#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:46:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181093 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217386.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_2217386_Fobs loop_ _publ_author_name 'Ma, Chun-Yan' 'Song, Wen-Dong' 'Xi, Dan-Li' _publ_section_title ; Poly[[aqua(1-naphthylacetato)cadmium(II)]-\m~3~-pyridin-3-olato] ; _journal_coeditor_code ZL2087 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m31 _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 95.928 _cell_angle_gamma 90.000 _cell_length_a 14.9780 _cell_length_b 6.7324 _cell_length_c 15.7290 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file zl2087Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.50 _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 28697.89 29413.74 440.29 o 3 0 0 22300.72 21965.96 214.16 o 4 0 0 26.30 21.34 3.18 o 5 0 0 9858.25 9707.60 143.11 o 6 0 0 5037.26 4995.42 66.81 o 7 0 0 9788.45 9361.85 96.47 o 8 0 0 9288.38 9090.50 95.13 o 9 0 0 15647.01 15621.73 158.04 o 10 0 0 10507.97 10636.02 137.14 o 11 0 0 6542.28 6893.64 119.73 o 12 0 0 4856.90 4849.14 91.87 o 13 0 0 3467.45 3465.46 155.12 o 14 0 0 2196.02 2219.57 55.19 o 15 0 0 1240.14 1230.11 93.01 o 16 0 0 1165.04 1151.76 64.41 o 17 0 0 1823.34 1897.58 86.58 o 18 0 0 1091.94 1167.15 67.80 o 19 0 0 501.43 581.53 52.94 o 1 1 0 5988.04 6207.78 45.85 o 2 1 0 5202.06 5389.58 43.73 o 3 1 0 2604.68 2703.14 22.47 o 4 1 0 201.11 205.69 4.29 o 5 1 0 154.78 138.70 3.79 o 6 1 0 318.28 318.78 7.39 o 7 1 0 193.75 194.99 4.74 o 8 1 0 9.83 20.87 2.69 o 9 1 0 173.13 199.47 5.51 o 10 1 0 55.78 54.95 5.71 o 11 1 0 6.62 2.80 5.95 o 12 1 0 13.76 25.12 6.37 o 13 1 0 156.87 142.79 10.63 o 14 1 0 84.82 81.88 17.64 o 15 1 0 100.26 76.57 12.57 o 16 1 0 29.56 23.05 9.92 o 17 1 0 0.97 15.20 10.31 o 18 1 0 44.11 15.71 15.82 o 19 1 0 16.05 39.25 16.72 o 0 2 0 20792.57 21371.20 212.84 o 1 2 0 9800.10 9754.25 61.36 o 2 2 0 8597.01 9208.52 61.00 o 3 2 0 13901.61 14465.42 93.16 o 4 2 0 8222.70 9029.75 59.51 o 5 2 0 15366.37 16333.32 108.44 o 6 2 0 4314.95 4318.30 34.95 o 7 2 0 1675.79 1602.77 17.40 o 8 2 0 7018.89 7118.87 55.36 o 9 2 0 2483.96 2511.46 26.79 o 10 2 0 1694.56 1750.15 23.98 o 11 2 0 1095.54 