#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/60/2216073.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_2216073_Fobs loop_ _publ_author_name 'Kong, Li-Li' 'Gao, Shan' 'Huo, Li-Hua' _publ_section_title ; Poly[[(1,10-phenanthroline)cadmium(II)]-\m~3~-2-(4-carboxylatophenoxy)propionato] ; _journal_coeditor_code NG2338 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2759 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.018 _cell_angle_gamma 90.000 _cell_length_a 21.2144 _cell_length_b 10.5064 _cell_length_c 19.7751 _exptl_crystal_F_000 2000.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file ng2338Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 500.41 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 250405.66 242389.70 8712.67 o 6 0 0 94633.81 93919.37 1339.34 o 8 0 0 15.66 130.57 36.28 o 10 0 0 30935.07 32222.62 433.58 o 12 0 0 5484.70 5726.07 123.78 o 14 0 0 8380.68 8385.84 122.76 o 16 0 0 7906.66 7980.74 304.72 o 18 0 0 1364.55 1130.17 150.98 o 20 0 0 2770.83 2903.12 568.21 o 22 0 0 344.13 486.09 160.77 o 3 1 0 65.35 271.46 18.61 o 5 1 0 140863.41 140284.84 1370.63 o 7 1 0 10644.89 9781.70 106.53 o 9 1 0 48070.80 48562.75 592.07 o 11 1 0 32512.24 33040.61 308.60 o 13 1 0 98.64 138.94 30.12 o 15 1 0 27674.95 27515.31 336.67 o 17 1 0 10131.55 10194.25 284.64 o 19 1 0 2312.76 2200.10 179.99 o 21 1 0 4013.95 4257.35 183.61 o 23 1 0 238.74 303.00 137.63 o 0 2 0 76349.82 76789.95 1002.37 o 2 2 0 1828.06 1665.47 43.20 o 4 2 0 6809.06 6569.21 71.28 o 6 2 0 28815.54 27767.55 226.32 o 8 2 0 287.00 313.16 34.96 o 10 2 0 67207.91 67029.34 645.61 o 12 2 0 2790.73 3038.90 81.16 o 14 2 0 5320.55 4876.76 203.27 o 16 2 0 20261.41 20567.30 386.05 o 18 2 0 3.60 118.94 91.60 o 20 2 0 3830.74 4178.52 190.06 o 22 2 0 1522.10 1635.43 163.74 o 1 3 0 25413.91 23065.39 233.74 o 3 3 0 336.12 632.44 44.59 o 5 3 0 34555.50 36177.29 344.95 o 7 3 0 5384.13 5254.47 93.47 o 9 3 0 44581.20 45307.50 497.10 o 11 3 0 5973.13 5493.01 112.10 o 13 3 0 792.99 769.38 66.02 o 15 3 0 9076.97 8575.41 365.76 o 17 3 0 1816.49 1871.36 185.22 o 19 3 0 382.66 349.44 125.32 o 21 3 0 1473.12 1729.36 170.46 o 23 3 0 54.13 207.90 113.43 o 0 4 0 15585.74 14070.99 220.26 o 2 4 0 9747.52 8436.81 214.51 o 4 4 0 296.42 474.18 53.22 o 6 4 0 21239.74 21675.97 220.86 o 8 4 0 216.10 429.03 46.22 o 10 4 0 6295.96 5867.30 116.51 o 12 4 0 386.24 370.85 69.12 