#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232335.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_2232335_Fobs loop_ _publ_author_name 'Tan, Zheng-De' 'Tan, Feng-Jiao' 'Tan, Bo' 'Yi, Zhi-Wen' _publ_section_title ; catena-Poly[[(acetato-\kO)[4-(1H-pyrazol-3-yl)pyridine-\kN^1^]zinc]-\m-acetato-\k^2^O:O'] ; _journal_coeditor_code HY2465 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1512 _journal_volume 67 _journal_year 2011 _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 94.183 _cell_angle_gamma 90.000 _cell_length_a 16.3710 _cell_length_b 8.8526 _cell_length_c 9.5041 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8348 _[local]_cod_data_source_file hy2465Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.48 _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 3 0 0 13858.43 12474.85 104.12 o 4 0 0 28048.50 22803.43 193.33 o 5 0 0 526.18 831.16 26.48 o 6 0 0 8711.38 9269.19 118.39 o 7 0 0 11419.11 12617.05 163.62 o 8 0 0 1038.91 1057.27 32.63 o 9 0 0 2032.68 2105.22 53.36 o 10 0 0 5344.31 5529.86 109.72 o 11 0 0 2.88 -18.91 16.45 o 12 0 0 3075.30 3076.20 85.89 o 13 0 0 2061.39 2128.19 71.13 o 14 0 0 1565.62 1434.89 60.46 o 15 0 0 296.01 273.88 48.70 o 16 0 0 2115.27 2207.53 148.94 o 17 0 0 140.17 146.14 113.66 o 18 0 0 73.68 114.92 58.81 o 19 0 0 228.18 251.79 65.92 o 2 1 0 11309.42 9153.25 34.96 o 3 1 0 2685.21 2491.63 31.89 o 4 1 0 58.56 100.24 4.37 o 5 1 0 1913.60 1751.58 23.47 o 6 1 0 4770.97 5186.43 59.88 o 7 1 0 335.70 246.33 12.74 o 8 1 0 7171.37 7177.51 78.97 o 9 1 0 140.30 127.32 11.61 o 10 1 0 1674.48 1643.23 34.60 o 11 1 0 2816.91 2739.87 55.03 o 12 1 0 598.04 607.62 29.44 o 13 1 0 23.38 19.90 11.48 o 14 1 0 2410.31 2361.12 68.24 o 15 1 0 424.00 371.01 31.93 o 16 1 0 96.22 108.36 42.66 o 17 1 0 246.36 264.78 32.22 o 18 1 0 324.32 310.72 49.30 o 19 1 0 43.91 133.48 60.55 o 0 2 0 24501.10 20362.65 349.17 o 1 2 0 280.70 221.80 5.76 o 2 2 0 1200.53 1647.78 25.30 o 3 2 0 5299.42 6256.87 63.19 o 4 2 0 4725.19 5735.81 36.23 o 5 2 0 392.03 518.61 14.52 o 6 2 0 804.49 708.57 19.22 o 7 2 0 3282.02 3076.13 38.48 o 8 2 0 615.40 720.63 13.49 o 9 2 0 2347.69 2246.66 31.34 o 10 2 0 1590.51 1481.15 41.60 o 11 2 0 0.81 13.73 17.35 o 12 2 0 2004.64 2067.25 