#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:29:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181243 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/21/2232112.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_2232112_Fobs loop_ _publ_author_name 'Li, Yue-Hua' 'Du, Lin' 'Li, Zong-Ze' 'Zhao, Qi-Hua' _publ_section_title ; Poly[trans-diaquabis[\m~2~-2-(pyridin-3-yl)acetato-\k^2^N:O]zinc] ; _journal_coeditor_code XU5324 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1441 _journal_page_last m1442 _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 105.928 _cell_angle_gamma 90.000 _cell_length_a 9.1753 _cell_length_b 8.6862 _cell_length_c 9.5744 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7520 _cod_data_source_file xu5324Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 98.86 _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 0 521.93 546.06 18.57 o 4 0 0 1204.74 1068.54 70.48 o 6 0 0 2188.92 2298.68 68.41 o 8 0 0 200.69 218.74 40.20 o 10 0 0 93.66 112.28 36.17 o 1 1 0 1476.82 1589.39 23.07 o 2 1 0 7148.42 7283.43 80.09 o 3 1 0 2062.76 2045.09 32.98 o 4 1 0 46.90 68.14 8.57 o 5 1 0 1462.27 1470.63 34.55 o 6 1 0 172.59 139.19 16.67 o 7 1 0 298.81 397.41 27.84 o 8 1 0 110.79 150.77 20.30 o 9 1 0 587.93 616.47 47.75 o 10 1 0 16.83 35.94 18.00 o 11 1 0 100.20 72.99 23.95 o 0 2 0 2322.66 2230.96 35.47 o 1 2 0 7145.86 7172.05 53.31 o 2 2 0 26.58 37.71 4.19 o 3 2 0 255.68 282.91 10.22 o 4 2 0 170.56 160.30 13.19 o 5 2 0 8.07 10.35 4.20 o 6 2 0 977.08 1032.12 37.19 o 7 2 0 175.81 162.04 19.43 o 8 2 0 778.13 831.73 35.82 o 9 2 0 14.14 24.03 10.82 o 10 2 0 171.97 220.85 34.36 o 11 2 0 7.04 2.36 13.12 o 1 3 0 7287.33 6942.72 55.90 o 2 3 0 120.47 123.03 7.52 o 3 3 0 37.80 31.69 6.51 o 4 3 0 81.74 79.34 7.24 o 5 3 0 1873.63 1896.76 47.72 o 6 3 0 957.99 975.06 36.81 o 7 3 0 144.28 135.85 18.03 o 8 3 0 63.74 43.60 14.17 o 9 3 0 266.36 233.74 27.53 o 10 3 0 2.35 3.29 10.17 o 11 3 0 29.50 32.43 20.94 o 0 4 0 2054.31 1932.62 37.10 o 1 4 0 100.63 83.04 6.47 o 2 4 0 3576.68 3399.57 38.13 o 3 4 0 259.75 278.75 12.89 o 4 4 0 1341.18 1318.81 37.65 o 5 4 0 0.89 6.59 5.68 o 6 4 0 292.39 309.56 46.53 o 7 4 0 14.97 3.55 7.42 o 8 4 0 427.94 397.78 31.26 o 9 4 0 0.46 3.59 9.14 o 10 4 