#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218600.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_2218600_Fobs loop_ _publ_author_name 'Lee, Dong-Heon' 'Park, Gyungse' _publ_section_title ; Poly[bis(N,N-dimethylformamide)tris(\m~4~-trans-stilbene-4,4'-dicarboxylato)tricadmium(II)]: a two-dimensional network with an unusual 3^6^ topology ; _journal_coeditor_code BG2189 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m861 _journal_page_last m862 _journal_volume 64 _journal_year 2008 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 16.4881 _cell_length_b 16.4881 _cell_length_c 16.7919 _exptl_crystal_F_000 1914.00 _reflns_d_resolution_high 0.7484 _[local]_cod_data_source_file bg2189Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XF006, [Cd3(SDA)3(DMF)2], yellow hexagonal crystal, R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 453.79 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 4 0 72503.78 68704.52 2854.40 o -4 5 0 67049.84 73492.41 5617.38 o -1 5 0 68236.09 59431.99 1426.35 o -3 6 0 37610.09 47095.74 1704.21 o 0 6 0 105176.93 114705.66 6226.69 o -5 7 0 94185.59 98392.70 5708.04 o -2 7 0 95933.49 94712.53 2336.87 o -7 8 0 102502.54 119379.68 9876.02 o -4 8 0 109820.95 118548.94 6464.97 o -1 8 0 122114.99 126089.05 2792.93 o -6 9 0 46927.00 41066.36 2428.17 o 0 9 0 43496.59 46286.18 2941.33 o -8 10 0 62015.23 54460.63 1608.58 o -5 10 0 69578.48 70489.68 3297.37 o -2 10 0 37607.82 36721.23 818.77 o -10 11 0 12546.44 13563.67 696.37 o -7 11 0 38864.70 39679.80 3252.05 o -4 11 0 48770.73 46668.56 1228.90 o -1 11 0 27967.38 27828.46 869.91 o 0 12 0 18032.50 18561.87 789.04 o -11 13 0 23846.82 24456.63 1801.35 o -8 13 0 40524.00 38355.55 2835.75 o -5 13 0 28008.54 27209.59 1294.12 o -2 13 0 9290.56 9466.48 236.61 o -13 14 0 15938.60 16948.99 950.76 o -10 14 0 15270.71 15648.91 1599.27 o -7 14 0 24528.72 22442.94 1099.30 o -4 14 0 18237.37 17280.20 779.40 o -1 14 0 17413.00 17465.97 678.31 o -12 15 0 11332.76 11426.24 712.69 o -9 15 0 15417.48 13956.85 598.06 o -6 15 0 14726.45 13768.64 527.51 o -3 15 0 13983.16 13474.99 827.79 o 0 15 0 12052.84 11703.27 924.13 o -14 16 0 7856.83 8003.76 568.61 o -11 16 0 10078.73 9091.17 832.60 o -8 16 0 11363.57 10479.17 870.36 o -5 16 0 6162.18 5909.72 822.10 o -2 16 0 10340.77 9977.74 1123.78 o -16 17 0 6307.93 7112.33 330.44 o -13 17 0 6576.06 6960.08 395.34 o -10 17 0 7675.03 7599.10 480.87 o -7 17 0 7372.08 6447.84 1234.86 o -4 17 0 9241.45 9553.91 539.15 o -1 17 0 6558.28 7352.15 584.37 o -15 18 0 4137.63 4425.09 234.92 o -12 18 0 5762.25 5818.03 311.68 o -9 18 0 6790.18 5563.38 844.00 o -6 18 0 6176.62 4618.05 626.48 o -3 18 0 7497.81 7516.54 639.82 o 0 18 0 3718.07 4422.14 227.81 o -17 19 0 2533.86 2573.03 156.75 o -14 19 0 2508.76 2694.29 178.12 o -11 19 0 5447.52 5667.92 476.59 o -8 19 0 4007.74 4122.70 537.93 o -5 19 0 4409.74 5208.11 489.59 o -2 19 0 3083.15 3250.80 219.71 o -16 20 0 2914.97 3407.99 185.74 o -13 20 0 4468.53 4773.11 190.41 o -10 20 0 4905.16 5222.59 563.55 o -7 20 0 3222.42 3983.31 572.69 o -4 20 0 2810.95 3496.33 379.11 o -15 21 0 2892.76 3103.29 234.27 o -12 21 0 5238.23 5520.28 351.30 o -9 21 0 3456.83 3461.46 258.11 o -6 21 0 2661.14 2499.68 199.70 o -1 1 1 77482.05 66795.20 4733.42 o -3 2 1 386.85 272.34 22.81 o 0 2 1 61096.88 71490.80 3340.63 o -5 3 1 2109.91 1679.83 177.35 o -2 3 1 46342.73 58437.16 5483.19 o 1 3 1 17624.71 17203.26 2371.91 o -7 4 1 6292.48 5160.84 157.24 o -4 4 1 50122.77 65681.41 2198.31 o -1 4 1 42749.31 52407.02 1544.81 o 2 4 1 11345.80 12288.88 668.29 o -9 5 1 41652.64 46769.44 3492.80 o -6 5 1 3782.94 5851.52 203.31 o -3 5 1 48872.13 41656.29 2499.09 o 0 5 1 18034.46 24554.58 1605.04 o 3 5 1 36049.38 39443.45 5289.56 o -11 6 1 23624.19 21299.56 1280.65 o -8 6 1 24131.82 28064.93 1035.70 o -5 6 1 18519.78 18778.83 1310.09 o -2 6 1 40999.33 42052.94 1264.63 o 1 6 1 18724.79 20475.88 1662.41 o 4 6 1 26366.32 24813.40 736.47 o -13 7 1 5157.61 5304.50 148.79 o -10 7 1 8333.65 7554.92 228.52 o -7 7 1 9269.31 11367.80 467.28 o -4 7 1 19541.91 20128.42 2896.60 o -1 7 1 30762.79 37417.52 1304.87 o 2 7 1 24415.79 25545.73 900.11 o 5 7 1 13846.04 13134.28 453.85 o -15 8 1 4978.12 5207.52 723.53 o -12 8 1 8546.54 8793.57 417.56 o -9 8 1 14299.91 14646.86 556.96 o -6 8 1 27461.48 25954.14 2578.00 o -3 8 1 26801.64 26818.10 791.58 o 0 8 1 23147.02 26712.80 1882.51 o 3 8 1 6868.63 7429.74 818.88 o 6 8 1 7547.49 7151.49 472.70 o -17 9 1 2169.20 1966.18 286.85 o -14 9 1 4418.49 4006.55 116.82 o -11 9 1 7490.91 8043.89 281.92 o -8 9 1 15137.95 19887.50 2079.19 o -5 9 1 9966.09 8397.59 703.92 o -2 9 1 6967.81 7203.94 255.22 o 1 9 1 8325.57 6860.28 570.00 o 4 9 1 8444.32 7854.57 344.96 o 7 9 1 2888.71 2808.56 142.57 o -19 10 1 1227.68 1208.82 227.51 o -16 10 1 628.40 543.20 58.57 o -13 10 1 2698.43 2535.82 79.75 o -10 10 1 9352.14 9564.65 689.25 o -7 10 1 10972.74 13036.19 1714.88 o -4 10 1 12533.31 13262.34 1377.55 o -1 10 1 4068.01 4533.15 261.32 o 2 10 1 569.19 447.56 42.74 o 5 10 1 3811.17 3942.21 156.85 o 8 10 1 2539.38 2437.34 247.61 o -21 11 1 1437.09 1578.90 115.15 o -18 11 1 1809.89 1634.90 273.73 o -15 11 1 2593.28 2609.03 131.49 o -12 11 1 1735.04 1893.68 87.46 o -9 11 1 7597.21 7245.97 257.95 o -6 11 1 