#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018223.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_2018223_Fobs loop_ _publ_author_name 'Akerman, Matthew' 'Akerman, Kate' 'Jaganyi, Deogratius' 'Reddy, Desigan' _publ_section_title ; (1H-Pyrazole-\kN^2^)(2,2':6',2''-terpyridine-\k^3^N,N',N'')platinum(II) bis(perchlorate) nitromethane monosolvate ; _journal_coeditor_code OV3005 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m290 _journal_page_last m292 _journal_volume 67 _journal_year 2011 _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 111.311 _cell_angle_gamma 90.000 _cell_length_a 16.3510 _cell_length_b 11.5340 _cell_length_c 14.0750 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.8094 _[local]_cod_data_source_file ov3005Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PTTERPY_T52 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 706.62 _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 3 0 0 17352.03 16189.56 259.33 o 4 0 0 12417.84 12995.61 115.42 o 5 0 0 12820.90 12672.91 756.76 o 6 0 0 41175.38 40882.55 1130.85 o 7 0 0 12375.57 10160.10 897.85 o 8 0 0 2037.59 2845.35 265.85 o 9 0 0 27756.33 31432.71 2820.97 o 10 0 0 3090.62 3288.63 331.18 o 11 0 0 15222.87 18960.04 1859.65 o 12 0 0 64.34 120.97 79.30 o 13 0 0 14844.56 17690.48 2088.42 o 14 0 0 1214.10 1705.51 200.36 o 15 0 0 8726.98 10209.95 5897.27 o 16 0 0 472.85 489.84 183.10 o 17 0 0 2593.23 3858.48 246.36 o 18 0 0 3256.64 4775.16 555.99 o 2 1 0 1062.94 1376.48 64.84 o 3 1 0 71781.58 67806.45 180.70 o 4 1 0 69618.73 64470.45 3464.24 o 5 1 0 30885.28 30555.75 993.13 o 6 1 0 10390.83 12339.42 140.67 o 7 1 0 10599.42 14871.44 177.46 o 8 1 0 31241.16 38003.93 1062.69 o 9 1 0 3847.30 3724.35 138.19 o 10 1 0 28766.61 30913.18 1313.56 o 11 1 0 453.85 386.32 82.16 o 12 1 0 6419.91 7146.23 567.92 o 13 1 0 623.54 686.40 76.68 o 14 1 0 14113.11 15661.88 1579.91 o 15 1 0 1303.32 1439.40 175.10 o 16 1 0 3297.94 4404.74 283.77 o 17 1 0 2253.24 3160.58 166.55 o 18 1 0 1471.77 2180.47 204.05 o 0 2 0 101101.54 86595.84 140.18 o 1 2 0 128.00 188.64 12.00 o 2 2 0 2824.64 2783.53 39.31 o 3 2 0 6737.61 7169.12 105.65 o 4 2 0 36553.34 35529.36 181.47 o 5 2 0 15849.97 17719.29 108.27 o 6 2 0 24656.10 23097.40 168.48 o 7 2 0 15652.52 14207.31 168.01 o 8 2 0 1316.79 1686.73 59.83 o 9 2 0 24444.92 26195.28 1594.25 o 10 2 0 3575.39 3522.95 250.34 o 11 2 0 15903.51 17590.84 1520.39 