0 71.17 55.57 19.42 o 1 5 0 671.46 688.35 16.71 o 2 5 0 0.66 2.54 3.42 o 3 5 0 1761.58 1703.79 30.44 o 4 5 0 266.53 270.67 17.42 o 5 5 0 512.82 469.84 27.13 o 6 5 0 499.21 455.60 28.79 o 7 5 0 729.86 546.64 33.41 o 8 5 0 63.30 9.72 11.04 o 9 5 0 83.39 48.90 25.27 o 10 5 0 0.64 3.11 12.67 o 0 6 0 1336.74 1401.47 50.55 o 1 6 0 61.90 55.65 7.02 o 2 6 0 704.89 775.87 21.41 o 3 6 0 46.78 42.78 10.06 o 4 6 0 718.15 741.86 28.39 o 5 6 0 7.82 4.22 6.65 o 6 6 0 215.68 209.36 22.23 o 7 6 0 5.74 12.30 11.22 o 8 6 0 98.78 136.16 27.77 o 9 6 0 7.01 -9.86 9.86 o 1 7 0 208.59 220.50 14.89 o 2 7 0 353.71 344.99 19.76 o 3 7 0 592.86 625.55 30.72 o 4 7 0 4.03 5.01 7.09 o 5 7 0 45.93 55.18 12.69 o 6 7 0 2.92 1.49 7.91 o 7 7 0 259.45 254.70 31.63 o 8 7 0 1.79 14.67 10.07 o 9 7 0 25.27 49.96 20.32 o 0 8 0 63.37 92.02 26.17 o 1 8 0 46.72 65.44 12.69 o 2 8 0 606.93 629.60 65.80 o 3 8 0 0.76 3.63 13.41 o 4 8 0 443.43 509.91 42.91 o 5 8 0 31.89 26.74 17.65 o 6 8 0 138.65 117.01 19.22 o 7 8 0 16.56 4.49 10.45 o 8 8 0 88.03 65.77 21.48 o 1 9 0 526.30 582.40 58.65 o 2 9 0 10.89 12.39 11.85 o 3 9 0 237.85 200.20 29.61 o 4 9 0 22.92 2.95 11.13 o 5 9 0 267.23 264.99 95.48 o 6 9 0 1.20 -2.45 11.30 o 7 9 0 113.26 111.27 36.86 o 0 10 0 46.55 60.11 25.02 o 1 10 0 89.05 71.25 28.58 o 2 10 0 312.96 355.75 41.78 o 3 10 0 0.06 -9.12 15.57 o 4 10 0 135.14 145.15 28.74 o 5 10 0 0.05 -2.75 13.29 o 1 11 0 8.66 31.77 16.41 o 2 11 0 4.61 -10.32 12.21 o 3 11 0 109.73 149.92 35.63 o -11 0 1 81.90 39.54 24.54 o -9 0 1 432.07 514.51 62.19 o -7 0 1 468.25 421.48 48.34 o -5 0 1 1321.22 1391.00 46.33 o -3 0 1 12.15 8.73 8.01 o 1 0 1 9772.59 9510.75 113.70 o 3 0 1 248.34 285.27 54.62 o 5 0 1 3115.92 3287.51 181.70 o 7 0 1 1287.60 1315.84 79.45 o 9 0 1 878.43 945.93 61.03 o 11 0 1 26.66 -15.83 15.83 o -11 1 1 0.47 -9.24 11.14 o -10 1 1 271.33 285.47 36.46 o -9 1 1 3.16 -6.43 8.11 o -8 1 1 601.30 631.36 71.64 o -7 1 1 5.88 1.35 6.17 o -6 1 1 66.26 50.23 10.67 o -5 1 1 233.35 247.32 17.45 o -4 1 1 4417.21 4248.13 75.24 o -3 1 1 1385.32 1366.40 34.63 o -2 1 1 7387.14 7314.88 65.45 o -1 1 1 449.39 484.93 10.65 o 0 1 1 6981.41 6850.00 58.73 o 1 1 1 329.73 326.95 8.41 o 2 1 1 127.21 121.97 7.09 o 3 1 1 354.20 343.31 12.36 o 4 1 1 1966.18 1971.37 38.30 o 5 1 1 