26 17.07 o -13 2 1 447.29 436.71 15.00 o -12 2 1 357.22 350.40 12.77 o -11 2 1 211.75 213.13 12.82 o -10 2 1 337.61 317.67 13.38 o -9 2 1 0.64 0.48 3.59 o -8 2 1 2078.33 2105.01 38.31 o -7 2 1 1193.77 1147.93 18.94 o -6 2 1 5306.92 5490.58 69.87 o -5 2 1 3882.41 4328.93 55.22 o -4 2 1 6792.30 7071.93 88.79 o -3 2 1 269.06 312.55 5.13 o -2 2 1 61746.40 55223.30 1955.25 o -1 2 1 1439.50 1588.21 20.79 o 0 2 1 2418.05 2592.68 51.12 o 1 2 1 7855.99 8155.21 101.61 o 2 2 1 1630.27 1848.67 27.13 o 3 2 1 11187.06 11151.15 168.56 o 4 2 1 402.44 399.32 6.48 o 5 2 1 13574.39 13479.51 248.72 o 6 2 1 157.70 145.94 4.43 o 7 2 1 1826.89 1761.90 29.83 o 8 2 1 229.47 229.13 7.76 o 9 2 1 364.68 359.55 13.89 o 10 2 1 80.89 66.12 6.87 o 11 2 1 471.27 462.01 17.52 o 12 2 1 142.12 145.47 10.51 o 13 2 1 53.99 71.66 10.50 o -13 3 1 118.02 116.01 10.85 o -12 3 1 142.39 127.17 10.28 o -11 3 1 56.77 51.78 7.33 o -10 3 1 99.06 89.21 8.95 o -9 3 1 117.21 106.68 9.26 o -8 3 1 9.42 9.32 3.89 o -7 3 1 1963.03 1895.84 38.19 o -6 3 1 359.81 310.98 15.15 o -5 3 1 4621.47 4666.19 59.63 o -4 3 1 31.74 43.34 3.10 o -3 3 1 2836.28 2723.89 40.07 o -2 3 1 320.02 377.69 9.35 o -1 3 1 59.93 49.12 1.74 o 0 3 1 947.46 977.67 13.57 o 1 3 1 234.21 229.09 5.14 o 2 3 1 1997.61 2133.35 31.64 o 3 3 1 590.09 622.25 11.39 o 4 3 1 5165.85 5369.57 68.11 o 5 3 1 1485.33 1542.70 21.17 o 6 3 1 4097.56 4132.28 84.59 o 7 3 1 1.44 0.40 2.03 o 8 3 1 176.74 166.84 10.06 o 9 3 1 1.43 0.00 3.79 o 10 3 1 145.96 149.48 11.57 o 11 3 1 419.65 377.95 28.07 o 12 3 1 68.49 86.00 10.21 o 13 3 1 129.62 117.75 15.45 o -12 4 1 4.19 11.93 6.05 o -11 4 1 0.85 0.00 8.37 o -10 4 1 150.18 140.66 10.22 o -9 4 1 266.80 243.87 12.31 o -8 4 1 69.82 61.67 4.98 o -7 4 1 370.50 348.44 12.96 o -6 4 1 779.86 807.57 22.47 o -5 4 1 452.77 464.34 15.08 o -4 4 1 394.44 442.66 9.19 o -3 4 1 9.57 25.72 2.35 o -2 4 1 280.90 294.56 6.78 o -1 4 1 1593.03 1603.15 21.86 o 0 4 1 175.40 175.34 4.38 o 1 4 1 73.16 71.67 3.88 o 2 4 1 123.39 115.40 5.95 o 3 4 1 2272.90 2491.16 42.64 o 4 4 1 1354.34 1429.52 22.95 o 5 4 1 799.05 839.47 24.33 o 6 4 1 29.26 28.68 3.40 o 7 4 1 458.15 421.71 11.53 o 8 4 1 112.78 93.81 