#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203442.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_2203442_Fobs loop_ _publ_author_name 'Mizota, Mina' 'Sakai, Ken' _publ_section_title ; Di-\m-2-aminopyridinato-bis[(2,2'-bipyridine)platinum(II)] dinitrate tetrahydrate as a head-to-tail isomer ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m473 _journal_page_last m476 _journal_volume 60 _journal_year 2004 _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 108.411 _cell_angle_gamma 90.000 _cell_length_a 14.1356 _cell_length_b 16.0180 _cell_length_c 16.4055 _exptl_crystal_F_000 2000.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file hb6028Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pt2mn in P2(1)/n 2004/03/13 11:44:07 015 KENX' _shelx_refln_list_code 4 _shelx_f_calc_maximum 703.48 _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 25601.03 31078.79 969.10 o 4 0 0 234417.83 256609.27 8388.93 o 6 0 0 5962.85 7067.64 292.54 o 8 0 0 1592.71 1938.60 209.13 o 10 0 0 26252.63 25343.64 691.54 o 12 0 0 1.86 12.51 192.56 o 14 0 0 2004.93 2027.54 410.45 o 16 0 0 17.22 90.71 585.61 o 2 1 0 4389.11 6224.76 196.29 o 3 1 0 5955.42 6761.45 148.05 o 4 1 0 22823.73 22002.58 560.36 o 5 1 0 113780.75 120372.00 3125.93 o 6 1 0 26516.47 26152.39 723.11 o 7 1 0 3028.21 3096.89 155.14 o 8 1 0 1200.81 1375.57 132.55 o 9 1 0 8587.09 7418.46 264.36 o 10 1 0 621.49 730.61 152.28 o 11 1 0 23.32 -2.73 131.94 o 12 1 0 3.53 -98.55 131.72 o 13 1 0 328.93 428.83 181.12 o 14 1 0 852.83 1098.81 282.06 o 15 1 0 1303.30 1541.91 335.89 o 16 1 0 174.49 202.45 335.13 o 0 2 0 53172.65 63660.59 1253.60 o 1 2 0 218242.55 218158.05 3712.69 o 2 2 0 1906.29 2210.77 92.69 o 3 2 0 18985.96 25071.09 621.86 o 4 2 0 12309.23 13149.10 299.37 o 5 2 0 2722.28 2096.64 112.96 o 6 2 0 547.15 864.04 106.40 o 7 2 0 62.53 326.17 92.16 o 8 2 0 46.61 178.88 95.90 o 9 2 0 22676.42 22676.48 702.13 o 10 2 0 2229.17 2088.42 184.61 o 11 2 0 7092.74 6601.70 356.57 o 12 2 0 2.56 -60.85 129.28 o 13 2 0 715.58 1015.52 235.24 o 14 2 0 230.03 315.87 256.48 o 15 2 0 395.31 570.24 303.53 o 16 2 0 7.39 294.14 294.41 o 1 3 0 65.93 135.87 39.03 o 2 3 0 21013.86 23013.72 614.70 o 3 3 0 9849.42 10350.14 275.42 o 4 3 0 69359.82 61531.28 1783.63 o 5 3 0 9772.00 13787.31 265.80 o 6 3 0 73941.75 65624.41 1649.67 o 7 3 0 1905.60 1776.27 124.67 o 8 3 0 7929.29 6789.20 222.67 o 9 3 0 12.32 371.21 122.17 