#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012431.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_2012431_Fobs loop_ _publ_author_name 'Centore, Roberto' 'Roviello, Antonio' 'Tuzi, Angela' 'Panunzi, Barbara' _publ_section_title ; Two orthopalladated chromophores ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m26 _journal_page_last m28 _journal_volume 58 _journal_year 2002 _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 104.960 _cell_angle_gamma 90.000 _cell_length_a 31.5820 _cell_length_b 7.5847 _cell_length_c 26.5568 _exptl_crystal_F_000 2872.00 _reflns_d_resolution_high 0.7578 _[local]_cod_data_source_file gd1166IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' met3pd' _shelx_refln_list_code 4 _shelx_f_calc_maximum 627.93 _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 115482.91 122412.89 515.92 o 4 0 0 13217.85 12205.36 854.27 o 6 0 0 83554.28 81124.48 677.14 o 8 0 0 26818.62 23471.95 711.15 o 10 0 0 93320.12 87229.25 845.16 o 12 0 0 253.06 471.15 370.15 o 14 0 0 84.39 -261.10 386.05 o 16 0 0 12668.11 11163.92 689.95 o 18 0 0 36592.82 32945.16 770.74 o 20 0 0 11122.81 10612.48 585.24 o 22 0 0 1645.96 1923.28 349.83 o 24 0 0 82.52 508.85 416.97 o 26 0 0 435.15 323.05 439.94 o 28 0 0 6207.50 6624.84 801.26 o 30 0 0 227.69 748.48 596.28 o 32 0 0 2009.99 1619.59 475.28 o 34 0 0 4379.73 5132.18 468.92 o 36 0 0 2822.69 3482.28 648.43 o 38 0 0 436.75 139.61 555.40 o 40 0 0 9.44 1312.94 1094.56 o 1 1 0 39850.63 47772.98 494.74 o 3 1 0 183324.55 188985.67 832.06 o 5 1 0 65949.12 68620.31 657.71 o 7 1 0 1291.38 469.57 461.60 o 9 1 0 1745.45 1635.64 465.56 o 11 1 0 43272.51 41728.65 712.10 o 13 1 0 16296.29 14946.18 1295.98 o 15 1 0 20269.73 18548.13 605.26 o 17 1 0 970.29 902.02 627.23 o 19 1 0 2571.92 2653.68 299.65 o 21 1 0 16666.25 16305.00 689.55 o 23 1 0 6805.06 6569.06 1772.14 o 25 1 0 2701.47 2079.84 375.35 o 27 1 0 365.77 32.65 565.14 o 29 1 0 2264.30 2079.69 856.03 o 31 1 0 3247.25 4145.28 425.94 o 33 1 0 1460.99 1634.34 406.03 o 35 1 0 6.48 -414.90 643.88 o 37 1 0 1041.21 743.87 1138.73 o 39 1 0 1373.51 2339.89 1181.13 o 0 2 0 66451.50 73428.11 1051.27 o 2 2 0 1010.29 1548.83 309.83 o 4 2 0 15282.24 15455.24 565.24 o 6 2 0 10077.77 10560.65 514.57 o 8 2 0 845.67 565.49 459.03 o 10 2 0 18.64 350.57 772.11 o 12 2 0 13419.84 16720.69 846.32 o 14 2 0 28423.54 28054.13 685.88 o 16 2 0 15836.76 16170.45 616.55 o 18 2 0 13616.57 13079.77 630.29 o 20 2 0 536.21 705.60 376.95 o 22 2 0 29.76 -145.76 755.32 o 24 2 0 408.04 -693.17 693.48 o 26 2 0 330.25 -380.08 1154.63 o 28 2 0 691.52 564.18 461.84 o 30 2 0 104.86 263.48 