#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015682.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_2015682_Fobs loop_ _publ_author_name 'Tessier, Christian' 'Rochon, Fernande D.' _publ_section_title ; trans-Bis(3-acetylpyridine-\kN)diiodoplatinum(II) ; _journal_coeditor_code FA3046 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m620 _journal_page_last m622 _journal_volume 62 _journal_year 2006 _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 98.570 _cell_angle_gamma 90.000 _cell_length_a 4.6320 _cell_length_b 16.4560 _cell_length_c 11.4830 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file fa3046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c:\xscans\aix in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 281.94 _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 1 0 0 14262.05 16236.58 386.63 o 2 0 0 2853.54 3115.37 135.40 o 3 0 0 21542.09 21511.84 790.17 o 4 0 0 530.59 539.51 67.53 o 5 0 0 165.68 196.36 73.85 o 1 1 0 34.28 98.93 34.40 o 2 1 0 900.56 935.23 45.67 o 3 1 0 5.80 6.44 51.54 o 4 1 0 271.38 324.40 63.38 o 5 1 0 40.41 64.30 72.70 o 0 2 0 42715.09 39237.43 580.81 o 1 2 0 2023.47 2232.02 91.68 o 2 2 0 1504.31 1562.52 72.13 o 3 2 0 22780.39 22095.76 821.92 o 4 2 0 863.08 749.34 69.48 o 5 2 0 280.73 314.04 77.42 o 1 3 0 13664.10 13668.31 498.10 o 2 3 0 6964.83 6380.86 246.06 o 3 3 0 21.44 53.38 54.18 o 4 3 0 1015.21 1033.36 71.55 o 5 3 0 358.66 320.49 83.86 o 0 4 0 35800.44 37159.09 813.41 o 1 4 0 6669.56 6994.92 290.92 o 2 4 0 6522.02 6175.18 233.29 o 3 4 0 8168.24 7663.15 313.81 o 4 4 0 1248.86 1232.83 78.22 o 5 4 0 428.09 491.20 86.28 o 1 5 0 16883.38 15910.57 667.66 o 2 5 0 10713.03 10584.58 391.23 o 3 5 0 21.41 -31.52 65.34 o 4 5 0 1877.91 1607.38 86.16 o 5 5 0 308.02 401.24 83.52 o 0 6 0 5366.31 5690.42 247.78 o 1 6 0 12935.55 12681.32 464.51 o 2 6 0 9567.83 9787.85 397.91 o 3 6 0 2151.35 1933.16 103.30 o 4 6 0 1996.71 2043.94 94.90 o 5 6 0 524.21 658.34 90.07 o 1 7 0 8643.07 8093.27 339.47 o 2 7 0 3894.14 3818.46 178.88 o 3 7 0 1.03 89.38 79.14 o 4 7 0 997.08 826.52 88.23 o 5 7 0 166.76 178.65 95.25 o 0 8 0 250.38 344.64 67.30 o 1 8 0 30472.63 31482.25 1077.76 o 2 8 0 15542.35 15638.63 576.44 o 3 8 0 239.03 184.98 87.43 o 4 8 0 2785.02 2969.97 181.98 o 5 8 0 1096.00 1235.82 111.58 o 1 9 0 2722.78 2815.82 98.47 o 2 9 0 816.05 761.53 95.71 o 3 9 0 0.24 -28.07 88.12 o 4 9 0 278.67 396.64 94.33 o 5 9 0 9.12 52.46 106.52 o 0 10 0 125.16 198.78 69.37 o 1 10 0 17143.55 16881.00 599.33 o 2 10 0 13780.43 15806.92 591.16 o 3 10 0 37.43 113.19 90.88 o 4 10 0 3147.26 3045.31 137.47 o 5 10 0 911.03 1018.75 129.76 o 1 11 0 32.04 -18.41 