o 14 4 0 727.40 835.98 69.35 o 16 4 0 2685.35 2663.35 173.84 o 18 4 0 7.31 8.80 41.76 o 20 4 0 1487.85 1935.76 172.00 o 22 4 0 603.84 595.94 151.48 o 1 5 0 7191.96 6998.51 103.58 o 3 5 0 752.15 1059.84 68.28 o 5 5 0 16.14 27.94 32.28 o 7 5 0 1779.16 1759.55 66.52 o 9 5 0 99.92 172.75 65.57 o 11 5 0 2268.12 2269.15 84.90 o 13 5 0 16.75 21.21 47.30 o 15 5 0 2550.23 2330.28 128.97 o 17 5 0 81.58 29.34 62.76 o 19 5 0 15.82 -72.57 142.88 o 21 5 0 581.40 539.70 161.46 o 0 6 0 1373.68 1536.63 78.33 o 2 6 0 68.82 153.03 50.75 o 4 6 0 1353.80 1601.60 74.78 o 6 6 0 51.63 102.93 55.91 o 8 6 0 37.02 223.26 60.38 o 10 6 0 55.13 29.77 49.16 o 12 6 0 485.84 516.38 64.96 o 14 6 0 98.86 181.01 75.80 o 16 6 0 1383.48 1216.20 75.72 o 18 6 0 53.11 -2.08 78.79 o 20 6 0 182.56 -124.26 175.80 o 1 7 0 69.74 181.55 49.27 o 3 7 0 45.40 -15.39 40.76 o 5 7 0 922.21 1049.00 77.32 o 7 7 0 892.52 1092.38 71.04 o 9 7 0 681.83 794.28 70.69 o 11 7 0 23.38 110.86 63.24 o 13 7 0 14.64 43.87 48.69 o 15 7 0 133.03 95.10 61.80 o 17 7 0 9.00 35.66 51.97 o 19 7 0 31.56 57.94 88.57 o 0 8 0 234.20 357.46 100.25 o 2 8 0 62.75 78.46 49.76 o 4 8 0 324.52 271.22 66.76 o 6 8 0 74.47 181.33 59.33 o 8 8 0 1073.75 1012.57 93.45 o 10 8 0 964.55 992.96 85.97 o 12 8 0 762.80 902.45 106.23 o 14 8 0 517.34 393.93 86.96 o 16 8 0 691.42 457.48 98.77 o 18 8 0 1.71 73.10 90.73 o 1 9 0 4621.59 4581.41 124.79 o 3 9 0 255.63 320.95 66.08 o 5 9 0 5571.96 5842.94 177.17 o 7 9 0 271.21 328.49 71.98 o 9 9 0 4474.25 4186.85 120.09 o 11 9 0 256.36 346.03 68.33 o 13 9 0 254.71 202.46 79.46 o 15 9 0 274.84 239.64 74.72 o 17 9 0 546.06 245.97 165.33 o 0 10 0 8193.74 8408.86 341.78 o 2 10 0 201.76 233.34 66.03 o 4 10 0 2530.98 2827.47 161.06 o 6 10 0 2231.87 2454.35 111.70 o 8 10 0 325.99 317.28 72.38 o 10 10 0 3694.65 3570.80 139.85 o 12 10 0 307.80 267.25 81.81 o 14 10 0 304.34 133.13 76.12 o 16 10 0 2034.28 1995.14 164.42 o 1 11 0 2729.36 3224.65 153.31 o 3 11 0 2.91 84.59 78.21 o 5 11 0 4293.60 4549.25 144.08 o 7 11 0 1150.15 1082.38 145.14 o 9 11 0 1990.78 2082.51 142.09 o 11 11 0 2432.13 2329.51 358.29 o 13 11 0 22.32 25.83 72.33 o 0 12 0 10009.82 10053.63 394.28 o 2 12 0 80.13 216.00 99.36 o 4 12 0 2074.28 2292.87 140.03 o 6 12 0 2330.44 2393.88 151.12 o 8 12 0 291.69 281.43 93.38 o 10 12 0 2959.39 3031.97 151.67 o 1 13 0 3250.69 3579.83 207.51 o 3 13 0 392.84 377.53 105.09 o 5 13 0 2386.77 2765.82 