o 12 2 0 1110.52 1280.83 77.09 o 13 2 0 10184.72 11732.75 1127.73 o 14 2 0 2671.27 3647.73 200.05 o 15 2 0 4396.66 5802.56 175.91 o 16 2 0 577.24 762.98 148.73 o 17 2 0 1964.46 2531.83 200.23 o 18 2 0 2446.45 3278.87 174.17 o 1 3 0 10962.88 11098.15 253.76 o 2 3 0 191.15 167.28 18.39 o 3 3 0 35187.58 36652.38 139.22 o 4 3 0 27592.46 28173.44 465.48 o 5 3 0 19346.75 20854.37 154.44 o 6 3 0 4846.46 5477.42 76.11 o 7 3 0 4214.27 5032.41 68.20 o 8 3 0 10372.81 10861.90 92.35 o 9 3 0 5602.34 5494.72 134.69 o 10 3 0 24175.53 24286.88 1277.79 o 11 3 0 237.38 378.71 52.43 o 12 3 0 6305.70 8467.24 200.43 o 13 3 0 423.52 570.41 99.47 o 14 3 0 4527.38 6739.69 201.36 o 15 3 0 1189.87 1691.32 111.32 o 16 3 0 1227.12 1704.55 121.90 o 17 3 0 947.01 1263.35 124.68 o 18 3 0 710.53 928.67 127.85 o 0 4 0 26585.86 25854.90 493.45 o 1 4 0 5487.90 5267.02 52.14 o 2 4 0 13633.63 13460.54 100.87 o 3 4 0 2593.23 2876.43 40.42 o 4 4 0 7164.19 7524.30 76.36 o 5 4 0 2080.72 2218.84 46.42 o 6 4 0 8609.76 7700.84 106.99 o 7 4 0 7747.38 7303.15 142.28 o 8 4 0 1340.52 1794.38 56.46 o 9 4 0 6553.94 7324.96 213.44 o 10 4 0 1094.59 1268.68 63.65 o 11 4 0 6298.16 7038.87 529.28 o 12 4 0 127.01 137.35 65.56 o 13 4 0 3535.62 4679.99 153.54 o 14 4 0 220.00 228.31 76.23 o 15 4 0 1105.84 1349.07 164.81 o 16 4 0 292.51 384.96 87.92 o 17 4 0 897.26 1227.88 123.85 o 18 4 0 661.56 828.47 121.45 o 1 5 0 1432.99 1354.06 45.42 o 2 5 0 886.95 1133.18 26.52 o 3 5 0 7509.19 7627.87 82.66 o 4 5 0 5906.88 6736.93 86.18 o 5 5 0 2978.39 3541.24 57.80 o 6 5 0 4316.77 5002.69 117.66 o 7 5 0 883.83 957.89 48.00 o 8 5 0 3055.28 3667.89 81.87 o 9 5 0 306.35 271.02 42.57 o 10 5 0 2597.83 2181.05 71.32 o 11 5 0 5.72 -7.52 48.63 o 12 5 0 1019.47 1105.07 78.17 o 13 5 0 21.65 10.75 71.41 o 14 5 0 590.61 667.57 81.69 o 15 5 0 219.08 246.12 83.15 o 16 5 0 426.37 439.49 92.18 o 17 5 0 144.66 192.70 88.23 o 0 6 0 181.36 152.82 18.81 o 1 6 0 903.08 827.45 28.63 o 2 6 0 562.26 490.71 23.96 o 3 6 0 3106.28 3127.18 75.11 o 4 6 0 133.00 178.66 29.81 o 5 6 0 168.44 217.02 35.74 o 6 6 0 183.08 288.00 40.16 o 7 6 0 833.32 788.45 49.54 o 8 6 0 99.11 147.06 47.40 o 9 6 0 118.17 156.78 46.00 o 10 6 0 32.84 34.76 48.44 o 11 6 0 116.98 169.70 53.69 o 12 6 0 111.38 110.69 55.95 o 13 6 0 167.94 250.67 75.00 o 14 6 0 16.94 18.31 76.42 o 15 6 0 34.82 -6.64 105.61 o 16 6 0 0.39 -52.97 109.16 o 17 6 0 59.78 11.78 103.41 o 1 7 0 2450.54 2367.14 