12.26 o 9 4 1 0.21 0.00 4.04 o 10 4 1 61.08 61.00 7.72 o 11 4 1 16.87 18.00 6.16 o 12 4 1 45.18 35.74 7.70 o -12 5 1 134.67 136.88 11.66 o -11 5 1 35.45 38.22 7.35 o -10 5 1 4.65 2.11 4.90 o -9 5 1 239.56 220.09 12.00 o -8 5 1 81.50 94.99 6.26 o -7 5 1 66.65 75.87 5.38 o -6 5 1 179.61 173.22 7.46 o -5 5 1 1048.84 1040.15 18.47 o -4 5 1 223.03 225.26 6.48 o -3 5 1 299.03 259.67 6.89 o -2 5 1 20.10 18.80 2.38 o -1 5 1 378.63 340.14 7.05 o 0 5 1 74.15 73.04 8.22 o 1 5 1 504.82 530.79 8.97 o 2 5 1 1142.52 1148.34 20.64 o 3 5 1 0.64 0.59 1.77 o 4 5 1 2300.51 2476.69 38.18 o 5 5 1 1.46 8.91 6.36 o 6 5 1 258.43 263.66 9.04 o 7 5 1 234.93 220.96 8.59 o 8 5 1 388.23 376.18 17.21 o 9 5 1 8.63 14.52 5.24 o 10 5 1 10.82 6.80 5.42 o 11 5 1 20.80 15.61 6.25 o 12 5 1 25.83 27.17 7.21 o -11 6 1 125.12 115.72 10.91 o -10 6 1 41.52 51.52 7.89 o -9 6 1 0.45 0.00 4.50 o -8 6 1 600.90 618.45 16.78 o -7 6 1 136.78 138.44 12.65 o -6 6 1 1903.79 1825.81 58.16 o -5 6 1 10.64 13.02 2.93 o -4 6 1 4430.03 4540.02 80.99 o -3 6 1 813.74 802.56 15.89 o -2 6 1 1428.65 1343.25 58.09 o -1 6 1 9.91 11.54 2.63 o 0 6 1 165.76 153.86 7.90 o 1 6 1 72.03 62.67 3.54 o 2 6 1 64.27 64.69 4.55 o 3 6 1 2115.01 2079.56 54.50 o 4 6 1 233.39 229.26 7.07 o 5 6 1 1737.73 1703.86 34.47 o 6 6 1 482.11 504.97 13.98 o 7 6 1 1465.94 1454.35 30.12 o 8 6 1 116.18 124.20 7.48 o 9 6 1 216.02 226.08 18.21 o 10 6 1 55.52 54.09 8.24 o 11 6 1 2.00 4.24 5.82 o -10 7 1 37.29 42.14 8.03 o -9 7 1 45.36 40.81 7.45 o -8 7 1 0.38 0.00 3.64 o -7 7 1 368.08 391.50 13.13 o -6 7 1 252.83 249.66 10.29 o -5 7 1 2576.26 2563.97 61.53 o -4 7 1 124.03 145.16 6.33 o -3 7 1 1274.16 1285.17 22.87 o -2 7 1 499.72 500.01 20.08 o -1 7 1 30.05 27.20 4.95 o 0 7 1 153.57 151.71 8.88 o 1 7 1 11.81 4.90 3.77 o 2 7 1 520.52 506.34 18.28 o 3 7 1 90.43 83.26 5.95 o 4 7 1 1490.50 1489.12 25.95 o 5 7 1 123.40 136.33 6.23 o 6 7 1 960.98 992.67 22.89 o 7 7 1 102.28 100.71 6.92 o 8 7 1 557.26 586.76 16.87 o 9 7 1 57.49 65.84 8.76 o 10 7 1 42.42 49.72 8.48 o -8 8 1 26.49 30.64 5.78 o -7 8 1 0.62 2.47 4.26 o -6 8 1 3.16 2.37 3.73 o -5 8 1 13.47 15.54 4.36 o -4 8 1 42.97 39.23 5.19 o -3 8 1 27.02 19.71 5.33 o -2 8 1 57.36 54.42 6.91 o -1 8 1 135.65 148.82 12.26 o 0 8 1 45.61 46.77 6.62 o 1 8 1 74.40 73.96 7.54 o 2 8 1 20.98 16.98 5.39 o 3 8 1 219.03 210.18 20.76 o 4 8 1 57.42 72.52 7.45 o 5 8 1 56.68 60.29 7.44 o 6 8 1 11.04 13.17 4.40 o 7 8 1 13.39 18.47 4.85 o 8 8 1 39.93 37.82 5.97 o -6 9 1 34.26 38.41 7.49 o -5 9 1 182.87 224.19 17.98 o -4 9 1 163.59 165.74 10.92 o -3 9 1 108.85 111.89 9.44 o -2 9 1 0.27 1.46 7.51 o -1 9 1 1.31 0.00 4.54 o 0 9 1 57.66 58.69 9.58 o 1 9 1 31.65 43.03 7.23 o 2 9 1 6.84 3.17 5.31 o 3 9 1 7.53 3.61 5.38 o 4 9 1 136.08 137.49 10.18 o 5 9 1 120.00 125.19 14.42 o 6 9 1 236.80 293.76 20.82 o -3 10 1 106.75 105.98 14.19 o -2 10 1 118.30 115.84 10.33 o -1 10 1 0.74 0.00 5.12 o 0 10 1 1.13 6.08 5.47 o 1 10 1 97.20 103.68 9.94 o 2 10 1 31.19 27.38 6.99 o -13 0 2 11.35 8.56 7.84 o -12 0 2 175.33 190.62 11.05 o -11 0 2 152.77 141.53 9.29 o -10 0 2 3492.58 3488.51 76.30 o -9 0 2 804.07 776.15 28.05 o -8 0 2 4499.28 4775.40 100.07 o -7 0 2 8815.92 9712.79 196.33 o -6 0 2 550.70 579.73 11.81 o -5 0 2 1452.50 1501.24 26.34 o -4 0 2 829.00 909.80 17.09 o -3 0 2 1241.67 1465.50 25.80 o -2 0 2 82.66 101.85 2.94 o -1 0 2 20976.45 19683.42 617.37 o 1 0 2 8016.01 8625.67 239.48 o 2 0 2 9461.33 8999.59 189.78 o 3 0 2 18406.27 16437.09 1132.31 o 4 0 2 558.93 584.11 13.40 o 5 0 2 2996.66 3181.78 64.02 o 6 0 2 10470.39 10062.99 279.30 o 7 0 2 41.37 37.86 5.66 o 8 0 2 2146.90 1978.50 61.77 o 9 0 2 157.91 149.11 11.06 o 10 0 2 871.94 817.06 31.86 o 11 0 2 12.01 10.74 6.08 o 12 0 2 1057.93 1041.10 30.02 o 13 0 2 65.08 76.68 8.36 o -13 1 2 142.61 152.16 9.07 o -12 1 2 248.20 239.21 10.35 o -11 1 2 285.32 278.47 10.54 o -10 1 2 126.29 132.51 6.07 o -9 1 2 2669.49 2611.83 41.16 o -8 1 2 715.06 720.08 14.01 o -7 1 2 1306.47 1313.72 23.81 o -6 1 2 525.86 532.74 8.51 o -5 1 2 225.69 257.79 6.58 o -4 1 2 443.35 430.71 8.26 o -3 1 2 4515.32 4942.96 69.65 o -2 1 2 27578.32 27607.18 865.03 o -1 1 2 848.65 893.62 13.58 o 0 1 2 4714.95 4801.51 84.10 o 1 1 2 6.02 8.77 0.92 o 2 1 2 20632.68 18738.37 810.22 o 3 1 2 958.37 1057.41 17.80 o 4 1 2 2066.29 2166.37 38.14 o 5 1 2 2255.26 2406.87 40.42 o 6 1 2 191.36 204.71 5.73 o 