156.47 o 7 13 0 285.78 170.53 89.89 o -23 1 1 128.03 299.85 118.56 o -21 1 1 60.56 86.28 113.89 o -19 1 1 729.55 726.71 107.40 o -17 1 1 3070.08 3196.22 108.76 o -15 1 1 1914.55 1916.94 58.93 o -13 1 1 3516.48 3734.99 58.74 o -11 1 1 632.38 609.19 65.35 o -9 1 1 191.54 116.41 45.04 o -7 1 1 2839.31 2398.78 61.45 o -5 1 1 4330.35 3810.21 51.66 o -3 1 1 1480.43 2843.70 48.28 o 3 1 1 2042.75 1560.61 86.76 o 5 1 1 45.35 230.87 26.45 o 7 1 1 5816.23 6026.39 87.46 o 9 1 1 4406.17 4319.91 121.81 o 11 1 1 125.49 219.88 90.15 o 13 1 1 389.89 534.31 92.19 o 15 1 1 0.22 138.26 92.42 o 17 1 1 13.27 37.33 81.19 o 19 1 1 141.70 337.05 97.13 o 21 1 1 5.00 72.64 103.38 o 23 1 1 2.71 232.75 203.77 o -24 2 1 553.10 685.78 135.16 o -22 2 1 590.45 787.49 144.86 o -20 2 1 712.48 632.92 131.84 o -18 2 1 5905.34 6188.86 394.66 o -16 2 1 1394.06 1426.34 85.68 o -14 2 1 573.69 645.58 57.32 o -12 2 1 1283.26 1347.89 84.24 o -10 2 1 159.30 471.32 36.37 o -8 2 1 15101.83 13401.05 137.02 o -6 2 1 3143.27 2483.47 43.47 o -4 2 1 587.22 983.40 36.83 o -2 2 1 10470.85 11943.09 93.00 o 0 2 1 826.49 847.27 33.62 o 2 2 1 14519.81 15377.92 157.84 o 4 2 1 10380.64 9453.97 102.50 o 6 2 1 1600.07 1718.03 48.70 o 8 2 1 20948.17 21035.89 239.33 o 10 2 1 1157.75 1356.80 51.51 o 12 2 1 4379.43 4307.94 62.89 o 14 2 1 16.22 36.27 69.40 o 16 2 1 105.23 100.01 98.85 o 18 2 1 1992.78 1835.02 189.41 o 20 2 1 19.87 219.67 115.82 o 22 2 1 406.50 542.54 125.98 o -23 3 1 1114.44 1154.27 162.99 o -21 3 1 1.64 -104.56 104.56 o -19 3 1 3911.17 4275.82 216.53 o -17 3 1 2468.75 2390.25 230.77 o -15 3 1 770.91 1091.07 123.76 o -13 3 1 12044.87 12027.55 170.84 o -11 3 1 201.86 329.18 46.53 o -9 3 1 8909.78 8290.29 102.37 o -7 3 1 27397.99 26483.14 230.68 o -5 3 1 195.78 183.67 28.59 o -3 3 1 6255.02 6593.72 80.86 o -1 3 1 38477.54 40383.05 359.65 o 1 3 1 51.28 81.76 30.02 o 3 3 1 3633.28 3106.92 62.27 o 5 3 1 7.49 166.28 36.17 o 7 3 1 7969.37 7747.60 135.84 o 9 3 1 1916.34 2022.86 79.84 o 11 3 1 1716.62 1741.73 83.66 o 13 3 1 7961.23 8057.25 151.00 o 15 3 1 78.46 58.57 40.14 o 17 3 1 4787.29 5068.75 201.06 o 19 3 1 1550.80 1828.80 193.97 o 21 3 1 333.05 290.01 130.96 o -22 4 1 998.11 1099.00 177.36 o -20 4 1 985.03 1037.05 140.16 o -18 4 1 5922.20 6067.28 251.97 o -16 4 1 449.66 466.84 70.47 o -14 4 1 2389.45 2707.69 104.21 o -12 4 1 15290.49 15131.52 216.26 o -10 4 1 5029.85 5035.41 113.17 