#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:13 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180939 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201975.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_2201975_Fobs loop_ _publ_author_name 'Meij, Anna M. M.' 'Muller, Alfred' 'Roodt, Andreas' _publ_section_title ; trans-Dichlorobis(cyclohexyldiphenylphosphine)palladium(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m44 _journal_page_last m45 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.357 _cell_angle_gamma 90.000 _cell_length_a 9.7970 _cell_length_b 12.5520 _cell_length_c 14.0870 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7491 _cod_data_source_file fl6010Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.11 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4364.77 4570.23 56.91 o 4 0 0 3141.48 3476.61 77.27 o 6 0 0 1292.77 1487.21 42.84 o 8 0 0 2649.65 2774.13 69.57 o 10 0 0 125.86 154.62 43.39 o 12 0 0 814.10 728.89 83.58 o 1 1 0 19543.31 23257.32 320.29 o 2 1 0 3167.10 3715.74 27.21 o 3 1 0 160.18 194.17 10.30 o 4 1 0 1271.81 1400.87 27.01 o 5 1 0 602.38 617.62 22.68 o 6 1 0 83.81 86.33 13.94 o 7 1 0 1134.72 1150.33 31.90 o 8 1 0 1320.30 1332.55 38.18 o 9 1 0 753.02 694.22 58.26 o 10 1 0 119.07 130.27 32.11 o 11 1 0 684.53 620.42 50.23 o 12 1 0 1.95 -53.24 77.80 o 0 2 0 1539.02 1505.47 22.61 o 1 2 0 7615.97 7991.38 89.97 o 2 2 0 10260.42 11489.31 114.74 o 3 2 0 596.97 677.70 15.88 o 4 2 0 891.43 960.36 20.85 o 5 2 0 2901.81 3103.87 40.59 o 6 2 0 2163.45 2253.86 45.28 o 7 2 0 887.44 1032.61 31.55 o 8 2 0 245.34 270.33 22.50 o 9 2 0 58.25 69.22 28.74 o 10 2 0 688.09 677.37 98.93 o 11 2 0 0.18 7.90 35.64 o 12 2 0 199.73 153.70 43.45 o 1 3 0 8645.48 8628.53 130.15 o 2 3 0 7.34 25.15 6.54 o 3 3 0 13621.20 14524.00 266.00 o 4 3 0 968.02 1026.36 21.75 o 5 3 0 5889.23 6307.15 52.13 o 6 3 0 2.78 -1.62 12.91 o 7 3 0 1206.01 1319.43 32.65 o 8 3 0 172.55 231.08 21.97 o 9 3 0 439.95 482.92 30.38 o 10 3 0 1.43 -30.47 30.69 o 11 3 0 204.77 160.38 37.47 o 12 3 0 20.01 69.06 52.01 o 0 4 0 43.77 54.12 7.78 o 1 4 0 576.75 573.28 17.99 o 2 4 0 9211.24 9610.85 119.41 o 3 4 0 1566.22 1852.96 33.70 o 4 4 0 9689.76 9977.40 73.29 o 5 4 0 694.52 711.64 27.15 o 6 4 0 3243.91 3310.99 50.73 o 7 4 0 193.64 224.13 34.76 