#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216684.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_2216684_Fobs loop_ _publ_author_name 'Wang, Huan-Yu' 'Gao, Shan' 'Huo, Li-Hua' 'Zhao, Jing-Gui' _publ_section_title ; Poly[(\m~3~-acetylenedicarboxylato-\k^4^O,O':O'':O''')(1,10-phenanthroline-\k^2^N,N')cadmium(II)] ; _journal_coeditor_code NG2365 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2995 _journal_volume 63 _journal_year 2007 _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 90.680 _cell_angle_gamma 90.000 _cell_length_a 9.6365 _cell_length_b 17.1397 _cell_length_c 8.4144 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7713 _[local]_cod_data_source_file ng2365Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' w in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.61 _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 18284.78 18935.42 234.17 o 3 0 0 7289.78 6847.32 120.04 o 4 0 0 33925.81 36571.06 454.98 o 5 0 0 2636.00 2184.79 37.16 o 6 0 0 884.35 983.57 13.13 o 7 0 0 12072.20 12236.93 251.15 o 8 0 0 539.71 541.10 21.79 o 9 0 0 6850.33 6097.81 187.89 o 10 0 0 176.03 210.57 11.82 o 11 0 0 1119.15 1185.00 24.72 o 12 0 0 914.94 913.86 19.05 o 2 1 0 15428.76 16649.35 144.48 o 3 1 0 2319.30 2256.80 16.24 o 4 1 0 7788.26 8464.93 167.02 o 5 1 0 4801.37 4872.94 40.70 o 6 1 0 8947.54 8993.55 65.37 o 7 1 0 22.32 28.07 5.66 o 8 1 0 4099.17 4074.66 32.23 o 9 1 0 790.44 720.66 10.82 o 10 1 0 1293.29 1272.10 14.63 o 11 1 0 732.79 730.35 11.80 o 12 1 0 112.71 115.10 12.00 o 1 2 0 0.09 17.75 4.09 o 2 2 0 1134.70 1090.39 7.83 o 3 2 0 2139.26 2200.70 15.37 o 4 2 0 122.24 117.96 11.64 o 5 2 0 492.67 505.31 6.79 o 6 2 0 61.15 239.43 6.69 o 7 2 0 1078.70 1043.40 10.45 o 8 2 0 69.11 79.66 5.23 o 9 2 0 239.10 260.05 7.08 o 10 2 0 138.44 138.81 6.48 o 11 2 0 0.26 1.05 4.01 o 12 2 0 7.79 3.46 4.70 o 1 3 0 3063.20 2997.67 16.47 o 2 3 0 876.58 921.51 6.62 o 3 3 0 3230.56 3324.76 22.65 o 4 3 0 1025.30 962.54 8.68 o 5 3 0 164.28 163.43 3.86 o 6 3 0 518.06 479.64 6.59 o 7 3 0 20.73 23.11 3.73 o 8 3 0 321.82 312.66 6.55 o 9 3 0 14.35 19.47 4.14 o 10 3 0 384.30 385.78 8.75 o 11 3 0 91.00 84.42 6.65 o 12 3 0 28.21 15.93 5.71 o 0 4 0 50900.50 52633.20 11283.70 o 1 4 0 7160.09 8077.18 