o -8 4 1 48411.79 47856.65 484.26 o -6 4 1 267.77 391.86 37.26 o -4 4 1 13808.94 12435.25 147.84 o -2 4 1 18798.77 17615.52 166.92 o 0 4 1 1173.61 1227.03 48.81 o 2 4 1 34597.74 34251.75 358.07 o 4 4 1 6347.37 5785.77 95.24 o 6 4 1 11474.72 11644.01 140.62 o 8 4 1 47153.73 46654.34 468.44 o 10 4 1 163.86 270.18 62.92 o 12 4 1 8710.38 8420.56 155.13 o 14 4 1 3711.53 3652.73 137.53 o 16 4 1 1070.99 991.29 105.30 o 18 4 1 4501.48 4610.10 284.29 o 20 4 1 209.05 278.82 138.40 o 22 4 1 1064.59 939.66 190.50 o -21 5 1 613.04 679.84 144.98 o -19 5 1 3332.36 3302.61 222.09 o -17 5 1 5209.84 5205.88 189.44 o -15 5 1 856.95 1004.26 82.91 o -13 5 1 9084.55 9250.11 179.36 o -11 5 1 1429.45 1387.24 72.46 o -9 5 1 32143.35 31099.09 328.55 o -7 5 1 16213.44 15634.90 174.53 o -5 5 1 1939.13 1618.95 61.39 o -3 5 1 83540.73 80155.66 807.67 o -1 5 1 18143.35 16906.54 188.39 o 1 5 1 29012.74 29084.35 289.08 o 3 5 1 86264.68 87618.77 906.22 o 5 5 1 1414.39 1650.70 63.41 o 7 5 1 51768.69 51642.54 557.39 o 9 5 1 16864.65 16235.20 292.97 o 11 5 1 5107.66 4866.15 154.34 o 13 5 1 8479.92 7679.86 199.01 o 15 5 1 213.59 240.94 60.27 o 17 5 1 2639.56 2487.76 252.50 o 19 5 1 2364.85 2837.73 221.08 o 21 5 1 803.30 706.03 175.95 o -20 6 1 515.47 761.11 325.30 o -18 6 1 4996.33 4608.92 258.69 o -16 6 1 634.74 627.92 79.64 o -14 6 1 9065.12 8750.48 227.94 o -12 6 1 7911.14 7650.76 141.98 o -10 6 1 2120.37 2040.45 82.17 o -8 6 1 39307.39 39340.23 481.56 o -6 6 1 15858.80 15366.16 191.73 o -4 6 1 15126.65 13823.00 182.74 o -2 6 1 71281.94 68948.64 721.16 o 0 6 1 606.85 844.55 82.53 o 2 6 1 40286.31 40451.89 394.74 o 4 6 1 6950.43 6738.19 111.16 o 6 6 1 18949.40 19070.02 246.70 o 8 6 1 36438.55 35415.30 425.78 o 10 6 1 92.53 126.44 45.59 o 12 6 1 13610.71 12528.00 203.02 o 14 6 1 5318.12 5379.45 182.41 o 16 6 1 1542.62 1201.23 118.86 o 18 6 1 6027.17 6841.05 389.33 o 20 6 1 28.08 242.19 157.39 o -19 7 1 4494.28 4817.92 208.74 o -17 7 1 3318.96 3292.75 166.96 o -15 7 1 404.42 471.27 115.28 o -13 7 1 8152.90 8180.62 190.62 o -11 7 1 1719.18 1709.75 97.21 o -9 7 1 9860.11 10075.92 184.75 o -7 7 1 17526.15 16922.20 242.69 o -5 7 1 12.28 75.41 56.07 o -3 7 1 40560.64 39993.17 446.37 o -1 7 1 5919.33 5563.07 118.60 o 1 7 1 22288.38 22370.21 237.26 o 3 7 1 22081.58 22091.31 256.67 o 5 7 1 4024.89 4161.61 102.66 o 7 7 1 14600.56 14374.35 201.13 o 9 7 1 12279.24 11524.27 173.41 