#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/30/2203018.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_2203018_Fobs loop_ _publ_author_name 'Sui-Seng, Christine' 'B\'elanger-Gari\'epy, Francine' 'Zargarian, Davit' _publ_section_title ; trans-Di-\m-chloro-bis[chloro(triphenylphosphine)palladium] benzene disolvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m618 _journal_page_last m619 _journal_volume 59 _journal_year 2003 _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 109.743 _cell_angle_gamma 90.000 _cell_length_a 9.6895 _cell_length_b 18.9619 _cell_length_c 12.8905 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8071 _[local]_cod_data_source_file ya6169Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' susen1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.78 _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 69582.39 79327.53 1040.09 o 2 0 0 24684.79 32377.98 722.59 o 3 0 0 3637.02 4347.86 114.05 o 4 0 0 160.47 195.73 11.93 o 5 0 0 256.65 258.68 38.24 o 6 0 0 2907.31 3076.03 70.63 o 7 0 0 2987.41 3126.46 107.69 o 8 0 0 2415.60 2449.10 75.90 o 9 0 0 582.08 551.57 40.90 o 10 0 0 331.09 287.15 27.85 o 11 0 0 362.99 355.75 28.55 o 1 1 0 2148.27 2824.70 52.68 o 2 1 0 3736.08 4556.57 67.05 o 3 1 0 735.36 845.56 17.99 o 4 1 0 965.49 951.05 14.93 o 5 1 0 10966.29 12821.30 122.77 o 6 1 0 5202.79 5829.43 91.82 o 7 1 0 1659.36 1638.52 42.53 o 8 1 0 65.70 65.96 15.77 o 9 1 0 25.63 34.61 13.59 o 10 1 0 0.43 5.18 10.85 o 11 1 0 39.18 55.78 13.66 o 0 2 0 3741.35 4073.67 90.45 o 1 2 0 7383.54 8438.49 203.70 o 2 2 0 2879.34 3532.33 44.70 o 3 2 0 1575.90 1935.71 38.14 o 4 2 0 5147.85 5899.51 273.92 o 5 2 0 3600.16 4325.89 58.97 o 6 2 0 4463.67 5119.64 103.74 o 7 2 0 2741.42 2862.05 60.64 o 8 2 0 890.71 778.65 31.15 o 9 2 0 581.87 501.70 26.42 o 10 2 0 26.36 22.04 11.66 o 11 2 0 12.92 18.82 12.04 o 1 3 0 3568.49 4005.41 105.83 o 2 3 0 15337.56 17882.34 258.44 o 3 3 0 17706.40 21171.45 329.21 o 4 3 0 11814.69 13597.97 95.10 o 5 3 0 14665.23 16953.20 100.64 o 6 3 0 5054.29 5608.20 217.51 o 7 3 0 4075.03 4074.48 59.96 o 8 3 0 403.32 319.54 22.53 o 9 3 0 114.46 102.80 15.00 o 10 3 0 138.90 120.17 15.58 o 11 3 0 690.53 724.30 29.28 o 0 4 0 42706.52 41336.48 641.87 o 1 4 0 145.97 122.67 5.76 o 2 4 0 83.96 86.81 6.15 o 3 4 0 4099.61 4731.29 79.71 o 4 4 0 4669.29 5437.79 130.20 o 5 4 0 1371.89 1388.14 55.75 o 6 4 0 9.31 19.51 9.83 o 7 4 0 15.03 20.25 15.34 o 8 4 0 493.19 507.05 26.07 o 9 4 0 788.78 742.09 30.37 o 10 4 0 127.19 118.03 14.40 o 11 4 0 286.42 318.55 34.87 o 1 5 0 4197.11 4553.75 79.68 o 2 5 0 3324.95 3612.93 97.71 o 3 5 0 5646.00 5952.90 74.99 o 4 5 0 14059.57 16093.19 442.59 o 5 5 0 995.06 1089.61 