57.29 o 13 2 0 317.46 350.76 28.38 o 14 2 0 161.25 153.30 25.06 o 15 2 0 30.11 109.32 25.56 o 16 2 0 1019.44 888.54 51.10 o 17 2 0 0.77 16.09 29.87 o 18 2 0 68.20 85.09 31.78 o 19 2 0 109.80 179.09 55.99 o 1 3 0 3338.45 3500.68 45.44 o 2 3 0 5597.68 5449.33 61.92 o 3 3 0 315.68 323.33 8.62 o 4 3 0 2904.04 2785.69 31.48 o 5 3 0 370.25 309.74 13.49 o 6 3 0 530.70 517.07 15.01 o 7 3 0 343.15 378.90 22.16 o 8 3 0 250.13 259.97 15.98 o 9 3 0 195.62 196.17 17.39 o 10 3 0 151.06 165.48 18.63 o 11 3 0 598.84 595.00 30.82 o 12 3 0 0.83 38.89 19.34 o 13 3 0 192.47 235.38 26.73 o 14 3 0 26.86 27.90 18.05 o 15 3 0 119.79 144.80 27.28 o 16 3 0 4.89 -3.24 19.08 o 17 3 0 154.13 175.17 40.22 o 18 3 0 68.49 87.79 35.71 o 0 4 0 32.49 53.33 9.60 o 1 4 0 2.56 -0.24 4.38 o 2 4 0 25.42 39.54 7.01 o 3 4 0 45.68 47.98 8.69 o 4 4 0 425.33 482.48 12.89 o 5 4 0 2.98 4.05 5.02 o 6 4 0 81.96 97.87 10.73 o 7 4 0 2742.51 2692.26 61.06 o 8 4 0 343.60 332.33 25.55 o 9 4 0 31.98 33.99 9.77 o 10 4 0 289.85 236.06 18.87 o 11 4 0 237.12 239.23 27.22 o 12 4 0 2.20 -1.60 13.27 o 13 4 0 370.53 350.04 36.83 o 14 4 0 93.94 104.26 30.08 o 15 4 0 38.79 49.26 30.53 o 16 4 0 0.12 2.45 23.98 o 17 4 0 0.18 20.18 28.69 o 18 4 0 1.45 46.25 38.14 o 1 5 0 1766.63 1759.20 33.25 o 2 5 0 89.30 84.65 10.15 o 3 5 0 1889.32 2037.53 35.30 o 4 5 0 73.13 60.32 8.07 o 5 5 0 862.27 812.60 32.31 o 6 5 0 68.86 76.57 8.54 o 7 5 0 36.01 39.73 13.95 o 8 5 0 55.33 94.59 24.92 o 9 5 0 222.10 242.90 27.94 o 10 5 0 38.10 43.43 22.36 o 11 5 0 1487.22 1355.53 60.51 o 12 5 0 73.26 135.11 34.93 o 13 5 0 0.35 1.20 20.71 o 14 5 0 197.49 255.34 42.40 o 15 5 0 224.21 249.36 41.14 o 16 5 0 11.32 29.15 31.78 o 17 5 0 9.73 34.43 34.16 o 0 6 0 1921.51 1990.62 61.23 o 1 6 0 786.58 812.32 28.79 o 2 6 0 80.47 93.89 11.41 o 3 6 0 2742.13 2730.34 50.47 o 4 6 0 1073.30 985.51 27.02 o 5 6 0 202.71 188.66 13.96 o 6 6 0 849.67 872.79 32.03 o 7 6 0 411.45 409.96 36.55 o 8 6 0 340.26 317.30 32.40 o 9 6 0 260.65 260.08 33.24 o 10 6 0 933.80 934.21 61.03 o 11 6 0 0.03 -2.71 21.30 o 12 6 0 725.26 709.63 52.95 o 13 6 0 666.88 611.21 52.11 o 14 6 0 1.54 -10.84 26.09 o 15 6 0 91.21 160.46 40.36 o 16 6 0 225.49 300.57 63.31 o 1 7 0 1480.54 1495.15 41.43 o 2 7 0 1943.07 1969.68 46.92 o 3 7 0 