1127.39 25.38 o 12 2 0 1801.51 1710.54 27.79 o 13 2 0 1788.03 1855.11 41.64 o 14 2 0 1433.65 1447.85 37.20 o 15 2 0 1046.61 1055.49 32.21 o 16 2 0 403.29 474.05 22.70 o 17 2 0 336.99 355.33 21.70 o 18 2 0 312.99 342.65 22.27 o 1 3 0 97.29 118.28 3.49 o 2 3 0 124.92 127.84 3.68 o 3 3 0 0.03 1.05 2.04 o 4 3 0 152.09 166.73 4.89 o 5 3 0 52.91 70.19 3.84 o 6 3 0 311.35 324.71 6.26 o 7 3 0 263.19 277.62 6.47 o 8 3 0 234.88 255.84 7.22 o 9 3 0 35.75 45.57 4.91 o 10 3 0 562.61 575.61 15.06 o 11 3 0 503.84 531.92 17.36 o 12 3 0 216.29 241.82 15.18 o 13 3 0 14.79 16.33 8.69 o 14 3 0 56.13 70.49 14.92 o 15 3 0 50.83 38.98 14.35 o 16 3 0 11.13 2.55 19.51 o 17 3 0 4.33 -1.26 12.27 o 18 3 0 0.05 -13.07 12.33 o 0 4 0 332.76 396.32 8.52 o 1 4 0 918.90 952.51 10.31 o 2 4 0 524.37 518.17 8.14 o 3 4 0 36.70 33.02 3.16 o 4 4 0 111.20 116.15 4.64 o 5 4 0 54.22 67.16 3.73 o 6 4 0 0.21 5.70 3.01 o 7 4 0 115.38 136.20 5.76 o 8 4 0 31.38 37.13 4.46 o 9 4 0 96.50 117.71 9.95 o 10 4 0 587.42 558.52 22.00 o 11 4 0 228.41 269.95 20.97 o 12 4 0 12.71 31.20 10.40 o 13 4 0 0.33 2.48 8.74 o 14 4 0 0.10 5.45 15.13 o 15 4 0 62.28 44.20 24.69 o 16 4 0 49.51 57.10 17.40 o 17 4 0 13.80 19.29 14.41 o 1 5 0 213.38 237.69 7.52 o 2 5 0 0.02 -2.81 5.83 o 3 5 0 0.02 -4.41 5.05 o 4 5 0 1.15 1.17 5.26 o 5 5 0 70.29 79.48 8.43 o 6 5 0 25.74 32.16 6.75 o 7 5 0 107.70 106.20 10.96 o 8 5 0 18.89 31.69 9.59 o 9 5 0 51.19 37.50 10.89 o 10 5 0 50.44 59.96 12.35 o 11 5 0 85.22 96.82 13.81 o 12 5 0 13.15 10.49 9.59 o 13 5 0 20.03 35.35 12.08 o 14 5 0 7.83 10.23 12.82 o 15 5 0 8.57 21.30 15.07 o 0 6 0 83.46 88.07 33.34 o 1 6 0 1995.23 2035.42 63.17 o 2 6 0 2941.29 2938.70 41.92 o 3 6 0 3088.94 3033.44 48.93 o 4 6 0 6357.01 6376.87 110.18 o 5 6 0 5061.93 4929.80 69.34 o 6 6 0 3605.95 3592.19 56.85 o 7 6 0 2304.37 2284.73 64.12 o 8 6 0 1853.31 1881.83 45.25 o 9 6 0 1251.85 1235.57 36.58 o 10 6 0 1042.90 1122.51 35.72 o 11 6 0 958.92 973.05 33.82 o 12 6 0 568.89 595.02 26.87 o 13 6 0 688.58 746.97 31.44 o 14 6 0 681.60 737.78 46.16 o 1 7 0 71.92 110.16 13.12 o 2 7 0 21.33 33.68 10.77 o 3 7 0 41.47 48.57 10.84 o 4 7 0 65.07 44.54 10.87 o 5 7 0 28.67 27.75 17.08 o 6 7 0 44.92 48.64 15.21 o 7 7 0 10.41 6.40 13.73 o 8 7 0 0.23 13.65 12.41 o 9 7 0 13.65 27.05 