#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018383.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_2018383_Fobs loop_ _publ_author_name 'Liu, Dong' _publ_section_title ; Poly[[\m~2~-1,3-bis(pyridin-4-yl)propane](\m~3~-1,4-phenylenediacetato)cadmium] ; _journal_coeditor_code QS3010 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m34 _journal_page_last m36 _journal_volume 68 _journal_year 2012 _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 116.506 _cell_angle_gamma 90.000 _cell_length_a 10.0216 _cell_length_b 22.3159 _cell_length_c 10.3155 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file qs3010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.82 _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 8082.10 8637.44 70.37 o 3 0 0 58745.51 62183.59 879.64 o 4 0 0 14301.45 14423.96 146.29 o 5 0 0 1809.76 1339.15 50.63 o 6 0 0 7927.79 8137.03 143.08 o 7 0 0 5299.59 5434.26 122.57 o 8 0 0 6018.91 5788.83 108.69 o 9 0 0 2250.93 2194.52 157.97 o 10 0 0 24.65 37.18 32.10 o 11 0 0 297.79 197.02 43.11 o 2 1 0 721.53 621.36 24.82 o 3 1 0 4284.69 3965.84 148.73 o 4 1 0 288.66 331.98 30.31 o 5 1 0 2088.88 1952.64 44.27 o 7 1 0 145.38 122.87 21.58 o 8 1 0 109.09 125.56 19.83 o 9 1 0 64.29 27.52 15.42 o 10 1 0 137.83 111.71 28.05 o 11 1 0 16.62 9.51 21.16 o 2 2 0 12928.21 12963.69 83.75 o 3 2 0 6402.14 6151.36 46.90 o 4 2 0 4095.29 3698.62 43.80 o 5 2 0 4072.38 3880.93 44.79 o 6 2 0 3467.31 3427.88 58.74 o 7 2 0 1787.38 1758.54 44.55 o 8 2 0 1792.74 1724.83 48.84 o 9 2 0 1613.19 1595.50 54.56 o 10 2 0 232.22 170.26 65.90 o 11 2 0 62.38 107.57 35.75 o 1 3 0 2497.35 2417.08 66.12 o 2 3 0 2703.45 2664.62 58.06 o 3 3 0 1493.06 1399.55 60.86 o 4 3 0 1920.45 1789.58 32.16 o 5 3 0 82.32 68.54 17.25 o 6 3 0 1315.04 1284.82 51.25 o 7 3 0 2125.18 2087.24 57.95 o 8 3 0 197.83 151.43 20.70 o 9 3 0 258.51 240.40 24.48 o 10 3 0 426.79 420.52 52.30 o 11 3 0 174.52 107.10 30.45 o 0 4 0 6887.68 6679.35 49.10 o 1 4 0 38.91 45.24 18.84 o 2 4 0 538.09 460.38 19.96 o 3 4 0 4372.12 4452.29 55.05 o 4 4 0 525.80 502.69 21.42 o 5 4 0 168.06 136.13 18.85 o 6 4 0 285.35 283.53 20.33 o 7 4 0 32.73 26.85 13.94 o 8 4 0 106.64 117.23 17.79 o 9 4 0 2.03 24.50 15.59 o 10 4 0 3.96 34.02 21.51 o 11 4 0 7.53 37.89 22.43 o 1 5 0 1278.44 1570.64 41.46 o 2 5 0 851.95 754.95 43.14 o 3 5 0 4664.10 4898.44 80.67 o 4 5 0 1079.57 1088.69 25.73 o 5 5 0 670.32 673.99 26.75 o 6 5 0 302.03 275.23 30.21 o 7 5 0 833.98 780.53 30.79 o 8 5 0 0.87 24.34 12.84 o 9 5 0 190.42 156.43 28.93 o 10 5 0 446.18 475.42 45.06 o 11 5 0 102.41 66.24 39.64 o 0 6 0 41.65 75.13 38.29 o 1 6 0 2202.45 1848.07 48.38 o 2 6 0 23274.70 23630.45 172.49 o 4 6 0 1255.58 