51.39 o 2 4 0 11266.83 11413.48 77.24 o 3 4 0 1433.69 1314.32 9.05 o 4 4 0 13081.43 13875.73 113.13 o 5 4 0 3578.47 3178.29 25.31 o 6 4 0 49.62 79.30 3.82 o 7 4 0 1687.06 1627.96 15.25 o 8 4 0 43.91 45.96 4.38 o 9 4 0 2831.75 2648.97 24.28 o 10 4 0 57.98 69.03 5.43 o 11 4 0 519.40 554.89 14.26 o 12 4 0 380.18 390.78 9.17 o 1 5 0 3208.07 2988.78 20.27 o 2 5 0 2256.67 2172.69 13.73 o 3 5 0 9333.28 9250.71 62.67 o 4 5 0 14296.56 14901.37 121.69 o 5 5 0 1213.34 1213.44 10.58 o 6 5 0 6668.92 6809.64 53.95 o 7 5 0 76.03 72.75 3.79 o 8 5 0 3165.15 3174.02 28.73 o 9 5 0 280.69 284.78 7.05 o 10 5 0 1983.50 1969.45 20.60 o 11 5 0 971.75 923.69 26.05 o 12 5 0 177.85 175.12 7.83 o 0 6 0 13134.90 13516.57 131.72 o 1 6 0 27.46 57.32 2.72 o 2 6 0 15762.40 16685.24 122.35 o 3 6 0 9248.97 9569.42 65.29 o 4 6 0 4091.08 3953.42 28.38 o 5 6 0 5714.47 5686.88 45.09 o 6 6 0 460.76 456.81 7.67 o 7 6 0 3283.26 3298.05 25.40 o 8 6 0 149.50 155.30 5.60 o 9 6 0 3425.25 3373.86 34.50 o 10 6 0 495.60 490.10 10.46 o 11 6 0 335.40 356.55 9.17 o 12 6 0 335.24 295.25 9.43 o 1 7 0 1641.61 1641.80 11.15 o 2 7 0 679.10 693.11 5.96 o 3 7 0 978.57 944.06 8.16 o 4 7 0 2217.63 2269.57 17.69 o 5 7 0 561.08 543.72 7.15 o 6 7 0 704.09 703.51 8.41 o 7 7 0 29.46 42.22 5.00 o 8 7 0 360.66 361.20 6.58 o 9 7 0 35.39 49.38 5.18 o 10 7 0 270.55 252.06 7.49 o 11 7 0 125.41 127.69 6.34 o 0 8 0 1434.29 1457.20 46.54 o 1 8 0 472.28 469.17 4.97 o 2 8 0 2758.83 2749.04 20.11 o 3 8 0 425.93 433.06 7.17 o 4 8 0 370.78 376.35 6.80 o 5 8 0 569.95 555.97 7.47 o 6 8 0 285.64 291.87 6.76 o 7 8 0 331.71 320.25 5.88 o 8 8 0 0.94 8.88 3.15 o 9 8 0 707.52 699.42 10.03 o 10 8 0 138.86 145.68 6.06 o 11 8 0 60.07 55.97 5.83 o 1 9 0 7874.64 7860.94 57.58 o 2 9 0 1732.31 1701.46 11.77 o 3 9 0 2253.69 2159.20 15.34 o 4 9 0 1865.33 1899.55 15.82 o 5 9 0 2208.48 2060.53 18.10 o 6 9 0 4953.03 4895.51 40.83 o 7 9 0 27.40 25.98 3.13 o 8 9 0 1953.62 1929.31 25.58 o 9 9 0 86.12 90.06 4.75 o 10 9 0 931.39 897.73 20.34 o 11 9 0 359.08 343.01 8.86 o 0 10 0 9857.43 10010.51 158.39 o 1 10 0 1144.46 1166.96 8.44 o 2 10 0 3077.85 3095.36 22.52 o 3 10 0 1179.15 1130.46 10.37 o 4 10 0 4732.48 4708.71 37.20 o 5 10 0 5360.33 5312.91 42.40 o 6 10 0 465.47 457.78 8.06 o 7 10 0 3445.79 