o 10 3 0 2126.62 1939.08 173.05 o 11 3 0 541.24 570.28 144.27 o 12 3 0 2.43 -17.90 144.47 o 13 3 0 597.32 777.74 223.63 o 14 3 0 2171.90 2467.70 347.06 o 15 3 0 132.28 201.14 292.59 o 16 3 0 398.31 668.62 320.02 o 0 4 0 357728.56 416824.03 13264.11 o 1 4 0 54732.80 68005.39 636.87 o 2 4 0 14453.51 12352.38 266.40 o 3 4 0 22640.61 24119.23 676.81 o 4 4 0 7627.13 6776.43 164.28 o 5 4 0 2319.92 2483.14 136.28 o 6 4 0 37.31 50.58 80.94 o 7 4 0 4169.57 4537.90 177.72 o 8 4 0 7072.59 7524.16 325.64 o 9 4 0 5679.07 5642.80 227.70 o 10 4 0 11677.19 10695.92 317.60 o 11 4 0 1989.20 2031.24 221.03 o 12 4 0 39.89 -8.38 155.65 o 13 4 0 867.31 851.11 234.39 o 14 4 0 551.40 748.98 296.53 o 15 4 0 83.65 31.84 280.89 o 16 4 0 56.30 313.91 303.93 o 1 5 0 26258.85 25908.99 325.20 o 2 5 0 5583.65 5197.82 199.21 o 3 5 0 13457.06 13277.11 364.01 o 4 5 0 1705.56 2228.55 161.93 o 5 5 0 113293.15 109244.41 2600.16 o 6 5 0 60.68 251.50 89.22 o 7 5 0 2341.58 2503.44 149.14 o 8 5 0 1456.34 1247.56 135.98 o 9 5 0 7448.34 6713.36 284.22 o 10 5 0 110.86 286.97 173.86 o 11 5 0 0.00 71.00 174.86 o 12 5 0 1420.77 1466.03 223.07 o 13 5 0 588.77 745.12 257.20 o 14 5 0 93.41 201.35 306.30 o 15 5 0 1446.68 1646.91 384.24 o 16 5 0 8.20 160.75 326.76 o 0 6 0 148312.81 153325.06 1639.31 o 1 6 0 48857.37 55606.63 921.49 o 2 6 0 18.54 44.62 70.34 o 3 6 0 1555.26 1681.65 148.62 o 4 6 0 8546.66 9514.61 308.37 o 5 6 0 3816.76 3763.14 223.96 o 6 6 0 6524.22 7469.98 304.46 o 7 6 0 6432.83 6463.02 213.11 o 8 6 0 225.84 425.11 152.04 o 9 6 0 6487.00 5749.66 318.79 o 10 6 0 10921.04 10728.18 625.31 o 11 6 0 1165.49 1094.93 224.50 o 12 6 0 24.58 89.58 180.67 o 13 6 0 7.10 166.76 246.34 o 14 6 0 1093.29 1291.24 357.87 o 15 6 0 109.07 320.66 337.90 o 1 7 0 37651.13 38675.77 418.39 o 2 7 0 1159.33 1059.58 91.47 o 3 7 0 6703.27 6284.65 261.39 o 4 7 0 67368.57 67706.09 1588.86 o 5 7 0 14809.70 13142.56 396.79 o 6 7 0 30177.47 30735.25 808.79 o 7 7 0 617.27 697.90 161.64 o 8 7 0 2483.86 2420.82 230.19 o 9 7 0 3771.89 3863.15 284.69 o 10 7 0 334.65 486.80 204.80 o 11 7 0 1631.50 1772.75 253.71 o 12 7 0 147.76 250.18 194.60 o 13 7 0 415.34 764.84 265.90 o 14 7 0 1552.25 1740.19 376.22 o 15 7 0 172.60 357.70 338.64 o 0 8 0 10298.94 11155.25 435.33 o 1 8 0 74673.57 78442.67 726.18 o 2 8 0 21891.05 21073.81 317.97 o 3 8 0 15309.02 15539.87 413.59 o 4 8 0 4168.21 4763.42 258.06 o 5 8 0 1898.43 1765.72 193.96 o 6 8 