1078.56 33.95 o 5 6 0 4185.54 3822.93 53.54 o 6 6 0 7066.63 7105.97 113.42 o 7 6 0 1101.98 1137.91 33.54 o 8 6 0 511.25 549.54 54.26 o 9 6 0 1310.35 1305.46 61.42 o 10 6 0 684.23 844.93 88.64 o 11 6 0 260.59 286.13 57.85 o 1 7 0 65.70 69.17 11.08 o 2 7 0 1482.12 1576.09 83.90 o 3 7 0 62.39 57.83 16.80 o 4 7 0 487.17 503.88 19.16 o 5 7 0 145.21 180.11 15.92 o 6 7 0 220.72 190.92 28.63 o 7 7 0 379.54 356.70 43.48 o 8 7 0 464.72 395.05 44.68 o 9 7 0 384.44 358.97 32.16 o 10 7 0 5.98 22.40 19.68 o 11 7 0 72.60 36.68 56.75 o 0 8 0 14576.49 14806.25 109.72 o 1 8 0 5618.55 5332.62 38.71 o 2 8 0 18149.51 17849.22 172.62 o 3 8 0 27118.45 28550.41 270.93 o 4 8 0 6898.59 6797.20 77.61 o 5 8 0 6960.19 6876.08 84.29 o 6 8 0 6359.19 6228.37 96.61 o 7 8 0 1062.51 1083.35 35.26 o 8 8 0 1662.39 1756.55 47.64 o 9 8 0 1601.87 1682.79 120.53 o 10 8 0 321.50 381.50 84.03 o 11 8 0 679.45 656.53 86.48 o 1 9 0 971.81 832.08 60.26 o 2 9 0 1289.40 1276.76 26.25 o 3 9 0 771.06 744.55 63.33 o 4 9 0 1132.14 1099.22 76.70 o 5 9 0 307.67 256.22 20.80 o 6 9 0 1.03 10.45 10.66 o 7 9 0 0.35 0.17 7.47 o 8 9 0 1.58 31.83 21.13 o 9 9 0 0.54 34.50 19.66 o 10 9 0 7.16 28.46 42.01 o 11 9 0 1.25 44.38 57.01 o 0 10 0 10456.43 10080.40 120.11 o 1 10 0 9562.93 10095.70 74.28 o 2 10 0 8609.37 8861.89 85.97 o 3 10 0 7197.95 6919.12 162.12 o 4 10 0 5317.22 5470.03 93.60 o 5 10 0 3118.60 2950.85 257.41 o 6 10 0 2039.67 2026.96 42.57 o 7 10 0 1291.79 1225.33 31.66 o 8 10 0 497.27 499.85 29.39 o 9 10 0 180.78 154.18 36.59 o 10 10 0 311.78 378.03 74.62 o 1 11 0 576.21 654.53 33.23 o 2 11 0 10.16 16.41 16.02 o 3 11 0 3.33 -9.03 25.27 o 4 11 0 182.38 155.12 41.40 o 5 11 0 369.19 402.25 56.07 o 6 11 0 198.14 152.26 32.60 o 7 11 0 68.80 45.38 8.91 o 8 11 0 649.16 693.05 27.83 o 9 11 0 448.70 302.30 76.83 o 10 11 0 0.50 86.65 42.77 o 0 12 0 68.63 122.31 28.47 o 1 12 0 392.22 423.63 41.41 o 2 12 0 260.00 300.01 24.47 o 3 12 0 534.11 517.08 53.54 o 4 12 0 81.24 54.99 38.24 o 5 12 0 457.42 451.93 106.18 o 6 12 0 182.73 201.42 70.98 o 7 12 0 38.18 64.20 50.99 o 8 12 0 26.86 122.82 67.08 o 9 12 0 16.37 75.98 53.53 o 10 12 0 0.51 26.68 41.67 o 1 13 0 1.66 13.50 10.96 o 2 13 0 273.76 299.57 32.99 o 3 13 0 137.89 136.82 26.55 o 4 13 0 274.05 257.00 44.40 o 5 13 0 1150.30 1156.48 137.64 o 6 13 0 1228.76 1170.00 90.29 o 7 13 0 566.31 462.05 133.66 o 8 13 0 183.26 142.13 71.40 o 9 13 0 134.40 144.42 58.95 o 10 13 0 79.26 88.01 55.23 o 0 14 0 9033.97 8797.24 259.32 o 1 14 0 4650.17 4692.69 49.33 o 2 14 0 4805.30 4874.80 98.11 o 3 14 0 3270.62 3293.00 103.49 o 4 14 0 509.18 511.10 47.94 o 5 14 0 2648.86 2754.69 88.18 o 6 14 0 3709.88 4032.62 294.77 o 7 14 0 1280.27 1247.76 100.63 o 8 