82.59 o 2 11 0 674.81 822.96 99.85 o 3 11 0 6.63 -86.51 96.63 o 4 11 0 13.47 2.19 106.18 o 5 11 0 1.58 -56.37 123.78 o 0 12 0 75.57 171.75 80.52 o 1 12 0 12232.94 12231.41 492.00 o 2 12 0 5951.35 5848.02 194.18 o 3 12 0 36.70 2.88 98.58 o 4 12 0 1465.56 1606.46 166.69 o 1 13 0 3874.20 3615.77 201.43 o 2 13 0 579.10 375.24 98.58 o 3 13 0 1.30 153.23 95.59 o 4 13 0 109.13 -123.66 123.66 o 0 14 0 975.33 1035.66 99.04 o 1 14 0 5509.71 5349.92 220.87 o 2 14 0 5501.22 5600.24 257.22 o 3 14 0 564.15 506.15 109.05 o 4 14 0 884.88 923.04 132.29 o 1 15 0 1308.85 1216.49 105.03 o 2 15 0 2253.67 2398.01 121.59 o 3 15 0 23.51 -100.77 106.64 o 4 15 0 219.17 303.35 129.64 o 0 16 0 4448.42 4460.82 165.88 o 1 16 0 2489.28 2457.60 154.26 o 2 16 0 1810.01 1882.66 120.44 o 3 16 0 1428.43 1776.25 124.58 o 1 17 0 1089.74 1187.85 104.57 o 2 17 0 942.77 930.29 113.19 o 3 17 0 27.48 -72.13 115.38 o 0 18 0 5783.19 5768.07 204.30 o 1 18 0 1348.87 1323.24 111.81 o 2 18 0 1069.77 1223.85 113.77 o 3 18 0 2285.22 2360.97 148.16 o 1 19 0 146.20 164.84 101.46 o 2 19 0 154.91 209.94 106.06 o 0 20 0 4211.71 4078.44 224.09 o 1 20 0 374.74 241.92 111.01 o 2 20 0 308.57 105.95 117.34 o 1 21 0 10.08 -27.38 110.89 o -5 1 1 32.70 86.16 70.17 o -4 1 1 5954.83 5486.01 257.68 o -3 1 1 10533.88 10005.26 384.91 o -2 1 1 283.22 252.96 37.96 o -1 1 1 69776.37 65675.29 738.75 o 0 1 1 45568.66 45110.25 685.32 o 1 1 1 96.73 176.46 41.53 o 2 1 1 38002.86 38587.60 831.36 o 3 1 1 10606.57 10498.99 386.40 o 4 1 1 38.03 130.56 60.39 o 5 1 1 1541.27 1647.99 112.73 o -5 2 1 4.67 139.88 70.40 o -4 2 1 432.63 521.34 67.76 o -3 2 1 2776.08 2972.27 130.79 o -2 2 1 146.34 161.39 37.85 o -1 2 1 14146.42 14116.03 409.52 o 0 2 1 3599.54 3748.45 97.65 o 1 2 1 0.42 -5.29 55.45 o 2 2 1 3948.22 4006.43 173.36 o 3 2 1 2052.33 2070.40 89.15 o 4 2 1 0.02 35.32 60.16 o 5 2 1 65.25 77.65 80.06 o -5 3 1 87.57 87.54 74.08 o -4 3 1 5637.09 5570.90 223.63 o -3 3 1 9763.00 9837.08 378.58 o -2 3 1 2011.36 2057.97 105.60 o -1 3 1 28955.24 28335.93 607.15 o 0 3 1 33995.04 32981.55 416.71 o 1 3 1 687.46 676.17 65.11 o 2 3 1 16450.56 17132.58 772.46 o 3 3 1 7587.84 7269.51 287.59 o 4 3 1 389.20 326.12 67.30 o 5 3 1 1098.03 1180.95 115.15 o -5 4 1 29.48 64.30 74.77 o -4 4 1 1181.14 1076.04 75.58 o -3 4 1 3914.10 3572.17 161.97 o -2 4 1 1195.84 1195.90 72.01 o -1 4 1 17033.07 16200.69 529.16 o 0 4 1 29196.57 28283.79 465.76 o 1 4 1 720.47 704.93 66.95 o 2 4 1 5129.64 4910.03 247.67 o 3 4 1 3166.46 3270.21 183.14 o 4 4 1 159.64 137.70 68.68 o 5 4 1 476.87 444.26 87.66 o -5 5 1 667.50 594.73 86.74 o -4 5 1 1417.77 1453.81 112.04 o -3 5 1 3040.68 3109.62 146.44 o -2 5 