#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:26:34 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180783 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/14/2011442.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_2011442_Fobs loop_ _publ_author_name 'Song, Rita' 'Kim, Kwan Mook' 'Sohn, Youn Soo' _publ_section_title ; A zigzag-type one-dimensional coordination polymer formed by (2,2-dimethyl-1,3-propanediamine)bis(isonicotinato)platinum(II) and copper nitrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e447 _journal_volume 56 _journal_year 2000 _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 103.287 _cell_angle_gamma 90.000 _cell_length_a 10.1047 _cell_length_b 18.1325 _cell_length_c 15.5904 _exptl_crystal_F_000 1612.00 _reflns_d_resolution_high 0.8419 _cod_data_source_file qa0355Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (dmpda)Pt(isonic)2 CU(OH2)3(NO3)2 (H2O)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.80 _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 103808.96 104490.04 2290.54 o 4 0 0 4388.25 4728.78 221.49 o 6 0 0 4821.27 3908.45 185.25 o 8 0 0 204.44 172.69 166.77 o 10 0 0 2834.43 2635.91 122.37 o 1 1 0 1083.86 1632.94 46.00 o 2 1 0 17849.02 13246.07 552.22 o 3 1 0 6385.52 6049.66 175.16 o 4 1 0 32982.42 28978.17 460.55 o 5 1 0 9161.98 8541.70 445.67 o 6 1 0 15796.50 14867.70 291.51 o 7 1 0 15233.22 14263.73 453.92 o 8 1 0 18168.07 17686.56 522.59 o 9 1 0 4153.69 4334.26 237.49 o 10 1 0 9447.37 9499.30 326.48 o 11 1 0 876.07 978.12 96.70 o 0 2 0 13033.13 8453.37 103.65 o 1 2 0 18024.40 17178.81 595.71 o 2 2 0 7732.69 7706.84 322.27 o 3 2 0 4295.05 4364.68 121.83 o 4 2 0 14161.88 16222.07 676.74 o 5 2 0 3543.53 2979.56 104.34 o 6 2 0 1760.35 1481.13 59.29 o 7 2 0 309.36 151.38 157.72 o 8 2 0 2051.67 2039.15 104.72 o 9 2 0 166.01 239.02 129.47 o 10 2 0 12.30 169.32 182.73 o 11 2 0 277.54 347.78 84.09 o 1 3 0 3334.45 3539.58 235.23 o 2 3 0 62773.57 59083.32 2489.09 o 3 3 0 1379.95 1436.47 100.04 o 4 3 0 18083.20 18115.71 429.15 o 5 3 0 174.34 240.08 74.07 o 6 3 0 10877.90 10103.66 436.61 o 7 3 0 2045.03 1843.38 102.33 o 8 3 0 17849.55 16756.74 508.66 o 9 3 0 1483.38 1262.13 89.25 o 10 3 0 4995.88 5383.45 264.68 o 11 3 0 1604.37 1887.89 106.36 o 0 4 0 68851.52 74948.16 1031.65 o 1 4 0 49176.83 58045.22 946.96 o 2 4 0 136489.14 163592.98 5237.21 o 3 4 0 20152.16 17928.07 906.07 o 4 4 0 21436.00 24078.04 1044.32 o 5 4 0 16729.21 15381.24 1092.95 o 6 4 0 1729.28 1478.57 53.54 o 7 4 0 2375.58 2109.56 118.35 o 8 4 0 261.13 277.29 70.80 o 9 4 0 123.85 110.93 164.87 o 10 4 0 1027.72 889.56 92.22 o 11 4 0 1329.54 1010.62 100.35 o 1 5 0 961.98 1193.86 