14 0 1080.52 1242.76 108.34 o 9 14 0 507.16 588.09 92.24 o 10 14 0 175.13 120.53 45.40 o 1 15 0 406.04 370.47 21.89 o 2 15 0 8.58 19.36 40.20 o 3 15 0 4.71 20.62 22.37 o 4 15 0 96.99 106.82 27.74 o 5 15 0 218.71 368.80 97.32 o 6 15 0 21.25 -17.53 53.28 o 7 15 0 3.31 57.26 41.76 o 8 15 0 32.73 11.69 46.67 o 9 15 0 70.02 147.72 70.22 o 0 16 0 3011.27 2981.54 77.42 o 1 16 0 7238.52 7326.63 116.27 o 2 16 0 9563.54 9982.17 192.02 o 3 16 0 3985.61 4131.13 115.25 o 4 16 0 3220.79 3301.62 78.51 o 5 16 0 5449.00 5686.45 177.37 o 6 16 0 2380.28 2508.22 232.76 o 7 16 0 574.04 692.36 90.89 o 8 16 0 1584.72 1792.06 102.58 o 9 16 0 1177.49 922.84 236.49 o 1 17 0 171.05 228.38 37.74 o 2 17 0 0.01 33.44 16.50 o 3 17 0 6.49 -31.09 31.09 o 4 17 0 18.36 61.96 31.34 o 5 17 0 301.70 216.42 56.16 o 6 17 0 496.08 462.99 79.28 o 7 17 0 15.34 18.89 49.81 o 9 17 0 32.68 47.77 45.74 o 0 18 0 753.94 696.54 69.67 o 1 18 0 974.61 923.28 30.43 o 2 18 0 2769.74 2834.96 42.53 o 3 18 0 2926.54 2846.35 245.77 o 4 18 0 643.26 595.89 104.52 o 5 18 0 536.54 649.59 107.49 o 6 18 0 1190.88 1260.38 177.62 o 7 18 0 602.52 595.72 85.80 o 8 18 0 96.27 59.04 46.67 o 9 18 0 93.23 53.19 46.93 o 1 19 0 28.53 63.62 17.32 o 2 19 0 0.21 13.58 7.48 o 3 19 0 19.48 50.17 43.20 o 4 19 0 85.20 73.27 45.57 o 5 19 0 308.09 245.55 57.77 o 6 19 0 292.81 261.65 71.57 o 7 19 0 32.20 16.01 39.47 o 8 19 0 32.69 78.94 44.30 o 0 20 0 274.48 333.47 35.02 o 1 20 0 99.76 98.38 16.22 o 2 20 0 7.67 19.78 10.97 o 3 20 0 2.27 66.70 31.63 o 4 20 0 4.93 70.22 34.05 o 5 20 0 59.63 185.58 59.12 o 6 20 0 26.75 62.85 38.03 o 7 20 0 29.75 9.66 48.20 o 8 20 0 88.40 66.66 53.96 o 1 21 0 286.86 273.68 26.82 o 2 21 0 4.82 16.94 17.05 o 3 21 0 20.77 84.19 51.33 o 4 21 0 190.61 167.80 62.93 o 5 21 0 50.73 56.84 66.92 o 6 21 0 13.75 60.82 46.59 o 7 21 0 64.14 124.34 61.92 o 8 21 0 136.11 51.08 27.78 o 0 22 0 1756.07 1782.87 49.89 o 1 22 0 835.88 896.99 51.35 o 2 22 0 632.01 710.12 71.68 o 3 22 0 1271.58 1388.03 114.35 o 4 22 0 701.54 912.00 89.19 o 5 22 0 506.81 554.64 161.27 o 6 22 0 548.91 542.44 170.17 o 7 22 0 235.61 210.06 66.07 o 1 23 0 64.06 52.01 13.44 o 2 23 0 16.38 38.35 30.37 o 3 23 0 0.07 9.49 39.47 o 4 23 0 19.56 -26.34 44.89 o 5 23 0 46.09 72.84 49.13 o 6 23 0 83.34 95.63 71.66 o 7 23 0 81.89 115.03 64.12 o 0 24 0 3987.11 4140.73 131.08 o 1 24 0 979.85 919.06 48.13 o 2 24 0 316.82 362.95 84.03 o 3 24 0 1901.16 2060.06 102.24 o 4 24 0 1447.91 1629.01 106.47 o 5 24 0 779.42 775.37 105.62 o 6 24 0 668.12 718.54 108.76 o 1 25 0 25.87 4.36 15.61 o 2 25 0 96.19 136.96 37.61 o 3 25 0 25.95 113.16 60.48 o 4 25 0 7.71 142.22 64.54 o 5 25 0 29.39 127.82 49.81 o 0 26 0 506.69 431.56 103.51 o 1 26 0 