1 3162.69 3132.05 141.49 o -1 5 1 17526.29 16813.59 594.84 o 0 5 1 11255.02 12678.72 382.99 o 1 5 1 14423.23 14665.20 694.46 o 2 5 1 6189.19 5971.91 289.08 o 3 5 1 3300.74 3302.65 136.32 o 4 5 1 1090.98 1062.12 86.39 o 5 5 1 588.24 592.77 94.21 o -5 6 1 39.55 134.59 83.52 o -4 6 1 1206.35 1178.19 81.56 o -3 6 1 4655.99 4544.22 176.92 o -2 6 1 72.30 89.84 52.92 o -1 6 1 7774.28 7551.00 282.87 o 0 6 1 19543.41 19424.51 500.00 o 1 6 1 24.74 144.14 63.50 o 2 6 1 6329.99 6611.62 304.15 o 3 6 1 5581.08 5261.57 258.37 o 4 6 1 3.47 86.39 80.41 o 5 6 1 136.84 260.90 91.80 o -5 7 1 1375.92 1347.98 105.37 o -4 7 1 1079.54 1052.45 85.47 o -3 7 1 2303.75 2327.38 122.86 o -2 7 1 24061.09 22143.04 873.00 o -1 7 1 5309.87 5741.38 251.81 o 0 7 1 17284.20 18111.92 532.63 o 1 7 1 29870.11 30711.75 1015.30 o 2 7 1 3233.78 3239.84 125.39 o 3 7 1 2097.18 2127.45 117.22 o 4 7 1 3468.95 3223.04 127.00 o 5 7 1 235.47 365.70 101.46 o -5 8 1 59.36 75.69 95.48 o -4 8 1 665.16 671.00 84.90 o -3 8 1 1153.58 1134.59 87.20 o -2 8 1 58.08 2.65 69.37 o -1 8 1 2536.80 2695.72 144.37 o 0 8 1 7625.19 7791.89 224.89 o 1 8 1 843.14 850.68 77.88 o 2 8 1 2726.90 2739.90 147.47 o 3 8 1 1180.76 1214.19 110.55 o 4 8 1 7.65 -100.54 100.54 o 5 8 1 83.29 98.24 107.67 o -5 9 1 1667.82 1757.04 124.47 o -4 9 1 339.13 334.98 83.75 o -3 9 1 2122.18 2083.74 102.84 o -2 9 1 23353.77 21511.84 1005.52 o -1 9 1 982.14 1084.09 76.27 o 0 9 1 3049.62 3156.97 189.69 o 1 9 1 39368.37 38121.02 1264.92 o 2 9 1 1403.42 1484.64 97.89 o 3 9 1 2156.07 2137.00 122.51 o 4 9 1 4711.14 4730.11 219.60 o 5 9 1 86.69 75.00 120.33 o -5 10 1 1.88 154.03 107.79 o -4 10 1 6.17 15.99 87.89 o -3 10 1 4.39 96.28 84.21 o -2 10 1 329.46 398.14 89.04 o -1 10 1 202.66 240.65 79.72 o 0 10 1 16.47 419.47 319.34 o 1 10 1 0.99 -4.26 79.49 o 2 10 1 30.27 177.61 86.39 o 3 10 1 277.25 300.47 98.12 o 4 10 1 9.77 148.28 112.73 o 5 10 1 1.57 187.39 125.62 o -5 11 1 1460.54 1529.85 138.73 o -4 11 1 199.91 148.62 100.20 o -3 11 1 1322.55 1171.28 103.19 o -2 11 1 22805.50 21557.97 758.31 o -1 11 1 1497.41 1530.19 96.51 o 0 11 1 2259.37 2360.67 168.12 o 1 11 1 26360.44 25676.68 1170.59 o 2 11 1 581.06 825.95 93.64 o 3 11 1 581.64 598.87 101.81 o 4 11 1 3236.49 3409.51 159.32 o 5 11 1 141.54 2.88 138.16 o -4 12 1 13.43 39.80 101.35 o -3 12 1 446.24 506.04 96.63 o -2 12 1 21.95 -95.82 98.47 o -1 12 1 604.48 699.87 92.95 o 0 12 1 1725.84 1671.62 74.08 o 1 12 1 63.31 19.90 90.19 o 2 12 1 186.38 115.84 91.68 o 3 12 1 681.39 646.04 107.44 o 4 12 1 9.70 -2.76 121.02 o -4 13 1 254.00 156.56 111.93 o -3 13 1 1065.97 1089.61 112.96 o -2 13 1 8201.95 8155.04 369.61 o -1 13 1 537.95 548.14 