73.33 o 2 5 0 14851.27 15736.01 920.82 o 3 5 0 50342.86 52535.86 3173.03 o 4 5 0 365.29 368.52 26.16 o 5 5 0 47291.89 47995.43 2200.98 o 6 5 0 1790.11 1716.12 76.31 o 7 5 0 29072.67 28746.52 589.78 o 8 5 0 1210.31 1079.33 82.54 o 9 5 0 15357.04 13355.45 513.67 o 10 5 0 374.33 291.41 81.38 o 11 5 0 7230.05 7252.31 323.67 o 0 6 0 128.46 42.20 44.03 o 1 6 0 27045.28 25876.00 761.97 o 2 6 0 13217.21 13667.50 527.07 o 3 6 0 36191.39 33653.94 2851.35 o 4 6 0 1190.80 1091.26 39.66 o 5 6 0 10584.52 9685.82 601.58 o 6 6 0 1004.27 885.32 83.99 o 7 6 0 884.12 776.22 68.20 o 8 6 0 58.04 97.14 99.04 o 9 6 0 0.77 77.32 107.62 o 10 6 0 242.87 235.05 203.45 o 11 6 0 606.02 509.79 94.54 o 1 7 0 12358.80 12957.87 152.89 o 2 7 0 983.34 798.33 28.25 o 3 7 0 9327.82 9120.83 498.14 o 4 7 0 927.73 858.47 66.01 o 5 7 0 5407.65 5581.18 604.16 o 6 7 0 19.11 115.37 45.44 o 7 7 0 8650.51 8521.30 356.79 o 8 7 0 1.76 179.53 157.95 o 9 7 0 6977.25 6572.34 271.56 o 10 7 0 83.96 190.04 130.54 o 11 7 0 3847.87 3756.91 185.58 o 0 8 0 6993.12 7089.48 151.86 o 1 8 0 31848.19 30399.41 550.32 o 2 8 0 130.95 57.80 46.14 o 3 8 0 71450.38 65730.71 4110.34 o 4 8 0 844.98 877.85 34.78 o 5 8 0 18263.63 16326.15 856.23 o 6 8 0 1159.73 1026.29 45.16 o 7 8 0 2330.70 2253.97 103.98 o 8 8 0 210.14 194.50 65.58 o 9 8 0 129.68 243.02 72.30 o 10 8 0 51.62 159.41 174.87 o 1 9 0 1237.20 1148.79 39.79 o 2 9 0 10812.22 10935.92 279.54 o 3 9 0 10322.04 9357.64 657.01 o 4 9 0 22382.33 21624.84 976.01 o 5 9 0 32088.50 30923.41 2605.58 o 6 9 0 10021.01 9070.89 1171.20 o 7 9 0 15944.92 16227.31 459.53 o 8 9 0 5662.11 5930.79 228.20 o 9 9 0 9655.25 9028.13 312.16 o 10 9 0 3618.82 3516.10 141.33 o 0 10 0 28641.27 27814.91 258.29 o 1 10 0 17126.49 16294.94 353.57 o 2 10 0 23288.78 22935.17 863.67 o 3 10 0 1338.94 984.40 152.03 o 4 10 0 22347.46 20953.62 741.20 o 5 10 0 1485.56 1471.13 56.60 o 6 10 0 2576.18 2422.03 79.20 o 7 10 0 660.73 803.38 69.38 o 8 10 0 1.32 158.60 164.69 o 9 10 0 149.37 291.41 73.68 o 10 10 0 568.57 162.68 201.30 o 1 11 0 592.93 646.59 28.35 o 2 11 0 357.14 523.31 49.87 o 3 11 0 1210.51 1125.95 53.10 o 4 11 0 863.88 977.57 40.33 o 5 11 0 2075.94 1888.15 122.25 o 6 11 0 8639.21 7646.20 382.92 o 7 11 0 1261.61 1341.14 77.85 o 8 11 0 6122.01 5876.35 246.91 o 9 11 0 1316.05 1405.59 91.77 o 10 11 0 2774.04 2776.64 149.35 o 0 12 0 26706.46 26138.74 453.13 o 1 12 0 10077.71 9395.53 180.86 o 2 12 0 25431.59 25409.65 290.42 o 3 12 0 5975.22 5307.29 363.49 o 4 12 0 11441.14 10347.94 688.65 o 5 12 0 3342.79 3334.73 332.12 o 6 12 0 1560.81 1530.31 204.93 o 7 12 0 399.14 531.84 66.85 o 8 12 0 92.97 216.66 66.37 o 9 12 0 56.92 231.12 142.98 o 1 13 0 2774.85 