16.52 o 10 7 0 20.92 21.38 19.99 o 11 7 0 0.24 -10.17 16.43 o 0 8 0 1918.69 2081.71 64.72 o 1 8 0 1840.56 1960.46 42.71 o 2 8 0 1621.66 1777.57 40.65 o 3 8 0 1787.34 1683.12 46.01 o 4 8 0 1597.30 1803.66 58.44 o 5 8 0 1353.31 1441.74 73.71 o 6 8 0 1589.26 1499.64 76.67 o 7 8 0 1423.87 1468.43 75.02 o -19 1 1 163.60 221.71 26.70 o -18 1 1 237.39 252.18 19.96 o -17 1 1 296.84 369.55 21.68 o -16 1 1 440.88 526.62 23.80 o -15 1 1 819.28 800.09 23.14 o -14 1 1 1101.55 1139.89 26.57 o -13 1 1 866.12 854.90 22.01 o -12 1 1 1290.74 1256.60 26.13 o -11 1 1 1351.76 1316.64 22.13 o -10 1 1 3156.88 3129.72 39.05 o -9 1 1 6750.83 6720.56 52.34 o -8 1 1 6673.62 6858.89 52.48 o -7 1 1 7901.01 7952.15 59.00 o -6 1 1 7913.44 7877.25 54.63 o -5 1 1 3565.87 3494.17 27.85 o -4 1 1 5407.18 5713.65 41.83 o -3 1 1 14872.37 15789.22 122.95 o -2 1 1 31741.26 32023.52 285.27 o -1 1 1 13758.54 15214.77 94.89 o 0 1 1 14062.77 14511.07 174.33 o 1 1 1 2767.99 3080.70 28.58 o 2 1 1 6413.66 6311.40 54.15 o 3 1 1 44459.90 44924.36 328.20 o 4 1 1 1444.20 1263.38 12.37 o 5 1 1 10805.10 11378.92 80.74 o 6 1 1 12641.55 12944.64 92.10 o 7 1 1 6613.35 7095.65 50.78 o 8 1 1 10317.49 10577.51 73.62 o 9 1 1 2025.08 2096.53 28.92 o 10 1 1 2352.95 2276.05 25.36 o 11 1 1 4119.56 4125.02 44.80 o 12 1 1 3015.22 3072.48 46.11 o 13 1 1 2173.51 2088.24 43.96 o 14 1 1 1448.03 1389.98 35.38 o 15 1 1 1201.15 1179.46 33.48 o 16 1 1 1140.59 1115.81 125.26 o 17 1 1 632.03 646.60 35.50 o 18 1 1 297.97 370.34 30.71 o 19 1 1 230.18 284.32 57.94 o -18 2 1 242.04 284.33 26.28 o -17 2 1 357.86 377.46 22.45 o -16 2 1 231.97 249.08 26.46 o -15 2 1 89.26 99.16 13.37 o -14 2 1 811.77 766.38 26.75 o -13 2 1 936.75 964.79 23.81 o -12 2 1 1658.99 1559.10 30.09 o -11 2 1 2468.05 2415.73 34.08 o -10 2 1 1562.98 1442.04 23.72 o -9 2 1 2984.13 2886.15 30.62 o -8 2 1 4163.47 4093.14 32.59 o -7 2 1 2756.15 2699.62 22.96 o -6 2 1 4013.86 4113.80 31.53 o -5 2 1 2519.36 2408.82 20.23 o -4 2 1 1289.28 1207.98 10.95 o -3 2 1 5237.02 5269.91 53.17 o -2 2 1 3209.46 3129.25 19.88 o -1 2 1 3717.81 3567.78 24.55 o 0 2 1 4971.61 5058.60 40.14 o 1 2 1 9270.25 9128.32 60.11 o 2 2 1 3833.53 3798.85 31.38 o 3 2 1 7979.62 8169.70 56.67 o 4 2 1 8363.68 8608.74 66.50 o 5 2 1 4493.46 4546.92 