#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224716.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_2224716_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; Diiodido(1,10-phenanthroline-\k^2^N,N')platinum(II) ; _journal_coeditor_code NG2700 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m65 _journal_volume 66 _journal_year 2010 _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 108.569 _cell_angle_gamma 90.000 _cell_length_a 10.3284 _cell_length_b 17.9462 _cell_length_c 7.3833 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file ng2700Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [PtI2(phen)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 594.49 _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 20329.45 21394.62 509.04 o 2 0 0 63456.30 66669.03 1534.19 o 3 0 0 7862.45 8783.51 260.76 o 4 0 0 120136.51 126151.30 3626.28 o 5 0 0 73512.84 80656.68 1901.74 o 6 0 0 20701.60 21526.96 598.64 o 7 0 0 64402.59 71043.44 1725.65 o 8 0 0 1210.69 1410.89 275.67 o 9 0 0 13465.39 14924.04 840.81 o 10 0 0 661.35 1010.36 250.04 o 11 0 0 21672.93 24018.23 1211.77 o 1 1 0 80106.42 81773.70 1118.60 o 2 1 0 6961.25 8290.41 163.89 o 3 1 0 78268.49 81389.33 1450.69 o 4 1 0 83164.74 91224.52 1496.09 o 5 1 0 236.01 285.75 91.12 o 6 1 0 6509.28 7312.69 295.51 o 7 1 0 8164.96 8589.37 214.68 o 8 1 0 40261.82 48027.39 1342.74 o 9 1 0 14263.61 16889.91 640.21 o 10 1 0 3463.60 3983.26 571.88 o 11 1 0 5623.11 6330.36 425.75 o 0 2 0 9280.13 11754.64 275.19 o 1 2 0 111.84 135.04 18.12 o 2 2 0 10550.22 11281.26 213.28 o 3 2 0 155.80 184.84 19.71 o 4 2 0 8026.79 8795.79 195.83 o 5 2 0 7582.35 8809.89 205.64 o 6 2 0 7593.22 8241.60 203.05 o 7 2 0 2796.77 3149.10 153.39 o 8 2 0 16512.45 19468.71 681.55 o 9 2 0 847.80 996.87 164.80 o 10 2 0 5934.08 7066.48 586.17 o 11 2 0 275.82 526.97 135.44 o 1 3 0 8068.22 9382.80 153.54 o 2 3 0 380.44 477.88 32.94 o 3 3 0 16758.14 18394.13 342.21 o 4 3 0 3283.28 3693.18 111.00 o 5 3 0 347.22 395.02 33.51 o 6 3 0 1266.88 1354.99 77.02 o 7 3 0 5567.96 5844.23 167.76 o 8 3 0 5462.39 5823.65 347.21 o 9 3 0 41.86 223.25 90.14 o 10 3 0 5.06 40.15 88.39 o 11 3 0 250.67 503.96 140.05 o 0 4 0 39982.38 44470.99 984.57 o 1 4 0 29286.58 32487.48 529.29 o 2 4 0 31814.22 33953.45 499.22 o 3 4 0 483.37 613.23 44.34 o 4 4 0 113.43 204.44 31.50 o 5 4 0 9027.01 9232.51 220.24 o 6 4 0 6686.76 6902.30 203.22 o 7 4 0 11756.14 13287.73 378.86 o 8 4 0 14270.27 15530.74 584.19 o 9 4 0 390.11 465.95 125.19 o 10 4 0 2135.01 2845.67 304.75 o 11 4 0 4494.17 4888.73 715.63 o 1 5 0 6470.06 7650.66 156.38 o 2 5 0 856.96 1086.91 45.71 o 3 5 0 35105.89 37853.01 568.00 o 4 5 0 52778.22 56425.89 930.63 o 5 5 0 19470.81 21080.42 410.23 o 6 5 0 1889.20 1978.00 111.02 o 7 5 0 1168.35 1520.24 137.09 o 8 5 0 34931.41 39818.16 901.33 o 9 5 0 25177.62 26753.94 871.45 o 10 5 0 1355.88 1333.23 138.63 o 11 5 0 8023.13 9286.08 716.94 o 0 6 0 203054.34 191373.00 5260.43 o 1 6 0 24873.43 26834.59 461.48 o 2 6 0 59643.05 64672.31 929.93 o 3 6 0 7118.79 7532.79 153.94 o 4 6 0 56667.68 58974.88 871.30 o 5 6 0 48478.52 52079.62 790.91 o 6 6 0 11259.42 11894.06 343.08 o 7 6 