0.71 0.70 3.87 o 6 1 1 2371.90 2414.50 51.42 o 7 1 1 113.77 124.64 22.85 o 8 1 1 2.77 -3.92 6.25 o 9 1 1 141.74 116.25 20.98 o 10 1 1 142.83 163.55 25.21 o -11 2 1 114.84 111.59 26.10 o -10 2 1 2.87 -7.35 7.35 o -9 2 1 317.65 306.92 25.11 o -8 2 1 5.74 4.53 7.44 o -7 2 1 287.73 294.95 37.78 o -6 2 1 5.07 6.00 7.07 o -5 2 1 1500.29 1502.54 30.89 o -4 2 1 1860.41 1974.79 32.99 o -3 2 1 3343.44 3301.14 41.40 o -2 2 1 59.50 75.61 5.34 o -1 2 1 1349.20 1328.55 18.58 o 0 2 1 2206.61 2143.37 23.61 o 1 2 1 7297.58 6953.32 68.28 o 2 2 1 77.27 73.48 7.40 o 3 2 1 28.14 20.72 5.00 o 4 2 1 57.92 41.60 8.61 o 5 2 1 849.80 812.21 34.36 o 6 2 1 94.49 97.06 14.58 o 7 2 1 249.38 231.92 30.40 o 8 2 1 122.98 103.62 18.24 o 9 2 1 48.55 45.16 18.77 o 10 2 1 48.16 40.22 15.08 o 11 2 1 51.51 62.80 34.03 o -11 3 1 19.01 20.35 13.65 o -10 3 1 272.50 303.22 42.62 o -9 3 1 22.37 11.04 9.27 o -8 3 1 734.77 773.62 49.62 o -7 3 1 1.37 7.18 8.61 o -6 3 1 533.82 511.02 27.39 o -5 3 1 134.31 144.80 11.03 o -4 3 1 275.70 260.66 12.48 o -3 3 1 119.62 104.42 10.78 o -2 3 1 1204.07 1152.52 19.77 o -1 3 1 955.32 959.42 16.61 o 0 3 1 778.12 746.37 14.74 o 1 3 1 10.49 8.75 3.91 o 2 3 1 6.80 4.96 3.56 o 3 3 1 176.31 209.97 13.55 o 4 3 1 1055.57 1092.48 38.19 o 5 3 1 16.27 6.71 8.07 o 6 3 1 735.83 724.62 43.26 o 7 3 1 161.95 160.74 20.10 o 8 3 1 569.23 554.49 37.01 o 9 3 1 37.66 9.02 11.47 o 10 3 1 237.26 301.40 47.08 o -11 4 1 36.01 58.69 32.44 o -10 4 1 0.23 8.73 14.16 o -9 4 1 211.71 228.83 32.74 o -8 4 1 53.35 38.17 11.38 o -7 4 1 562.61 624.02 43.32 o -6 4 1 785.17 771.40 31.96 o -5 4 1 774.41 785.97 36.85 o -4 4 1 15.86 5.20 4.33 o -3 4 1 2250.27 2262.07 33.62 o -2 4 1 234.20 232.13 10.62 o -1 4 1 2146.90 2181.12 39.82 o 0 4 1 2837.43 2856.23 43.84 o 1 4 1 2823.15 2722.31 36.38 o 2 4 1 1340.81 1340.68 32.15 o 3 4 1 1267.49 1256.55 31.28 o 4 4 1 267.58 255.64 17.24 o 5 4 1 1209.58 1174.42 39.81 o 6 4 1 148.14 164.26 19.37 o 7 4 1 455.13 422.45 30.80 o 8 4 1 2.16 -7.71 7.71 o 9 4 1 100.50 110.79 27.07 o 10 4 1 4.60 -11.46 11.46 o -10 5 1 19.58 -1.91 13.01 o -9 5 1 0.31 -5.01 10.40 o -8 5 1 58.77 44.42 18.11 o -7 5 1 60.70 52.62 15.92 o -6 5 1 322.41 320.51 25.31 o -5 5 1 16.85 12.02 6.16 o -4 5 1 1816.72 1791.63 37.74 o -3 5 1 89.91 105.23 