632.34 522.86 35.83 o 2 26 0 591.84 612.23 81.74 o 3 26 0 350.26 472.39 78.52 o 4 26 0 309.54 331.61 65.64 o 5 26 0 352.44 238.52 82.33 o 1 27 0 0.02 5.76 28.21 o 2 27 0 0.75 52.60 51.08 o 3 27 0 190.28 208.37 53.11 o 4 27 0 79.34 71.91 20.07 o 1 28 0 0.19 86.06 43.11 o 2 28 0 38.24 15.59 32.27 o 3 28 0 8.04 50.06 40.66 o -12 1 1 428.73 400.46 53.27 o -11 1 1 580.51 671.55 46.13 o -10 1 1 856.22 852.93 51.13 o -9 1 1 3555.56 3586.02 51.77 o -8 1 1 5820.60 6268.10 107.65 o -7 1 1 2808.26 2901.36 60.59 o -6 1 1 5002.00 5028.53 64.14 o -5 1 1 11949.27 12344.35 110.68 o -4 1 1 5828.10 5808.65 46.44 o -3 1 1 15411.21 15519.02 125.19 o -2 1 1 43133.07 32242.27 280.28 o 1 1 1 11273.40 11360.68 57.53 o 2 1 1 189.13 226.36 18.12 o 3 1 1 94.02 76.81 12.68 o 4 1 1 3789.17 3579.38 45.14 o 5 1 1 2224.98 2187.25 42.32 o 6 1 1 915.16 948.77 38.82 o 7 1 1 398.75 365.45 30.80 o 8 1 1 185.36 196.72 20.68 o 9 1 1 177.04 245.63 37.76 o 10 1 1 73.70 58.99 19.82 o 11 1 1 0.06 12.79 20.54 o -12 2 1 1.59 11.74 22.26 o -11 2 1 3.21 45.37 70.43 o -10 2 1 103.70 83.42 21.56 o -9 2 1 270.23 235.52 29.94 o -8 2 1 659.74 620.33 35.06 o -7 2 1 50.26 35.92 22.36 o -6 2 1 1570.52 1603.60 34.83 o -5 2 1 13730.17 14281.63 105.73 o -4 2 1 3237.44 3254.51 63.02 o -3 2 1 65.38 35.02 15.28 o -2 2 1 25943.52 26124.42 225.56 o 1 2 1 12699.00 13253.10 161.97 o 2 2 1 6142.33 5793.07 40.63 o 3 2 1 4079.26 4206.95 42.58 o 4 2 1 8455.86 8660.78 94.41 o 5 2 1 6112.93 6178.53 66.02 o 6 2 1 2976.24 3006.59 60.10 o 7 2 1 1770.62 1735.44 66.95 o 8 2 1 596.36 575.68 36.62 o 9 2 1 780.32 696.95 57.56 o 10 2 1 711.78 681.52 53.20 o 11 2 1 140.75 164.77 35.56 o -11 3 1 51.74 54.87 15.40 o -10 3 1 21.51 53.70 16.47 o -9 3 1 462.85 500.97 51.76 o -8 3 1 1508.42 1510.16 49.86 o -7 3 1 338.57 317.63 26.75 o -6 3 1 25.66 34.82 19.39 o -5 3 1 2491.28 2523.59 142.89 o -4 3 1 10945.43 11302.39 94.42 o -3 3 1 16.80 -0.28 9.52 o -2 3 1 5411.50 5386.51 42.78 o -1 3 1 2658.88 2369.55 44.72 o 0 3 1 6590.96 6762.97 90.69 o 1 3 1 187.28 251.40 23.23 o 2 3 1 832.85 701.67 28.19 o 3 3 1 462.21 427.02 38.10 o 4 3 1 505.63 504.92 36.30 o 5 3 1 1708.52 1700.73 47.19 o 6 3 1 1108.81 1099.78 37.50 o 7 3 1 95.93 81.59 17.98 o 8 3 1 90.13 80.51 20.69 o 9 3 1 253.22 134.17 37.95 o 10 3 1 9.04 17.59 23.79 o 11 3 1 9.86 31.27 25.93 o -11 4 1 375.77 327.73 38.52 o -10 4 1 102.96 84.33 18.52 o -9 4 1 79.45 37.49 19.39 o -8 4 1 1411.55 1386.04 57.20 o -7 4 1 2563.03 2631.30 54.28 o -6 4 1 247.83 258.69 35.71 o -5 4 1 4208.90 3925.26 96.38 o -4 4 1 7237.47 6799.33 103.65 o -3 4 1 694.15 611.28 23.36 o -2 4 1 5691.88 5815.45 68.44 o -1 4 1 294.77 212.56 13.72 o 0 4 1 8927.42 9230.85 65.27 o 1 4 1 63919.32 