o 8 4 0 520.91 609.00 29.10 o 9 4 0 18.81 23.18 22.02 o 10 4 0 442.29 394.68 38.05 o 11 4 0 7.93 -17.76 38.35 o 12 4 0 76.41 2.10 44.91 o 1 5 0 3610.32 3368.44 68.46 o 2 5 0 211.58 278.90 26.05 o 3 5 0 2880.90 3158.57 48.33 o 4 5 0 2385.09 2551.12 38.85 o 5 5 0 3946.81 3907.94 44.34 o 6 5 0 273.42 258.83 27.11 o 7 5 0 1148.15 1103.68 32.24 o 8 5 0 311.12 309.71 23.31 o 9 5 0 420.95 451.71 29.32 o 10 5 0 81.34 84.71 86.50 o 11 5 0 154.13 96.74 39.18 o 12 5 0 10.38 142.90 73.55 o 0 6 0 2381.42 2373.93 42.96 o 1 6 0 111.30 122.86 11.77 o 2 6 0 3260.62 3118.64 42.28 o 3 6 0 539.35 549.14 25.48 o 4 6 0 3254.08 3589.13 96.57 o 5 6 0 299.49 306.00 19.92 o 6 6 0 319.02 341.52 21.86 o 7 6 0 438.93 403.09 24.38 o 8 6 0 492.71 443.51 28.59 o 9 6 0 351.10 294.08 26.88 o 10 6 0 342.73 372.87 39.40 o 11 6 0 0.00 30.40 40.72 o 12 6 0 206.39 186.08 49.15 o 1 7 0 6307.41 5830.78 57.59 o 2 7 0 239.43 279.87 20.15 o 3 7 0 1678.82 1673.04 36.26 o 4 7 0 742.35 739.29 30.86 o 5 7 0 546.32 526.63 33.81 o 6 7 0 25.43 17.92 16.38 o 7 7 0 202.04 226.04 22.32 o 8 7 0 652.70 581.57 31.62 o 9 7 0 529.75 449.04 30.62 o 10 7 0 44.66 61.79 39.40 o 11 7 0 417.22 483.47 67.89 o 0 8 0 11775.21 11653.80 159.64 o 1 8 0 8.40 11.47 13.13 o 2 8 0 2543.91 2590.45 55.89 o 3 8 0 172.46 190.14 20.87 o 4 8 0 224.67 226.59 21.67 o 5 8 0 20.34 44.34 18.67 o 6 8 0 584.76 530.67 29.22 o 7 8 0 48.26 33.76 20.77 o 8 8 0 562.37 526.15 31.16 o 9 8 0 1.72 -1.90 27.13 o 10 8 0 464.29 476.32 44.31 o 11 8 0 1.01 -35.11 46.73 o 1 9 0 5059.75 5001.33 73.41 o 2 9 0 5.42 -4.32 15.12 o 3 9 0 672.87 615.02 31.98 o 4 9 0 17.75 38.12 20.76 o 5 9 0 396.09 413.93 30.20 o 6 9 0 178.12 119.06 24.96 o 7 9 0 504.96 448.42 29.62 o 8 9 0 143.34 138.48 27.56 o 9 9 0 99.94 78.34 29.29 o 10 9 0 70.51 97.91 44.38 o 0 10 0 1236.82 1229.07 82.06 o 1 10 0 85.27 97.50 22.51 o 2 10 0 389.94 438.85 25.61 o 3 10 0 60.59 39.73 17.84 o 4 10 0 470.85 502.68 34.53 o 5 10 0 416.62 388.45 32.02 o 6 10 0 910.07 890.50 40.89 o 7 10 0 22.03 45.47 37.10 o 8 10 0 220.12 222.20 32.18 o 9 10 0 220.02 147.86 35.36 o 10 10 0 112.34 82.30 47.87 o 1 11 0 142.52 172.98 38.86 o 2 11 0 42.75 59.22 23.39 o 3 11 0 1542.58 1569.63 40.19 o 4 11 0 296.59 279.93 25.94 o 5 11 0 1134.32 1203.99 47.83 o 6 11 0 31.69 56.99 31.32 o 7 11 0 429.85 429.63 39.74 o 8 