#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219959.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_2219959_Fobs loop_ _publ_author_name 'Derry, Paul J.' 'Wang, Xiaoping' 'Smucker, Bradley W.' _publ_section_title ; Tetrapyrazineplatinum(II) bis(tetrafluoroborate) acetonitrile hemisolvate ; _journal_coeditor_code PK2119 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1449 _journal_volume 64 _journal_year 2008 _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 91.607 _cell_angle_gamma 90.000 _cell_length_a 13.8620 _cell_length_b 10.8190 _cell_length_c 17.2620 _exptl_crystal_F_000 1356.00 _reflns_d_resolution_high 0.7912 _[local]_cod_data_source_file pk2119Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ptpyz4(BF4)2 0.5MeCN in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 505.29 _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 2 0 0 54670.38 87336.42 4539.96 o 4 0 0 7736.23 8486.63 389.80 o 6 0 0 66290.63 58389.16 1543.48 o 8 0 0 48036.37 42141.97 1123.62 o 10 0 0 31566.15 30937.17 920.86 o 12 0 0 9724.60 9880.48 301.20 o 14 0 0 7336.44 6887.10 238.84 o 16 0 0 4139.20 4442.04 246.22 o 1 1 0 147517.06 110188.60 2511.56 o 3 1 0 26346.84 22862.33 606.49 o 5 1 0 24085.56 24879.82 514.67 o 7 1 0 25295.99 25934.77 492.77 o 9 1 0 17465.66 18116.72 406.15 o 11 1 0 18055.39 19032.94 375.40 o 13 1 0 5904.78 6177.95 152.83 o 15 1 0 6181.94 6186.81 181.26 o 17 1 0 2461.57 2530.05 142.10 o 0 2 0 100257.13 116294.33 5807.73 o 2 2 0 72398.69 81867.90 1690.07 o 4 2 0 48151.98 48762.07 910.31 o 6 2 0 43282.32 42886.35 881.74 o 8 2 0 16918.76 16470.10 321.55 o 10 2 0 16513.79 16738.30 331.02 o 12 2 0 11961.48 12228.68 282.39 o 14 2 0 7247.90 6836.62 186.93 o 16 2 0 3451.88 3567.96 137.25 o 1 3 0 121431.77 123359.91 3062.11 o 3 3 0 58231.71 56058.40 1143.57 o 5 3 0 72527.84 68187.66 1464.41 o 7 3 0 20487.02 18622.12 379.60 o 9 3 0 22528.04 22338.44 515.74 o 11 3 0 15573.08 15153.64 337.18 o 13 3 0 8786.16 9024.82 225.82 o 15 3 0 4558.67 4668.37 155.94 o 17 3 0 1824.71 1710.33 114.02 o 0 4 0 77630.09 68708.77 1808.62 o 2 4 0 26352.11 24854.71 513.77 o 4 4 0 37194.32 38511.09 792.13 o 6 4 0 35692.31 38575.55 839.42 o 8 4 0 11588.06 9991.10 345.92 o 10 4 0 12387.29 11801.77 419.31 o 12 4 0 8218.95 8345.49 264.96 o 14 4 0 5089.65 4962.40 159.58 o 16 4 0 2636.55 2590.49 139.19 o 1 5 0 27280.84 27445.45 637.91 o 3 5 0 51273.34 50784.63 1234.96 o 5 5 0 42071.56 39309.29 813.01 o 7 5 0 14380.34 14083.89 461.13 o 9 5 0 10855.50 11250.63 259.15 o 11 5 0 11056.96 10871.13 257.06 o 13 5 0 5872.65 5563.36 166.47 o 15 5 0 3124.44 2730.82 146.46 o 0 6 0 22131.95 21196.51 572.71 o 2 6 0 40631.80 41226.12 773.54 o 4 6 0 34378.19 34460.59 913.83 o 6 6 0 18384.76 18671.46 439.69 o 8 6 