#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014628.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_2014628_Fobs loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' 'Gilby, Liam M.' 'Holmes, Kathryn E.' 'Kelly, Paul F.' _publ_section_title ; Bis[(diphenylsulfimido)triphenylphosphonium] di-\m-bromo-bis[dibromopalladate(II)] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m40 _journal_page_last m42 _journal_volume 61 _journal_year 2005 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.318 _cell_angle_gamma 90.000 _cell_length_a 12.8250 _cell_length_b 16.2000 _cell_length_c 28.7213 _exptl_crystal_F_000 3152.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bm1597Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pk46 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 734.29 _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' 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 5 -36 672.71 1321.18 756.57 o 5 3 -35 3654.94 4274.08 829.97 o 7 3 -35 1582.79 1304.24 796.10 o 4 4 -35 912.65 971.12 728.34 o 6 4 -35 3517.79 5019.36 863.85 o 3 5 -35 586.23 700.11 728.34 o 5 5 -35 48.31 197.61 739.64 o 2 6 -35 453.08 163.74 694.47 o 4 6 -35 1395.11 1727.70 767.87 o 1 7 -35 43.91 62.11 745.28 o 3 7 -35 2179.74 2478.63 796.10 o 7 1 -34 2248.63 1976.13 722.70 o 6 2 -34 1015.26 1727.70 717.05 o 8 2 -34 2204.62 2049.52 762.22 o 5 3 -34 2947.55 3630.42 807.39 o 7 3 -34 567.07 350.06 733.99 o 2 4 -34 1791.39 2156.80 705.76 o 4 4 -34 230.92 858.20 677.53 o 6 4 -34 868.89 1467.98 762.22 o 1 5 -34 4347.04 5132.28 813.03 o 3 5 -34 3272.15 2986.77 756.57 o 5 5 -34 1062.51 1191.32 728.34 o 7 5 -34 7208.18 8587.67 1100.98 o 0 6 -34 7239.60 7481.04 954.19 o 2 6 -34 348.34 -321.83 700.11 o 4 6 -34 3409.14 4285.37 807.39 o 6 6 -34 4229.02 5200.03 875.14 o -1 7 -34 5608.99 4748.35 880.79 o 1 7 -34 741.68 654.94 728.34 o 3 7 -34 388.45 28.23 722.70 o 5 7 -34 4179.67 4409.58 863.85 o 0 8 -34 2576.37 2114.45 574.90 o 2 8 -34 3130.97 3009.36 818.68 o 4 8 -34 1339.43 2190.68 790.45 o 7 1 -33 5750.73 4855.62 779.16 o 9 1 -33 5640.94 6272.79 920.31 o 4 2 -33 8608.44 10354.90 1061.46 o 6 2 -33 1620.48 1699.47 745.28 o 8 2 -33 925.55 513.79 705.76 o 3 3 -33 9512.47 11969.67 1095.34 o 5 3 -33 8521.54 10179.87 1038.88 o 7 3 -33 186.94 -208.90 722.70 o 9 3 -33 12144.52 13759.48 1326.83 o 2 4 -33 168.71 254.07 643.65 o 4 4 -33 14196.05 16509.11 1270.37 o 6 4 -33 855.38 807.39 733.99 o 8 4 -33 9686.24 10428.29 1140.51 o 1 5 -33 4616.74 5081.46 779.16 o 3 5 -33 220.15 993.71 666.24 o 5 5 -33 7648.56 9259.56 1084.05 o 7 5 -33 10408.65 10321.02 1100.98 o -2 6 -33 6886.89 6306.66 925.96 o 0 6 -33 570.11 733.99 700.11 o 2 6 -33 732.18 513.79 666.24 o 4 6 -33 4167.18 4093.40 790.45 o 6 6 -33 11278.01 11495.40 1180.03 o -3 7 -33 8757.20 8831.75 804.57 o -1 7 -33 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677.53 o 2 10 -32 3223.92 2522.64 578.73 o 4 10 -32 72.73 -106.87 502.38 o 5 1 -31 2228.68 863.85 621.07 o 7 1 -31 1156.25 528.99 447.09 o 9 1 -31 