11 0 64.68 58.05 36.20 o 9 11 0 123.76 100.98 41.02 o 0 12 0 67.24 60.71 63.67 o 1 12 0 24.90 18.72 39.36 o 2 12 0 629.40 625.54 39.11 o 3 12 0 5.73 -3.19 22.61 o 4 12 0 1781.06 1769.19 47.52 o 5 12 0 0.52 -12.65 26.44 o 6 12 0 422.93 377.34 40.12 o 7 12 0 8.24 16.12 37.34 o 8 12 0 195.27 194.07 40.16 o 9 12 0 16.32 72.51 48.33 o 1 13 0 121.40 137.44 47.79 o 2 13 0 0.59 11.42 39.51 o 3 13 0 579.87 698.01 43.13 o 4 13 0 37.36 45.82 27.96 o 5 13 0 441.91 402.28 38.78 o 6 13 0 14.46 83.34 32.92 o 7 13 0 293.82 376.86 51.52 o 8 13 0 113.56 49.26 44.97 o 0 14 0 254.77 304.15 80.08 o 1 14 0 5.13 -28.69 48.23 o 2 14 0 516.12 615.68 62.44 o 3 14 0 70.55 75.39 34.24 o 4 14 0 106.59 113.29 36.08 o 5 14 0 123.28 120.86 37.16 o 6 14 0 152.34 155.55 37.17 o 7 14 0 29.74 -25.86 38.62 o 1 15 0 506.55 609.42 68.05 o 2 15 0 1.92 -4.45 53.58 o 3 15 0 92.73 37.02 54.91 o 4 15 0 35.31 55.00 41.12 o 5 15 0 41.50 56.44 44.28 o 0 16 0 529.86 569.40 104.32 o 1 16 0 4.80 40.27 60.57 o 2 16 0 247.40 210.22 66.38 o 3 16 0 6.99 73.00 64.20 o -13 0 1 352.69 275.96 75.98 o -11 0 1 383.23 390.85 59.27 o -9 0 1 486.30 429.90 53.34 o -7 0 1 168.59 210.17 27.36 o -5 0 1 2378.08 2768.64 49.03 o -3 0 1 8318.20 8717.25 86.58 o -1 0 1 30433.71 31496.06 459.12 o 1 0 1 2365.99 2207.60 22.41 o 3 0 1 246.35 282.17 16.81 o 5 0 1 642.24 744.65 30.22 o 7 0 1 3292.04 3395.92 65.72 o 9 0 1 1147.32 920.69 103.49 o 11 0 1 853.11 703.74 71.50 o -13 1 1 0.07 -50.69 50.69 o -12 1 1 358.96 421.34 46.32 o -11 1 1 0.39 -6.60 39.59 o -10 1 1 445.55 393.03 61.51 o -9 1 1 103.67 136.38 27.53 o -8 1 1 1547.34 1552.73 48.58 o -7 1 1 20.23 51.68 16.20 o -6 1 1 3244.81 3358.64 75.87 o -5 1 1 914.97 889.13 23.54 o -4 1 1 1864.51 1926.76 73.97 o -3 1 1 570.18 536.73 14.19 o -2 1 1 33897.55 37754.36 160.37 o -1 1 1 3998.34 3971.50 63.82 o 0 1 1 14467.79 13843.45 184.77 o 1 1 1 8190.67 8505.29 82.33 o 2 1 1 290.98 303.46 9.74 o 3 1 1 581.62 606.06 15.06 o 4 1 1 256.91 206.29 12.96 o 5 1 1 740.59 902.34 23.55 o 6 1 1 2388.85 2515.31 37.52 o 7 1 1 586.16 656.10 28.11 o 8 1 1 2410.22 2408.09 45.32 o 9 1 1 74.89 68.90 22.81 o 10 1 1 990.77 1045.15 42.13 o 11 1 1 13.15 -15.47 35.02 o -12 2 1 0.01 -40.80 42.79 o -11 2 1 304.16 316.78 38.86 o -10 2 1 325.81 269.74 33.63 o -9 2 1 1056.46 1058.17 39.90 o -8 2 1 1747.42 