283.46 243.54 20.29 o 4 7 0 1220.11 1253.38 45.22 o 5 7 0 722.82 741.16 41.50 o 6 7 0 32.42 38.52 17.19 o 7 7 0 536.60 507.80 39.44 o 8 7 0 491.58 512.99 43.18 o 9 7 0 13.16 61.41 26.65 o 10 7 0 20.98 111.39 71.40 o 11 7 0 1172.00 1192.27 67.86 o 12 7 0 101.66 143.92 38.42 o 13 7 0 210.30 204.91 41.82 o 14 7 0 336.07 274.57 48.34 o 0 8 0 1170.63 1119.93 61.37 o 1 8 0 113.50 91.29 23.78 o 2 8 0 24.81 54.83 21.92 o 3 8 0 599.27 579.59 36.85 o 4 8 0 612.20 587.83 36.90 o 5 8 0 135.28 159.26 26.02 o 6 8 0 590.63 596.92 38.18 o 7 8 0 174.98 185.90 34.54 o 8 8 0 18.29 31.65 26.48 o 9 8 0 77.36 35.54 29.89 o 10 8 0 728.55 690.04 58.31 o 11 8 0 8.07 5.65 25.65 o 12 8 0 430.99 401.88 53.62 o 1 9 0 411.64 429.20 64.36 o 2 9 0 333.81 301.64 35.09 o 3 9 0 438.26 438.98 45.74 o 4 9 0 1220.56 1137.38 63.90 o 5 9 0 313.22 342.43 45.54 o 6 9 0 68.62 88.42 32.57 o 7 9 0 116.16 202.85 41.41 o 8 9 0 585.80 608.13 58.36 o 9 9 0 34.04 40.49 36.92 o 10 9 0 16.05 12.16 34.43 o 0 10 0 212.05 203.37 62.55 o 1 10 0 48.89 63.65 34.21 o 2 10 0 84.80 133.48 55.94 o 3 10 0 270.83 256.27 38.07 o 4 10 0 228.63 204.06 44.88 o 5 10 0 145.55 137.63 40.13 o 6 10 0 201.40 174.88 41.97 o -19 1 1 61.83 82.24 38.21 o -18 1 1 90.81 128.11 36.34 o -17 1 1 13.32 75.28 41.38 o -16 1 1 692.43 614.89 42.49 o -15 1 1 51.97 46.61 21.99 o -14 1 1 37.47 34.86 13.74 o -13 1 1 20.35 56.88 27.81 o -12 1 1 749.06 751.94 26.66 o -11 1 1 1256.81 1322.97 32.29 o -10 1 1 683.31 735.70 24.65 o -9 1 1 43.34 46.24 11.62 o -8 1 1 153.71 171.64 12.97 o -7 1 1 2170.42 2403.78 33.87 o -6 1 1 1340.77 1251.67 20.53 o -5 1 1 597.82 558.32 11.78 o -4 1 1 2646.23 2704.88 27.45 o -3 1 1 5739.00 5415.59 44.27 o -2 1 1 9845.79 9221.74 80.90 o -1 1 1 966.18 821.03 8.55 o 0 1 1 2721.18 2407.23 33.05 o 1 1 1 6190.50 5808.45 62.87 o 2 1 1 125.72 119.81 5.51 o 3 1 1 8688.30 8123.29 55.03 o 4 1 1 665.61 639.72 8.73 o 5 1 1 1826.40 1814.69 29.27 o 6 1 1 6953.95 7160.28 78.09 o 7 1 1 750.78 739.24 17.96 o 8 1 1 188.48 234.76 11.14 o 9 1 1 882.38 895.36 23.18 o 10 1 1 859.34 855.37 25.27 o 11 1 1 7.29 1.99 8.16 o 12 1 1 112.81 79.67 14.88 o 13 1 1 175.66 201.79 15.92 o 14 1 1 291.16 365.86 35.77 o 15 1 1 7.90 12.03 16.62 o 16 1 1 50.20 111.26 25.10 o 17 1 1 2.07 60.61 28.70 