11.99 o -2 5 1 2430.72 2403.01 35.94 o -1 5 1 112.76 113.42 8.71 o 0 5 1 1218.00 1257.57 24.76 o 1 5 1 0.16 -3.21 3.21 o 2 5 1 4256.63 4157.43 53.44 o 3 5 1 93.91 112.69 10.71 o 4 5 1 873.43 895.53 29.93 o 5 5 1 8.37 6.72 6.96 o 6 5 1 261.62 273.91 33.01 o 7 5 1 3.45 6.31 7.40 o 8 5 1 124.64 137.41 31.92 o 9 5 1 58.52 62.59 18.80 o -10 6 1 3.89 13.29 19.99 o -9 6 1 116.01 104.28 20.14 o -8 6 1 0.50 0.22 8.82 o -7 6 1 603.23 600.11 36.50 o -6 6 1 43.82 37.36 11.08 o -5 6 1 43.10 43.01 13.05 o -4 6 1 540.29 547.24 29.28 o -3 6 1 164.83 149.09 15.99 o -2 6 1 46.04 40.44 8.12 o -1 6 1 1271.64 1294.56 32.41 o 0 6 1 184.51 196.50 12.46 o 1 6 1 131.86 103.12 9.85 o 2 6 1 89.33 97.52 10.29 o 3 6 1 912.11 892.87 25.90 o 4 6 1 50.34 44.69 9.36 o 5 6 1 233.85 234.74 22.58 o 6 6 1 19.31 24.90 15.58 o 7 6 1 190.86 301.62 52.82 o 8 6 1 39.14 30.47 29.51 o 9 6 1 213.68 223.15 40.11 o -9 7 1 6.44 14.07 20.73 o -8 7 1 147.94 114.09 19.90 o -7 7 1 19.51 7.67 10.16 o -6 7 1 689.20 675.72 48.84 o -5 7 1 260.50 281.95 30.49 o -4 7 1 436.23 515.99 58.77 o -3 7 1 127.64 152.74 23.06 o -2 7 1 153.71 147.18 14.63 o -1 7 1 27.39 25.88 7.70 o 0 7 1 86.07 106.39 13.02 o 1 7 1 101.65 114.20 13.63 o 2 7 1 614.45 605.53 45.76 o 3 7 1 80.14 87.86 12.98 o 4 7 1 119.95 129.60 17.28 o 5 7 1 34.13 44.28 12.30 o 6 7 1 50.91 48.99 12.86 o 7 7 1 40.63 16.38 10.43 o 8 7 1 212.01 188.85 26.74 o 9 7 1 7.54 16.94 20.16 o -8 8 1 30.25 20.07 15.51 o -7 8 1 162.40 162.26 38.55 o -6 8 1 21.01 14.56 10.26 o -5 8 1 242.58 252.77 25.57 o -4 8 1 71.46 65.23 14.28 o -3 8 1 771.73 834.39 39.93 o -2 8 1 129.40 126.37 14.74 o -1 8 1 320.69 363.18 27.76 o 0 8 1 14.87 30.11 10.36 o 1 8 1 237.62 253.68 35.68 o 2 8 1 0.12 2.49 7.68 o 3 8 1 881.42 993.35 52.87 o 4 8 1 11.77 29.61 21.05 o 5 8 1 105.37 104.39 22.42 o 6 8 1 3.27 6.78 11.67 o 7 8 1 46.91 46.73 38.67 o -6 9 1 235.83 239.58 35.06 o -5 9 1 0.08 -12.96 17.56 o -4 9 1 10.23 3.69 10.67 o -3 9 1 8.09 1.89 10.65 o -2 9 1 219.51 235.57 32.37 o -1 9 1 2.42 3.12 7.65 o 0 9 1 464.37 558.52 36.10 o 1 9 1 10.39 3.01 8.91 o 2 9 1 487.04 591.81 47.42 o 3 9 1 1.57 0.05 10.58 o 4 9 1 255.83 248.81 35.32 o 5 9 1 0.18 8.64 12.73 o 6 9 1 34.20 11.48 13.51 o -5 10 1 231.35 268.73 57.57 o -4 10 1 8.82 18.74 20.56 o -3 