o 11 7 1 98.55 208.70 55.67 o 13 7 1 14364.47 14015.88 230.17 o 15 7 1 1165.37 1024.61 86.87 o 17 7 1 4237.84 4259.54 282.59 o 19 7 1 2126.31 2365.77 434.23 o -18 8 1 4672.84 4495.89 242.95 o -16 8 1 198.90 153.93 113.11 o -14 8 1 5246.08 5419.29 150.17 o -12 8 1 9352.53 8853.29 176.72 o -10 8 1 2166.65 2345.19 97.94 o -8 8 1 17850.16 17761.94 304.11 o -6 8 1 7667.41 7652.42 146.41 o -4 8 1 7138.86 7601.58 142.74 o -2 8 1 24920.10 23039.86 542.14 o 0 8 1 284.21 285.91 57.58 o 2 8 1 15045.65 14556.23 191.22 o 4 8 1 1108.94 1105.78 78.48 o 6 8 1 6973.51 7014.03 145.62 o 8 8 1 12973.33 12456.82 203.15 o 10 8 1 1.85 55.01 58.54 o 12 8 1 8545.83 8332.05 158.03 o 14 8 1 2106.70 2235.01 174.08 o 16 8 1 720.89 640.28 205.03 o 18 8 1 3450.72 3105.48 174.98 o -17 9 1 463.28 370.87 121.92 o -15 9 1 1.93 -21.12 64.67 o -13 9 1 2962.80 2792.30 109.63 o -11 9 1 145.32 107.75 63.96 o -9 9 1 6171.88 6296.78 154.36 o -7 9 1 4047.59 3990.51 165.07 o -5 9 1 4048.17 4117.60 119.36 o -3 9 1 10196.16 10336.25 184.68 o -1 9 1 5513.53 5639.38 133.25 o 1 9 1 2816.33 3231.58 132.02 o 3 9 1 26436.68 25804.90 318.32 o 5 9 1 42.88 44.65 53.22 o 7 9 1 11481.83 11650.82 197.72 o 9 9 1 3249.70 3474.75 124.42 o 11 9 1 62.75 109.37 70.43 o 13 9 1 4511.87 4584.81 182.57 o 15 9 1 123.22 155.76 90.32 o 17 9 1 892.46 602.90 201.27 o -16 10 1 128.67 32.88 75.43 o -14 10 1 1141.52 810.26 183.30 o -12 10 1 1430.86 1725.39 116.09 o -10 10 1 1736.07 2149.22 248.63 o -8 10 1 4176.30 4569.98 184.13 o -6 10 1 626.52 689.73 94.37 o -4 10 1 3190.82 3441.87 121.05 o -2 10 1 2828.58 3073.51 121.71 o 0 10 1 289.21 333.11 69.16 o 2 10 1 563.86 531.64 96.93 o 4 10 1 1290.53 1231.90 106.64 o 6 10 1 947.47 965.64 89.69 o 8 10 1 3614.11 4093.87 152.59 o 10 10 1 0.24 61.33 73.28 o 12 10 1 3039.81 3253.62 134.74 o 14 10 1 145.19 101.78 75.53 o -13 11 1 858.87 333.27 153.92 o -11 11 1 91.59 65.30 85.00 o -9 11 1 551.84 555.03 105.65 o -7 11 1 1177.05 1136.91 153.20 o -5 11 1 447.20 417.23 88.19 o -3 11 1 1707.49 1830.07 105.98 o -1 11 1 1670.48 1979.49 113.86 o 1 11 1 5.61 14.58 60.08 o 3 11 1 1114.59 1110.25 102.35 o 5 11 1 225.59 193.81 83.86 o 7 11 1 1853.53 2099.52 123.71 o 9 11 1 313.99 250.80 84.70 o 11 11 1 171.08 110.87 82.43 o 13 11 1 734.19 272.32 172.28 o -10 12 1 236.60 186.52 97.53 o -8 12 1 37.97 -49.22 73.23 o -6 12 1 254.67 223.88 86.07 o -4 12 1 21.87 37.22 70.41 o -2 12 1 