45.65 o 2 7 0 29.00 21.26 23.16 o 3 7 0 445.47 484.58 32.32 o 4 7 0 1244.86 1213.20 48.31 o 5 7 0 1196.63 1079.35 45.65 o 6 7 0 393.64 491.74 45.18 o 7 7 0 33.59 -12.23 45.09 o 8 7 0 949.38 885.28 58.50 o 9 7 0 122.66 129.22 56.33 o 10 7 0 1862.50 1982.18 84.53 o 11 7 0 6.83 14.29 54.34 o 12 7 0 116.08 107.73 64.49 o 13 7 0 326.90 277.72 93.01 o 14 7 0 187.95 176.93 94.92 o 15 7 0 13.39 -89.87 104.85 o 16 7 0 35.55 -43.03 106.14 o 0 8 0 7701.04 6543.85 425.65 o 1 8 0 116.22 93.77 19.55 o 2 8 0 3630.31 3370.31 54.92 o 3 8 0 1147.75 983.64 45.69 o 4 8 0 4129.09 4126.26 218.04 o 5 8 0 2317.75 2427.30 80.52 o 6 8 0 989.08 1120.07 53.64 o 7 8 0 1163.63 1279.49 59.62 o 8 8 0 16.37 7.83 53.07 o 9 8 0 3211.68 3284.06 115.93 o 10 8 0 999.74 957.12 71.04 o 11 8 0 2274.54 2358.90 104.72 o 12 8 0 312.19 238.70 67.61 o 13 8 0 995.56 969.94 98.46 o 14 8 0 617.31 559.66 102.33 o 15 8 0 307.30 318.55 105.27 o 1 9 0 9804.05 8956.02 656.11 o 2 9 0 36.09 38.05 31.41 o 3 9 0 4090.52 3555.40 75.97 o 4 9 0 6392.24 6451.28 481.37 o 5 9 0 2071.98 2332.74 204.31 o 6 9 0 1265.28 1245.31 59.61 o 7 9 0 1162.36 1258.89 62.65 o 8 9 0 2476.93 2445.73 76.64 o 9 9 0 336.22 304.48 63.85 o 10 9 0 3238.57 3437.59 102.81 o 11 9 0 14.12 41.84 68.19 o 12 9 0 1471.23 1268.59 81.57 o 13 9 0 496.62 426.48 97.57 o 14 9 0 1885.79 1683.93 115.75 o 0 10 0 12180.75 14749.50 784.80 o 1 10 0 805.69 727.70 93.04 o 2 10 0 2698.44 2368.03 234.34 o 3 10 0 2021.89 2169.73 132.58 o 4 10 0 4149.27 3675.48 470.65 o 5 10 0 3297.80 3034.13 370.64 o 6 10 0 3625.54 4345.79 142.19 o 7 10 0 3414.86 3642.56 195.76 o 8 10 0 261.07 230.72 57.08 o 9 10 0 3538.68 3803.95 148.56 o 10 10 0 181.83 168.47 65.84 o 11 10 0 2490.33 2505.01 143.61 o 12 10 0 115.25 144.61 87.02 o 13 10 0 2096.79 2337.60 192.39 o 1 11 0 6666.56 7201.07 190.56 o 2 11 0 175.89 247.04 68.39 o 3 11 0 5030.19 6017.15 178.13 o 4 11 0 2787.97 3564.27 139.34 o 5 11 0 3208.21 3924.39 150.46 o 6 11 0 1562.89 1734.41 127.70 o 7 11 0 1990.08 2260.11 175.95 o 8 11 0 4801.44 5173.75 173.16 o 9 11 0 306.49 439.77 72.11 o 10 11 0 4626.72 4413.24 166.87 o 11 11 0 2.53 24.70 89.61 o 0 12 0 6677.78 8080.47 1108.67 o 1 12 0 428.27 687.25 84.75 o 2 12 0 3434.01 4001.68 151.97 o 3 12 0 717.82 995.82 88.64 o 4 12 0 4105.98 4876.49 189.57 o 5 12 0 1683.58 2115.43 116.91 o 6 12 0 2558.03 2968.65 128.48 o 7 12 0 3680.74 3963.07 164.02 o 8 12 0 390.68 553.85 101.23 o 9 12 0 