1914.36 44.31 o -7 2 1 1918.19 2039.58 50.50 o -6 2 1 1093.01 1181.83 32.86 o -5 2 1 2232.72 2248.53 32.99 o -4 2 1 2230.23 2356.17 30.77 o -3 2 1 10514.50 11623.92 68.72 o -2 2 1 4.02 9.39 4.14 o -1 2 1 14446.92 14547.69 199.26 o 0 2 1 342.97 395.85 8.35 o 1 2 1 548.69 507.26 11.50 o 2 2 1 2435.37 2819.28 27.10 o 3 2 1 4826.05 4942.52 37.18 o 4 2 1 1124.19 1077.54 21.69 o 5 2 1 3191.80 3412.69 38.60 o 6 2 1 134.08 163.63 15.84 o 7 2 1 1812.56 1883.79 37.96 o 8 2 1 489.11 502.77 28.68 o 9 2 1 509.87 569.20 32.38 o 10 2 1 16.19 15.23 26.41 o 11 2 1 510.79 470.61 42.67 o -12 3 1 66.74 54.80 43.70 o -11 3 1 0.55 58.36 37.54 o -10 3 1 434.47 471.17 38.61 o -9 3 1 112.15 116.11 23.14 o -8 3 1 1811.31 1835.87 42.63 o -7 3 1 45.37 49.19 15.31 o -6 3 1 3019.56 3247.44 58.89 o -5 3 1 314.18 334.49 17.44 o -4 3 1 9096.39 9759.98 132.73 o -3 3 1 2442.32 2684.45 76.59 o -2 3 1 5249.53 5109.25 32.68 o -1 3 1 2463.00 2449.30 38.57 o 0 3 1 898.49 989.87 14.63 o 1 3 1 1767.33 1833.29 17.60 o 2 3 1 1255.14 1202.21 36.54 o 3 3 1 1097.84 1135.88 38.30 o 4 3 1 4836.14 5097.33 59.99 o 5 3 1 6.21 6.51 11.31 o 6 3 1 1045.45 1040.48 28.13 o 7 3 1 688.61 736.29 28.01 o 8 3 1 195.80 214.11 21.65 o 9 3 1 95.32 76.85 23.11 o 10 3 1 489.62 514.81 35.06 o 11 3 1 59.01 58.01 36.54 o -12 4 1 13.89 -46.17 46.17 o -11 4 1 163.16 245.15 105.08 o -10 4 1 25.15 58.23 32.35 o -9 4 1 606.04 594.22 34.99 o -8 4 1 7.67 -5.65 18.27 o -7 4 1 3854.42 3927.87 49.39 o -6 4 1 137.96 177.93 16.12 o -5 4 1 5928.11 6126.50 74.49 o -4 4 1 336.63 410.95 22.74 o -3 4 1 8756.86 9015.46 64.71 o -2 4 1 158.68 193.60 13.02 o -1 4 1 1154.68 1363.55 22.86 o 0 4 1 145.30 150.09 9.56 o 1 4 1 5966.65 5864.69 57.69 o 2 4 1 1.78 4.21 10.54 o 3 4 1 15165.27 16245.29 92.91 o 4 4 1 423.59 490.04 18.59 o 5 4 1 5405.02 5586.16 74.15 o 6 4 1 0.85 1.02 13.60 o 7 4 1 864.81 890.98 30.00 o 8 4 1 107.55 109.25 20.90 o 9 4 1 1581.09 1631.16 42.96 o 10 4 1 0.62 -13.42 26.05 o 11 4 1 106.65 79.03 38.98 o -12 5 1 109.41 152.12 46.87 o -11 5 1 28.59 48.99 39.16 o -10 5 1 461.98 484.93 40.94 o -9 5 1 146.26 144.42 25.22 o -8 5 1 906.72 941.96 46.75 o -7 5 1 729.05 704.76 27.54 o -6 5 1 2129.19 2215.87 38.75 o -5 5 1 1055.53 999.89 28.59 o -4 5 1 10532.72 10705.11 79.13 o -3 5 1 114.68 140.46 12.50 o -2 5 1 265.98 220.93 14.42 o -1 