0 10539.44 11044.84 404.16 o 7 8 0 3003.05 3084.61 249.91 o 8 8 0 7700.85 7529.07 368.64 o 9 8 0 6598.06 6800.96 371.18 o 10 8 0 122.65 244.83 198.41 o 11 8 0 2331.88 2968.58 301.80 o 12 8 0 62.71 -11.67 209.59 o 13 8 0 751.62 1199.32 299.10 o 14 8 0 36.18 185.62 320.85 o 15 8 0 86.50 267.11 360.07 o 1 9 0 21.72 1.23 83.15 o 2 9 0 20832.50 18943.37 363.77 o 3 9 0 14732.72 13252.22 404.80 o 4 9 0 5780.54 5498.84 287.49 o 5 9 0 24633.00 24594.47 627.15 o 6 9 0 5076.68 4555.10 294.26 o 7 9 0 2818.29 2579.78 249.87 o 8 9 0 7259.74 6860.32 369.57 o 9 9 0 173.81 202.17 190.57 o 10 9 0 21.35 77.07 196.40 o 11 9 0 538.31 591.91 227.88 o 12 9 0 1172.88 1297.40 273.73 o 13 9 0 1041.11 944.36 302.11 o 14 9 0 163.21 203.95 338.54 o 0 10 0 69155.16 69581.07 974.97 o 1 10 0 955.81 1160.01 126.58 o 2 10 0 1091.22 977.72 118.39 o 3 10 0 17797.72 17220.20 479.03 o 4 10 0 3263.09 3066.14 246.59 o 5 10 0 11.62 78.63 153.08 o 6 10 0 514.78 634.86 183.91 o 7 10 0 10726.56 10671.26 447.39 o 8 10 0 1455.79 1702.35 245.87 o 9 10 0 307.11 303.52 204.90 o 10 10 0 4277.86 4515.15 359.53 o 11 10 0 10.26 105.40 212.63 o 12 10 0 6.17 303.63 244.30 o 13 10 0 359.88 528.07 288.63 o 14 10 0 203.99 268.36 343.61 o 1 11 0 11585.53 11236.49 300.07 o 2 11 0 14710.20 14041.08 444.86 o 3 11 0 141.71 180.48 154.91 o 4 11 0 12135.49 11401.93 433.63 o 5 11 0 11216.46 10424.94 430.32 o 6 11 0 2809.62 2969.74 279.48 o 7 11 0 331.63 378.00 198.56 o 8 11 0 472.82 520.46 211.33 o 9 11 0 2314.90 2389.70 290.83 o 10 11 0 359.14 406.19 210.99 o 11 11 0 589.79 744.22 250.73 o 12 11 0 1301.87 1345.16 286.34 o 13 11 0 20.40 360.59 291.43 o 14 11 0 329.11 394.86 357.54 o 0 12 0 3193.22 3531.94 279.79 o 1 12 0 15631.51 15806.74 473.44 o 2 12 0 5340.70 5278.48 310.69 o 3 12 0 6.22 -102.76 152.89 o 4 12 0 4849.87 4932.03 352.26 o 5 12 0 693.19 619.98 197.68 o 6 12 0 6216.56 6361.42 381.35 o 7 12 0 1742.35 1858.18 269.18 o 8 12 0 2610.75 2566.04 307.82 o 9 12 0 3251.84 3678.69 319.84 o 10 12 0 278.48 387.31 229.31 o 11 12 0 318.33 294.87 237.74 o 12 12 0 95.08 309.11 272.97 o 13 12 0 53.19 288.23 309.84 o 1 13 0 7763.43 7264.85 352.90 o 2 13 0 2228.19 2246.46 236.76 o 3 13 0 7848.64 7391.47 377.49 o 4 13 0 3466.95 3491.05 268.25 o 5 13 0 26.49 20.25 180.81 o 6 13 0 2421.56 2496.56 255.41 o 7 13 0 1322.64 1160.51 224.62 o 8 13 0 1138.50 1021.03 247.90 o 9 13 0 1059.83 883.63 253.97 o 10 13 0 5.84 69.55 219.95 o 11 