3363.18 34.72 o 8 10 0 114.21 108.63 7.32 o 9 10 0 1057.80 1049.07 26.37 o 10 10 0 59.62 59.49 4.70 o 11 10 0 648.85 642.96 20.70 o 1 11 0 3095.84 3073.81 19.90 o 2 11 0 279.25 279.61 4.69 o 3 11 0 1614.50 1603.70 11.60 o 4 11 0 1576.96 1521.58 17.64 o 5 11 0 1241.06 1224.98 16.56 o 6 11 0 1729.12 1805.38 18.66 o 7 11 0 15.13 12.00 2.63 o 8 11 0 1001.07 982.79 15.78 o 9 11 0 28.39 37.69 3.85 o 10 11 0 356.14 334.26 9.31 o 0 12 0 822.15 811.76 17.64 o 1 12 0 9.38 15.67 2.09 o 2 12 0 183.66 187.73 3.39 o 3 12 0 270.20 265.90 5.04 o 4 12 0 209.86 230.60 7.14 o 5 12 0 8.91 13.14 3.32 o 6 12 0 305.09 271.32 6.12 o 7 12 0 180.41 187.49 5.27 o 8 12 0 5.16 8.39 4.82 o 9 12 0 40.79 42.95 4.53 o 10 12 0 24.41 21.08 5.51 o 1 13 0 1130.52 1105.23 10.82 o 2 13 0 103.59 112.01 2.95 o 3 13 0 309.59 300.49 5.31 o 4 13 0 271.52 279.34 5.67 o 5 13 0 63.79 59.53 5.06 o 6 13 0 436.64 430.28 10.20 o 7 13 0 54.02 57.70 3.55 o 8 13 0 161.27 168.99 5.28 o 9 13 0 11.42 17.48 4.45 o 10 13 0 111.51 102.33 6.45 o 0 14 0 5565.42 5491.61 60.96 o 1 14 0 869.75 894.66 11.58 o 2 14 0 2865.54 2865.15 20.52 o 3 14 0 1579.00 1592.89 13.97 o 4 14 0 1513.31 1379.97 19.67 o 5 14 0 2510.39 2355.98 38.55 o 6 14 0 183.44 169.36 9.10 o 7 14 0 1765.51 1664.04 39.72 o 8 14 0 10.45 14.43 4.92 o 9 14 0 996.86 976.60 38.51 o 1 15 0 5163.15 5137.16 45.01 o 2 15 0 1119.72 1160.88 9.85 o 3 15 0 4753.57 4520.36 36.43 o 4 15 0 3136.83 3014.97 41.20 o 5 15 0 547.37 503.79 11.20 o 6 15 0 2395.59 2162.41 64.32 o 7 15 0 437.88 398.51 11.69 o 8 15 0 1609.21 1678.08 44.16 o 9 15 0 100.01 107.22 6.49 o 0 16 0 848.73 865.53 13.55 o 1 16 0 1.01 18.43 3.10 o 2 16 0 2779.31 2692.21 22.75 o 3 16 0 1058.81 1029.99 10.37 o 4 16 0 714.32 678.68 12.64 o 5 16 0 1342.38 1266.15 19.14 o 6 16 0 149.89 160.65 8.09 o 7 16 0 598.76 633.55 23.03 o 8 16 0 23.39 32.71 7.65 o 1 17 0 57.60 70.88 6.63 o 2 17 0 8.33 13.74 2.71 o 3 17 0 18.74 18.23 3.68 o 4 17 0 59.43 69.74 9.89 o 5 17 0 16.34 14.07 5.20 o 6 17 0 42.76 51.52 6.87 o 7 17 0 60.70 69.59 12.24 o 8 17 0 30.50 27.57 10.96 o 0 18 0 312.25 306.03 20.47 o 1 18 0 80.78 103.54 5.23 o 2 18 0 294.92 311.89 10.00 o 3 18 0 185.56 170.14 11.25 o 4 18 0 212.19 217.63 8.58 o 5 18 0 294.46 340.56 8.54 o 6 18 0 2.23 1.49 4.93 o 7 18 0 