5 1 3.15 2.40 9.94 o 0 5 1 88.70 78.33 9.07 o 1 5 1 245.64 249.89 13.36 o 2 5 1 10228.21 10343.13 71.70 o 3 5 1 511.70 536.23 20.37 o 4 5 1 6858.23 7081.75 109.82 o 5 5 1 28.37 29.01 12.46 o 6 5 1 766.66 708.24 25.52 o 7 5 1 609.02 624.10 38.24 o 8 5 1 1281.51 1330.90 37.10 o 9 5 1 17.89 22.49 23.42 o 10 5 1 271.10 261.31 36.86 o 11 5 1 38.69 -21.52 38.03 o -12 6 1 0.74 47.90 48.90 o -11 6 1 183.39 159.04 41.98 o -10 6 1 264.89 272.82 54.97 o -9 6 1 565.40 577.07 35.07 o -8 6 1 398.86 452.40 27.57 o -7 6 1 1710.38 1695.83 37.64 o -6 6 1 1698.26 1639.99 34.33 o -5 6 1 2019.41 2114.67 39.29 o -4 6 1 6.84 15.78 12.38 o -3 6 1 4854.94 5061.11 84.01 o -2 6 1 538.69 553.15 21.93 o -1 6 1 3528.24 3721.26 71.05 o 0 6 1 457.79 459.84 19.09 o 1 6 1 1424.69 1251.77 24.28 o 2 6 1 6.28 20.93 14.19 o 3 6 1 1046.43 930.81 39.36 o 4 6 1 1082.89 1135.49 48.53 o 5 6 1 87.81 99.47 15.59 o 6 6 1 586.10 611.14 26.47 o 7 6 1 326.74 300.39 21.97 o 8 6 1 332.64 286.16 24.23 o 9 6 1 749.09 686.62 34.33 o 10 6 1 5.66 -16.48 27.75 o 11 6 1 217.93 145.05 41.96 o -11 7 1 27.97 35.25 43.44 o -10 7 1 274.93 264.28 41.52 o -9 7 1 218.83 204.26 27.59 o -8 7 1 438.27 367.28 26.02 o -7 7 1 17.83 46.83 18.53 o -6 7 1 483.65 521.03 32.30 o -5 7 1 192.71 215.02 18.82 o -4 7 1 692.14 754.85 26.92 o -3 7 1 11.40 18.19 14.98 o -2 7 1 4614.27 4552.29 61.69 o -1 7 1 198.97 240.70 18.10 o 0 7 1 7127.02 6923.94 115.17 o 1 7 1 14.42 38.87 12.29 o 2 7 1 1064.75 1119.03 26.23 o 3 7 1 194.69 205.72 19.51 o 4 7 1 484.46 472.78 26.41 o 5 7 1 31.77 58.34 17.01 o 6 7 1 760.37 781.12 29.22 o 7 7 1 281.94 358.39 24.10 o 8 7 1 1527.97 1453.00 40.61 o 9 7 1 40.32 49.20 26.55 o 10 7 1 498.82 503.43 39.28 o 11 7 1 95.24 69.78 46.17 o -11 8 1 232.31 163.57 48.10 o -10 8 1 10.57 -13.22 40.07 o -9 8 1 311.02 245.88 30.09 o -8 8 1 38.93 37.22 31.67 o -7 8 1 378.28 339.72 25.17 o -6 8 1 7.71 -5.50 19.40 o -5 8 1 750.74 744.92 30.97 o -4 8 1 76.03 107.10 18.52 o -3 8 1 1609.73 1662.88 39.94 o -2 8 1 101.41 157.61 22.09 o -1 8 1 9070.54 8931.46 90.58 o 0 8 1 90.37 112.71 15.36 o 1 8 1 1529.52 1447.74 38.41 o 2 8 1 112.11 116.51 15.37 o 3 8 1 125.82 156.92 20.65 o 4 8 1 106.41 103.92 20.26 o 5 8 1 223.07 196.29 23.23 o 6 8 1 3.49 10.87 19.83 o 7 8 1 1194.44 1154.42 40.49 o 8 8 1 11.26 5.60 24.15 o 9 8 1 556.91 453.27 