10 1 83.66 75.80 21.76 o -2 10 1 67.64 66.78 20.14 o -1 10 1 90.64 92.89 64.94 o 0 10 1 13.93 33.11 19.52 o 1 10 1 135.08 206.22 38.17 o 2 10 1 0.55 -9.80 10.83 o 3 10 1 237.48 269.68 70.32 o 4 10 1 0.82 10.12 12.34 o 5 10 1 50.28 58.21 29.22 o -2 11 1 76.70 43.18 29.67 o -1 11 1 6.47 5.46 14.49 o 0 11 1 46.15 34.55 18.44 o 1 11 1 0.12 -2.73 12.30 o 2 11 1 76.10 87.43 24.11 o 3 11 1 0.13 -12.71 21.40 o -10 0 2 248.91 298.33 52.84 o -8 0 2 124.46 168.14 34.34 o -6 0 2 637.80 635.97 33.06 o -4 0 2 4647.14 4852.02 117.40 o 0 0 2 6964.05 6746.82 123.00 o 2 0 2 5212.43 5003.82 387.11 o 4 0 2 2694.60 2536.91 67.30 o 6 0 2 702.56 658.80 55.72 o 8 0 2 41.01 13.82 12.70 o 10 0 2 242.80 328.33 44.61 o -12 1 2 3.90 -6.73 20.61 o -11 1 2 125.51 104.90 22.83 o -10 1 2 0.26 5.62 10.60 o -9 1 2 283.23 255.48 30.84 o -8 1 2 34.83 43.08 11.22 o -7 1 2 277.27 293.62 28.98 o -6 1 2 167.24 232.21 23.55 o -5 1 2 672.39 642.24 30.13 o -4 1 2 116.14 153.77 14.90 o -3 1 2 7896.29 7511.30 142.10 o -2 1 2 2237.30 2343.37 33.36 o -1 1 2 557.03 562.18 11.58 o 0 1 2 330.09 360.47 9.77 o 1 1 2 1856.91 1910.08 21.69 o 2 1 2 24.45 35.92 3.95 o 3 1 2 1315.19 1252.70 18.74 o 4 1 2 180.86 205.27 12.69 o 5 1 2 2551.06 2688.75 75.68 o 6 1 2 59.44 51.48 10.66 o 7 1 2 762.20 828.35 40.38 o 8 1 2 29.75 20.97 9.75 o 9 1 2 16.40 3.07 9.40 o 10 1 2 5.50 -4.62 16.82 o -11 2 2 38.19 40.16 17.72 o -10 2 2 270.71 285.56 35.59 o -9 2 2 1.22 2.30 11.01 o -8 2 2 525.28 490.08 53.61 o -7 2 2 7.54 4.20 7.54 o -6 2 2 460.92 430.33 34.63 o -5 2 2 145.51 157.32 13.07 o -4 2 2 5194.38 5286.34 61.56 o -3 2 2 372.87 383.01 11.68 o -2 2 2 776.73 691.73 15.78 o -1 2 2 476.93 455.92 12.01 o 0 2 2 468.84 493.50 10.73 o 1 2 2 1538.09 1546.33 23.40 o 2 2 2 2102.88 2049.31 33.06 o 3 2 2 631.51 686.14 18.84 o 4 2 2 719.66 681.18 20.65 o 5 2 2 0.03 -1.88 4.15 o 6 2 2 882.07 886.89 28.84 o 7 2 2 11.20 9.39 7.48 o 8 2 2 75.17 109.13 19.75 o 9 2 2 47.10 47.52 15.22 o 10 2 2 159.69 170.73 43.81 o -11 3 2 156.90 137.05 26.44 o -10 3 2 11.77 4.69 14.22 o -9 3 2 365.08 428.50 40.67 o -8 3 2 29.05 38.04 10.81 o -7 3 2 877.29 884.08 35.27 o -6 3 2 0.65 5.37 4.58 o -5 3 2 1484.28 1470.00 31.36 o -4 3 2 133.59 144.67 9.31 o -3 3 2 2079.36 2080.55 28.96 o -2 3 2 1629.42 1693.90 