10664.28 11345.24 751.71 o -3 11 1 11022.98 9773.79 264.80 o 0 11 1 948.49 1180.06 57.66 o 3 11 1 4162.15 4147.40 218.62 o 6 11 1 2838.78 2783.97 118.95 o 9 11 1 1505.65 1468.98 86.86 o -20 12 1 1052.77 1153.00 97.68 o -17 12 1 2624.69 2949.25 417.97 o -14 12 1 6299.32 6744.02 191.22 o -11 12 1 11570.05 12354.55 1019.26 o -8 12 1 13249.72 15024.95 2010.68 o -5 12 1 15701.29 16476.92 956.28 o -2 12 1 7251.17 7045.17 255.74 o 1 12 1 7290.64 7828.38 415.93 o 4 12 1 5105.49 5246.01 245.29 o 7 12 1 1476.56 1572.96 128.19 o -19 13 1 1227.48 1392.53 138.07 o -16 13 1 2985.82 2946.58 125.58 o -13 13 1 9368.00 10477.50 416.91 o -10 13 1 10488.99 12823.27 1402.63 o -7 13 1 12605.15 13678.33 2283.23 o -4 13 1 9169.63 8813.07 381.69 o -1 13 1 1775.41 1887.10 91.19 o 2 13 1 3558.09 3357.60 145.58 o 5 13 1 1795.84 1963.05 121.32 o 8 13 1 1517.55 1856.56 166.20 o -21 14 1 1051.37 1434.38 112.90 o -18 14 1 2990.92 3024.23 329.68 o -15 14 1 3446.26 3697.85 186.28 o -12 14 1 3014.66 2575.11 135.49 o -9 14 1 3575.56 2969.10 146.98 o -6 14 1 8038.06 6666.99 307.11 o -3 14 1 2906.06 2791.94 114.56 o 0 14 1 4834.60 5423.16 207.95 o 3 14 1 1840.83 1960.49 129.48 o 6 14 1 474.65 508.14 75.31 o -20 15 1 1022.19 990.81 92.50 o -17 15 1 3029.80 2933.76 338.93 o -14 15 1 3186.82 3339.34 172.00 o -11 15 1 1219.40 1177.54 80.26 o -8 15 1 3187.70 3315.56 294.60 o -5 15 1 5022.20 5139.02 322.58 o -2 15 1 3831.37 4363.40 181.28 o 1 15 1 4087.25 4607.92 225.73 o 4 15 1 534.29 663.66 83.93 o -19 16 1 1243.14 1379.27 123.90 o -16 16 1 1986.96 2343.34 138.69 o -13 16 1 2563.38 3126.06 411.85 o -10 16 1 1893.67 1745.82 259.15 o -7 16 1 3270.58 2938.22 282.84 o -4 16 1 1924.81 2092.26 350.12 o -1 16 1 3484.71 3490.27 374.68 o 2 16 1 1746.30 2014.59 151.81 o -18 17 1 1436.08 1695.82 119.56 o -15 17 1 1278.71 1440.48 104.62 o -12 17 1 1162.21 1365.36 93.66 o -9 17 1 2279.15 1968.03 110.65 o -6 17 1 2195.71 1961.50 112.27 o -3 17 1 3237.31 3155.43 240.18 o 0 17 1 2182.92 2307.41 206.72 o -17 18 1 1560.90 1920.70 127.88 o -14 18 1 1042.01 1114.25 76.72 o -11 18 1 1294.47 1308.25 129.14 o -8 18 1 1879.24 1644.60 210.10 o -5 18 1 1655.65 1453.99 134.34 o -2 18 1 1758.25 2087.38 122.78 o 1 18 1 584.03 816.62 141.94 o -19 19 1 683.92 682.84 123.26 o -16 19 1 839.52 919.05 128.41 o -13 19 1 1463.68 1509.30 85.42 o -10 19 1 2171.79 2361.88 278.48 o -7 19 1 1184.22 1176.88 208.13 o -4 19 1 1522.55 1651.68 110.19 o -1 19 1 913.01 1084.82 157.40 o -15 20 1 1290.83 1442.36 106.68 o -12 20 1 2802.35 3069.70 163.72 o -9 20 1 1672.72 1604.34 170.82 o -6 20 1 1082.61 1103.29 123.90 o -3 20 1 820.18 834.29 94.89 o -14 21 1 1481.68 