#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211974.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_2211974_Fobs loop_ _publ_author_name 'Ye, Ling' 'Ye, Jun-Wei' 'Ye, Kai-Qi' 'Wang, Yue' _publ_section_title ; catena-Poly[[[bis(1,10-phenanthroline)cadmium(II)]-\m-naphthalene-2,6-dicarboxylato] monohydrate] ; _journal_coeditor_code WW2063 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m75 _journal_page_last m77 _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 93.970 _cell_angle_gamma 90.000 _cell_length_a 12.4129 _cell_length_b 18.5727 _cell_length_c 12.5548 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ww2063Isup2.hkl _[local]_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 325.04 _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 3556.59 3990.83 39.25 o 4 0 0 4349.99 4096.51 43.11 o 6 0 0 15171.47 15609.40 176.83 o 8 0 0 7475.77 7383.36 86.48 o 10 0 0 19.55 43.90 10.81 o 12 0 0 523.71 473.24 23.62 o 14 0 0 2370.76 2359.60 45.75 o 16 0 0 814.60 885.38 52.75 o 2 1 0 16377.33 18612.61 137.88 o 3 1 0 17.85 82.27 6.14 o 4 1 0 14239.55 14567.29 111.39 o 5 1 0 74.17 302.80 10.22 o 6 1 0 6853.81 6982.19 52.36 o 7 1 0 3543.27 3382.69 30.11 o 8 1 0 551.71 564.56 31.19 o 9 1 0 1689.52 1655.09 18.06 o 10 1 0 841.34 839.53 15.98 o 11 1 0 1664.92 1639.15 34.22 o 12 1 0 3593.78 3592.19 35.65 o 13 1 0 235.00 254.13 23.17 o 14 1 0 304.37 258.77 13.77 o 15 1 0 507.94 546.86 19.32 o 16 1 0 101.11 87.69 13.19 o 2 2 0 6820.48 7392.89 51.43 o 3 2 0 489.16 404.84 8.19 o 4 2 0 1643.41 1766.58 22.28 o 5 2 0 14655.30 14725.03 149.33 o 6 2 0 5154.94 5167.54 40.37 o 7 2 0 947.62 975.63 14.89 o 8 2 0 2037.56 1954.74 23.50 o 9 2 0 8.13 5.87 6.53 o 10 2 0 2123.12 2085.04 23.32 o 11 2 0 7786.94 7761.45 67.75 o 12 2 0 17.85 20.54 13.85 o 13 2 0 1738.67 1733.64 23.35 o 14 2 0 435.55 465.41 18.41 o 15 2 0 82.47 95.91 12.38 o 16 2 0 380.58 420.36 23.97 o 1 3 0 28355.26 30842.44 290.55 o 2 3 0 1599.69 1574.71 13.58 o 3 3 0 2923.99 2875.38 23.16 o 4 3 0 19.79 20.03 6.01 o 5 3 0 5568.42 5303.01 48.96 o 6 3 0 12.42 3.76 6.43 o 7 3 0 11066.77 10971.31 86.39 o 8 3 0 960.11 951.34 15.15 o 9 3 0 4971.82 5027.55 43.32 o 10 3 0 0.13 0.07 7.45 o 11 3 0 163.67 152.08 13.40 o 12 3 0 509.29 545.46 14.95 o 13 3 0 1921.71 1880.19 28.43 o 14 3 0 36.09 45.10 11.95 o 15 3 0 1275.25 1242.77 20.83 o 0 4 0 4276.45 4718.21 42.71 o 1 4 0 10171.40 12302.92 89.63 o 2 4 0 1707.82 1894.37 18.79 o 3 4 0 1684.19 1551.36 18.02 o 4 4 0 303.11 295.69 8.56 o 5 4 0 8515.06 8104.34 62.90 o 6 4 0 2020.47 1899.41 20.95 o 7 4 0 0.82 1.90 7.05 o 8 4 0 1714.38 1662.59 18.61 o 9 4 0 317.31 307.39 10.89 o 10 4 0 549.10 516.96 13.67 o 11 4 0 4238.05 