13 0 934.74 1257.18 296.23 o 12 13 0 118.57 250.15 288.75 o 0 14 0 7238.36 8220.20 792.13 o 1 14 0 192.25 250.02 271.11 o 2 14 0 2754.20 2942.47 272.32 o 3 14 0 6181.67 5794.49 361.43 o 4 14 0 514.68 505.79 197.47 o 5 14 0 189.95 241.42 179.24 o 6 14 0 538.23 641.42 221.38 o 7 14 0 4469.49 3916.41 349.97 o 8 14 0 2966.49 3268.03 345.05 o 9 14 0 158.38 213.60 232.17 o 10 14 0 659.84 648.95 260.62 o 11 14 0 86.16 25.33 248.16 o 1 15 0 72.70 -112.45 262.80 o 2 15 0 12326.25 11977.90 684.26 o 3 15 0 1146.91 914.79 228.50 o 4 15 0 639.32 626.99 221.53 o 5 15 0 1866.28 2047.86 275.58 o 6 15 0 4.98 -8.17 199.12 o 7 15 0 4.17 79.83 224.04 o 8 15 0 1918.20 1929.08 299.27 o 9 15 0 10.39 42.70 238.80 o 10 15 0 54.74 -24.91 244.40 o 11 15 0 6.07 32.09 265.90 o 0 16 0 3122.49 3293.12 655.35 o 1 16 0 2230.95 2122.00 401.64 o 2 16 0 738.96 666.88 330.06 o 3 16 0 3017.66 3562.53 458.61 o 4 16 0 1136.78 1224.69 255.63 o 5 16 0 149.25 262.99 221.74 o 6 16 0 1492.62 1566.94 284.85 o 7 16 0 3174.17 3398.49 362.87 o 8 16 0 149.90 296.06 253.26 o 9 16 0 278.84 364.38 264.25 o 10 16 0 218.95 580.95 288.62 o 1 17 0 4045.44 4571.91 530.47 o 2 17 0 568.34 893.09 381.06 o 3 17 0 2504.02 2544.57 432.47 o 4 17 0 819.93 729.57 346.66 o 5 17 0 102.15 53.12 240.10 o 6 17 0 180.44 298.79 252.01 o 7 17 0 619.16 701.75 279.73 o 8 17 0 35.44 31.78 259.86 o 0 18 0 90.74 -99.91 499.91 o 1 18 0 80.28 182.72 368.17 o 2 18 0 1868.25 1888.98 452.88 o 3 18 0 364.76 408.95 354.25 o 4 18 0 869.16 1172.58 381.73 o 5 18 0 0.41 -221.03 312.90 o 6 18 0 1391.37 1661.35 423.52 o 7 18 0 51.67 54.14 286.88 o 1 19 0 367.34 274.45 395.90 o 2 19 0 1831.57 2121.40 487.42 o 3 19 0 747.19 1097.89 405.10 o 4 19 0 77.02 -56.52 342.79 o 5 19 0 70.13 273.51 352.77 o 0 20 0 79.07 -480.62 480.62 o -15 0 1 473.61 143.87 330.64 o -13 0 1 279.10 450.27 230.52 o -11 0 1 2489.68 2617.20 285.21 o -9 0 1 38066.20 37740.57 1840.13 o -7 0 1 6957.18 9013.47 337.12 o -5 0 1 88346.23 96897.18 3415.42 o -3 0 1 682.09 558.15 84.27 o 3 0 1 35060.84 41153.63 2361.13 o 5 0 1 138703.30 148361.92 7504.76 o 7 0 1 47.64 21.71 118.43 o 9 0 1 563.03 369.93 181.07 o 11 0 1 2538.17 2222.45 274.20 o 13 0 1 2578.14 2652.09 385.54 o 15 0 1 1846.93 3937.83 903.80 o -16 1 1 217.30 441.55 291.01 o -15 1 1 770.32 1032.00 304.88 o -14 1 1 2852.13 2999.14 276.06 o -13 1 1 756.41 733.17 172.46 o -12 1 1 356.71 218.88 141.70 o -11 1 1 1935.16 1840.02 180.50 