1714.02 116.67 o -11 21 1 2099.83 2648.39 305.68 o -8 21 1 842.77 1035.96 279.04 o 0 1 2 11785.64 12502.21 808.27 o -2 2 2 176.96 58.35 13.41 o 1 2 2 22622.97 36424.15 1523.62 o -4 3 2 131833.81 133416.41 13580.70 o -1 3 2 31.60 4.81 9.52 o 2 3 2 7820.54 8164.87 679.19 o -6 4 2 12530.95 15801.63 542.29 o -3 4 2 370.13 430.67 41.44 o 0 4 2 3562.77 3012.46 136.90 o 3 4 2 27299.34 27976.24 3959.85 o -8 5 2 61.64 64.85 13.01 o -5 5 2 12643.22 14224.23 316.27 o -2 5 2 250.75 1007.67 74.46 o 1 5 2 1584.71 2471.71 113.59 o 4 5 2 2768.04 2866.92 204.92 o -10 6 2 557.26 630.62 40.35 o -7 6 2 41829.36 57055.82 1994.78 o -4 6 2 5734.70 3466.20 197.17 o -1 6 2 667.72 1029.11 77.39 o 2 6 2 105.14 113.50 13.86 o 5 6 2 42.29 27.08 17.23 o -12 7 2 370.58 588.32 42.32 o -9 7 2 4833.45 4689.64 209.08 o -6 7 2 18838.69 16932.73 581.40 o -3 7 2 5490.06 4654.61 126.82 o 0 7 2 9241.75 11501.65 911.72 o 3 7 2 187.35 229.52 16.92 o 6 7 2 1259.43 1329.35 104.50 o -14 8 2 1566.52 2032.12 90.09 o -11 8 2 605.08 567.57 35.62 o -8 8 2 6085.97 6068.24 229.59 o -5 8 2 1869.75 1169.41 153.53 o -2 8 2 2172.67 2338.51 69.80 o 1 8 2 3366.72 3201.24 161.11 o 4 8 2 653.40 914.84 47.64 o 7 8 2 276.73 236.78 28.47 o -16 9 2 2177.43 1986.69 140.96 o -13 9 2 1575.84 1241.75 59.57 o -10 9 2 1457.42 1328.85 54.93 o -7 9 2 2425.33 1728.13 172.57 o -4 9 2 14783.93 12159.86 989.64 o -1 9 2 11852.19 13919.58 493.82 o 2 9 2 5722.36 5925.76 246.14 o 5 9 2 685.09 898.08 57.91 o 8 9 2 250.91 181.40 38.96 o -18 10 2 165.38 201.40 35.88 o -15 10 2 863.71 809.94 39.20 o -12 10 2 1114.37 1090.47 60.22 o -9 10 2 321.91 461.00 34.54 o -6 10 2 1856.30 1731.78 171.76 o -3 10 2 3828.93 4111.43 116.13 o 0 10 2 925.18 1058.36 78.30 o 3 10 2 974.33 847.67 44.50 o 6 10 2 346.43 446.86 51.96 o 9 10 2 94.31 92.09 35.35 o -20 11 2 38.77 31.99 61.84 o -17 11 2 628.97 529.53 88.25 o -14 11 2 655.50 828.44 47.12 o -11 11 2 1545.77 1600.11 125.11 o -8 11 2 1527.11 1255.14 117.95 o -5 11 2 95.21 68.15 14.88 o -2 11 2 2066.16 2012.36 87.08 o 1 11 2 4171.05 4415.35 187.28 o 4 11 2 20.29 3.57 25.17 o 7 11 2 8.44 2.53 32.85 o 10 11 2 4.96 0.00 64.20 o -19 12 2 90.02 101.64 46.35 o -16 12 2 457.75 449.11 41.37 o -13 12 2 405.54 421.28 38.91 o -10 12 2 2400.52 2405.35 193.46 o -7 12 2 26.12 44.19 17.14 o -4 12 2 646.66 455.74 48.78 o -1 12 2 2501.34 2291.44 334.66 o 2 12 2 174.28 177.03 41.07 o 5 12 2 5.14 0.00 40.13 o 8 12 2 44.38 93.31 48.54 o -21 13 2 1.72 0.00 49.43 o -18 13 2 43.88 43.13 42.91 o -15 13 2 158.20 125.31 25.69 o -12 13 2 142.79 58.34 30.37 o -9 13 2 325.35 230.32 28.59 o -6 13 2 63.64 0.00 22.17 o -3 13 2 27.05 26.48 21.39 