4138.57 39.16 o 12 4 0 139.51 137.62 14.18 o 13 4 0 1737.13 1750.04 25.42 o 14 4 0 502.25 533.23 14.19 o 15 4 0 35.22 35.53 12.73 o 1 5 0 3687.85 3883.22 42.82 o 2 5 0 35301.73 40030.35 403.79 o 3 5 0 6292.71 6375.30 49.77 o 4 5 0 8126.93 7804.69 68.71 o 5 5 0 80.66 94.55 6.79 o 6 5 0 1852.81 1632.69 15.74 o 7 5 0 5020.91 5207.78 42.07 o 8 5 0 47.23 63.79 8.01 o 9 5 0 3679.05 3469.29 32.29 o 10 5 0 7919.56 7809.10 67.91 o 11 5 0 904.39 908.38 19.79 o 12 5 0 2745.70 2684.01 28.94 o 13 5 0 72.09 66.32 10.06 o 14 5 0 120.14 96.95 15.76 o 15 5 0 281.25 312.96 12.90 o 0 6 0 12056.97 12170.15 126.00 o 1 6 0 83.24 84.74 4.00 o 2 6 0 10630.33 10920.13 79.81 o 3 6 0 118.37 110.99 9.68 o 4 6 0 144.56 104.52 7.11 o 5 6 0 223.14 229.15 8.12 o 6 6 0 7638.59 7295.78 57.39 o 7 6 0 881.35 930.87 12.50 o 8 6 0 10354.08 10121.07 82.99 o 9 6 0 61.14 71.76 9.09 o 10 6 0 116.26 150.86 15.88 o 11 6 0 1681.44 1705.11 21.48 o 12 6 0 594.55 569.33 14.80 o 13 6 0 412.47 440.99 20.96 o 14 6 0 669.73 681.18 15.43 o 15 6 0 31.12 22.70 11.37 o 1 7 0 8660.58 8601.37 54.67 o 2 7 0 6234.91 6110.79 45.41 o 3 7 0 2.42 14.01 7.42 o 4 7 0 8294.22 8100.21 60.56 o 5 7 0 2945.40 3087.64 28.47 o 6 7 0 8.30 6.74 5.07 o 7 7 0 3042.52 2947.32 27.15 o 8 7 0 10.25 9.91 6.60 o 9 7 0 2076.43 2079.03 26.03 o 10 7 0 366.26 360.76 12.19 o 11 7 0 131.71 130.86 10.08 o 12 7 0 997.64 982.26 16.40 o 13 7 0 202.10 216.13 10.70 o 14 7 0 486.56 503.48 14.76 o 15 7 0 162.35 180.70 18.42 o 0 8 0 11.38 27.22 5.49 o 1 8 0 2248.64 2021.41 26.46 o 2 8 0 163.48 238.26 5.86 o 3 8 0 31652.86 34805.32 299.37 o 4 8 0 3538.67 3606.60 35.17 o 5 8 0 23385.37 24354.64 208.47 o 6 8 0 18.10 24.90 9.21 o 7 8 0 1177.86 1200.37 15.30 o 8 8 0 854.30 853.26 15.59 o 9 8 0 2181.27 2100.21 23.97 o 10 8 0 27.05 24.82 7.89 o 11 8 0 4709.20 4672.93 49.02 o 12 8 0 11.55 13.50 8.35 o 13 8 0 355.28 337.02 20.63 o 14 8 0 5.76 9.96 9.78 o 15 8 0 47.21 35.05 9.98 o 1 9 0 12180.16 12297.32 161.89 o 2 9 0 781.85 713.70 8.56 o 3 9 0 3334.96 3284.31 25.00 o 4 9 0 1169.33 1165.37 13.14 o 5 9 0 2587.40 2426.01 25.12 o 6 9 0 3562.24 3711.03 37.87 o 7 9 0 5331.17 5088.84 56.90 o 8 9 0 57.83 63.41 8.09 o 9 9 0 4139.66 4095.36 38.69 o 10 9 0 1065.28 1029.08 15.90 o 11 9 0 105.70 111.26 11.16 o 12 9 0 472.19 473.71 16.10 o 13 9 0 1314.74 1276.13 22.19 o 14 9 0 136.32 147.59 10.85 o 0 10 0 7107.10 7789.62 80.75 o 1 10 0 873.51 973.48 10.97 o 2 10 0 1828.15 1737.20 14.05 o 3 10 0 2070.44 1940.69 17.61 o 4 10 0 1719.46 1811.59 22.84 o 5 10 0 3734.16 3729.23 35.77 o 6 10 0 2564.60 2577.84 26.86 o 7 10 0 116.82 122.39 10.86 o 8 10 0 6752.67 6599.36 66.43 o 9 10 0 1133.13 1035.55 17.32 o 10 10 0 1448.24 1421.75 24.34 o 11 10 