o -10 1 1 10351.94 9081.03 307.73 o -9 1 1 1124.58 1093.10 148.41 o -8 1 1 7244.46 6660.21 227.85 o -7 1 1 2131.76 2693.22 146.62 o -6 1 1 11031.35 11387.97 353.90 o -5 1 1 48168.75 49282.87 940.55 o -4 1 1 343830.16 388423.44 8174.21 o -3 1 1 1982.30 2004.11 82.92 o -2 1 1 23335.95 35652.60 639.05 o -1 1 1 71699.27 108.95 51.77 o 1 1 1 28770.61 37627.20 2334.92 o 2 1 1 1580.03 1844.97 109.63 o 3 1 1 13588.66 15267.95 476.45 o 4 1 1 324.51 304.36 72.46 o 5 1 1 14422.73 14420.63 384.61 o 6 1 1 36105.27 32437.49 703.43 o 7 1 1 206.64 332.47 94.39 o 8 1 1 10820.69 9749.35 275.74 o 9 1 1 9659.00 9416.80 326.36 o 10 1 1 15056.08 13962.39 737.46 o 11 1 1 1239.23 1444.07 177.48 o 12 1 1 3.49 76.45 168.48 o 13 1 1 32.35 211.94 196.55 o 14 1 1 4.69 44.06 279.19 o 15 1 1 28.76 8.87 283.31 o 16 1 1 59.80 275.77 405.27 o -16 2 1 203.61 181.70 295.14 o -15 2 1 81.70 172.32 275.16 o -14 2 1 180.05 200.90 224.40 o -13 2 1 134.65 58.68 148.73 o -12 2 1 86.79 -65.98 125.03 o -11 2 1 266.91 403.37 139.18 o -10 2 1 20075.85 18839.97 718.21 o -9 2 1 5071.37 5283.08 230.04 o -8 2 1 6631.92 6352.08 222.55 o -7 2 1 2713.78 2909.99 149.48 o -6 2 1 54441.03 62373.20 1444.40 o -5 2 1 8765.51 10178.46 237.93 o -4 2 1 70147.36 87014.38 1788.74 o -3 2 1 8174.81 9494.03 206.60 o -2 2 1 5326.02 6566.56 164.46 o -1 2 1 910.67 824.24 46.79 o 0 2 1 81965.30 117550.48 913.21 o 1 2 1 20100.28 25203.87 1033.81 o 2 2 1 2215.67 2959.11 91.11 o 3 2 1 1755.34 2112.43 91.58 o 4 2 1 76991.37 86106.60 2483.29 o 5 2 1 5732.57 6476.69 209.86 o 6 2 1 24095.44 23938.58 790.82 o 7 2 1 1930.54 2265.47 143.85 o 8 2 1 104.31 194.64 104.10 o 9 2 1 151.70 138.86 122.89 o 10 2 1 4414.14 3921.17 229.23 o 11 2 1 538.58 529.64 152.59 o 12 2 1 3.84 -130.39 141.35 o 13 2 1 157.76 304.08 232.32 o 14 2 1 3733.06 5050.11 434.15 o 15 2 1 144.98 416.12 298.22 o 16 2 1 287.20 365.04 313.36 o -16 3 1 74.44 455.94 297.69 o -15 3 1 1760.66 2136.67 349.24 o -14 3 1 331.21 578.56 221.90 o -13 3 1 2016.42 2206.70 243.09 o -12 3 1 27.32 74.95 156.45 o -11 3 1 5194.92 4618.32 235.61 o -10 3 1 1430.82 1371.81 159.88 o -9 3 1 1861.55 1916.75 154.96 o -8 3 1 1365.18 1185.30 122.35 o -7 3 1 30.45 23.48 79.15 o -6 3 1 6136.91 5643.55 173.78 o -5 3 1 63323.77 65930.78 1572.84 o -4 3 1 9540.13 9621.85 195.67 o -3 3 1 23629.60 24062.13 535.59 o -2 3 1 2542.42 4145.10 136.08 o -1 3 1 153170.14 169414.50 2683.46 o 0 3 1 2114.87 2600.66 