0 10945.20 10122.71 236.13 o 10 6 0 9558.22 9647.76 267.01 o 12 6 0 6638.98 6508.65 284.79 o 14 6 0 3395.26 3356.50 229.75 o 1 7 0 19529.04 18664.89 361.49 o 3 7 0 14949.55 15578.01 305.30 o 5 7 0 27315.42 28351.36 836.63 o 7 7 0 7863.67 8212.62 200.80 o 9 7 0 5666.01 5272.70 184.36 o 11 7 0 4864.58 4593.63 168.73 o 13 7 0 4551.00 4662.32 211.80 o 15 7 0 1699.01 1546.61 132.69 o 0 8 0 17174.75 17181.24 477.18 o 2 8 0 18449.93 17938.58 351.26 o 4 8 0 14206.75 13275.25 297.01 o 6 8 0 11220.59 10217.84 470.60 o 8 8 0 4741.02 5078.91 174.78 o 10 8 0 5505.72 5214.88 185.95 o 12 8 0 3797.14 3854.45 208.22 o 14 8 0 1884.64 1667.76 132.15 o 1 9 0 16258.72 16195.32 322.57 o 3 9 0 7051.39 7647.32 213.77 o 5 9 0 6532.48 6102.53 188.02 o 7 9 0 5902.83 6075.93 193.63 o 9 9 0 4187.49 4598.95 177.33 o 11 9 0 2917.90 3164.95 151.84 o 13 9 0 1701.87 1675.97 137.10 o 0 10 0 9419.80 9067.37 508.97 o 2 10 0 7781.36 7333.38 212.77 o 4 10 0 5784.58 5615.80 196.06 o 6 10 0 3017.68 3107.05 135.03 o 8 10 0 3712.50 3638.10 152.54 o 10 10 0 2518.69 2589.95 187.91 o 1 11 0 7646.46 7478.51 326.65 o 3 11 0 3233.46 3381.69 140.75 o 5 11 0 2469.62 2603.65 128.37 o 7 11 0 2780.45 2739.12 136.81 o 9 11 0 1778.80 1780.81 125.73 o 0 12 0 4115.47 3796.17 320.94 o 2 12 0 2943.10 3206.57 380.91 o 4 12 0 2352.67 2104.12 142.62 o 6 12 0 1639.48 1564.23 141.49 o 8 12 0 1168.96 1152.48 150.67 o 1 13 0 1945.84 1513.54 296.63 o 3 13 0 1808.50 1282.08 173.49 o 5 13 0 1184.37 1137.77 135.93 o -17 1 1 12.29 -13.38 108.58 o -15 1 1 5.89 116.22 71.68 o -13 1 1 312.57 311.49 67.43 o -11 1 1 362.08 478.92 49.08 o -9 1 1 1381.61 1406.96 54.54 o -7 1 1 80.51 78.49 32.05 o -5 1 1 6115.37 4627.60 97.45 o -3 1 1 9736.15 9554.07 200.64 o -1 1 1 395.20 176.65 11.50 o 1 1 1 1516.27 135.18 43.02 o 3 1 1 5419.73 9234.87 177.10 o 5 1 1 2430.29 1911.39 49.55 o 7 1 1 309.41 417.66 38.66 o 9 1 1 81.46 43.95 36.69 o 11 1 1 44.92 92.70 43.81 o 13 1 1 15.63 59.72 54.98 o 15 1 1 25.06 112.88 80.12 o 17 1 1 9.82 36.02 106.38 o -16 2 1 16.78 44.64 85.68 o -14 2 1 85.35 130.41 74.56 o -12 2 1 248.31 397.46 63.60 o -10 2 1 42.70 -1.45 37.98 o -8 2 1 470.88 474.74 40.17 o -6 2 1 766.32 565.51 42.26 o -4 2 1 3126.63 3657.00 79.13 o -2 2 1 2521.01 1491.15 35.63 o 0 2 1 12518.03 5099.53 98.80 o 2 2 1 27883.38 44072.71 897.69 o 4 2 1 4917.23 5514.82 123.05 o 6 2 1 5570.59 6257.25 129.93 o 8 2 1 83.65 123.50 51.03 o 10 2 1 27.79 -4.04 42.65 o 12 2 1 372.16 365.57 61.69 o 14 2 1 10.80 130.95 72.25 o 16 2 1 8.11 141.52 84.76 o -17 3 1 5.93 -40.07 92.90 o -15 3 1 20.29 259.50 85.12 o -13 3 1 70.27 172.63 67.96 o -11 3 1 5.82 -10.32 55.39 o -9 3 1 9.08 -38.05 38.05 o -7 3 1 52.87 183.14 26.36 o -5 3 1 1.24 94.97 38.16 o -3 3 1 76.82 104.75 22.32 o -1 3 1 318.22 56.75 