o 18 1 1 48.91 82.39 42.87 o 19 1 1 175.86 145.93 45.18 o -19 2 1 39.45 92.40 46.04 o -18 2 1 235.42 310.70 48.10 o -17 2 1 476.36 452.88 41.31 o -16 2 1 70.21 136.71 29.85 o -15 2 1 337.50 342.25 31.90 o -14 2 1 157.79 197.39 26.96 o -13 2 1 1042.10 1003.61 41.44 o -12 2 1 88.75 108.61 12.82 o -11 2 1 1087.40 1038.47 26.58 o -10 2 1 467.47 456.03 27.88 o -9 2 1 2222.89 2288.11 37.43 o -8 2 1 2621.82 2634.08 40.90 o -7 2 1 2914.69 3250.71 40.81 o -6 2 1 243.66 183.84 7.69 o -5 2 1 11091.32 11281.75 87.53 o -4 2 1 7131.21 6804.24 61.61 o -3 2 1 1774.88 2116.22 36.56 o -2 2 1 2545.12 3252.54 26.86 o -1 2 1 118.47 216.95 5.12 o 0 2 1 12069.79 11665.66 79.31 o 1 2 1 1052.58 1107.55 14.87 o 2 2 1 273.09 294.69 7.44 o 3 2 1 263.58 346.82 9.48 o 4 2 1 96.27 142.64 6.19 o 5 2 1 2379.00 2658.09 41.05 o 6 2 1 2016.28 2255.57 50.48 o 7 2 1 1333.11 1421.96 33.48 o 8 2 1 1727.29 1680.25 39.87 o 9 2 1 2174.64 2199.39 50.34 o 10 2 1 113.11 137.49 23.86 o 11 2 1 3552.62 3557.51 78.24 o 12 2 1 694.71 681.22 33.47 o 13 2 1 69.64 117.37 22.03 o 14 2 1 6.88 41.47 31.87 o 15 2 1 424.28 400.56 38.15 o 16 2 1 20.50 -4.13 19.59 o 17 2 1 366.06 324.20 40.93 o 18 2 1 52.91 60.75 29.80 o 19 2 1 10.14 28.42 53.45 o -18 3 1 511.87 400.21 51.23 o -17 3 1 31.91 19.82 28.50 o -16 3 1 933.25 999.63 63.14 o -15 3 1 731.99 784.57 53.69 o -14 3 1 152.63 157.47 24.83 o -13 3 1 752.05 756.38 37.82 o -12 3 1 2432.18 2329.93 61.35 o -11 3 1 24.89 20.82 12.49 o -10 3 1 1353.28 1312.49 37.73 o -9 3 1 921.72 867.44 19.83 o -8 3 1 494.61 441.39 16.61 o -7 3 1 2937.80 3096.18 38.69 o -6 3 1 8313.54 8812.23 101.49 o -5 3 1 5209.89 5686.70 83.89 o -4 3 1 742.16 555.52 18.33 o -3 3 1 8609.48 7665.92 109.85 o -2 3 1 7869.87 7880.50 98.77 o -1 3 1 1158.18 1523.84 23.82 o 0 3 1 2430.25 1887.72 30.20 o 1 3 1 4244.08 4130.32 51.11 o 2 3 1 227.57 211.43 8.69 o 3 3 1 912.45 720.13 14.66 o 4 3 1 3145.23 3110.15 53.14 o 5 3 1 3200.93 3411.87 36.52 o 6 3 1 2420.54 2193.76 41.18 o 7 3 1 1846.84 1788.58 39.30 o 8 3 1 2.84 -4.44 9.25 o 9 3 1 3586.20 3724.78 72.57 o 10 3 1 1274.31 1252.45 43.27 o 11 3 1 763.05 727.84 35.11 o 12 3 1 1333.78 1318.81 79.11 o 13 3 1 24.74 76.09 23.99 o 14 3 1 156.13 175.24 28.21 o 15 3 1 293.60 291.13 34.55 o 16 3 1 