22.94 o -1 3 2 4625.22 4689.41 54.81 o 0 3 2 981.19 1008.51 21.19 o 1 3 2 846.84 782.90 20.80 o 2 3 2 1206.88 1244.25 39.30 o 3 3 2 332.00 279.21 16.16 o 4 3 2 56.30 68.91 13.53 o 5 3 2 496.60 511.97 24.34 o 6 3 2 9.97 8.64 7.52 o 7 3 2 68.49 69.55 14.12 o 8 3 2 41.72 29.42 12.61 o 9 3 2 52.51 77.21 18.62 o 10 3 2 0.55 -5.78 10.85 o -11 4 2 4.40 11.88 14.05 o -10 4 2 18.71 6.92 12.15 o -9 4 2 1.92 15.75 12.00 o -8 4 2 173.79 190.08 35.03 o -7 4 2 26.78 27.38 24.33 o -6 4 2 334.30 380.17 20.84 o -5 4 2 223.03 255.82 15.88 o -4 4 2 932.82 885.14 22.68 o -3 4 2 64.90 81.44 7.14 o -2 4 2 2078.95 2097.91 29.23 o -1 4 2 458.98 452.48 12.23 o 0 4 2 1380.63 1392.10 25.46 o 1 4 2 1649.16 1776.15 35.21 o 2 4 2 3699.21 3445.58 60.46 o 3 4 2 145.82 156.27 15.42 o 4 4 2 1111.87 1173.93 33.81 o 5 4 2 155.98 164.87 15.98 o 6 4 2 646.58 620.84 34.83 o 7 4 2 21.46 19.46 9.98 o 8 4 2 275.68 268.75 28.70 o 9 4 2 0.17 0.41 10.79 o 10 4 2 59.64 31.81 24.88 o -10 5 2 22.66 8.58 11.00 o -9 5 2 133.90 110.22 23.46 o -8 5 2 8.00 2.39 7.61 o -7 5 2 212.83 195.39 21.59 o -6 5 2 166.09 168.38 21.33 o -5 5 2 195.71 198.93 19.13 o -4 5 2 216.69 210.12 15.15 o -3 5 2 2129.49 2109.79 41.36 o -2 5 2 62.15 65.45 9.10 o -1 5 2 465.04 452.28 29.39 o 0 5 2 71.28 63.34 9.56 o 1 5 2 558.24 503.99 19.32 o 2 5 2 939.32 975.26 33.80 o 3 5 2 2162.99 2203.31 47.25 o 4 5 2 45.37 41.75 9.57 o 5 5 2 821.87 810.99 30.93 o 6 5 2 7.36 12.63 8.48 o 7 5 2 407.32 438.63 33.48 o 8 5 2 0.56 9.47 9.40 o 9 5 2 153.33 131.55 22.40 o -9 6 2 24.29 27.65 17.03 o -8 6 2 321.72 309.92 29.88 o -7 6 2 0.31 8.74 8.22 o -6 6 2 1282.65 1224.77 52.39 o -5 6 2 90.77 75.10 13.72 o -4 6 2 77.85 80.01 11.03 o -3 6 2 6.35 11.37 6.20 o -2 6 2 771.01 760.86 25.85 o -1 6 2 8.79 5.88 6.91 o 0 6 2 1778.99 1729.24 39.55 o 1 6 2 36.66 23.22 7.94 o 2 6 2 244.93 214.48 17.33 o 3 6 2 604.68 588.80 22.91 o 4 6 2 166.97 196.57 18.84 o 5 6 2 3.93 1.78 6.70 o 6 6 2 55.59 60.10 14.04 o 7 6 2 22.80 11.26 9.40 o 8 6 2 170.92 132.54 21.37 o -9 7 2 95.91 88.62 23.42 o -8 7 2 2.29 -7.61 12.55 o -7 7 2 247.60 267.31 34.84 o -6 7 2 20.39 42.78 16.07 o -5 7 2 161.38 221.90 22.72 o -4 7 2 305.97 273.92 23.42 o -3 7 2 627.63 639.57 26.49 o -2 7 2 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