2890.99 264.36 o 2 13 0 3473.56 3535.33 98.83 o 3 13 0 308.81 364.68 41.98 o 4 13 0 11288.04 10915.22 896.20 o 5 13 0 28.52 69.22 41.56 o 6 13 0 24118.43 22602.66 2326.08 o 7 13 0 156.55 115.04 143.71 o 8 13 0 16954.10 18100.16 545.99 o 9 13 0 15.22 44.02 119.51 o 0 14 0 23840.76 23342.73 299.25 o 1 14 0 8181.97 8147.92 533.90 o 2 14 0 17545.00 16891.39 778.01 o 3 14 0 2808.76 2686.73 99.08 o 4 14 0 7762.42 7307.79 573.55 o 5 14 0 1706.65 1606.32 167.23 o 6 14 0 7310.74 6251.73 531.28 o 7 14 0 461.67 418.31 69.83 o 8 14 0 39.32 13.48 246.96 o 1 15 0 620.50 637.29 36.17 o 2 15 0 533.17 595.90 37.71 o 3 15 0 2024.07 1943.21 68.15 o 4 15 0 3121.95 2928.17 145.22 o 5 15 0 467.58 473.19 43.08 o 6 15 0 1928.67 1939.53 67.84 o 7 15 0 1865.49 1647.00 86.27 o 8 15 0 2734.44 2457.15 130.92 o 0 16 0 12357.93 13102.35 427.33 o 1 16 0 1954.84 1989.58 59.91 o 2 16 0 12234.22 12618.60 412.27 o 3 16 0 1929.56 1894.52 143.77 o 4 16 0 3035.46 2636.80 326.76 o 5 16 0 740.26 700.72 56.89 o 6 16 0 1898.51 1716.27 71.66 o 7 16 0 42.06 130.01 156.45 o 1 17 0 156.98 153.78 35.87 o 2 17 0 1408.87 1456.83 53.79 o 3 17 0 2165.80 2200.84 70.97 o 4 17 0 2786.98 2842.06 94.67 o 5 17 0 7005.67 6755.03 599.08 o 6 17 0 5226.33 5136.41 384.35 o 0 18 0 495.70 429.23 40.70 o 1 18 0 19935.47 20089.20 620.79 o 2 18 0 1580.27 1593.52 98.63 o 3 18 0 11135.69 11442.95 275.24 o 4 18 0 693.69 664.47 46.36 o 5 18 0 3830.66 3675.45 302.27 o 6 18 0 103.11 173.85 59.67 o 1 19 0 197.34 225.69 125.21 o 2 19 0 105.91 151.66 39.16 o 3 19 0 2679.45 2991.69 111.37 o 4 19 0 561.28 566.76 61.64 o 5 19 0 4793.48 4643.00 291.75 o 0 20 0 3.60 125.22 110.98 o 1 20 0 7444.22 7616.37 242.47 o 2 20 0 29.55 83.84 121.26 o 3 20 0 3741.60 3909.00 136.66 o 4 20 0 143.48 89.86 59.74 o 1 21 0 708.51 606.86 54.62 o 2 21 0 308.57 334.70 134.81 o -11 0 1 13348.59 12919.83 527.19 o -9 0 1 23801.71 22479.82 618.13 o -7 0 1 16696.00 16906.82 372.78 o -5 0 1 685.38 461.54 55.36 o -3 0 1 556.37 901.13 50.28 o -1 0 1 20405.04 28998.28 230.36 o 1 0 1 92245.73 75412.66 1592.10 o 3 0 1 28156.23 23981.84 379.08 o 5 0 1 20682.92 19253.29 437.98 o 7 0 1 12820.88 13081.42 442.06 o 9 0 1 5735.27 5345.71 249.62 o 11 0 1 2182.63 2400.00 113.61 o -11 1 1 239.68 462.92 84.55 o -10 1 1 2425.97 2626.00 135.34 o -9 1 1 1359.47 1660.10 97.11 o -8 1 1 8559.27 8473.80 397.30 o -7 1 1 6461.50 5988.56 186.85 o -6 1 1 3860.59 3589.05 173.66 o -5 1 1 17571.42 16358.87 387.24 o -4 1 1 5437.84 5117.42 216.59 o -3 1 1 64477.44 61285.02 526.26 o -2 1 1 8154.39 9169.45 172.72 o -1 1 1 81324.77 111238.16 1396.52 o 0 1 1 150.17 335.06 9.06 o 1 1 1 86489.66 87946.98 1528.74 o 2 1 1 15250.15 12499.84 244.86 o 3 1 