0 1039.09 1049.19 16.62 o 12 10 0 60.80 59.71 9.10 o 13 10 0 1230.06 1208.34 32.09 o 14 10 0 196.20 192.91 19.67 o 1 11 0 121.35 145.99 7.85 o 2 11 0 5770.56 5681.45 39.00 o 3 11 0 552.55 573.25 9.71 o 4 11 0 9520.76 9289.33 71.70 o 5 11 0 802.78 907.00 11.26 o 6 11 0 3556.95 3575.16 37.75 o 7 11 0 83.04 106.10 12.31 o 8 11 0 271.60 302.50 16.26 o 9 11 0 42.92 57.94 18.34 o 10 11 0 2739.51 2790.05 34.76 o 11 11 0 23.40 24.22 11.22 o 12 11 0 1450.52 1485.53 25.06 o 13 11 0 0.28 -1.53 12.74 o 14 11 0 251.23 269.13 19.78 o 0 12 0 6536.06 6872.88 76.59 o 1 12 0 456.11 470.52 9.38 o 2 12 0 4255.08 4298.83 30.75 o 3 12 0 1387.91 1321.52 12.12 o 4 12 0 10.97 37.76 5.62 o 5 12 0 212.26 254.26 12.07 o 6 12 0 1125.80 1121.20 27.84 o 7 12 0 1097.18 1079.72 18.93 o 8 12 0 2469.68 2468.95 30.65 o 9 12 0 18.43 24.77 9.84 o 10 12 0 888.27 908.43 23.45 o 11 12 0 539.83 558.30 14.06 o 12 12 0 118.42 115.78 10.39 o 13 12 0 104.54 113.53 25.42 o 1 13 0 7043.06 6796.50 51.88 o 2 13 0 2664.86 2679.06 26.00 o 3 13 0 133.22 134.88 13.09 o 4 13 0 4886.92 4733.62 39.63 o 5 13 0 2197.85 2117.01 19.55 o 6 13 0 23.47 28.92 8.27 o 7 13 0 1521.10 1546.22 16.07 o 8 13 0 189.87 204.80 14.43 o 9 13 0 1769.60 1854.43 24.19 o 10 13 0 1024.82 990.56 20.27 o 11 13 0 0.74 2.62 7.78 o 12 13 0 130.83 148.42 13.46 o 13 13 0 336.00 339.87 23.02 o 0 14 0 1393.73 1260.25 18.02 o 1 14 0 1790.08 1792.47 16.71 o 2 14 0 14.86 -1.87 5.74 o 3 14 0 14710.34 14701.30 110.98 o 4 14 0 135.23 124.72 6.68 o 5 14 0 1826.22 1845.81 17.68 o 6 14 0 357.49 354.36 8.61 o 7 14 0 32.77 20.42 7.29 o 8 14 0 9.35 10.72 5.19 o 9 14 0 470.65 455.37 15.75 o 10 14 0 33.57 65.98 9.14 o 11 14 0 1924.60 1976.06 29.48 o 12 14 0 19.36 5.61 14.53 o 13 14 0 451.71 501.73 22.05 o 1 15 0 1543.04 1617.78 19.90 o 2 15 0 1516.21 1448.52 19.22 o 3 15 0 1013.66 988.38 16.91 o 4 15 0 532.02 487.89 7.56 o 5 15 0 327.02 310.91 8.56 o 6 15 0 694.03 669.59 13.93 o 7 15 0 2492.48 2472.61 23.02 o 8 15 0 115.34 107.51 8.77 o 9 15 0 1158.31 1162.27 20.32 o 10 15 0 198.31 192.23 9.21 o 11 15 0 1.36 0.11 6.04 o 12 15 0 716.39 668.39 19.16 o 0 16 0 2745.28 2605.07 28.90 o 1 16 0 79.95 76.60 9.26 o 2 16 0 4601.79 4473.00 43.95 o 3 16 0 18.21 13.90 10.57 o 4 16 0 58.90 63.69 12.33 o 5 16 0 57.53 51.22 6.56 o 6 16 0 1615.46 1608.59 17.41 o 7 16 0 1.14 4.19 6.09 o 8 16 0 2090.26 2070.43 18.98 o 9 16 0 259.37 239.53 11.92 o 10 16 0 406.66 374.38 14.17 o 11 16 0 226.37 232.07 12.60 o 12 16 0 5.46 6.96 8.50 o 1 17 0 1192.22 1138.81 17.16 o 2 17 0 1733.66 1825.39 24.29 o 3 17 0 24.14 25.40 8.84 o 4 17 0 4251.01 4311.21 48.55 o 5 17 0 43.47 48.71 4.05 o 6 17 0 886.29 866.30 11.51 o 7 17 0 8.39 13.07 5.23 o 8 17 0 125.32 