14.62 o 1 3 1 533.89 57.71 17.40 o 3 3 1 2886.05 2053.68 65.65 o 5 3 1 52.23 130.23 29.58 o 7 3 1 1585.04 1693.33 74.74 o 9 3 1 13.22 22.00 35.14 o 11 3 1 11.08 55.11 55.07 o 13 3 1 14.10 164.05 67.84 o 15 3 1 8.55 176.89 100.68 o 17 3 1 11.01 12.74 103.90 o -16 4 1 3.00 84.71 91.38 o -14 4 1 63.04 70.05 77.91 o -12 4 1 5.43 68.72 63.08 o -10 4 1 143.45 177.70 62.79 o -8 4 1 196.22 224.91 51.99 o -6 4 1 1287.76 1422.02 75.97 o -4 4 1 1093.02 805.67 67.26 o -2 4 1 584.52 566.59 27.89 o 0 4 1 19.30 17.42 18.19 o 2 4 1 492.26 432.17 27.78 o 4 4 1 603.12 710.86 57.47 o 6 4 1 665.24 780.47 46.96 o 8 4 1 113.45 65.42 42.61 o 10 4 1 23.65 112.41 54.58 o 12 4 1 47.30 45.27 67.30 o 14 4 1 11.62 -68.36 76.36 o 16 4 1 0.51 -50.85 97.04 o -15 5 1 18.81 0.17 91.89 o -13 5 1 35.17 56.82 72.47 o -11 5 1 551.98 596.74 83.37 o -9 5 1 183.81 194.77 57.21 o -7 5 1 638.17 804.65 55.18 o -5 5 1 1523.66 1460.62 59.64 o -3 5 1 541.11 462.10 36.69 o -1 5 1 64.39 30.07 23.68 o 1 5 1 1031.10 1749.45 52.11 o 3 5 1 622.20 522.06 35.35 o 5 5 1 8.62 14.47 34.13 o 7 5 1 15.72 63.12 45.33 o 9 5 1 167.49 328.04 55.12 o 11 5 1 32.21 143.63 62.14 o 13 5 1 21.56 -12.92 94.05 o 15 5 1 38.04 195.57 99.14 o -14 6 1 64.98 6.08 91.45 o -12 6 1 4.44 89.25 85.05 o -10 6 1 8.34 150.90 62.84 o -8 6 1 46.79 58.94 52.71 o -6 6 1 1465.76 1447.35 67.56 o -4 6 1 469.38 827.83 88.44 o -2 6 1 786.53 972.70 54.37 o 0 6 1 1198.13 1637.45 54.49 o 2 6 1 2890.84 2365.71 66.47 o 4 6 1 133.53 202.57 41.71 o 6 6 1 515.47 359.38 47.43 o 8 6 1 54.68 235.46 53.91 o 10 6 1 12.39 118.30 75.77 o 12 6 1 28.05 70.73 89.66 o 14 6 1 143.53 218.93 96.61 o -15 7 1 2.77 38.67 103.28 o -13 7 1 4.64 106.42 98.74 o -11 7 1 6.74 2.80 89.41 o -9 7 1 50.48 69.33 62.54 o -7 7 1 68.73 154.18 53.05 o -5 7 1 169.57 273.91 56.54 o -3 7 1 219.02 269.48 32.70 o -1 7 1 134.56 273.50 35.60 o 1 7 1 52.90 31.96 31.08 o 3 7 1 681.31 567.69 38.29 o 5 7 1 79.43 62.68 47.04 o 7 7 1 83.47 105.43 70.25 o 9 7 1 1.74 26.70 71.65 o 11 7 1 0.55 -27.66 86.35 o 13 7 1 45.04 330.00 101.78 o 15 7 1 9.13 88.91 111.67 o -14 8 1 0.37 -10.98 106.87 o -12 8 1 1.15 -105.50 123.06 o -10 8 1 4.86 -2.74 85.90 o -8 8 1 88.20 23.19 78.37 o -6 8 1 105.45 136.32 60.45 o -4 8 1 834.28 706.76 57.93 o -2 8 1 118.19 168.02 41.16 o 0 8 1 78.97 68.79 43.98 o 2 8 1 23.01 -8.40 37.65 o 4 8 1 329.08 211.26 64.22 o 6 8 1 71.70 36.34 77.71 o 8 8 1 73.92 15.88 82.30 o 10 8 1 1.26 -47.70 101.07 o 12 8 1 48.22 34.03 102.86 o 14 8 1 11.26 -72.84 106.74 o -13 9 1 0.31 -14.80 108.61 o -11 9 1 15.89 -84.09 101.83 o -9 9 1 114.99 219.17 95.73 o -7 9 1 60.30 113.66 81.62 o -5 9 1 39.54 54.50 70.69 o -3 9 1 895.82 1044.26 91.46 o -1 9 1 183.66 367.22 70.31 o 1 9 1 282.48 288.14 52.91 o 3 9 1 528.07 511.90 126.43 o 5 9 1 