93.18 o 0 13 1 2596.28 2618.75 93.06 o 1 13 1 11426.07 12547.64 512.36 o 2 13 1 823.59 777.06 94.33 o 3 13 1 827.50 846.08 110.89 o 4 13 1 1828.08 1595.76 145.17 o -4 14 1 213.75 368.92 121.25 o -3 14 1 963.13 1221.21 114.00 o -2 14 1 35.27 -54.76 95.59 o -1 14 1 2117.05 2047.62 106.98 o 0 14 1 2262.90 2149.07 175.72 o 1 14 1 242.83 263.20 92.03 o 2 14 1 2010.82 1982.51 112.62 o 3 14 1 659.91 716.21 110.20 o 4 14 1 35.35 -124.70 124.70 o -4 15 1 486.75 241.69 137.01 o 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801.16 915.79 85.36 o -4 5 2 83.01 121.82 64.19 o -3 5 2 2263.28 2123.08 129.99 o -2 5 2 11060.54 11285.14 533.53 o -1 5 2 1566.61 1692.05 79.72 o 0 5 2 11137.39 11221.44 398.60 o 1 5 2 17777.43 16804.04 651.44 o 2 5 2 1071.77 936.38 77.42 o 3 5 2 2231.34 2221.67 125.73 o 4 5 2 1331.58 1328.08 114.34 o 5 5 2 39.74 81.67 94.67 o -5 6 2 741.43 678.36 93.29 o -4 6 2 1105.93 1011.04 77.19 o -3 6 2 6290.36 6151.48 288.28 o -2 6 2 8633.76 8133.88 323.94 o -1 6 2 4031.45 3921.65 176.23 o 0 6 2 20708.18 19382.89 480.94 o 1 6 2 12873.17 13592.62 637.06 o 2 6 2 3871.14 3725.98 197.17 o 3 6 2 5476.35 5689.39 185.67 o 4 6 2 1455.77 1433.45 125.85 o 5 6 2 207.91 259.06 109.40 o -5 7 2 435.02 498.68 88.12 o -4 7 2 218.39 306.80 68.22 o -3 7 2 1312.90 1354.76 81.56 o -2 7 2 7092.64 6883.10 279.30 o -1 7 2 1906.86 2095.70 79.60 o 0 7 2 11170.11 11518.43 1087.83 o 1 7 2 8013.16 7861.13 301.51 o 2 7 2 1578.97 1598.29 93.29 o 3 7 2 1765.00 1865.17 120.79 o 4 7 2 749.71 744.62 127.46 o 5 7 2 52.70 13.80 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148.51 o -5 11 2 7.95 -102.15 110.55 o -4 11 2 1.57 -92.72 92.72 o -3 11 2 305.16 419.76 86.62 o -2 11 2 26.42 49.58 86.39 o -1 11 2 313.07 308.41 80.75 o 0 11 2 146.34 29.23 108.82 o 1 11 2 55.84 -50.39 86.28 o 2 11 2 0.46 188.54 88.12 o 3 11 2 75.03 173.24 95.71 o 4 11 2 18.70 -0.58 113.42 o -4 12 2 24.01 -60.39 98.24 o -3 12 2 5588.01 5611.28 292.99 o -2 12 2 4721.13 4748.17 199.36 o -1 12 2 606.83 679.05 94.44 o 0 12 2 21159.48 21423.56 520.27 o 1 12 2 7937.84 8334.38 375.36 o 2 12 2 86.19 -42.91 88.12 o 3 12 2 3233.89 3224.54 192.91 o 4 12 2 875.47 850.80 127.69 o -4 13 2 124.11 91.91 102.50 o -3 13 2 631.53 559.18 103.42 o -2 13 2 1622.39 1497.29 148.51 o -1 13 2 17.79 -14.84 88.58 o 0 13 2 1101.13 1188.37 95.77 o 1 13 2 2121.36 2161.50 109.86 o 2 13 2 166.84 120.44 89.15 o 3 13 2 91.94 47.16 102.38 o 4 13 2 394.61 377.31 123.20 o -4 14 2 539.45 466.47 120.33 o -3 14 2 2991.34 2932.01 194.75 o -2 14 2 3031.72 3017.36 133.33 o -1 14 2 583.78 438.17 97.43 o 0 14 2 4852.58 4949.08 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