463.72 o 32 2 0 254.27 166.41 645.21 o 34 2 0 1183.58 1173.81 601.61 o 36 2 0 934.12 816.51 572.58 o 38 2 0 137.63 -883.12 1621.96 o 1 3 0 9962.20 9974.82 513.26 o 3 3 0 3080.49 3485.83 314.12 o 5 3 0 0.47 235.12 458.50 o 7 3 0 1.53 4.23 525.64 o 9 3 0 1646.32 2682.07 598.96 o 11 3 0 86.40 197.43 463.13 o 13 3 0 1168.30 848.39 294.77 o 15 3 0 492.07 -413.84 486.27 o 17 3 0 81.48 -182.95 498.26 o 19 3 0 337.58 639.72 507.80 o 21 3 0 1086.52 397.32 558.77 o 23 3 0 1914.14 1705.37 362.66 o 25 3 0 350.92 -56.53 568.85 o 27 3 0 622.02 1022.71 374.40 o 29 3 0 176.49 -593.74 616.05 o 31 3 0 128.22 -33.59 639.96 o 33 3 0 47.71 185.52 656.00 o 35 3 0 10.53 110.24 673.09 o 37 3 0 0.56 57.97 717.49 o 0 4 0 19215.79 19288.59 886.95 o 2 4 0 404.39 768.26 377.22 o 4 4 0 4413.64 4381.31 332.91 o 6 4 0 10998.20 10738.63 556.20 o 8 4 0 13208.81 14523.36 604.94 o 10 4 0 16508.95 15840.73 643.83 o 12 4 0 5638.18 5349.31 355.31 o 14 4 0 3430.91 3432.81 349.56 o 16 4 0 6339.92 6344.48 386.13 o 18 4 0 2736.59 3100.93 499.13 o 20 4 0 4.15 265.40 558.19 o 22 4 0 595.83 385.48 418.80 o 24 4 0 2748.19 3383.51 951.44 o 26 4 0 356.17 -475.02 644.42 o 28 4 0 1451.57 1865.33 430.58 o 30 4 0 44.77 -406.40 779.18 o 32 4 0 120.63 223.85 681.05 o 34 4 0 631.46 1039.32 482.13 o 36 4 0 493.43 776.00 608.62 o 1 5 0 5530.91 5861.06 394.05 o 3 5 0 28099.83 29217.25 858.92 o 5 5 0 11085.01 12529.97 668.05 o 7 5 0 8915.22 9444.39 553.31 o 9 5 0 23.15 -364.58 964.69 o 11 5 0 7389.49 7475.41 612.21 o 13 5 0 32277.50 34178.25 971.10 o 15 5 0 14583.93 15984.74 1796.88 o 17 5 0 98.09 -604.06 604.06 o 19 5 0 5033.09 5006.47 432.51 o 21 5 0 10204.41 10394.78 612.45 o 23 5 0 2917.25 2085.55 436.02 o 25 5 0 1732.00 2716.39 588.36 o 27 5 0 11.10 -60.17 1070.71 o 29 5 0 4025.57 4143.44 487.17 o 31 5 0 3069.47 3910.27 549.20 o 33 5 0 714.75 623.28 1568.07 o 0 6 0 11808.36 13382.05 947.03 o 2 6 0 6153.80 6173.66 667.87 o 4 6 0 440.07 -104.22 641.43 o 6 6 0 7254.07 8127.40 525.22 o 8 6 0 16150.32 15643.53 854.93 o 10 6 0 30189.92 31929.33 1545.99 o 12 6 0 7556.84 7496.70 469.26 o 14 6 0 42.99 -649.47 649.47 o 16 6 0 3639.56 4218.54 441.84 o 18 6 0 11950.89 12485.62 678.57 o 20 6 0 4548.80 4318.56 482.80 o 22 6 0 11.52 181.59 671.94 o 24 6 0 2858.47 2692.85 485.69 o 26 6 0 5302.08 5992.84 675.82 o 28 6 0 3316.27 4025.50 562.86 o 30 6 0 24.05 220.15 779.54 o 32 6 0 575.04 -172.57 858.84 o 1 7 0 3.50 195.15 744.72 o 3 7 0 3750.22 4855.06 522.98 o 5 7 0 13040.39 12609.18 701.21 o 7 7 0 6043.02 7066.08 881.65 o 9 7 0 355.85 -32.63 716.07 o 11 7 0 1794.38 1025.08 557.44 o 13 7 0 3901.90 4303.77 491.44 o 15 7 0 4798.11 