38.35 o 6 5 0 14.40 28.63 10.65 o 7 5 0 10.34 17.05 13.91 o 8 5 0 11.54 6.48 13.02 o 9 5 0 614.71 592.05 26.32 o 10 5 0 939.64 966.88 28.80 o 11 5 0 889.44 870.82 45.75 o 0 6 0 2008.58 1918.69 53.90 o 1 6 0 1986.70 1914.36 26.87 o 2 6 0 26883.25 29027.48 468.00 o 3 6 0 7548.75 8392.70 168.02 o 4 6 0 745.85 988.34 26.50 o 5 6 0 1834.05 1857.94 41.83 o 6 6 0 2838.68 2854.61 51.67 o 7 6 0 1414.52 1366.14 38.23 o 8 6 0 3479.49 3424.13 75.60 o 9 6 0 4444.95 4518.75 60.89 o 10 6 0 1614.71 1559.44 41.83 o 1 7 0 1605.85 1623.90 26.29 o 2 7 0 1341.20 1464.56 40.63 o 3 7 0 1392.86 1397.82 42.94 o 4 7 0 1652.57 1789.64 100.79 o 5 7 0 84.24 69.55 11.29 o 6 7 0 889.03 781.60 29.78 o 7 7 0 1129.81 1045.82 34.63 o 8 7 0 218.58 200.79 18.82 o 9 7 0 47.74 58.36 12.51 o 10 7 0 108.58 121.78 13.96 o 0 8 0 179.50 273.33 13.02 o 1 8 0 1034.74 847.30 44.32 o 2 8 0 356.90 343.49 11.86 o 3 8 0 476.33 421.03 22.39 o 4 8 0 8.12 17.05 8.24 o 5 8 0 1.85 -0.46 9.36 o 6 8 0 1210.73 1039.74 33.58 o 7 8 0 4195.08 4019.86 75.89 o 8 8 0 2825.88 2728.77 49.64 o 9 8 0 1836.49 1809.95 37.24 o 10 8 0 1177.65 1140.85 28.41 o 1 9 0 147.82 142.52 8.84 o 2 9 0 3117.00 2986.58 48.56 o 3 9 0 5575.67 5153.50 250.73 o 4 9 0 10238.71 10545.71 93.35 o 5 9 0 5956.46 5574.88 71.36 o 6 9 0 1234.85 1138.00 31.36 o 7 9 0 824.69 781.51 29.18 o 8 9 0 19.98 18.99 11.98 o 9 9 0 309.36 295.64 18.92 o 10 9 0 582.57 639.54 20.84 o 0 10 0 408.14 376.98 51.05 o 1 10 0 736.13 810.61 19.65 o 2 10 0 186.18 187.14 12.16 o 3 10 0 72.97 65.56 8.96 o 4 10 0 2286.45 2163.53 82.09 o 5 10 0 1364.55 1129.93 49.70 o 6 10 0 470.16 413.96 22.27 o 7 10 0 62.43 76.68 14.48 o 8 10 0 372.15 372.30 20.48 o 9 10 0 88.15 75.19 13.46 o 10 10 0 6.53 6.55 9.20 o 1 11 0 5688.82 6188.40 163.61 o 2 11 0 2607.30 2392.36 35.70 o 3 11 0 37.88 49.96 10.60 o 4 11 0 2441.19 2132.85 67.16 o 5 11 0 4056.90 3929.11 66.89 o 6 11 0 4121.46 3949.36 55.51 o 7 11 0 993.40 924.86 28.82 o 8 11 0 32.89 38.84 12.38 o 9 11 0 2.24 15.98 10.36 o 0 12 0 13049.12 12591.08 677.24 o 1 12 0 8357.50 7888.60 286.09 o 2 12 0 272.98 250.55 16.09 o 3 12 0 8.42 13.87 11.98 o 4 12 0 103.03 90.22 16.59 o 5 12 0 272.81 252.39 20.90 o 6 12 0 3410.16 3283.27 53.64 o 7 12 0 3771.48 3630.34 49.83 o 8 12 0 1645.66 1595.47 44.91 o 9 12 0 709.82 717.64 24.30 o 1 13 0 510.58 429.95 21.71 o 2 13 0 742.61 642.28 25.24 o 3 13 0 33.01 37.05 14.17 o 4 13 0 54.95 51.67 15.68 o 5 13 0 52.73 49.77 15.37 o 6 13 0 338.69 310.80 21.17 o 7 13 0 632.09 669.11 26.38 o 8 13 0 805.96 802.73 24.84 o 9 13 0 581.60 603.94 24.13 o 0 14 0 11322.57 11634.47 147.77 o 1 14 0 13069.03 13629.32 497.46 o 2 14 0 10291.35 9660.17 322.12 o 3 14 0 2661.31 2594.67 47.90 o 4 14 0 991.02 946.87 