38.48 o 6 2 1 6781.27 6923.46 49.67 o 7 2 1 1534.88 1456.86 14.88 o 8 2 1 1862.86 1761.24 17.52 o 9 2 1 1230.09 1212.61 15.13 o 10 2 1 370.52 378.59 10.47 o 11 2 1 224.43 217.91 18.52 o 12 2 1 93.05 92.01 9.33 o 13 2 1 183.88 198.91 15.09 o 14 2 1 825.80 848.35 33.24 o 15 2 1 642.40 643.76 25.11 o 16 2 1 269.91 301.01 19.69 o 17 2 1 263.84 275.85 23.88 o 18 2 1 57.71 89.29 19.48 o -18 3 1 5.30 25.58 16.47 o -17 3 1 3.79 5.90 22.73 o -16 3 1 34.31 41.28 15.37 o -15 3 1 4.09 10.63 11.42 o -14 3 1 0.32 7.31 25.34 o -13 3 1 102.73 118.77 17.88 o -12 3 1 1.26 5.88 5.52 o -11 3 1 244.95 253.80 11.25 o -10 3 1 530.61 550.36 14.76 o -9 3 1 664.52 639.60 15.23 o -8 3 1 2068.46 2245.15 24.97 o -7 3 1 3082.83 3207.25 25.45 o -6 3 1 3581.76 3634.06 27.54 o -5 3 1 2505.59 2569.40 21.38 o -4 3 1 807.76 1009.26 10.06 o -3 3 1 1213.35 1489.32 12.34 o -2 3 1 87.68 117.93 3.35 o -1 3 1 1.35 8.63 2.05 o 0 3 1 2067.69 2163.81 16.99 o 1 3 1 1721.32 1865.36 17.38 o 2 3 1 2255.96 2320.57 19.80 o 3 3 1 3555.46 3639.48 28.67 o 4 3 1 771.59 824.35 8.82 o 5 3 1 219.23 220.43 4.76 o 6 3 1 135.94 162.96 4.76 o 7 3 1 0.79 12.36 3.94 o 8 3 1 127.27 173.63 10.37 o 9 3 1 216.17 235.40 8.03 o 10 3 1 1110.58 1117.17 21.61 o 11 3 1 2864.53 2774.16 44.85 o 12 3 1 1834.55 1775.25 34.41 o 13 3 1 183.15 229.23 14.00 o 14 3 1 11.61 1.69 8.76 o 15 3 1 6.65 -1.84 8.78 o 16 3 1 54.21 48.28 15.10 o 17 3 1 9.06 -0.62 12.35 o 18 3 1 33.58 40.39 22.21 o -17 4 1 367.80 415.64 32.35 o -16 4 1 291.92 297.05 27.97 o -15 4 1 693.13 640.13 35.00 o -14 4 1 680.78 680.67 34.07 o -13 4 1 1474.19 1449.54 51.97 o -12 4 1 1605.22 1562.99 50.73 o -11 4 1 592.85 611.11 35.42 o -10 4 1 1377.30 1367.70 28.69 o -9 4 1 1591.28 1476.19 43.12 o -8 4 1 2901.63 2840.15 39.82 o -7 4 1 4004.13 4049.12 36.04 o -6 4 1 2271.36 2278.13 20.49 o -5 4 1 5304.61 5386.56 39.70 o -4 4 1 6438.80 6659.72 48.40 o -3 4 1 6343.64 6353.75 42.51 o -2 4 1 7725.18 7789.69 50.12 o -1 4 1 6158.57 6101.06 39.10 o 0 4 1 6425.29 6434.71 46.08 o 1 4 1 5292.42 5260.52 40.40 o 2 4 1 3560.16 3352.01 29.29 o 3 4 1 2164.60 2000.49 20.18 o 4 4 1 2089.83 2049.89 19.04 o 5 4 1 3498.26 3440.32 28.15 o 6 4 1 2272.50 2189.43 19.97 o 7 4 1 1015.90 1014.00 13.06 o 8 4 1 1004.00 944.24 17.58 o 9 4 1 1155.84 