150.68 287.94 91.42 o 0 12 1 3.49 190.62 79.72 o 2 12 1 179.15 216.30 84.27 o 4 12 1 3.52 -40.82 69.69 o 6 12 1 274.30 235.48 83.41 o 8 12 1 195.79 188.23 86.98 o 10 12 1 0.63 -15.47 87.94 o -7 13 1 71.31 -65.90 96.98 o -5 13 1 17.90 35.01 80.57 o -3 13 1 561.25 737.18 153.86 o -1 13 1 3.88 66.37 118.36 o 1 13 1 0.35 135.43 88.07 o 3 13 1 194.00 246.60 87.73 o 5 13 1 39.75 114.66 92.68 o -24 0 2 448.47 173.96 145.54 o -22 0 2 676.24 474.90 353.56 o -20 0 2 8286.62 7018.06 568.89 o -18 0 2 181.39 216.40 97.15 o -16 0 2 16408.26 16364.12 254.53 o -14 0 2 5882.40 6082.28 130.22 o -12 0 2 20525.81 20347.21 466.46 o -10 0 2 61683.09 62024.84 2329.73 o -8 0 2 7743.05 8960.44 165.50 o -6 0 2 117159.54 125482.02 2804.04 o -4 0 2 9030.91 7729.26 89.63 o 2 0 2 52381.27 51107.18 669.76 o 4 0 2 40232.97 39899.30 778.62 o 6 0 2 47072.34 47106.94 970.59 o 8 0 2 2870.11 3026.39 160.39 o 10 0 2 29322.71 30547.25 732.85 o 12 0 2 1670.06 1783.17 296.24 o 14 0 2 3769.21 4515.57 291.20 o 16 0 2 29078.88 29963.69 660.35 o 18 0 2 1903.05 2026.93 243.97 o 20 0 2 3982.38 4472.93 363.51 o 22 0 2 130.38 182.59 194.44 o -23 1 2 499.57 267.04 102.61 o -21 1 2 3922.03 4128.04 164.34 o -19 1 2 3.60 52.90 36.70 o -17 1 2 5578.15 5942.05 106.40 o -15 1 2 6900.32 6902.32 114.08 o -13 1 2 596.18 751.69 74.87 o -11 1 2 38930.97 39436.54 482.54 o -9 1 2 47279.84 47208.26 548.30 o -7 1 2 40101.68 40816.37 335.59 o -5 1 2 56751.73 59726.71 494.64 o -3 1 2 1805.89 2042.21 24.72 o 1 1 2 71586.26 77947.78 700.98 o 3 1 2 30705.53 29349.18 285.72 o 5 1 2 39335.01 38197.80 424.82 o 7 1 2 3287.58 3219.07 98.31 o 9 1 2 23197.20 22742.87 679.85 o 11 1 2 18467.17 19151.93 304.40 o 13 1 2 8489.40 8379.82 413.52 o 15 1 2 25201.86 25679.17 498.10 o 17 1 2 514.45 515.23 150.32 o 19 1 2 3108.54 3441.64 184.28 o 21 1 2 3725.40 4468.97 247.20 o -24 2 2 35.89 -13.39 93.22 o -22 2 2 3033.85 3211.74 190.76 o -20 2 2 3928.24 3822.61 164.23 o -18 2 2 15.81 69.78 34.18 o -16 2 2 28524.88 28418.69 369.01 o -14 2 2 2030.93 1971.68 107.44 o -12 2 2 4972.38 4788.32 109.74 o -10 2 2 29790.72 29792.97 320.09 o -8 2 2 4596.12 4872.28 83.64 o -6 2 2 6327.60 6385.86 68.77 o -4 2 2 4976.61 4864.74 54.13 o -2 2 2 34686.02 34282.73 246.17 o 0 2 2 137198.47 144627.58 1278.52 o 2 2 2 9752.98 10783.95 107.73 o 4 2 2 68856.33 68351.25 595.04 o 6 2 2 58974.55 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