32.80 o 5 14 0 10.43 17.02 14.59 o 6 14 0 568.83 586.90 26.34 o 7 14 0 947.75 942.85 29.38 o 8 14 0 808.68 812.04 25.06 o 9 14 0 948.37 1023.37 44.14 o 1 15 0 4058.69 3934.12 66.37 o 2 15 0 8840.25 9260.08 129.13 o 3 15 0 5652.41 5926.65 71.40 o 4 15 0 8019.74 8014.08 122.66 o 5 15 0 3755.08 3524.24 157.22 o 6 15 0 878.55 874.37 30.11 o 7 15 0 169.28 165.37 16.03 o 8 15 0 5.38 1.64 9.22 o 0 16 0 129.39 117.85 29.48 o 1 16 0 61.89 79.51 18.60 o 2 16 0 81.02 90.16 18.59 o 3 16 0 71.86 74.99 17.86 o 4 16 0 244.71 214.87 19.73 o 5 16 0 215.16 212.50 19.55 o 6 16 0 20.64 19.57 12.88 o 7 16 0 22.68 42.17 11.42 o 8 16 0 10.01 16.33 11.49 o 1 17 0 63.88 69.44 16.15 o 2 17 0 3781.63 3775.96 110.97 o 3 17 0 11264.56 12065.66 234.89 o 4 17 0 6407.77 6667.79 76.55 o 5 17 0 2939.19 3002.91 49.48 o 6 17 0 768.67 784.84 31.24 o 7 17 0 363.15 360.61 20.00 o 0 18 0 4129.35 4040.46 95.73 o 1 18 0 4558.72 4722.49 175.22 o 2 18 0 5672.43 5919.69 81.18 o 3 18 0 2039.07 2238.86 50.35 o 4 18 0 6.99 18.85 14.00 o 5 18 0 31.78 36.53 13.44 o 6 18 0 103.88 103.13 15.70 o 7 18 0 441.81 420.07 19.73 o 1 19 0 623.99 556.86 32.76 o 2 19 0 1125.64 1156.27 37.87 o 3 19 0 691.85 699.24 30.67 o 4 19 0 28.83 34.20 14.14 o 5 19 0 49.93 57.18 13.75 o 6 19 0 7.89 1.10 10.65 o 0 20 0 3445.73 3805.61 102.32 o 1 20 0 2423.62 2468.31 97.61 o 2 20 0 1728.64 1819.95 51.24 o 3 20 0 709.54 741.39 32.20 o 4 20 0 41.45 48.81 14.56 o 5 20 0 88.73 96.39 13.62 o 1 21 0 5.54 3.62 15.10 o 2 21 0 484.48 491.00 26.10 o 3 21 0 705.38 708.05 30.02 o 4 21 0 750.92 800.29 27.24 o 0 22 0 13.04 10.67 19.79 o 1 22 0 19.21 26.99 16.47 o 2 22 0 415.27 435.58 29.36 o 3 22 0 49.68 51.73 14.88 o 1 23 0 537.36 536.87 42.80 o -11 1 1 698.36 666.99 37.60 o -10 1 1 334.03 325.94 21.34 o -9 1 1 815.30 713.11 30.35 o -8 1 1 153.78 135.07 19.53 o -7 1 1 513.26 535.07 26.42 o -6 1 1 325.85 338.49 25.12 o -5 1 1 33.44 34.33 5.96 o -4 1 1 3820.63 4553.47 83.61 o -3 1 1 4351.41 5010.79 71.29 o -2 1 1 18544.61 22190.38 396.60 o -1 1 1 23629.16 23474.50 302.81 o 0 1 1 27274.55 28322.94 253.30 o 1 1 1 21280.64 27864.53 501.63 o 2 1 1 8096.15 11033.65 187.03 o 3 1 1 999.58 1489.02 25.47 o 4 1 1 1480.89 1602.81 69.45 o 5 1 1 8523.74 9563.68 149.81 o 6 1 1 11366.04 12441.61 138.71 o 7 1 1 13137.55 13316.24 148.17 o 8 1 1 3158.16 2922.55 56.73 o 9 1 1 527.40 513.30 26.81 o 10 1 1 569.26 533.51 23.21 o -11 2 1 40.79 57.55 15.08 o -10 2 1 5.39 2.52 11.60 o -9 2 1 537.69 487.74 25.31 o -8 2 1 90.32 118.80 16.63 o -7 2 1 1807.82 1769.17 52.07 o -6 2 1 8361.03 9418.51 247.21 o -5 2 1 6581.51 7569.91 126.71 o -4 2 1 4479.59 5359.67 96.58 o -3 2 1 2544.29 2890.80 55.12 o -2 2 1 30080.47 36298.29 538.49 o -1 2 1 11213.73 11327.11 