1124.22 25.28 o 10 4 1 1885.49 1836.61 41.65 o 11 4 1 1726.05 1658.68 50.45 o 12 4 1 1219.46 1148.93 33.45 o 13 4 1 898.79 792.40 28.16 o 14 4 1 297.63 332.66 44.03 o 15 4 1 421.99 453.81 30.90 o 16 4 1 182.90 213.08 47.07 o 17 4 1 18.31 40.36 21.34 o -15 5 1 59.19 76.52 20.95 o -14 5 1 73.11 101.56 38.42 o -13 5 1 457.99 452.28 24.55 o -12 5 1 521.03 559.08 24.66 o -11 5 1 502.08 503.35 23.50 o -10 5 1 307.63 342.52 21.00 o -9 5 1 40.31 52.53 9.25 o -8 5 1 538.14 543.73 16.60 o -7 5 1 391.81 412.72 14.68 o -6 5 1 506.33 562.92 16.55 o -5 5 1 780.27 798.29 19.28 o -4 5 1 882.11 889.72 15.76 o -3 5 1 1226.68 1225.08 15.40 o -2 5 1 1092.26 1145.38 17.50 o -1 5 1 1401.91 1434.59 17.14 o 0 5 1 1461.62 1553.07 17.65 o 1 5 1 3879.44 3879.46 37.85 o 2 5 1 2592.21 2605.06 32.30 o 3 5 1 594.07 593.06 17.13 o 4 5 1 943.35 912.11 17.96 o 5 5 1 386.86 391.63 17.21 o 6 5 1 350.48 402.01 12.87 o 7 5 1 1045.61 1115.67 22.74 o 8 5 1 455.56 503.05 24.91 o 9 5 1 630.81 609.39 24.37 o 10 5 1 609.39 601.79 25.52 o 11 5 1 226.55 275.14 19.29 o 12 5 1 447.32 422.17 26.81 o 13 5 1 279.67 343.86 22.01 o 14 5 1 165.96 157.53 17.59 o 15 5 1 100.69 145.99 29.29 o -14 6 1 96.91 66.92 19.03 o -13 6 1 80.79 102.35 15.52 o -12 6 1 68.83 67.64 20.26 o -11 6 1 177.22 195.97 18.98 o -10 6 1 308.09 312.86 21.29 o -9 6 1 485.93 490.15 25.30 o -8 6 1 520.33 504.56 23.52 o -7 6 1 257.58 264.21 16.30 o -6 6 1 326.88 399.28 18.38 o -5 6 1 869.63 865.64 24.47 o -4 6 1 1066.48 988.91 25.65 o -3 6 1 1034.04 1053.26 26.39 o -2 6 1 1158.36 1104.61 26.99 o -1 6 1 845.07 849.20 23.56 o 0 6 1 2817.12 2563.15 43.93 o 1 6 1 2236.86 2078.71 61.57 o 2 6 1 505.15 466.89 18.62 o 3 6 1 67.35 75.60 9.45 o 4 6 1 215.26 193.85 13.17 o 5 6 1 23.13 27.62 13.17 o 6 6 1 164.51 180.11 21.21 o 7 6 1 509.52 445.48 28.21 o 8 6 1 640.11 572.15 29.74 o 9 6 1 600.41 582.14 25.51 o 10 6 1 329.45 411.22 23.47 o 11 6 1 234.13 266.10 22.27 o 12 6 1 192.14 216.00 19.90 o 13 6 1 83.46 99.26 15.76 o -11 7 1 715.97 768.85 54.94 o -10 7 1 690.09 748.43 51.20 o -9 7 1 686.24 681.40 34.90 o -8 7 1 1118.49 1144.99 57.20 o -7 7 1 1294.09 1331.74 47.85 o -6 7 1 1334.46 1302.56 46.89 o -5 7 1 1468.49 1567.79 48.62 o -4 7 1 1403.27 1454.87 33.99 o -3 7 1 2018.52 1978.59 40.27 o -2 7 1 