5492.34 844.55 o 17 7 0 595.20 -210.53 732.66 o 19 7 0 2.64 -140.20 728.85 o 21 7 0 380.30 1161.74 530.23 o 23 7 0 1079.49 688.57 782.68 o 25 7 0 215.63 1402.22 1082.19 o 27 7 0 556.55 1436.81 841.90 o 0 8 0 5.54 609.56 1010.63 o 2 8 0 65.54 57.80 781.62 o 4 8 0 156.25 -769.88 769.88 o 6 8 0 238.11 -292.34 725.84 o 8 8 0 40.89 959.65 454.02 o 10 8 0 2.55 -363.08 755.01 o 12 8 0 329.52 84.24 764.95 o 14 8 0 3.98 187.83 619.28 o 16 8 0 1776.70 2225.81 513.78 o 18 8 0 328.34 551.85 787.73 o 20 8 0 146.87 -764.94 826.02 o 22 8 0 291.84 50.30 801.07 o 24 8 0 400.61 345.68 2178.51 o 1 9 0 8.81 -338.89 813.96 o 3 9 0 1139.73 1380.40 541.38 o 5 9 0 2381.52 1202.18 871.94 o 7 9 0 368.16 -420.80 1298.63 o 9 9 0 171.00 -229.75 1396.69 o 11 9 0 420.02 1012.16 690.48 o 13 9 0 634.30 859.75 707.29 o 15 9 0 0.55 -909.74 909.74 o 17 9 0 61.97 448.48 1474.43 o 0 10 0 1651.68 1318.06 1422.31 o -39 1 1 0.74 -1061.87 1061.87 o -37 1 1 9.20 -793.31 996.50 o -35 1 1 216.22 319.80 897.55 o -33 1 1 426.49 -505.32 934.66 o -31 1 1 2799.70 2399.37 579.52 o -29 1 1 2.69 816.28 770.34 o -27 1 1 1195.77 530.05 500.02 o -25 1 1 4870.27 5097.33 535.35 o -23 1 1 14854.86 12901.47 939.96 o -21 1 1 2353.56 2450.61 441.71 o -19 1 1 849.77 621.93 632.53 o -17 1 1 4178.02 3966.56 411.67 o -15 1 1 64718.82 66945.57 1272.12 o -13 1 1 10940.68 9876.64 724.40 o -11 1 1 2251.83 2431.17 406.37 o -9 1 1 11614.01 10843.10 738.54 o -7 1 1 54178.78 52639.47 927.59 o -5 1 1 5668.90 5498.41 475.28 o -3 1 1 76669.57 78910.62 872.82 o -1 1 1 876.78 395.77 521.22 o 1 1 1 16707.45 17350.37 597.19 o 3 1 1 6456.68 6208.68 519.45 o 5 1 1 623.19 -231.46 604.26 o 7 1 1 23563.80 21585.49 802.15 o 9 1 1 8372.19 9595.71 706.74 o 11 1 1 11742.70 10890.80 722.64 o 13 1 1 6026.03 4804.04 461.15 o 15 1 1 6410.93 6477.24 489.41 o 17 1 1 12121.26 11880.23 800.38 o 19 1 1 4178.40 3422.37 447.01 o 21 1 1 2048.77 2266.86 466.45 o 23 1 1 4.06 -763.27 763.27 o 25 1 1 326.34 333.93 777.41 o 27 1 1 13234.58 11634.64 975.30 o 29 1 1 8074.72 7328.85 621.93 o 31 1 1 440.82 874.59 542.42 o 33 1 1 5.75 390.47 908.16 o 35 1 1 351.29 -422.27 959.39 o 37 1 1 543.44 -203.19 1005.33 o 39 1 1 707.26 1097.21 1008.87 o -38 2 1 889.20 1574.25 678.47 o -36 2 1 2126.87 1371.07 682.00 o -34 2 1 962.66 0.00 939.96 o -32 2 1 270.85 -500.02 902.86 o -30 2 1 4963.70 4590.25 586.59 o -28 2 1 6863.53 7236.98 692.60 o -26 2 1 4597.49 3915.32 542.42 o -24 2 1 2095.40 2220.92 491.18 o -22 2 1 1111.48 641.36 729.71 o -20 2 1 12114.27 10904.94 853.38 o -18 2 1 13239.42 13622.34 844.55 o -16 2 1 27.33 788.01 367.50 o -14 2 1 16392.38 16184.26 839.25 o -12 2 1 