3218.72 2974.61 141.48 o 10 12 0 309.55 371.49 127.09 o 1 13 0 3035.36 4220.97 315.71 o 2 13 0 142.56 272.58 93.80 o 3 13 0 3663.11 4299.01 169.98 o 4 13 0 1536.94 1847.97 123.79 o 5 13 0 1497.77 1816.17 121.81 o 6 13 0 1318.10 1790.91 107.78 o 7 13 0 1040.51 1285.60 109.61 o 0 14 0 3154.39 4025.73 641.28 o 1 14 0 126.80 276.86 103.95 o 2 14 0 1748.72 2248.74 224.39 o 3 14 0 117.53 178.16 102.90 o -19 1 1 307.53 672.98 126.39 o -18 1 1 15.14 130.08 133.79 o -17 1 1 546.05 1018.50 167.09 o -16 1 1 29.09 154.52 73.91 o -15 1 1 461.30 475.51 74.83 o -14 1 1 0.38 14.29 64.93 o -13 1 1 3215.88 3592.70 390.34 o -12 1 1 5.31 8.34 53.36 o -11 1 1 1772.98 1694.52 78.46 o -10 1 1 17.98 28.39 26.16 o -9 1 1 23.28 32.03 20.67 o -8 1 1 609.19 444.29 40.98 o -7 1 1 772.12 760.04 34.21 o -6 1 1 6335.97 5953.17 151.06 o -5 1 1 49.16 109.62 15.61 o -4 1 1 1155.76 1436.38 30.23 o -3 1 1 1797.68 1787.86 27.60 o -2 1 1 1215.88 1198.78 74.18 o 1 1 1 1456.44 1446.98 23.10 o 2 1 1 5725.75 5980.90 44.14 o 3 1 1 2288.13 2588.11 48.99 o 4 1 1 588.83 645.08 22.66 o 5 1 1 6270.19 6501.36 219.79 o 6 1 1 443.16 393.03 21.15 o 7 1 1 3425.43 3532.19 214.11 o 8 1 1 131.49 219.91 22.71 o 9 1 1 581.54 550.00 41.36 o 10 1 1 619.67 574.93 36.68 o 11 1 1 780.73 736.83 72.80 o 12 1 1 260.49 235.97 52.95 o 13 1 1 113.83 151.55 53.39 o 14 1 1 597.72 686.08 80.15 o 15 1 1 59.57 159.40 93.46 o 16 1 1 633.46 797.73 106.45 o 17 1 1 2.14 62.69 106.08 o 18 1 1 240.69 417.14 105.17 o -19 2 1 110.29 207.09 122.37 o -18 2 1 896.54 1601.61 133.63 o -17 2 1 205.54 439.50 109.01 o -16 2 1 1841.30 2672.86 324.43 o -15 2 1 5.00 41.96 75.51 o -14 2 1 3553.84 3894.19 463.60 o -13 2 1 443.68 567.74 81.02 o -12 2 1 7984.08 8631.95 839.43 o -11 2 1 168.88 153.87 32.95 o -10 2 1 4142.15 3994.41 160.69 o -9 2 1 4339.32 4136.05 84.54 o -8 2 1 174.51 196.92 26.41 o -7 2 1 6687.33 6722.11 194.05 o -6 2 1 2834.52 2866.39 61.36 o -5 2 1 15596.68 17223.92 157.43 o -4 2 1 427.55 623.94 30.99 o -3 2 1 34701.22 35651.43 703.60 o -2 2 1 39.73 126.81 15.86 o -1 2 1 244.33 403.89 12.73 o 0 2 1 2180.47 2107.18 81.16 o 1 2 1 26251.56 26547.54 172.06 o 2 2 1 7451.90 8060.41 135.79 o 3 2 1 4523.55 4403.45 72.29 o 4 2 1 5977.51 6457.00 85.33 o 5 2 1 610.96 609.83 29.48 o 6 2 1 9760.86 10584.03 116.41 o 7 2 1 542.27 560.52 34.46 o 8 2 1 10402.69 10601.31 142.22 o 9 2 1 715.18 562.69 39.30 o 10 2 1 3123.02 3222.79 179.15 o 11 2 1 755.84 764.38 