1290.14 1300.01 31.73 o -1 7 1 1228.93 1298.94 31.87 o 0 7 1 1380.11 1352.15 32.43 o 1 7 1 1603.04 1712.03 37.07 o 2 7 1 2751.68 2735.47 48.92 o 3 7 1 1500.20 1537.50 34.73 o 4 7 1 1983.14 1902.56 46.50 o 5 7 1 1632.39 1649.06 44.38 o 6 7 1 1150.76 1273.95 46.53 o 7 7 1 1502.77 1577.78 53.13 o 8 7 1 985.54 947.03 40.72 o 9 7 1 1232.15 1376.13 50.55 o 10 7 1 1156.39 1210.87 66.32 o 11 7 1 842.25 883.16 57.89 o -7 8 1 12.26 60.15 25.03 o -6 8 1 26.08 7.39 19.04 o -5 8 1 87.78 82.23 25.99 o -4 8 1 151.01 212.39 24.28 o -3 8 1 60.80 52.95 14.59 o -2 8 1 38.22 26.58 12.89 o -1 8 1 7.62 21.99 10.77 o 0 8 1 8.87 37.77 11.45 o 1 8 1 28.18 59.82 12.76 o 2 8 1 112.24 129.39 17.39 o 3 8 1 37.52 59.73 14.06 o 4 8 1 5.29 21.03 16.08 o 5 8 1 36.80 63.63 26.08 o 6 8 1 5.77 -11.04 19.12 o 7 8 1 61.95 80.75 28.34 o -19 0 2 7.76 35.55 25.30 o -18 0 2 179.91 216.18 35.47 o -17 0 2 159.63 177.55 19.69 o -16 0 2 88.05 78.33 14.62 o -15 0 2 22.06 14.52 10.11 o -14 0 2 19.35 14.59 9.34 o -13 0 2 42.76 35.40 10.25 o -12 0 2 508.32 495.24 44.33 o -11 0 2 1013.27 1143.47 34.52 o -10 0 2 404.87 441.31 20.71 o -9 0 2 0.12 -1.36 3.13 o -8 0 2 2013.25 2104.16 34.04 o -7 0 2 1236.44 1265.23 18.62 o -6 0 2 49.45 84.17 8.06 o -5 0 2 1624.28 1722.23 21.58 o -4 0 2 42.89 35.48 3.14 o -3 0 2 338.86 351.47 8.50 o -2 0 2 188.00 140.74 5.24 o -1 0 2 10693.10 12676.18 120.33 o 0 0 2 5.00 4.41 1.02 o 1 0 2 3123.05 3379.42 55.91 o 2 0 2 20040.40 20321.98 197.64 o 3 0 2 1897.92 2233.09 25.90 o 4 0 2 25590.25 26793.55 260.95 o 5 0 2 12276.17 12583.52 125.95 o 6 0 2 1862.62 2063.31 26.99 o 7 0 2 128.87 184.12 7.17 o 8 0 2 733.27 831.21 14.06 o 9 0 2 402.69 481.75 10.94 o 10 0 2 60.16 47.57 6.64 o 11 0 2 1618.34 1582.96 31.39 o 12 0 2 156.83 173.72 22.12 o 13 0 2 685.33 663.54 26.27 o 14 0 2 1044.84 996.43 55.55 o 15 0 2 310.45 244.78 33.03 o 16 0 2 184.83 204.88 32.25 o 17 0 2 83.49 35.90 22.34 o 18 0 2 123.26 121.00 30.08 o 19 0 2 104.40 82.84 28.42 o -19 1 2 0.36 -11.14 11.17 o -18 1 2 167.78 229.49 19.23 o -17 1 2 113.93 131.69 15.54 o -16 1 2 60.47 54.14 10.03 o -15 1 2 689.11 668.32 24.10 o -14 1 2 619.50 606.68 22.68 o -13 1 2 515.52 478.96 25.78 o -12 1 2 606.80 576.88 17.51 o -11 1 2 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