509.79 467.78 55.60 o 17 3 1 2.23 5.08 23.11 o 18 3 1 131.98 176.41 59.75 o -18 4 1 248.73 333.88 53.01 o -17 4 1 731.09 662.24 63.95 o -16 4 1 254.03 252.24 42.12 o -15 4 1 825.21 822.74 59.26 o -14 4 1 486.06 525.50 44.25 o -13 4 1 751.46 665.62 46.47 o -12 4 1 769.00 784.00 47.57 o -11 4 1 1741.31 1633.63 65.64 o -10 4 1 595.79 616.80 36.62 o -9 4 1 1642.56 1626.70 60.77 o -8 4 1 2757.21 2606.35 46.16 o -7 4 1 1445.53 1330.31 49.43 o -6 4 1 89.75 73.40 14.17 o -5 4 1 15302.96 15469.16 171.24 o -4 4 1 6501.03 6485.45 87.10 o -3 4 1 1154.84 1225.71 21.42 o -2 4 1 2385.25 2637.95 39.63 o -1 4 1 11542.02 11393.03 109.00 o 0 4 1 572.33 562.74 15.47 o 1 4 1 5220.87 5434.87 63.34 o 2 4 1 4565.72 4472.64 55.53 o 3 4 1 1441.45 1591.13 28.22 o 4 4 1 3368.61 3356.95 46.11 o 5 4 1 5029.06 4958.52 59.21 o 6 4 1 438.48 423.45 20.64 o 7 4 1 2521.04 2498.96 49.87 o 8 4 1 4610.14 4324.30 81.69 o 9 4 1 1639.23 1599.87 43.25 o 10 4 1 14.64 13.09 12.47 o 11 4 1 1284.92 1298.75 45.80 o 12 4 1 1018.32 1056.79 45.49 o 13 4 1 71.61 76.53 21.91 o 14 4 1 302.40 285.44 33.73 o 15 4 1 242.66 252.92 40.82 o 16 4 1 0.98 4.05 23.18 o 17 4 1 441.32 386.33 81.88 o -17 5 1 12.34 36.59 35.74 o -16 5 1 295.46 310.02 47.02 o -15 5 1 352.86 361.97 52.51 o -14 5 1 1.97 69.63 48.21 o -13 5 1 481.95 484.11 45.14 o -12 5 1 750.27 713.08 49.62 o -11 5 1 4.58 13.09 51.95 o -10 5 1 644.33 628.32 40.78 o -9 5 1 2313.90 2320.25 76.64 o -8 5 1 44.15 63.15 20.17 o -7 5 1 3193.60 3118.37 60.31 o -6 5 1 3745.90 3731.73 68.34 o -5 5 1 460.28 484.04 22.88 o -4 5 1 2281.70 2184.83 54.65 o -3 5 1 3425.57 3472.24 49.04 o -2 5 1 1947.88 2209.99 37.43 o -1 5 1 432.54 382.41 16.19 o 0 5 1 2709.73 2654.30 44.19 o 1 5 1 277.74 313.94 21.63 o 2 5 1 1.34 17.59 8.00 o 3 5 1 602.66 515.84 18.91 o 4 5 1 3059.07 3111.90 49.89 o 5 5 1 68.98 93.91 11.64 o 6 5 1 882.76 862.22 21.86 o 7 5 1 2688.23 2633.71 53.88 o 8 5 1 408.60 371.13 22.53 o 9 5 1 1308.13 1268.40 38.70 o 10 5 1 690.14 675.39 30.83 o 11 5 1 706.76 603.65 43.97 o 12 5 1 555.71 509.02 43.83 o 13 5 1 472.04 457.18 44.04 o 14 5 1 17.74 -11.94 23.56 o 15 5 1 166.35 232.96 41.58 o 16 5 1 262.88 309.04 69.02 o 17 5 1 5.05 -9.73 28.93 o -16 6 1 102.81 23.22 32.34 o -15 6 1 150.36 126.12 42.71 o -14 6 