51.69 o 12 2 1 2537.90 2910.14 142.72 o 13 2 1 1458.92 1459.42 157.13 o 14 2 1 545.97 591.83 77.42 o 15 2 1 3139.55 3713.02 259.29 o 16 2 1 249.86 291.92 106.75 o 17 2 1 837.28 1053.02 123.03 o 18 2 1 3.92 110.90 115.26 o -18 3 1 143.59 330.74 90.36 o -17 3 1 2744.46 3851.20 149.49 o -16 3 1 149.14 286.41 86.38 o -15 3 1 2892.78 3855.96 174.67 o -14 3 1 311.66 509.53 110.60 o -13 3 1 10943.99 14940.05 337.68 o -12 3 1 806.30 1104.19 100.13 o -11 3 1 7508.16 7722.75 776.55 o -10 3 1 4048.47 3803.82 216.85 o -9 3 1 7367.66 7127.57 337.47 o -8 3 1 22920.88 25118.04 381.02 o -7 3 1 8855.13 9836.12 110.20 o -6 3 1 25070.73 25236.20 669.96 o -5 3 1 10.52 27.31 23.72 o -4 3 1 17129.27 18804.45 226.48 o -3 3 1 2097.69 1958.19 49.34 o -2 3 1 50596.41 48547.62 803.70 o -1 3 1 878.06 790.37 29.18 o 0 3 1 9797.81 9454.74 113.74 o 1 3 1 28037.78 26603.01 183.40 o 2 3 1 11595.96 13092.26 104.35 o 3 3 1 3441.80 3429.88 86.52 o 4 3 1 6164.47 6002.83 100.16 o 5 3 1 23391.36 23954.53 167.27 o 6 3 1 148.61 174.19 30.32 o 7 3 1 14089.01 16966.53 493.87 o 8 3 1 8.54 54.68 38.06 o 9 3 1 10964.97 11230.06 178.06 o 10 3 1 2907.45 2964.31 107.82 o 11 3 1 15029.27 15387.27 1075.48 o 12 3 1 2625.20 3018.23 112.48 o 13 3 1 1594.05 1695.33 135.69 o 14 3 1 3366.67 3760.76 163.92 o 15 3 1 922.15 917.49 127.85 o 16 3 1 2696.32 3788.67 220.30 o 17 3 1 217.55 371.28 110.24 o -18 4 1 2740.98 3906.03 172.76 o -17 4 1 563.16 689.06 100.15 o -16 4 1 5223.92 6868.94 279.98 o -15 4 1 2.88 -7.08 86.04 o -14 4 1 4541.63 5950.85 151.98 o -13 4 1 982.37 1205.24 90.01 o -12 4 1 9554.40 11854.98 207.42 o -11 4 1 1410.84 1185.63 70.50 o -10 4 1 12886.79 12615.32 184.34 o -9 4 1 22188.63 25585.18 427.15 o -8 4 1 8707.58 10366.68 566.43 o -7 4 1 22802.02 26735.37 803.66 o -6 4 1 12265.21 12830.66 224.79 o -5 4 1 52828.45 57802.33 333.51 o -4 4 1 212.36 186.98 27.35 o -3 4 1 46392.02 45434.54 303.77 o -2 4 1 860.82 933.23 21.26 o -1 4 1 8265.37 8790.05 86.66 o 0 4 1 7331.32 6811.84 47.62 o 1 4 1 29307.66 27160.08 614.27 o 2 4 1 20060.15 22554.18 446.34 o 3 4 1 17364.44 18442.31 193.34 o 4 4 1 27403.84 30349.78 228.05 o 5 4 1 272.95 377.79 32.57 o 6 4 1 18807.38 20845.08 151.01 o 7 4 1 468.24 434.24 41.09 o 8 4 1 26092.16 28214.96 717.56 o 9 4 1 4939.39 5050.31 93.48 o 10 4 1 16105.86 16541.97 354.16 o 11 4 1 2394.25 2416.75 89.11 o 12 4 1 8876.55 10406.03 706.17 o 13 4 1 2656.47 2916.93 145.20 o 14 4 1 