0 39197.68 42712.58 962.30 o 8 6 0 209.01 364.17 122.91 o 9 6 0 7196.86 7780.19 421.39 o 10 6 0 480.24 458.57 133.81 o 11 6 0 10313.53 12220.23 797.44 o 1 7 0 91971.96 96391.52 1520.89 o 2 7 0 7177.60 7550.01 150.45 o 3 7 0 52437.05 55877.17 825.25 o 4 7 0 17247.22 18192.99 318.56 o 5 7 0 20232.45 21366.71 373.52 o 6 7 0 24362.71 25653.43 444.66 o 7 7 0 2956.60 3364.52 181.44 o 8 7 0 12987.97 14248.23 344.72 o 9 7 0 349.03 453.41 132.67 o 10 7 0 7430.27 8300.12 454.02 o 0 8 0 10062.18 10103.48 325.60 o 1 8 0 3062.82 3113.03 100.04 o 2 8 0 3608.06 4065.38 104.52 o 3 8 0 6883.50 7330.53 158.32 o 4 8 0 4855.65 5075.66 142.02 o 5 8 0 616.96 792.97 62.27 o 6 8 0 1031.51 1193.00 79.97 o 7 8 0 263.28 400.36 60.13 o 8 8 0 383.04 412.59 64.83 o 9 8 0 2488.23 3088.67 217.88 o 10 8 0 7380.50 8275.74 452.78 o 1 9 0 10861.01 11102.40 243.20 o 2 9 0 83.87 119.28 22.60 o 3 9 0 57654.72 60429.31 899.55 o 4 9 0 23930.34 25133.21 425.34 o 5 9 0 115.80 172.83 34.34 o 6 9 0 509.82 555.89 60.59 o 7 9 0 18218.40 19178.33 420.13 o 8 9 0 11007.69 12493.08 321.55 o 9 9 0 235.72 206.53 73.31 o 10 9 0 60.71 103.22 95.15 o 0 10 0 35533.32 38559.61 965.59 o 1 10 0 15026.89 15725.47 334.90 o 2 10 0 148.32 187.47 35.14 o 3 10 0 594.54 695.43 55.81 o 4 10 0 7904.54 8473.77 191.47 o 5 10 0 17549.06 17858.15 338.64 o 6 10 0 263.30 388.72 53.54 o 7 10 0 13317.00 14604.84 348.25 o 8 10 0 6496.71 7300.15 235.49 o 9 10 0 386.90 401.16 89.51 o 10 10 0 624.02 784.61 158.96 o 1 11 0 2100.07 2355.43 269.18 o 2 11 0 4011.83 4472.95 176.94 o 3 11 0 2945.83 3355.95 154.31 o 4 11 0 30227.99 32604.89 539.87 o 5 11 0 1131.85 1290.50 84.72 o 6 11 0 6399.14 7078.53 193.48 o 7 11 0 2605.60 3037.04 153.95 o 8 11 0 10559.62 12157.23 550.51 o 9 11 0 15160.16 17095.71 487.63 o 0 12 0 27592.29 30996.79 843.76 o 1 12 0 386.78 460.20 83.26 o 2 12 0 33782.14 36074.98 663.33 o 3 12 0 15050.44 15794.88 302.71 o 4 12 0 6863.54 7309.83 183.14 o 5 12 0 15692.23 16646.48 331.94 o 6 12 0 815.20 893.22 79.03 o 7 12 0 14948.37 16254.42 389.17 o 8 12 0 124.75 229.20 59.34 o 9 12 0 9490.87 10804.91 485.05 o 1 13 0 53998.84 59900.36 1234.53 o 2 13 0 7220.81 7545.96 212.56 o 3 13 0 9156.27 9711.42 218.67 o 4 13 0 3239.08 3460.76 126.17 o 5 13 0 33724.38 35797.39 607.77 o 6 13 0 17568.16 19499.91 648.42 o 7 13 0 174.61 246.05 58.37 o 8 13 0 2545.53 2824.58 164.12 o 9 13 0 1099.63 1181.14 184.65 o 0 14 0 1303.47 1755.46 185.84 o 1 14 0 3914.27 4874.09 246.79 o 2 14 0 9210.68 9666.29 329.20 o 3 14 0 1982.60 2173.54 101.42 o 4 14 0 1290.61 1347.34 129.94 o 5 14 0 23.80 49.46 49.66 o 6 14 0 167.96 199.45 52.31 o 7 14 0 21.53 99.91 51.26 o 8 14 0 983.11 948.81 103.24 o 1 15 0 15263.90 16836.20 587.93 o 2 15 0 689.02 739.00 82.60 o 3 15 0 29999.08 32202.68 560.18 o 4 15 0 10306.71 11346.69 274.76 o 5 15 0 1935.86 2283.70 121.38 o 6 15 0 991.44 878.61 101.86 o 7 15 0 5547.65 5918.26 248.79 o 8 15 0 6710.63 7546.96 496.81 o 0 16 0 20757.60 25528.35 1257.11 o 1 16 0 1979.33 1943.43 180.76 o 2 16 0 13882.80 15441.79 474.17 o 3 16 0 6668.78 7541.58 324.84 o 4 16 0 8345.24 9344.55 502.92 o 5 16 0 9646.32 11026.11 439.13 o 6 16 0 648.05 811.16 99.35 o 7 