7 1 2 2179.29 2171.45 84.49 o 8 1 2 9.10 7.67 3.82 o 9 1 2 1443.98 1349.63 32.20 o 10 1 2 1124.64 1051.29 22.91 o 11 1 2 1000.26 925.93 21.54 o 12 1 2 75.87 76.71 11.26 o 13 1 2 12.17 15.52 6.75 o -13 2 2 25.70 22.71 5.41 o -12 2 2 14.37 10.43 4.48 o -11 2 2 43.95 47.22 5.43 o -10 2 2 0.03 0.00 2.95 o -9 2 2 409.98 384.67 14.33 o -8 2 2 9.79 10.99 2.99 o -7 2 2 55.06 48.57 2.94 o -6 2 2 573.74 559.86 9.20 o -5 2 2 155.50 212.61 4.45 o -4 2 2 672.01 712.83 10.51 o -3 2 2 1797.26 1914.59 25.16 o -2 2 2 11740.67 12302.47 171.76 o -1 2 2 5114.73 5416.06 76.71 o 0 2 2 6116.12 6433.76 82.97 o 1 2 2 1317.11 1406.94 26.30 o 2 2 2 59.16 42.28 2.21 o 3 2 2 19.29 19.10 1.47 o 4 2 2 469.56 508.86 11.76 o 5 2 2 96.05 109.67 4.68 o 6 2 2 91.39 83.09 3.53 o 7 2 2 8.60 11.23 1.97 o 8 2 2 147.32 139.21 6.18 o 9 2 2 273.84 269.45 9.24 o 10 2 2 26.00 29.70 5.73 o 11 2 2 20.21 10.77 5.01 o 12 2 2 5.50 6.85 4.92 o 13 2 2 5.44 4.39 6.63 o -13 3 2 2.12 3.52 5.76 o -12 3 2 0.94 0.00 5.23 o -11 3 2 832.48 815.25 35.12 o -10 3 2 163.96 167.79 10.51 o -9 3 2 1016.19 1038.70 28.60 o -8 3 2 693.50 674.65 20.29 o -7 3 2 650.48 645.54 14.85 o -6 3 2 172.96 156.46 4.82 o -5 3 2 1888.57 2117.76 28.34 o -4 3 2 4521.24 4860.15 62.03 o -3 3 2 1090.09 1189.50 19.00 o -2 3 2 917.33 891.27 14.71 o -1 3 2 208.36 191.24 3.83 o 0 3 2 6777.80 6999.81 101.39 o 1 3 2 1179.64 1225.00 19.45 o 2 3 2 6272.16 6457.99 91.43 o 3 3 2 90.35 88.34 3.24 o 4 3 2 3876.25 4245.94 54.49 o 5 3 2 915.86 922.07 13.63 o 6 3 2 3.73 4.09 1.81 o 7 3 2 1031.41 1017.01 26.15 o 8 3 2 0.98 1.90 3.59 o 9 3 2 1764.55 1577.62 67.28 o 10 3 2 190.14 194.74 11.44 o 11 3 2 77.56 79.21 10.98 o 12 3 2 352.92 369.63 16.93 o 13 3 2 20.65 20.27 6.97 o -12 4 2 251.62 274.81 14.88 o -11 4 2 172.56 183.86 12.11 o -10 4 2 993.24 916.99 54.92 o -9 4 2 266.50 274.79 13.05 o -8 4 2 2978.45 2757.69 73.28 o -7 4 2 97.79 103.16 6.51 o -6 4 2 678.30 672.61 15.54 o -5 4 2 802.82 798.10 21.04 o -4 4 2 4600.74 4943.54 71.74 o -3 4 2 1867.27 1785.58 27.90 o -2 4 2 453.33 422.87 8.67 o -1 4 2 9649.10 9879.02 123.87 o 0 4 2 2.76 3.32 1.18 o 1 4 2 9952.87 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