434.78 425.05 16.95 o 1 19 0 1071.28 1127.49 18.46 o 2 19 0 851.38 825.10 15.88 o 3 19 0 1244.61 1213.42 32.41 o 4 19 0 326.63 363.17 8.93 o 5 19 0 185.86 200.11 10.19 o 6 19 0 1437.61 1422.87 43.79 o 0 20 0 2303.44 2362.00 49.22 o 1 20 0 125.34 141.09 8.39 o 2 20 0 1289.05 1313.86 20.63 o 3 20 0 485.54 506.64 17.12 o 4 20 0 288.86 272.72 10.83 o 5 20 0 483.55 469.73 11.65 o 1 21 0 1346.64 1344.60 20.57 o 2 21 0 184.85 211.68 9.55 o 3 21 0 233.29 242.14 8.79 o 4 21 0 275.82 284.07 15.32 o 0 22 0 161.56 171.29 12.14 o 1 22 0 3.51 4.90 5.35 o -12 1 1 24.44 29.33 7.39 o -11 1 1 640.64 635.80 11.49 o -10 1 1 440.47 467.57 11.45 o -9 1 1 496.07 509.21 8.66 o -8 1 1 1956.65 1957.08 17.64 o -7 1 1 671.90 674.63 11.36 o -6 1 1 7088.52 7318.23 75.34 o -5 1 1 93.22 103.78 22.64 o -4 1 1 3496.52 3243.67 26.51 o -3 1 1 16.56 14.47 2.84 o -2 1 1 8246.28 8611.43 69.72 o -1 1 1 192.58 200.68 3.24 o 1 1 1 27539.07 29539.56 229.26 o 2 1 1 5626.70 5977.34 30.89 o 3 1 1 3748.02 3655.65 19.34 o 4 1 1 990.28 969.01 6.82 o 5 1 1 8795.55 9375.79 65.25 o 6 1 1 3241.83 3146.26 22.20 o 7 1 1 679.21 725.80 18.74 o 8 1 1 960.57 996.46 10.08 o 9 1 1 0.09 12.46 4.43 o 10 1 1 1396.99 1302.01 13.71 o 11 1 1 121.15 127.45 6.85 o 12 1 1 349.48 336.74 8.81 o -12 2 1 900.35 882.86 14.57 o -11 2 1 330.91 348.39 9.99 o -10 2 1 820.52 792.42 11.83 o -9 2 1 2177.26 2152.72 22.13 o -8 2 1 1236.98 1162.91 14.53 o -7 2 1 7762.98 7708.57 84.31 o -6 2 1 0.01 0.33 4.20 o -5 2 1 11189.48 10732.18 96.43 o -4 2 1 1651.55 1581.84 32.14 o -3 2 1 16012.79 16570.51 149.79 o -2 2 1 9108.62 9289.41 76.49 o -1 2 1 1647.09 1654.68 11.37 o 0 2 1 35130.70 36652.90 369.19 o 1 2 1 2711.42 2768.98 32.97 o 2 2 1 33693.64 34884.77 250.58 o 3 2 1 3090.54 3095.49 17.42 o 4 2 1 18990.27 20163.30 144.73 o 5 2 1 2999.46 2783.29 18.59 o 6 2 1 3975.75 3887.72 53.94 o 7 2 1 4841.83 4680.49 34.77 o 8 2 1 103.26 127.09 8.89 o 9 2 1 3659.97 3488.54 42.24 o 10 2 1 5.40 11.69 3.63 o 11 2 1 1564.55 1580.29 19.31 o 12 2 1 425.66 426.97 10.46 o -12 3 1 202.39 227.15 9.99 o -11 3 1 508.26 531.09 10.73 o -10 3 1 599.70 581.05 11.60 o -9 3 1 1197.47 1157.62 13.70 o -8 3 1 3423.08 3304.46 60.73 o -7 3 1 553.28 554.20 8.71 o -6 3 1 4918.59 4838.97 38.53 o -5 3 1 115.27 141.16 17.61 