16 0 9191.83 10161.50 337.70 o 1 17 0 3598.37 4492.74 271.34 o 2 17 0 5926.01 6761.86 323.83 o 3 17 0 310.21 502.64 105.58 o 4 17 0 4404.72 4510.74 325.14 o 5 17 0 78.71 193.18 83.82 o 6 17 0 11606.84 13366.16 519.92 o 7 17 0 4654.48 5652.88 342.64 o 0 18 0 421.39 453.10 219.81 o 1 18 0 39.52 107.33 85.07 o 2 18 0 10514.87 11887.80 541.83 o 3 18 0 6655.03 7671.62 398.35 o 4 18 0 84.75 149.11 87.89 o 5 18 0 5160.90 5823.95 474.11 o 6 18 0 209.50 226.81 113.94 o 1 19 0 13748.45 17345.57 725.63 o 2 19 0 2831.08 3318.12 258.57 o 3 19 0 4460.76 5416.22 602.12 o 4 19 0 443.82 453.34 117.02 o 5 19 0 8506.82 11123.62 708.56 o 0 20 0 858.75 1216.70 326.60 o 1 20 0 298.69 437.61 167.49 o 2 20 0 3883.67 4385.10 301.52 o 3 20 0 395.48 302.97 247.97 o 4 20 0 1080.83 1314.01 283.89 o 1 21 0 6447.32 8587.65 555.37 o 2 21 0 617.48 847.13 216.71 o -11 1 1 1517.57 1665.00 262.20 o -10 1 1 0.22 282.70 117.90 o -9 1 1 8828.00 9545.39 452.11 o -8 1 1 31500.46 33310.06 649.39 o -6 1 1 14330.24 14907.34 325.25 o -5 1 1 12272.93 11729.17 262.22 o -4 1 1 107084.55 106745.64 2008.17 o -3 1 1 14483.43 14830.29 950.89 o -2 1 1 53138.59 54310.52 881.23 o -1 1 1 14803.79 16300.19 288.55 o 0 1 1 40363.76 41362.66 723.43 o 1 1 1 18610.49 20225.10 340.78 o 2 1 1 78835.81 74411.55 1393.28 o 3 1 1 107956.40 103342.97 1938.94 o 4 1 1 164.84 177.43 32.45 o 5 1 1 10977.26 10510.05 430.84 o 6 1 1 8674.29 7897.52 265.02 o 7 1 1 29304.42 30009.74 916.45 o 8 1 1 3729.21 4145.27 306.19 o 9 1 1 2532.36 2075.74 235.24 o 10 1 1 383.32 465.26 133.04 o 11 1 1 794.88 262.44 541.16 o -11 2 1 1074.26 2078.70 251.71 o -10 2 1 2915.89 3631.82 320.37 o -9 2 1 528.51 511.91 133.62 o -8 2 1 24632.31 25386.41 521.34 o -7 2 1 11331.06 12411.45 539.84 o -6 2 1 22227.95 20746.70 428.28 o -5 2 1 87449.27 90902.04 1509.71 o -4 2 1 3027.12 3680.94 453.10 o -3 2 1 13922.90 14555.45 236.08 o -2 2 1 15547.96 15811.40 242.85 o -1 2 1 141430.09 137819.69 1685.41 o 0 2 1 95887.56 96195.41 1480.93 o 1 2 1 1204.91 1342.88 67.81 o 2 2 1 11418.90 11842.12 269.11 o 3 2 1 17835.80 16320.35 369.55 o 4 2 1 80420.56 82907.07 1599.07 o 5 2 1 1297.18 1494.98 102.18 o 6 2 1 42980.44 39388.81 844.23 o 7 2 1 13216.22 15624.11 1080.84 o 8 2 1 281.60 319.09 105.75 o 9 2 1 1886.30 2131.86 258.26 o 10 2 1 9326.28 8652.28 541.16 o -11 3 1 6895.05 7476.60 450.73 o -10 3 1 18199.36 16892.36 660.26 o -9 3 1 33978.32 39806.46 1177.65 o -8 3 1 5145.27 6539.82 264.69 o -7 3 1 6464.84 6661.94 196.06 o -6 3 1 1809.94 1472.40 111.16 o -5 3 1 78151.47 78616.18 1319.81 o -4 3 1 34299.29 37162.53 1417.39 o -3 3 1 212.11 265.56 39.06 o -2 3 1 1497.68 1697.95 40.26 o -1 3 1 1415.10 1530.04 39.92 o 0 3 1 427.43 609.71 29.80 o 1 3 1 636.75 767.45 40.84 o 2 3 1 8081.97 8027.15 170.86 o 3 3 1 98973.08 98768.91 1865.76 o 4 3 1 40089.56 36751.55 793.00 o 5 3 1 368.91 468.39 57.98 o 6 3 1 3573.89 3754.45 164.69 o 7 3 1 15760.24 15094.73 561.41 o 8 3 1 46878.74 48669.20 1373.10 o 9 3 1 1110.18 1997.39 326.60 o 10 3 1 15397.37 16086.06 647.00 o -11 4 1 862.70 892.43 170.22 o -10 4 1 5588.06 5958.07 389.01 o -9 4 1 999.10 1046.48 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