178.26 77.09 70.44 o 7 9 1 1340.46 1569.51 135.70 o 9 9 1 38.78 183.89 90.08 o 11 9 1 15.68 126.46 96.53 o 13 9 1 46.01 192.73 115.09 o -10 10 1 1.02 72.33 113.42 o -8 10 1 23.15 -26.60 90.79 o -6 10 1 10.65 -5.92 82.07 o -4 10 1 327.44 219.15 76.28 o -2 10 1 33.59 96.58 69.11 o 0 10 1 64.04 -6.33 72.93 o 2 10 1 90.05 106.26 105.28 o 4 10 1 2.87 98.20 91.71 o 6 10 1 99.27 197.57 82.90 o 8 10 1 6.28 35.18 93.39 o 10 10 1 2.04 53.49 139.45 o -9 11 1 8.67 -3.27 103.58 o -7 11 1 0.28 19.14 118.38 o -5 11 1 45.32 -45.35 104.81 o -3 11 1 84.76 69.70 95.94 o -1 11 1 86.15 218.67 204.23 o 1 11 1 11.46 92.94 131.79 o 3 11 1 6.83 -25.20 112.30 o 5 11 1 2.38 -15.06 86.10 o 7 11 1 8.67 77.70 91.24 o 9 11 1 4.95 -54.55 103.69 o -8 12 1 13.49 -25.27 105.02 o -6 12 1 10.99 54.05 116.88 o -4 12 1 51.93 -2.96 102.97 o -2 12 1 20.64 195.99 147.84 o 0 12 1 19.71 269.07 144.42 o 2 12 1 5.79 191.94 144.36 o 4 12 1 12.74 94.63 101.68 o 6 12 1 2.14 -78.58 96.03 o 8 12 1 1.24 7.98 107.42 o -5 13 1 3.29 -14.78 119.18 o -3 13 1 71.74 28.06 157.01 o -1 13 1 13.72 157.38 157.01 o 1 13 1 12.43 -150.74 150.74 o 3 13 1 0.02 -1.17 158.12 o 5 13 1 15.07 -70.53 158.75 o -16 0 2 3310.97 3369.53 301.49 o -14 0 2 8152.15 8201.19 269.24 o -12 0 2 2739.63 3120.57 186.90 o -10 0 2 23470.42 22284.37 612.66 o -8 0 2 25978.96 23740.07 685.35 o -6 0 2 58249.63 55076.37 1785.69 o -4 0 2 80482.51 77306.04 2034.48 o -2 0 2 45416.75 34491.32 908.37 o 0 0 2 208111.41 141848.19 4590.29 o 2 0 2 109272.98 79681.90 2098.05 o 4 0 2 28663.88 22930.60 610.79 o 6 0 2 14944.80 15745.20 572.24 o 8 0 2 57831.12 58600.45 1553.47 o 10 0 2 32282.73 34047.00 917.74 o 12 0 2 17566.68 17087.52 485.93 o 14 0 2 4400.16 4609.75 271.99 o 16 0 2 3276.88 3776.79 228.92 o -17 1 2 2811.65 2849.42 146.62 o -15 1 2 5293.22 5472.15 166.74 o -13 1 2 6553.56 7031.26 187.21 o -11 1 2 9796.73 9118.59 195.99 o -9 1 2 27951.77 27412.63 525.19 o -7 1 2 29736.63 28502.27 790.35 o -5 1 2 37796.31 39092.13 732.09 o -3 1 2 245085.16 248967.11 8483.33 o -1 1 2 73918.63 103154.41 2104.76 o 1 1 2 32443.72 54502.52 1014.19 o 3 1 2 41518.56 54360.89 1485.37 o 5 1 2 54713.03 53523.18 998.54 o 7 1 2 23173.34 22866.36 483.77 o 9 1 2 29470.57 28181.82 620.41 o 11 1 2 21427.48 21213.63 415.09 o 13 1 2 6063.21 5910.43 164.18 o 15 1 2 4854.49 4985.76 158.67 o 17 1 2 1499.92 1542.58 182.02 o -16 2 2 3274.07 3540.49 154.13 o -14 2 2 6053.25 6386.89 180.70 o -12 2 2 9071.37 9183.91 223.20 o -10 2 2 14503.78 13753.77 277.85 o -8 2 2 23792.04 23487.88 482.67 o -6 2 2 29899.37 31677.20 598.41 o -4 2 2 100910.63 103379.53 2106.20 o -2 2 2 130423.28 124347.02 2309.16 o 0 2 2 40749.10 36182.07 674.08 o 2 2 2 27872.93 27125.50 507.76 o 4 2 2 50229.79 52516.30 1170.52 o 6 2 2 35129.27 37775.09 710.02 