23148.54 23117.34 871.05 o -10 2 1 81785.93 78712.73 1249.16 o -8 2 1 18989.99 18509.42 807.45 o -6 2 1 783.41 1024.77 413.44 o -4 2 1 50917.70 51752.52 962.93 o -2 2 1 38959.98 44923.68 918.76 o 0 2 1 353885.91 375172.59 1943.52 o 2 2 1 6208.34 6081.46 462.91 o 4 2 1 224.32 -190.82 664.33 o 6 2 1 82175.46 81013.16 1160.81 o 8 2 1 35264.88 33342.04 934.66 o 10 2 1 28330.11 27714.66 897.55 o 12 2 1 806.02 789.78 399.31 o 14 2 1 5710.95 4789.90 429.34 o 16 2 1 13352.98 12445.62 812.75 o 18 2 1 6051.54 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18387.24 17484.65 802.15 o 5 3 1 28655.51 28712.92 915.22 o 7 3 1 2275.59 2432.94 415.21 o 9 3 1 18682.13 20087.21 878.12 o 11 3 1 79080.95 78263.95 1418.77 o 13 3 1 12617.71 14173.59 872.82 o 15 3 1 7561.31 6671.59 540.65 o 17 3 1 830.85 678.47 740.31 o 19 3 1 15557.76 13993.37 1035.37 o 21 3 1 25804.76 23108.50 1222.65 o 23 3 1 711.19 1058.34 503.55 o 25 3 1 1487.03 2683.83 533.59 o 27 3 1 4327.23 5263.42 591.89 o 29 3 1 5210.05 5380.03 651.96 o 31 3 1 2642.36 1970.03 614.86 o 33 3 1 92.32 -941.73 941.73 o 35 3 1 792.50 -180.22 674.93 o 37 3 1 1342.65 982.36 1104.28 o -36 4 1 626.28 1653.76 738.54 o -34 4 1 696.88 1074.24 651.96 o -32 4 1 244.62 -980.60 1001.80 o -30 4 1 1015.32 984.13 614.86 o -28 4 1 9314.30 10684.08 869.29 o -26 4 1 1245.80 784.48 968.23 o -24 4 1 1053.21 583.06 853.38 o -22 4 1 5899.79 6411.86 591.89 o -20 4 1 6775.01 7558.54 591.89 o -18 4 1 16175.11 16827.38 1060.10 o -16 4 1 9672.87 9904.91 828.65 o -14 4 1 1354.65 1574.25 466.45 o -12 4 1 29090.58 28589.24 1109.58 o -10 4 1 21903.64 25071.46 1030.07 o -8 4 1 8609.03 9187.57 731.47 o -6 4 1 811.57 1090.14 425.81 o -4 4 1 3641.55 3517.78 466.45 o -2 4 1 28143.74 30584.00 1023.00 o 0 4 1 3708.41 3910.02 475.28 o 2 4 1 352.97 238.52 666.10 o 4 4 1 6952.75 6604.45 494.72 o 6 4 1 42174.13 43174.50 1206.75 o 8 4 1 16353.47 17223.16 902.86 o 10 4 1 10147.55 10037.42 788.01 o 12 4 1 1407.20 1081.31 500.02 o 14 4 1 16320.77 16364.47 1014.17 o 16 4 1 17877.68 17578.29 1111.34 o 18 4 1 6418.30 7553.24 586.59 o 20 4 1 662.75 65.37 542.42 o 22 4 1 1909.08 1399.34 560.09 o 24 4 1 2073.56 3703.30 595.43 o 26 4 1 4889.59 5616.79 657.26 o 28 4 1 361.69 865.75 581.29 o 30 4 1 1644.34 418.74 1042.44 o 32 4 1 1295.89 701.44 1049.50 o 34 4 1 1050.75 2104.31 667.87 o 36 4 1 66.46 -922.29 1150.21 o -35 5 1 4.93 701.44 992.96 o -33 5 1 273.44 -602.49 1083.07 o -31 5 1 0.73 51.24 1030.07 o -29 5 1 212.38 385.17 943.49 o -27 5 1 530.36 809.21 892.25 o -25 5 1 2860.90 3660.89 623.69 o -23 5 1 10.98 469.98 865.75 o 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