142.08 13.34 o 9 17 0 203.45 206.54 11.32 o 10 17 0 1155.61 1167.50 20.01 o 11 17 0 3.95 15.53 9.87 o 0 18 0 1651.99 1623.47 23.43 o 1 18 0 48.48 53.29 6.80 o 2 18 0 536.00 557.03 11.76 o 3 18 0 1466.16 1431.75 26.20 o 4 18 0 8.93 -2.40 7.28 o 5 18 0 631.62 593.75 14.29 o 6 18 0 1362.23 1399.43 21.71 o 7 18 0 237.57 242.96 15.46 o 8 18 0 1283.83 1317.78 21.19 o 9 18 0 124.47 146.36 11.87 o 10 18 0 21.04 24.21 9.67 o 1 19 0 2488.52 2517.36 27.04 o 2 19 0 75.95 81.61 8.42 o 3 19 0 231.27 275.75 15.96 o 4 19 0 644.84 655.96 16.72 o 5 19 0 534.44 535.84 15.97 o 6 19 0 12.15 4.34 12.03 o 7 19 0 2033.47 1978.41 26.47 o 8 19 0 114.39 122.40 14.08 o 9 19 0 1121.53 1032.48 62.09 o 0 20 0 812.97 671.66 65.35 o 1 20 0 52.19 69.84 12.27 o 2 20 0 121.33 128.67 9.50 o 3 20 0 2810.89 2777.48 29.73 o 4 20 0 10.73 12.24 9.17 o 5 20 0 1524.51 1445.55 24.41 o 6 20 0 5.12 13.21 10.89 o 7 20 0 1.82 -9.34 9.34 o 8 20 0 238.15 234.64 12.87 o 1 21 0 1051.06 1099.61 23.44 o 2 21 0 36.95 35.80 6.48 o 3 21 0 37.84 42.98 7.97 o 4 21 0 1142.77 1110.65 21.68 o 5 21 0 516.62 492.33 16.24 o 6 21 0 271.43 315.18 14.68 o 7 21 0 320.90 363.47 13.91 o 0 22 0 1510.56 1470.89 38.09 o 1 22 0 6.93 14.80 7.86 o 2 22 0 487.85 459.86 16.80 o 3 22 0 398.24 479.65 15.54 o 4 22 0 0.04 7.54 10.89 o 5 22 0 216.76 280.30 15.83 o 6 22 0 886.82 896.17 26.12 o 1 23 0 191.97 190.61 14.34 o 2 23 0 508.06 502.86 25.79 o 3 23 0 18.24 24.88 7.67 o 4 23 0 1181.63 1126.07 33.52 o 0 24 0 190.97 155.89 18.62 o 1 24 0 31.36 53.39 14.49 o -15 0 1 307.87 340.21 34.03 o -13 0 1 996.80 953.46 26.43 o -11 0 1 12852.50 12521.70 156.78 o -9 0 1 66.50 78.39 14.66 o -7 0 1 1150.54 1161.33 89.05 o -5 0 1 2521.90 2720.06 35.63 o -3 0 1 105654.00 118369.98 1820.21 o 3 0 1 10250.23 9860.23 112.02 o 5 0 1 20273.38 21573.03 241.02 o 7 0 1 4757.95 4864.68 52.74 o 9 0 1 1691.28 1589.42 29.47 o 11 0 1 1852.13 1818.37 28.84 o 13 0 1 3429.39 3517.90 50.13 o 15 0 1 24.70 42.11 13.83 o -16 1 1 229.60 196.00 27.52 o -15 1 1 752.03 789.23 19.67 o -14 1 1 48.90 49.44 10.93 o -13 1 1 2173.87 2226.10 29.33 o -12 1 1 2314.68 2238.19 37.75 o -11 1 1 2931.96 2898.27 50.19 o -10 1 1 330.04 366.88 15.04 o -9 1 1 6979.52 6636.45 58.75 o -8 1 1 787.18 763.84 17.31 o -7 1 1 16738.17 16937.02 136.13 o -6 1 1 1997.70 2069.76 80.23 o -5 1 1 11835.43 11910.12 91.89 o -4 1 1 1759.41 1457.07 14.88 o -3 1 1 15277.31 17910.01 318.76 o -2 1 1 1003.24 926.43 9.50 o 2 1 1 6985.88 8180.44 79.41 o 3 1 1 14140.43 15192.30 248.80 o 4 1 1 5480.31 5425.41 39.28 o 5 1 1 4.40 317.36 10.22 o 6 1 1 4768.88 4496.66 33.37 o 7 1 1 11708.87 12174.45 93.85 o 8 1 1 17.48 11.91 7.00 o 9 1 1 7022.29 6863.71 54.71 o 10 1 1 1048.98 1030.79 