o 8 2 2 27860.88 29250.71 557.15 o 10 2 2 23461.24 22647.97 439.99 o 12 2 2 9276.58 9622.15 247.31 o 14 2 2 6700.51 7200.42 202.32 o 16 2 2 2679.21 2812.37 124.31 o -17 3 2 1625.66 1617.99 112.05 o -15 3 2 4677.78 4769.47 159.22 o -13 3 2 5911.23 5679.74 164.01 o -11 3 2 9467.62 9474.59 226.13 o -9 3 2 22167.14 22291.81 432.04 o -7 3 2 19015.83 17971.85 347.78 o -5 3 2 55823.39 56424.40 1054.79 o -3 3 2 65495.01 65342.39 1217.57 o -1 3 2 99093.25 98515.86 1828.13 o 1 3 2 85899.34 81313.80 1755.21 o 3 3 2 58049.15 51468.53 1049.90 o 5 3 2 40743.54 38380.37 1272.43 o 7 3 2 33732.34 31977.77 604.78 o 9 3 2 24805.84 23826.28 458.92 o 11 3 2 17213.25 16855.65 371.98 o 13 3 2 8247.19 8427.35 213.84 o 15 3 2 3864.99 4048.12 147.26 o -16 4 2 2485.91 2354.34 154.39 o -14 4 2 5967.64 5915.80 195.58 o -12 4 2 6400.57 6226.79 170.96 o -10 4 2 10806.63 10059.19 237.75 o -8 4 2 15363.46 14851.98 325.90 o -6 4 2 35076.13 31929.93 664.27 o -4 4 2 57572.86 57031.21 1167.06 o -2 4 2 12685.47 15467.95 323.85 o 0 4 2 61789.61 72275.70 1344.63 o 2 4 2 76062.55 87057.00 1973.83 o 4 4 2 17721.47 20144.63 435.70 o 6 4 2 24131.28 22763.36 537.71 o 8 4 2 18594.94 18166.40 391.66 o 10 4 2 15138.11 15113.86 336.26 o 12 4 2 8109.12 8052.20 204.90 o 14 4 2 3865.64 4078.14 178.30 o 16 4 2 2678.66 2560.07 138.99 o -15 5 2 3175.34 3093.85 130.69 o -13 5 2 5215.48 4924.79 177.28 o -11 5 2 7704.72 7653.32 196.28 o -9 5 2 13264.33 12808.37 289.94 o -7 5 2 16412.51 17410.95 376.05 o -5 5 2 32361.10 34150.70 1080.26 o -3 5 2 46141.11 46563.76 872.81 o -1 5 2 32174.96 31718.76 597.97 o 1 5 2 53354.97 49371.16 922.88 o 3 5 2 33591.98 32144.11 666.70 o 5 5 2 26786.36 25370.80 807.24 o 7 5 2 17096.04 16072.83 393.45 o 9 5 2 14312.89 14624.13 326.04 o 11 5 2 9953.50 10187.27 278.78 o 13 5 2 5145.79 5434.84 218.17 o 15 5 2 3035.51 2753.05 141.07 o -14 6 2 3040.86 3076.87 143.02 o -12 6 2 5342.31 4963.12 174.37 o -10 6 2 7384.88 8064.87 336.75 o -8 6 2 13743.12 14242.37 319.45 o -6 6 2 16926.43 16391.35 393.49 o -4 6 2 21480.02 20636.13 430.30 o -2 6 2 43316.41 44234.44 831.56 o 0 6 2 34976.26 34536.67 650.90 o 2 6 2 29027.56 30566.63 578.74 o 4 6 2 25077.30 24174.17 567.15 o 6 6 2 17878.68 16979.11 367.47 o 8 6 2 12426.17 12532.63 322.94 o 10 6 2 11174.30 11414.35 322.83 o 12 6 2 5496.82 5806.75 195.41 o 14 6 2 3650.91 3588.48 158.67 o -15 7 2 2013.17 2018.81 183.42 o -13 7 2 3573.20 3288.64 148.97 o -11 7 2 5258.34 5012.14 180.62 o -9 7 2 7020.55 6129.34 172.51 o -7 7 2 5800.56 5303.52 147.38 o -5 7 2 27435.87 25912.76 612.64 o -3 7 2 21401.01 20943.65 404.23 o -1 7 2 22925.16 21765.92 418.83 o 1 7 2 15484.12 14803.12 291.28 o 3 7 2 16913.96 15714.48 318.99 o 5 7 2 15952.00 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