157.92 o 0 2 1 20416.88 20965.02 175.95 o 1 2 1 24395.16 28753.29 167.95 o 2 2 1 30947.59 39278.62 732.50 o 3 2 1 11489.93 14145.15 176.14 o 4 2 1 10627.18 12079.06 254.09 o 5 2 1 11983.73 13621.93 607.89 o 6 2 1 3162.71 3319.10 59.47 o 7 2 1 59.60 78.62 14.81 o 8 2 1 1067.22 962.88 33.01 o 9 2 1 226.06 196.49 18.52 o 10 2 1 378.31 362.69 19.76 o -11 3 1 0.39 -3.25 12.89 o -10 3 1 169.81 172.07 21.65 o -9 3 1 303.57 293.59 22.89 o -8 3 1 3.36 4.56 14.34 o -7 3 1 68.64 108.84 21.11 o -6 3 1 1585.91 1614.27 44.47 o -5 3 1 1274.41 1187.84 34.09 o -4 3 1 7454.76 8140.03 290.16 o -3 3 1 404.04 508.42 14.09 o -2 3 1 111.94 164.74 7.89 o -1 3 1 1537.00 1642.74 20.37 o 0 3 1 1510.83 1633.11 46.91 o 1 3 1 30691.33 35306.69 359.31 o 2 3 1 4549.99 5699.10 87.00 o 3 3 1 38.16 57.03 6.80 o 4 3 1 3896.47 5034.25 153.08 o 5 3 1 2899.28 3339.68 40.90 o 6 3 1 74.71 76.30 13.09 o 7 3 1 751.60 723.21 28.55 o 8 3 1 220.70 248.27 19.27 o 9 3 1 210.76 188.53 17.06 o 10 3 1 309.96 325.54 18.95 o -11 4 1 492.89 475.90 26.84 o -10 4 1 127.09 117.86 16.55 o -9 4 1 147.00 128.06 17.63 o -8 4 1 1637.90 1424.01 85.23 o -7 4 1 3083.89 3217.41 63.71 o -6 4 1 3290.91 3272.74 45.56 o -5 4 1 10910.53 11441.92 441.17 o -4 4 1 29621.79 33194.52 912.65 o -3 4 1 6421.41 6864.43 136.13 o -2 4 1 2033.32 2342.44 68.07 o -1 4 1 34.92 95.15 17.44 o 0 4 1 20873.17 20887.13 350.34 o 1 4 1 1679.26 1736.48 36.78 o 2 4 1 29924.10 35243.79 328.85 o 3 4 1 27745.42 32464.24 348.76 o 4 4 1 14236.13 16520.89 248.99 o 5 4 1 878.01 948.33 27.86 o 6 4 1 236.63 255.60 17.34 o 7 4 1 3.73 9.16 12.45 o 8 4 1 158.50 165.90 17.01 o 9 4 1 851.88 809.89 26.24 o 10 4 1 1932.52 1905.88 39.85 o -11 5 1 305.05 313.73 27.52 o -10 5 1 1074.63 962.38 33.19 o -9 5 1 4144.46 3692.12 218.86 o -8 5 1 1387.09 1229.31 37.08 o -7 5 1 85.72 117.69 18.12 o -6 5 1 379.90 440.84 21.54 o -5 5 1 2594.58 2917.81 48.89 o -4 5 1 10230.50 11013.81 476.22 o -3 5 1 16995.65 17665.15 413.46 o -2 5 1 10243.98 10741.80 196.95 o -1 5 1 17678.37 17626.30 256.60 o 0 5 1 2863.73 2770.34 55.79 o 1 5 1 1050.60 928.32 29.03 o 2 5 1 59.65 121.45 10.83 o 3 5 1 129.67 152.67 8.84 o 4 5 1 1342.84 1355.19 54.25 o 5 5 1 2374.63 2476.18 50.59 o 6 5 1 1504.25 1559.11 50.21 o 7 5 1 4414.13 4297.00 62.01 o 8 5 1 2140.67 2123.78 45.41 o 9 5 1 1971.72 1983.65 40.43 o 10 5 1 1062.62 996.46 26.70 o -11 6 1 23.74 28.57 13.87 o -10 6 1 144.05 119.11 16.44 o -9 6 1 219.11 214.19 19.75 o -8 6 1 36.90 42.77 15.35 o -7 6 1 648.09 633.59 31.37 o -6 6 1 168.35 155.54 16.45 o -5 6 1 680.25 672.59 20.12 o -4 6 1 1584.21 1556.27 68.73 o -3 6 1 1336.73 1323.84 32.47 o -2 6 1 78.56 85.41 5.52 o -1 6 1 4782.39 5128.31 194.12 o 0 6 1 2105.40 2339.22 26.46 o 1 