o -4 3 1 16870.18 17385.37 165.09 o -3 3 1 5162.89 4991.91 39.67 o -2 3 1 798.50 743.00 7.39 o -1 3 1 6933.57 6944.08 52.51 o 0 3 1 3551.26 3492.79 27.27 o 1 3 1 8370.14 8875.34 73.06 o 2 3 1 6.67 17.05 1.32 o 3 3 1 15295.21 16074.76 107.72 o 4 3 1 6169.18 6521.72 39.32 o 5 3 1 4844.79 4909.59 31.45 o 6 3 1 5425.71 5490.91 38.89 o 7 3 1 565.15 548.25 6.75 o 8 3 1 3286.26 3295.11 26.35 o 9 3 1 57.91 53.55 5.60 o 10 3 1 1692.31 1642.99 23.27 o 11 3 1 274.47 249.84 9.00 o 12 3 1 546.13 570.52 12.95 o -12 4 1 211.91 209.71 8.71 o -11 4 1 82.05 94.07 6.21 o -10 4 1 133.25 150.90 6.61 o -9 4 1 587.45 549.16 10.06 o -8 4 1 272.46 259.89 7.37 o -7 4 1 1647.62 1610.30 16.51 o -6 4 1 199.53 202.02 5.17 o -5 4 1 2435.48 2325.35 20.33 o -4 4 1 1724.94 1748.31 14.97 o -3 4 1 4066.42 3906.47 27.74 o -2 4 1 1074.36 970.19 10.95 o -1 4 1 661.42 701.59 6.72 o 0 4 1 24327.38 26099.94 220.88 o 1 4 1 10863.60 12143.55 87.92 o 2 4 1 12372.02 13059.76 81.29 o 3 4 1 1192.57 1199.31 7.27 o 4 4 1 8187.92 8407.42 52.46 o 5 4 1 152.73 121.61 3.85 o 6 4 1 860.87 786.93 7.61 o 7 4 1 1216.70 1217.03 10.89 o 8 4 1 12.12 20.23 3.41 o 9 4 1 1410.12 1323.17 13.63 o 10 4 1 48.54 38.80 4.20 o 11 4 1 466.77 472.23 14.83 o 12 4 1 174.88 160.33 6.96 o -12 5 1 0.08 2.24 5.12 o -11 5 1 5.16 7.60 4.86 o -10 5 1 0.21 1.47 3.89 o -9 5 1 141.03 138.82 7.36 o -8 5 1 7.59 9.75 3.87 o -7 5 1 9.35 16.17 5.02 o -6 5 1 25.73 38.16 3.96 o -5 5 1 660.62 709.48 8.44 o -4 5 1 1164.93 1188.78 16.65 o -3 5 1 637.90 638.61 7.19 o -2 5 1 2458.17 2547.04 18.53 o -1 5 1 2634.75 2921.59 19.11 o 0 5 1 29787.86 32638.80 296.85 o 1 5 1 3128.67 3499.01 22.34 o 2 5 1 1981.94 2094.85 18.75 o 3 5 1 759.06 807.47 8.02 o 4 5 1 286.92 309.41 3.82 o 5 5 1 398.80 455.85 5.11 o 6 5 1 0.07 5.94 2.21 o 7 5 1 308.82 312.31 5.44 o 8 5 1 17.11 18.49 3.20 o 9 5 1 439.54 417.25 8.10 o 10 5 1 2.37 4.20 3.85 o 11 5 1 0.11 2.54 3.29 o 12 5 1 0.57 0.11 5.12 o -11 6 1 205.79 223.09 8.91 o -10 6 1 451.42 481.14 9.12 o -9 6 1 2254.01 2184.01 26.98 o -8 6 1 92.09 110.82 7.74 o -7 6 1 2088.66 2037.98 20.85 o -6 6 1 19.68 25.33 3.84 o -5 6 1 1948.95 1848.57 15.44 o -4 6 1 1618.72 1704.74 19.29 o -3 6 1 5685.49 5608.05 41.70 o -2 6 1 10887.03 11470.73 87.76 o -1 6 1 318.46 408.54 8.62 o 0 