84.55 o 1 3 1 16117.86 21042.87 282.98 o 2 3 1 772.88 867.04 71.89 o 3 3 1 73.84 218.82 64.66 o 4 3 1 5004.72 4905.50 154.14 o 5 3 1 35477.50 37390.16 815.29 o 6 3 1 2837.62 2880.92 142.66 o 7 3 1 1861.44 1678.63 126.57 o 8 3 1 895.77 868.71 119.09 o 9 3 1 26303.78 24684.55 809.40 o 10 3 1 2216.25 2438.28 186.34 o 11 3 1 3709.26 3577.33 222.24 o 12 3 1 535.77 494.35 196.89 o 13 3 1 86.48 158.32 227.98 o 14 3 1 59.61 -8.74 278.31 o 15 3 1 134.00 88.67 293.31 o 16 3 1 12.01 84.78 300.64 o -16 4 1 206.04 419.60 323.20 o -15 4 1 262.00 219.82 279.27 o -14 4 1 1.03 -34.34 228.65 o -13 4 1 135.77 86.24 187.16 o -12 4 1 500.94 359.56 170.19 o -11 4 1 2845.83 2967.47 242.46 o -10 4 1 6537.18 6236.23 252.53 o -9 4 1 17812.68 17758.83 552.23 o -8 4 1 2236.28 2756.98 156.47 o -7 4 1 623.54 739.92 106.09 o -6 4 1 17189.22 20146.99 454.24 o -5 4 1 37528.68 39676.13 1139.91 o -4 4 1 226.37 288.78 79.78 o -3 4 1 9954.32 10497.10 339.26 o -2 4 1 20509.29 26681.70 487.99 o -1 4 1 61833.00 61688.77 566.81 o 0 4 1 83010.26 75942.48 491.08 o 1 4 1 33821.17 38977.96 506.66 o 2 4 1 6171.26 5108.75 126.51 o 3 4 1 26006.74 27493.39 676.70 o 4 4 1 39303.10 47663.63 1518.77 o 5 4 1 56090.20 55440.31 1202.50 o 6 4 1 2432.24 2364.51 132.79 o 7 4 1 2452.36 1990.36 136.81 o 8 4 1 2859.94 3231.22 178.16 o 9 4 1 1164.96 1047.10 137.71 o 10 4 1 1582.78 1461.92 170.11 o 11 4 1 230.60 211.56 162.47 o 12 4 1 199.68 188.97 192.34 o 13 4 1 1871.46 2171.10 319.60 o 14 4 1 1058.18 1114.05 320.41 o 15 4 1 1072.81 1568.66 348.56 o 16 4 1 35.71 317.06 305.91 o -16 5 1 238.89 240.15 335.12 o -15 5 1 0.03 155.59 323.27 o -14 5 1 2783.86 3266.57 372.38 o -13 5 1 20.01 222.66 211.81 o -12 5 1 5.21 108.12 184.57 o -11 5 1 757.13 844.51 205.81 o -10 5 1 8624.28 7574.61 361.12 o -9 5 1 642.17 682.76 140.17 o -8 5 1 699.86 779.40 120.22 o -7 5 1 9602.42 8692.26 291.01 o -6 5 1 14089.43 12419.92 377.15 o -5 5 1 1048.99 1811.82 124.32 o -4 5 1 60665.85 56959.07 1840.70 o -3 5 1 8.57 84.97 92.70 o -2 5 1 22062.65 24422.52 596.84 o -1 5 1 4477.51 3824.03 148.46 o 0 5 1 64516.82 64300.69 779.77 o 1 5 1 13251.83 15732.68 219.39 o 2 5 1 1360.87 1943.90 121.30 o 3 5 1 23706.83 20872.83 523.66 o 4 5 1 8074.94 7487.24 179.42 o 5 5 1 1688.64 1550.27 118.34 o 6 5 1 18446.38 19208.31 519.39 o 7 5 1 2612.53 2537.96 156.99 o 8 5 1 13069.15 12723.08 571.14 o 9 5 1 49.54 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