43537.91 361.26 o 2 4 1 13212.56 13101.48 125.39 o 3 4 1 9481.48 9553.83 144.84 o 4 4 1 18832.38 20119.14 154.24 o 5 4 1 5146.38 5165.24 80.72 o 6 4 1 1811.23 1739.77 57.57 o 7 4 1 3189.58 3091.89 87.03 o 8 4 1 2642.58 2742.56 110.99 o 9 4 1 1871.33 1915.27 74.80 o 10 4 1 765.86 777.85 71.96 o 11 4 1 423.25 354.14 66.49 o -11 5 1 237.34 276.03 50.74 o -10 5 1 201.72 165.25 22.98 o -9 5 1 370.50 332.83 38.19 o -8 5 1 240.75 227.03 32.22 o -7 5 1 102.84 83.98 18.89 o -6 5 1 3180.54 3287.56 83.04 o -5 5 1 5551.75 5606.29 90.36 o -4 5 1 222.70 162.93 17.26 o -3 5 1 314.68 268.35 18.00 o -2 5 1 3067.45 2945.44 56.92 o -1 5 1 305.43 312.63 21.32 o 0 5 1 27.61 146.70 25.45 o 1 5 1 2366.44 2447.99 53.04 o 2 5 1 1374.31 1233.87 30.50 o 3 5 1 3472.59 3509.52 55.13 o 4 5 1 2216.89 2184.12 61.46 o 5 5 1 131.32 110.40 17.54 o 6 5 1 17.78 26.54 16.46 o 7 5 1 419.78 411.54 38.63 o 8 5 1 25.04 46.47 19.50 o 9 5 1 2.32 -4.05 14.55 o 10 5 1 21.56 27.69 27.27 o -11 6 1 15.37 113.42 45.15 o -10 6 1 144.86 110.71 41.42 o -9 6 1 44.04 57.48 13.96 o -8 6 1 56.77 59.34 15.19 o -7 6 1 461.91 505.32 32.49 o -6 6 1 1481.91 1433.32 70.56 o -5 6 1 1838.81 1765.86 30.59 o -4 6 1 603.88 592.13 16.68 o -3 6 1 202.63 194.33 16.88 o -2 6 1 1070.62 875.15 42.40 o -1 6 1 60.20 26.72 9.66 o 0 6 1 281.97 255.45 20.96 o 1 6 1 3886.27 4238.46 83.07 o 2 6 1 13788.13 14830.58 84.65 o 3 6 1 8308.74 8806.34 82.85 o 4 6 1 4147.17 4195.48 55.59 o 5 6 1 1402.54 1472.44 39.07 o 6 6 1 736.58 671.69 28.22 o 7 6 1 1546.85 1464.97 61.30 o 8 6 1 1309.06 1328.80 50.20 o 9 6 1 894.38 779.94 65.98 o 10 6 1 725.33 636.04 105.34 o -11 7 1 972.84 876.93 117.91 o -10 7 1 652.39 708.59 51.37 o -9 7 1 662.03 711.23 35.72 o -8 7 1 1763.31 1678.17 80.17 o -7 7 1 2324.08 2257.47 49.63 o -6 7 1 4590.55 4738.72 81.70 o -5 7 1 9038.29 9376.29 97.66 o -4 7 1 7154.53 6788.50 79.35 o -3 7 1 10459.36 10607.50 119.25 o -2 7 1 10305.14 10603.25 127.19 o -1 7 1 2267.18 1920.15 39.84 o 0 7 1 3831.46 3565.37 68.61 o 1 7 1 7102.88 7219.15 57.05 o 2 7 1 16166.59 16577.81 106.33 o 3 7 1 10727.90 11248.34 106.02 o 4 7 1 1389.29 1237.40 81.02 o 5 7 1 2138.00 2072.72 68.37 o 6 7 1 3089.41 3250.61 78.93 o 7 7 1 314.12 317.14 23.16 o 8 7 1 84.78 84.90 26.57 o 9 7 1 188.30 174.76 33.55 o 10 7 1 92.49 57.85 55.73 o -11 8 1 167.28 29.82 48.28 o -10 8 1 10.56 40.53 32.10 o -9 8 1 254.07 251.01 29.00 o -8 8 1 61.30 50.24 16.23 o -7 8 1 40.72 27.97 11.18 o -6 8 1 764.39 828.05 43.30 o -5 8 1 260.80 281.76 17.84 o -4 8 1 78.09 61.24 24.14 o -3 8 1 496.84 618.24 53.24 o -2 8 1 667.04 734.11 74.95 o -1 8 1 21.68 22.91 18.73 o 0 8 1 1084.39 1064.41 27.99 o 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