1683.34 710.00 498.86 o 2 2 -31 12540.32 13799.00 1168.74 o 4 2 -31 19324.40 20145.18 1530.09 o 6 2 -31 877.70 -350.06 649.30 o 8 2 -31 694.49 0.00 666.24 o 10 2 -31 16217.90 15450.00 953.95 o 1 3 -31 1164.38 1270.37 598.48 o 3 3 -31 19532.55 20946.93 1484.92 o 5 3 -31 13865.23 14809.65 1202.61 o 7 3 -31 2280.81 1575.25 711.41 o 9 3 -31 6945.12 6803.52 920.31 o 0 4 -31 596.24 191.97 592.84 o 2 4 -31 3741.60 5651.72 750.93 o 4 4 -31 7436.80 9897.56 993.71 o 6 4 -31 5015.23 5296.02 841.26 o 8 4 -31 10589.46 9445.88 1061.46 o 10 4 -31 9229.77 8282.79 1033.23 o -5 5 -31 315.88 -282.30 801.74 o -3 5 -31 2331.83 2117.28 756.57 o -1 5 -31 553.18 1163.09 638.01 o 1 5 -31 1103.22 1225.20 626.71 o 3 5 -31 10493.90 13087.59 1146.15 o 5 5 -31 11396.56 14510.40 1236.49 o 7 5 -31 2871.61 2066.46 779.16 o 9 5 -31 4348.55 4059.53 852.56 o -6 6 -31 1219.26 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10 -31 2926.41 3402.84 554.53 o 6 10 -31 1382.98 1230.84 733.99 o -1 11 -31 16419.90 15419.42 1366.35 o 1 11 -31 4214.70 3867.69 632.56 o 3 11 -31 2267.45 1930.43 551.12 o 4 0 -30 20696.41 18824.00 1439.75 o 6 0 -30 3764.36 2704.47 671.88 o 8 0 -30 1472.18 259.72 654.94 o 10 0 -30 22811.58 20574.29 1513.15 o 3 1 -30 2363.42 2851.27 598.48 o 5 1 -30 6886.53 6628.49 818.68 o 7 1 -30 1630.19 941.31 441.04 o 9 1 -30 6692.22 5714.31 585.86 o 11 1 -30 19018.96 18877.63 1051.99 o 2 2 -30 1006.41 1417.16 558.96 o 4 2 -30 966.18 1089.69 592.84 o 6 2 -30 29.62 -446.04 592.84 o 8 2 -30 886.84 -25.61 438.67 o 10 2 -30 5718.12 5428.43 610.68 o 1 3 -30 9202.78 9632.20 982.42 o 3 3 -30 2830.62 3839.33 666.24 o 5 3 -30 7200.95 7486.69 920.31 o 7 3 -30 468.24 203.26 649.30 o 9 3 -30 4453.42 3365.06 767.87 o 11 3 -30 6470.79 5318.20 632.71 o -6 4 -30 2760.53 2512.50 852.56 o -4 4 -30 820.32 383.93 739.64 o -2 4 -30 379.36 67.75 615.42 o 0 4 -30 2319.46 2241.49 609.78 o 2 4 -30 6979.34 6498.63 863.85 o 4 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9 -29 426.51 -97.78 564.83 o -3 9 -29 233.34 406.71 520.08 o -1 9 -29 809.61 1403.60 526.95 o 1 9 -29 4337.20 4631.74 578.73 o 3 9 -29 380.20 546.65 452.07 o 5 9 -29 3039.65 3405.41 507.61 o 7 9 -29 8796.13 9175.33 752.55 o -4 10 -29 1946.29 1709.45 640.83 o -2 10 -29 1292.80 1839.98 714.23 o 0 10 -29 3416.37 3995.14 574.24 o 2 10 -29 1389.87 1218.07 502.99 o 4 10 -29 446.47 745.11 472.48 o 6 10 -29 2706.23 3275.93 526.59 o 8 10 -29 11632.84 9762.06 1134.86 o -3 11 -29 6151.73 5804.79 674.57 o -1 11 -29 14374.69 14932.59 916.09 o 1 11 -29 15787.00 15589.45 936.21 o 3 11 -29 52.96 -709.63 482.29 o 5 11 -29 155.87 -239.91 478.89 o 7 11 -29 9145.74 7311.66 948.54 o -2 12 -29 17166.95 15549.28 1411.52 o 0 12 -29 19366.51 19046.17 1077.94 o 2 12 -29 1241.70 389.17 524.71 o 4 12 -29 1034.46 947.63 521.86 o 2 0 -28 831.77 440.39 446.04 o 4 0 -28 1504.58 1027.59 513.79 o 6 0 -28 18368.81 16469.59 1276.01 o 8 0 -28 6436.11 6216.33 767.87 o 10 0 -28 6729.33 6250.20 829.97 o 12 0 -28 11531.14 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