1 657.01 632.38 61.83 o -13 6 1 36.40 25.79 27.16 o -12 6 1 102.77 176.39 35.13 o -11 6 1 533.48 563.07 46.52 o -10 6 1 729.02 781.06 74.76 o -9 6 1 179.89 154.36 28.62 o -8 6 1 1169.72 1095.40 51.41 o -7 6 1 1003.67 960.21 34.68 o -6 6 1 98.89 94.16 16.94 o -5 6 1 1230.05 1180.75 42.63 o -4 6 1 1641.88 1743.04 46.79 o -3 6 1 124.24 112.00 11.80 o -2 6 1 909.20 872.95 25.75 o -1 6 1 3141.79 3119.47 55.96 o 0 6 1 831.99 799.68 26.11 o 1 6 1 1686.43 1894.90 40.95 o 2 6 1 1286.04 1157.79 31.51 o 3 6 1 55.63 61.96 11.89 o 4 6 1 404.42 381.48 19.44 o 5 6 1 2555.51 2382.67 46.94 o 6 6 1 225.89 234.01 19.46 o 7 6 1 348.80 331.11 28.49 o 8 6 1 755.05 692.19 43.27 o 9 6 1 31.12 19.78 21.14 o 10 6 1 1.83 3.92 19.46 o 11 6 1 410.24 434.12 60.18 o 12 6 1 98.52 139.84 46.26 o 13 6 1 219.86 227.08 42.84 o 14 6 1 107.47 183.74 40.72 o 15 6 1 111.02 163.78 45.36 o -14 7 1 0.02 9.67 28.29 o -13 7 1 40.71 164.79 72.41 o -12 7 1 221.17 213.82 42.55 o -11 7 1 45.18 60.90 30.83 o -10 7 1 0.87 48.01 27.86 o -9 7 1 248.55 271.65 39.75 o -8 7 1 438.41 434.23 40.33 o -7 7 1 90.52 151.38 30.77 o -6 7 1 17.83 41.79 22.90 o -5 7 1 4.98 24.85 21.41 o -4 7 1 406.34 411.72 29.40 o -3 7 1 200.55 225.64 23.42 o -2 7 1 62.82 99.32 14.85 o -1 7 1 2.59 -7.09 10.62 o 0 7 1 41.50 55.09 14.58 o 1 7 1 9.47 31.21 16.28 o 2 7 1 170.48 157.40 17.20 o 3 7 1 30.68 41.07 13.40 o 4 7 1 185.01 220.78 18.04 o 5 7 1 4.21 2.12 11.22 o 6 7 1 157.68 163.29 22.10 o 7 7 1 44.72 90.63 25.07 o 8 7 1 24.30 81.63 36.66 o 9 7 1 1.73 5.79 20.41 o 10 7 1 92.53 155.54 71.52 o 11 7 1 26.58 12.34 29.45 o 12 7 1 0.88 14.87 27.63 o 13 7 1 21.84 27.56 30.68 o 14 7 1 0.02 54.86 35.32 o -12 8 1 1.73 56.42 36.67 o -11 8 1 42.85 13.88 28.14 o -10 8 1 20.99 62.39 37.10 o -9 8 1 6.03 -0.37 20.74 o -8 8 1 212.93 170.47 34.58 o -7 8 1 6.29 -1.40 18.49 o -6 8 1 13.98 34.45 28.22 o -5 8 1 29.90 12.60 17.32 o -4 8 1 17.88 32.81 18.91 o -3 8 1 115.57 126.11 26.53 o -2 8 1 65.86 60.07 19.94 o -1 8 1 0.24 8.09 13.81 o 0 8 1 54.50 64.66 16.98 o 1 8 1 0.94 73.01 23.75 o 2 8 1 497.97 460.26 27.74 o 3 8 1 23.23 27.41 15.22 o 4 8 1 183.10 188.15 25.67 o 5 8 1 27.12 49.60 20.11 o 6 8 1 237.99 246.70 34.62 o 7 8 1 6.68 -10.32 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