6 1 12736.71 13490.02 101.66 o 1 6 1 2018.06 2088.93 13.99 o 2 6 1 5958.94 6000.95 47.33 o 3 6 1 2087.56 2142.36 12.42 o 4 6 1 1058.46 975.90 7.18 o 5 6 1 251.26 220.70 4.04 o 6 6 1 407.79 389.25 6.48 o 7 6 1 1977.02 1884.40 14.83 o 8 6 1 18.02 22.17 3.12 o 9 6 1 796.42 786.00 9.72 o 10 6 1 50.31 53.73 4.86 o 11 6 1 190.33 213.58 6.48 o -11 7 1 1023.81 1012.75 14.76 o -10 7 1 983.73 994.72 15.30 o -9 7 1 1594.76 1559.26 18.45 o -8 7 1 6580.58 6530.01 59.06 o -7 7 1 216.37 211.28 12.90 o -6 7 1 5008.89 4998.70 40.38 o -5 7 1 58.44 59.62 3.96 o -4 7 1 16240.55 16795.03 142.98 o -3 7 1 6488.13 6443.49 48.13 o -2 7 1 6823.99 6870.01 49.53 o -1 7 1 15649.85 16216.80 146.01 o 0 7 1 1011.24 999.14 8.38 o 1 7 1 18955.05 19924.66 165.20 o 2 7 1 213.65 223.53 3.88 o 3 7 1 11206.53 11502.57 94.38 o 4 7 1 4859.62 4879.95 35.79 o 5 7 1 2896.54 2742.50 17.76 o 6 7 1 1620.31 1559.30 20.57 o 7 7 1 1299.36 1263.80 13.15 o 8 7 1 3906.05 3833.13 30.89 o 9 7 1 32.58 32.54 4.17 o 10 7 1 1367.18 1351.59 18.97 o 11 7 1 278.45 281.92 16.52 o -11 8 1 343.70 375.45 10.80 o -10 8 1 845.18 837.86 13.58 o -9 8 1 2707.56 2629.54 42.05 o -8 8 1 524.45 515.18 11.19 o -7 8 1 4619.97 4481.93 39.74 o -6 8 1 25.67 30.03 5.78 o -5 8 1 6672.47 6573.01 53.16 o -4 8 1 3610.86 3655.32 27.97 o -3 8 1 9813.78 9832.58 76.70 o -2 8 1 8223.47 8240.40 62.00 o -1 8 1 1692.67 1594.80 12.19 o 0 8 1 31834.04 34638.00 366.86 o 1 8 1 838.09 899.85 7.57 o 2 8 1 10442.07 10546.27 91.00 o 3 8 1 2182.43 2188.94 14.06 o 4 8 1 8169.08 8218.52 52.55 o 5 8 1 1419.23 1365.67 10.19 o 6 8 1 2220.29 2025.03 38.04 o 7 8 1 3939.30 3837.20 28.71 o 8 8 1 64.81 78.02 4.62 o 9 8 1 2239.19 2159.47 22.65 o 10 8 1 0.18 4.18 3.16 o 11 8 1 656.92 635.49 13.53 o -11 9 1 281.54 289.62 12.17 o -10 9 1 643.15 622.98 10.16 o -9 9 1 133.06 135.26 5.85 o -8 9 1 179.44 191.76 6.70 o -7 9 1 7.39 21.14 4.40 o -6 9 1 2616.51 2576.19 25.28 o -5 9 1 1534.16 1474.67 16.61 o -4 9 1 3798.90 3927.46 32.14 o -3 9 1 1158.37 1141.94 11.11 o -2 9 1 2105.58 2057.64 22.19 o -1 9 1 4293.11 4333.90 30.17 o 0 9 1 2453.52 2615.28 29.99 o 1 9 1 15.72 18.02 3.86 o 2 9 1 1168.31 1211.23 13.43 o 3 9 1 572.61 547.94 8.84 o 4 9 1 261.82 239.11 4.23 o 5 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