16.82 o 11 1 1 1207.77 1236.27 18.00 o 12 1 1 1607.70 1644.89 21.79 o 13 1 1 814.76 800.03 29.39 o 14 1 1 35.59 34.11 8.73 o 15 1 1 942.05 986.59 21.53 o -16 2 1 446.87 445.15 17.44 o -15 2 1 23.78 27.76 13.16 o -14 2 1 2007.37 1978.98 30.56 o -13 2 1 203.49 211.20 12.52 o -12 2 1 1654.56 1625.87 24.31 o -11 2 1 179.20 207.13 25.22 o -10 2 1 919.74 937.27 18.11 o -9 2 1 339.07 355.90 19.07 o -8 2 1 5371.60 5273.34 46.78 o -7 2 1 86.89 108.68 10.05 o -6 2 1 18661.40 19237.07 159.03 o -5 2 1 108.37 55.57 15.04 o -4 2 1 4444.40 4387.02 35.33 o -3 2 1 68.41 94.31 9.86 o -2 2 1 1404.08 1404.54 13.97 o -1 2 1 623.06 721.58 10.89 o 1 2 1 7122.64 7782.98 99.26 o 2 2 1 560.24 535.52 10.94 o 3 2 1 2619.51 2659.57 21.00 o 4 2 1 11.74 18.87 4.41 o 5 2 1 96.51 74.50 7.51 o 6 2 1 3368.75 3260.50 27.84 o 7 2 1 5375.79 5381.41 73.44 o 8 2 1 8082.37 7825.21 60.44 o 9 2 1 159.85 198.43 26.74 o 10 2 1 803.80 768.02 22.84 o 11 2 1 2115.59 2115.26 24.94 o 12 2 1 464.58 424.42 14.54 o 13 2 1 702.22 746.72 16.35 o 14 2 1 599.13 583.64 16.76 o 15 2 1 2.49 16.01 11.28 o -15 3 1 0.67 3.26 9.82 o -14 3 1 84.08 101.92 15.75 o -13 3 1 1.11 5.41 9.51 o -12 3 1 5441.58 5390.75 51.14 o -11 3 1 921.18 902.18 20.77 o -10 3 1 587.38 548.56 13.84 o -9 3 1 67.93 59.68 8.63 o -8 3 1 3655.45 3450.86 39.80 o -7 3 1 19.94 27.41 8.06 o -6 3 1 1281.59 1312.56 61.32 o -5 3 1 1.98 9.99 6.63 o -4 3 1 3983.16 3511.70 29.00 o -3 3 1 7997.23 8412.63 63.51 o -2 3 1 6229.94 5353.51 40.52 o -1 3 1 384.93 333.63 7.02 o 0 3 1 8380.50 8563.67 71.84 o 1 3 1 1127.88 1154.42 9.92 o 2 3 1 5575.55 5655.99 96.68 o 3 3 1 3061.06 2932.86 22.88 o 4 3 1 21303.76 23128.73 184.14 o 5 3 1 625.68 711.99 9.77 o 6 3 1 12020.40 12046.20 114.55 o 7 3 1 21.71 16.69 5.98 o 8 3 1 215.86 274.75 21.92 o 9 3 1 150.32 112.45 10.85 o 10 3 1 920.01 872.50 17.08 o 11 3 1 422.90 462.45 13.72 o 12 3 1 2177.61 2114.48 31.19 o 13 3 1 27.54 36.23 10.04 o 14 3 1 669.04 657.95 17.27 o 15 3 1 1.44 -5.21 8.73 o -15 4 1 120.44 157.97 12.29 o -14 4 1 1130.59 1114.81 21.09 o -13 4 1 32.98 40.86 12.91 o -12 4 1 200.73 206.72 15.64 o -11 4 1 2208.29 2216.05 29.39 o -10 4 1 564.56 547.79 12.53 o -9 4 1 89.14 76.34 11.56 o -8 4 1 3356.87 3319.96 33.01 o -7 4 1 351.22 375.03 12.66 o -6 4 1 12112.71 12052.05 93.23 o -5 4 1 4104.90 4049.06 31.60 o -4 4 1 947.63 822.82 14.41 o -3 4 1 61.77 54.08 8.24 o -2 4 1 535.31 472.90 9.80 o -1 4 1 36819.68 42793.30 305.07 o 0 4 1 50715.85 55560.36 456.15 o 1 4 1 1353.64 1308.95 14.24 o 2 4 1 8941.64 9241.52 115.81 o 3 4 1 4151.74 4034.83 32.06 o 4 4 1 153.74 145.65 6.39 o 5 4 1 11880.58 12302.95 91.76 o 6 4 1 1718.79 1578.60 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