1 4371.01 5394.80 231.90 o 4 1 1 1595.01 1847.38 109.70 o 5 1 1 9764.10 9091.71 358.98 o 6 1 1 1805.34 1788.99 58.52 o 7 1 1 660.95 988.22 76.95 o 8 1 1 1122.72 1241.62 88.52 o 9 1 1 1093.71 1000.41 87.61 o 10 1 1 121.78 62.27 187.98 o 11 1 1 2897.10 2712.52 140.91 o -11 2 1 3810.92 4054.78 209.20 o -10 2 1 2252.36 2007.28 106.79 o -9 2 1 13389.10 13707.63 497.77 o -8 2 1 7230.35 7077.83 254.72 o -7 2 1 22582.21 20535.37 442.99 o -6 2 1 6668.40 6135.93 282.58 o -5 2 1 11535.83 11106.58 312.29 o -4 2 1 2051.53 1702.36 87.71 o -3 2 1 12224.35 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o -8 5 1 5896.48 6186.50 233.07 o -7 5 1 43.50 122.39 50.97 o -6 5 1 32949.73 32777.87 548.14 o -5 5 1 514.77 647.45 49.17 o -4 5 1 55563.95 58869.39 562.67 o -3 5 1 13940.82 12978.48 242.18 o -2 5 1 81557.78 84423.41 505.36 o -1 5 1 14717.68 16358.87 205.98 o 0 5 1 29597.21 28810.62 296.09 o 1 5 1 872.86 1173.73 58.75 o 2 5 1 23515.70 20658.65 856.26 o 3 5 1 4429.90 4618.99 116.04 o 4 5 1 148.81 165.63 36.27 o 5 5 1 9274.59 8478.95 376.75 o 6 5 1 305.33 331.72 74.04 o 7 5 1 2264.00 2303.17 98.93 o 8 5 1 375.51 352.61 70.16 o 9 5 1 18.84 99.05 150.66 o 10 5 1 2057.21 1846.14 107.95 o 11 5 1 160.38 122.76 201.99 o -11 6 1 4.94 173.54 192.63 o -10 6 1 7159.89 6645.66 283.58 o -9 6 1 126.32 255.22 68.95 o -8 6 1 10072.58 9701.27 399.73 o -7 6 1 433.70 527.97 44.47 o -6 6 1 32324.84 32428.92 545.22 o -5 6 1 8925.41 8912.21 279.74 o -4 6 1 32784.02 33753.02 437.89 o -3 6 1 4222.03 4505.56 155.66 o -2 6 1 1994.66 2675.74 119.96 o -1 6 1 2511.72 3993.48 126.20 o 0 6 1 39.03 120.50 25.07 o 1 6 1 105.87 231.70 17.32 o 2 6 1 12128.65 12145.80 475.57 o 3 6 1 11421.25 11352.61 569.50 o 4 6 1 35948.04 34199.19 1924.57 o 5 6 1 1808.92 1887.83 93.66 o 6 6 1 31890.89 30021.06 1383.65 o 7 6 1 3016.19 2941.97 150.24 o 8 6 1 9703.25 9132.48 406.30 o 9 6 1 1661.50 1686.45 92.59 o 10 6 1 8861.27 9367.91 324.21 o 11 6 1 448.13 441.01 96.05 o -11 7 1 151.20 17.53 81.34 o -10 7 1 29.14 156.98 125.91 o -9 7 1 1150.08 996.34 83.37 o -8 7 1 1136.10 1089.94 76.56 o -7 7 1 739.04 693.73 82.25 o -6 7 1 9139.13 9194.14 315.02 o -5 7 1 510.29 406.54 46.76 o -4 7 1 12823.70 12672.08 282.81 o -3 7 1 719.69 816.21 42.33 o -2 7 1 76116.15 82654.66 555.60 o -1 7 1 329.05 273.02 24.48 o 0 7 1 21880.45 20116.65 151.15 o 1 7 1 27.28 52.57 20.97 o 2 7 1 34663.20 32295.36 966.99 o 3 7 1 2498.15 2166.38 198.89 o 4 7 1 44937.47 40726.13 2438.26 o 5 7 1 1321.02 1312.76 46.51 o 6 7 1 3208.79 3019.87 100.24 o 7 7 1 2294.80 2281.58 120.00 o 8 7 1 20.93 74.51 144.57 o 9 7 1 44.23 81.33 102.83 o 10 7 1 701.38 684.01 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