6 1 2130.95 2377.88 52.24 o 2 6 1 68.42 119.02 14.73 o 3 6 1 1153.26 1188.67 48.99 o 4 6 1 167.01 205.94 13.29 o 5 6 1 46.08 77.94 11.64 o 6 6 1 176.66 196.70 24.49 o 7 6 1 427.48 396.68 24.53 o 8 6 1 36.27 22.76 12.86 o 9 6 1 495.21 492.30 23.22 o 10 6 1 89.30 93.93 12.45 o -11 7 1 1610.24 1668.16 65.68 o -10 7 1 3780.09 4024.04 99.96 o -9 7 1 7246.82 7002.91 80.97 o -8 7 1 6562.20 6405.24 81.81 o -7 7 1 2545.05 2420.26 52.57 o -6 7 1 1487.83 1515.80 39.99 o -5 7 1 223.58 339.58 22.45 o -4 7 1 778.72 726.47 36.67 o -3 7 1 6950.76 6433.80 77.07 o -2 7 1 8573.53 8677.93 151.20 o -1 7 1 9230.77 9272.32 244.51 o 0 7 1 12491.68 12354.38 224.82 o 1 7 1 4627.94 4704.41 113.76 o 2 7 1 6867.02 8100.88 99.91 o 3 7 1 578.20 739.50 30.77 o 4 7 1 947.45 891.55 24.50 o 5 7 1 814.21 773.00 25.16 o 6 7 1 394.82 471.08 25.43 o 7 7 1 642.99 614.90 28.24 o 8 7 1 1318.89 1298.65 35.43 o 9 7 1 793.86 785.92 25.81 o 10 7 1 70.04 82.07 11.09 o -10 8 1 731.70 820.90 28.64 o -9 8 1 205.34 169.83 18.53 o -8 8 1 1548.01 1440.95 41.27 o -7 8 1 2152.50 2174.14 43.69 o -6 8 1 2640.54 2392.02 49.46 o -5 8 1 5248.46 5436.65 92.26 o -4 8 1 8982.26 9615.01 334.04 o -3 8 1 899.19 725.55 17.19 o -2 8 1 82.92 78.07 6.76 o -1 8 1 3366.90 3492.03 144.80 o 0 8 1 70.07 83.63 6.09 o 1 8 1 157.31 187.69 8.86 o 2 8 1 3791.12 3941.06 48.88 o 3 8 1 3374.89 3645.43 69.10 o 4 8 1 1590.80 1529.61 32.27 o 5 8 1 83.36 89.59 13.52 o 6 8 1 7.72 4.12 13.15 o 7 8 1 765.47 745.22 29.94 o 8 8 1 142.26 103.59 15.49 o 9 8 1 407.51 406.04 20.08 o 10 8 1 1023.82 1024.10 23.89 o -10 9 1 56.09 53.86 12.41 o -9 9 1 20.84 24.26 13.22 o -8 9 1 568.38 449.15 30.55 o -7 9 1 1161.36 1032.54 34.92 o -6 9 1 16.56 21.59 13.20 o -5 9 1 3236.38 3193.23 73.13 o -4 9 1 1777.37 1771.01 34.74 o -3 9 1 580.49 559.72 20.16 o -2 9 1 2187.61 2114.37 62.69 o -1 9 1 1566.10 1348.00 78.80 o 0 9 1 211.08 147.19 10.06 o 1 9 1 1179.27 1374.85 23.91 o 2 9 1 3418.25 3640.35 59.08 o 3 9 1 9.83 24.44 7.62 o 4 9 1 389.52 306.83 18.18 o 5 9 1 208.46 195.78 17.53 o 6 9 1 1430.54 1399.67 34.09 o 7 9 1 816.38 795.75 28.35 o 8 9 1 506.74 472.45 23.57 o 9 9 1 141.92 140.53 14.20 o 10 9 1 158.65 174.41 14.77 o -10 10 1 16.30 17.73 10.53 o -9 10 1 63.57 62.90 14.09 o -8 10 1 1390.98 1194.08 60.54 o -7 10 1 6235.44 5968.96 72.80 o -6 10 1 12542.76 12420.98 163.76 o -5 10 1 12158.07 11729.59 404.94 o -4 10 1 4654.25 4574.60 86.94 o -3 10 1 3611.84 3232.36 115.72 o -2 10 1 255.75 256.96 13.77 o -1 10 1 240.03 248.44 12.02 o 0 10 1 2407.54 2067.81 86.75 o 1 10 1 5904.88 5839.60 122.18 o 2 10 1 7707.74 7502.17 74.46 o 3 10 1 1368.89 1392.46 31.14 o 4 10 1 1263.04 1186.73 54.01 o 5 10 1 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