1497.38 1593.22 142.95 o 15 4 1 4778.28 6016.00 256.91 o 16 4 1 491.19 660.75 113.19 o 17 4 1 1851.31 2199.43 139.00 o -18 5 1 245.45 408.47 238.19 o -17 5 1 3630.70 4033.70 451.38 o -16 5 1 310.80 309.21 89.51 o -15 5 1 4071.19 4922.52 147.78 o -14 5 1 113.15 196.05 79.64 o -13 5 1 11242.72 13873.76 457.50 o -12 5 1 3133.75 3318.18 328.60 o -11 5 1 6465.97 6486.40 127.58 o -10 5 1 4856.44 4606.75 91.94 o -9 5 1 9687.53 10047.50 683.30 o -8 5 1 18779.74 20724.04 603.96 o -7 5 1 9399.31 10035.12 146.72 o -6 5 1 31792.62 33172.05 231.64 o -5 5 1 31.83 120.60 45.19 o -4 5 1 43668.56 46519.09 404.10 o -3 5 1 17.90 41.56 20.01 o -2 5 1 52027.91 50512.29 160.23 o -1 5 1 8889.79 8835.17 174.37 o 0 5 1 21584.79 20679.93 358.38 o 1 5 1 25391.32 21845.11 689.46 o 2 5 1 12237.40 12394.22 85.77 o 3 5 1 8779.22 10531.70 319.94 o 4 5 1 10853.63 11173.79 101.45 o 5 5 1 42015.40 42932.56 339.65 o 6 5 1 1912.13 2558.27 68.05 o 7 5 1 29643.10 34562.98 182.60 o 8 5 1 0.99 34.87 45.45 o 9 5 1 15435.77 15604.34 182.18 o 10 5 1 2995.43 3244.76 90.06 o 11 5 1 15871.15 15946.59 520.90 o 12 5 1 2800.42 2748.59 116.17 o 13 5 1 2359.58 2444.39 160.56 o 14 5 1 2681.00 2805.17 173.27 o 15 5 1 1616.30 1973.60 189.03 o 16 5 1 3491.58 3710.80 178.89 o 17 5 1 307.85 452.09 120.16 o -17 6 1 765.69 623.86 116.98 o -16 6 1 4383.91 5159.26 203.04 o -15 6 1 4.38 22.28 96.38 o -14 6 1 6001.74 6093.08 236.26 o -13 6 1 989.98 1080.32 81.64 o -12 6 1 9360.64 10296.63 702.29 o -11 6 1 1541.13 1468.50 78.91 o -10 6 1 10108.04 9535.84 149.35 o -9 6 1 16910.84 18135.64 261.63 o -8 6 1 3848.82 4200.73 77.78 o -7 6 1 10539.16 12394.19 153.33 o -6 6 1 4392.98 4499.98 67.04 o -5 6 1 36809.74 37825.37 182.07 o -4 6 1 2813.76 2985.00 55.37 o -3 6 1 38377.94 36770.24 773.18 o -2 6 1 3710.05 4154.11 79.76 o -1 6 1 15265.35 14766.67 346.48 o 0 6 1 6155.25 4849.86 128.32 o 1 6 1 24033.18 21723.40 745.84 o 2 6 1 15221.48 14129.19 113.28 o 3 6 1 15541.19 15467.37 268.07 o 4 6 1 22802.34 26703.19 217.08 o 5 6 1 2348.83 2988.77 60.74 o 6 6 1 21162.38 23546.07 206.33 o 7 6 1 5020.87 5404.23 98.48 o 8 6 1 21667.91 21489.33 237.83 o 9 6 1 1578.00 1580.19 66.50 o 10 6 1 9522.51 9635.25 169.73 o 11 6 1 1135.76 1086.73 62.86 o 12 6 1 6708.30 7040.85 216.98 o 13 6 1 2917.51 3239.98 144.99 o 14 6 1 2065.86 2082.65 108.59 o 15 6 1 4790.23 3995.62 178.23 o 16 6 1 558.40 444.06 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