32.62 o 10 8 1 0.07 8.45 33.21 o 11 8 1 663.52 599.80 76.21 o -11 9 1 38.42 32.31 51.47 o -10 9 1 104.49 80.76 43.48 o -9 9 1 131.01 59.49 37.80 o -8 9 1 234.39 268.15 28.28 o -7 9 1 20.36 -18.33 23.68 o -6 9 1 1232.82 1217.99 60.80 o -5 9 1 268.26 263.41 25.37 o -4 9 1 484.94 476.48 30.81 o -3 9 1 14.00 15.21 19.20 o -2 9 1 3846.47 3956.49 49.75 o -1 9 1 13.98 18.99 17.00 o 0 9 1 4048.30 4047.21 74.18 o 1 9 1 7.61 7.05 15.59 o 2 9 1 1329.42 1364.05 32.82 o 3 9 1 343.28 328.99 21.79 o 4 9 1 34.69 61.57 21.68 o 5 9 1 343.47 329.01 27.94 o 6 9 1 868.87 888.69 39.03 o 7 9 1 286.56 279.56 28.10 o 8 9 1 426.83 466.63 37.41 o 9 9 1 18.91 -1.04 29.62 o 10 9 1 480.63 368.05 40.30 o -10 10 1 77.96 80.05 46.82 o -9 10 1 208.32 168.44 42.70 o -8 10 1 107.65 142.26 30.09 o -7 10 1 495.59 584.86 39.32 o -6 10 1 163.32 114.80 27.35 o -5 10 1 886.38 917.59 43.74 o -4 10 1 309.80 340.93 29.65 o -3 10 1 726.11 779.20 42.39 o -2 10 1 121.31 140.02 22.05 o -1 10 1 551.87 553.09 32.28 o 0 10 1 226.04 213.87 39.65 o 1 10 1 1091.58 1095.16 41.80 o 2 10 1 4.30 5.24 17.54 o 3 10 1 398.78 448.45 27.12 o 4 10 1 661.59 674.10 73.09 o 5 10 1 809.68 824.79 43.09 o 6 10 1 35.23 20.92 28.01 o 7 10 1 284.40 255.44 30.43 o 8 10 1 375.31 360.81 35.65 o 9 10 1 134.80 131.02 36.44 o 10 10 1 12.63 -18.06 43.09 o -9 11 1 61.58 -23.64 49.70 o -8 11 1 468.58 409.03 37.84 o -7 11 1 1.18 -1.82 31.75 o -6 11 1 643.58 560.49 40.81 o -5 11 1 120.29 131.15 29.86 o -4 11 1 789.94 891.30 49.43 o -3 11 1 294.33 326.69 25.88 o -2 11 1 307.41 277.98 27.28 o -1 11 1 30.20 31.89 23.18 o 0 11 1 114.71 86.27 44.56 o 1 11 1 352.16 359.88 46.53 o 2 11 1 617.06 646.51 30.57 o 3 11 1 176.23 178.32 22.91 o 4 11 1 1568.88 1591.35 42.21 o 5 11 1 6.28 -31.82 31.82 o 6 11 1 456.85 450.92 41.36 o 7 11 1 81.06 49.28 31.29 o 8 11 1 44.43 9.72 38.76 o 9 11 1 20.04 -26.69 39.77 o -9 12 1 338.75 242.22 108.24 o -8 12 1 3.45 -15.34 38.53 o -7 12 1 394.54 412.49 42.70 o -6 12 1 7.08 20.42 48.55 o -5 12 1 1020.85 1113.36 55.51 o -4 12 1 24.52 14.85 24.27 o -3 12 1 711.49 719.67 39.57 o -2 12 1 32.75 62.47 25.87 o -1 12 1 68.82 83.09 39.78 o 0 12 1 16.81 8.15 43.97 o 1 12 1 468.08 480.44 51.51 o 2 12 1 6.83 14.87 29.31 o 3 12 1 1665.05 1774.54 45.87 o 4 12 1 22.33 6.46 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