o 0 13 2 135.52 118.26 35.48 o 3 13 2 8.31 0.00 33.18 o 6 13 2 164.29 182.76 52.17 o -20 14 2 2.40 41.66 65.71 o -17 14 2 27.48 0.00 31.64 o -14 14 2 481.23 600.85 57.43 o -11 14 2 4227.75 5309.43 1024.37 o -8 14 2 3086.47 3539.93 847.43 o -5 14 2 99.27 126.15 25.23 o -2 14 2 2206.46 2548.04 115.96 o 1 14 2 179.66 216.96 40.02 o 4 14 2 33.71 55.13 48.57 o 7 14 2 32.82 20.18 66.78 o -19 15 2 29.86 39.91 49.16 o -16 15 2 223.66 255.90 40.06 o -13 15 2 25.84 0.00 31.55 o -10 15 2 1826.81 1508.58 213.25 o -7 15 2 723.37 498.44 48.06 o -4 15 2 886.34 633.08 79.63 o -1 15 2 222.54 220.59 41.13 o 2 15 2 10.78 0.00 36.81 o 5 15 2 282.61 333.10 67.35 o -18 16 2 46.37 0.00 48.96 o -15 16 2 394.08 208.49 42.35 o -12 16 2 1226.16 966.67 77.96 o -9 16 2 924.23 911.30 124.81 o -6 16 2 2.36 0.00 24.83 o -3 16 2 321.74 314.00 49.54 o 0 16 2 5.82 0.00 37.74 o 3 16 2 169.08 155.79 59.05 o -17 17 2 32.73 33.64 48.85 o -14 17 2 189.27 207.41 41.34 o -11 17 2 1306.37 1260.55 117.80 o -8 17 2 16.69 0.00 28.41 o -5 17 2 41.26 24.01 26.46 o -2 17 2 20.31 62.64 47.16 o 1 17 2 0.73 0.00 69.57 o -19 18 2 12.42 0.00 67.64 o -16 18 2 10.47 0.00 48.12 o -13 18 2 18.37 0.00 41.86 o -10 18 2 164.87 145.83 36.07 o -7 18 2 26.88 0.32 31.75 o -4 18 2 142.03 150.96 41.50 o -1 18 2 3.97 0.00 42.18 o -18 19 2 31.19 6.44 73.87 o -15 19 2 63.74 20.28 46.74 o -12 19 2 48.62 0.00 35.74 o -9 19 2 4.08 0.00 37.12 o -6 19 2 113.01 107.93 36.12 o -3 19 2 47.05 65.39 45.85 o -14 20 2 75.21 104.82 43.26 o -11 20 2 64.03 35.34 40.68 o -8 20 2 0.34 0.00 35.03 o -5 20 2 12.79 14.35 42.35 o -13 21 2 8.30 0.00 49.66 o -10 21 2 11.69 0.00 48.31 o -7 21 2 85.10 31.78 59.70 o 0 0 3 10301.99 8737.60 527.59 o 1 1 3 148280.70 132538.39 8123.23 o -1 2 3 8571.31 8606.68 255.60 o 2 2 3 22269.61 25929.90 1013.00 o -3 3 3 1218.46 784.99 48.10 o 0 3 3 10109.11 15645.06 922.48 o -5 4 3 9999.70 12045.49 495.05 o -2 4 3 5233.16 4854.37 336.22 o 1 4 3 7877.61 7968.07 503.94 o 4 4 3 750.42 645.54 30.90 o -7 5 3 14097.00 17402.44 553.71 o -4 5 3 7426.24 6476.39 251.44 o -1 5 3 2306.13 2408.98 183.86 o 2 5 3 4173.94 7364.16 312.48 o 5 5 3 1443.56 1519.25 69.21 o -9 6 3 297.43 760.59 42.94 o 0 6 3 394.04 356.15 40.16 o 3 6 3 54.74 19.76 28.77 o 6 6 3 270.83 328.81 26.30 o -11 7 3 126.77 166.56 15.23 o -8 7 3 10151.72 8374.20 269.50 o -5 7 3 597.68 768.96 56.63 o -2 7 3 899.32 1312.71 94.24 o 1 7 3 1236.54 1268.71 56.20 o 4 7 3 77.09 45.91 17.14 o 7 7 3 551.67 738.63 48.43 o -13 8 3 319.35 347.31 23.88 o -10 8 3 46.43 161.12 15.11 o -7 8 3 5188.31 6368.63 420.28 o -4 8 3 673.52 1363.20 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