#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:46:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181093 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217308.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_2217308_Fobs loop_ _publ_author_name 'Maris, Thierry' _publ_section_title ; Pentane-1,5-diammonium tetrachloridopalladate(II) ; _journal_coeditor_code SJ2439 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m208 _journal_volume 64 _journal_year 2008 _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 98.279 _cell_angle_gamma 90.000 _cell_length_a 8.0910 _cell_length_b 7.2760 _cell_length_c 20.8430 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7710 _cod_data_source_file sj2439Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2C5PdCl4 NH3-(CH2)5-NH3 PdCl4 Mesure au Molybdene' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.88 _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 0 155.84 171.06 0.88 o 2 0 0 41296.80 37093.70 14.41 o 3 0 0 4023.08 4288.83 4.51 o 4 0 0 42985.36 48254.47 14.70 o 5 0 0 5718.94 5915.79 5.36 o 6 0 0 10913.09 10015.33 7.41 o 7 0 0 980.44 883.36 2.23 o 8 0 0 3290.09 3563.10 4.07 o 9 0 0 340.68 361.88 1.30 o 10 0 0 11894.36 12429.51 7.76 o 1 1 0 20.80 24.85 0.23 o 2 1 0 5279.77 5031.16 3.65 o 3 1 0 337.12 336.37 0.92 o 4 1 0 2484.41 2647.37 2.51 o 5 1 0 380.08 368.72 0.98 o 6 1 0 3128.96 2691.59 2.81 o 7 1 0 127.07 127.02 0.56 o 8 1 0 769.28 695.91 1.39 o 9 1 0 210.97 221.68 0.73 o 10 1 0 43.14 44.99 0.33 o 0 2 0 83588.96 85785.81 20.51 o 1 2 0 7.89 6.90 0.14 o 2 2 0 96643.97 102681.81 15.59 o 3 2 0 1277.98 1204.34 1.80 o 4 2 0 15594.55 15700.19 6.27 o 5 2 0 4390.44 4407.70 3.33 o 6 2 0 6137.10 6353.14 3.93 o 7 2 0 1588.16 1814.84 2.01 o 8 2 0 11585.53 9848.86 5.40 o 9 2 0 98.25 98.15 0.50 o 10 2 0 2323.10 2146.62 2.43 o 1 3 0 44.53 49.67 0.34 o 2 3 0 239.90 232.01 0.78 o 3 3 0 27.14 27.79 0.26 o 4 3 0 6059.24 6258.20 3.91 o 5 3 0 22.59 23.38 0.24 o 6 3 0 1147.58 1190.54 1.71 o 7 3 0 502.87 500.17 1.13 o 8 3 0 538.46 585.83 1.16 o 9 3 0 47.02 45.30 0.35 o 0 4 0 68014.10 74444.02 18.50 o 1 4 0 52.95 49.49 0.37 o 2 4 0 13637.95 13365.85 5.86 o 3 4 0 878.87 857.86 1.49 o 4 4 0 14280.07 15211.43 6.00 o 5 4 0 1372.62 1420.26 1.87 o 6 4 0 6608.71 6558.82 4.09 o 7 4 0 312.96 270.69 0.89 o 8 4 0 2482.98 2153.39 2.51 o 9 4 0 100.53 113.73 0.50 o 1 5 0 81.17 75.66 0.45 o 2 5 0 1262.98 1462.07 1.79 o 3 5 0 108.73 100.35 0.52 o 4 5 0 5.92 5.65 0.12 o 5 5 0 149.26 140.24 0.62 o 6 5 0 587.91 628.29 1.22 o 7 5 0 33.64 36.32 0.29 o 8 5 0 27.53 24.17 0.27 o 0 6 0 10067.15 8902.75 7.11 o 1 6 0 25.08 24.90 0.25 o 2 6 0 10905.12 10110.37 5.24 o 3 6 0 28.16 27.75 0.27 o 4 6 0 4879.63 5395.21 3.51 o 5 6 0 427.22 497.25 1.04 o 6 6 0 2286.57 2185.79 2.39 o 7 6 0 124.72 123.95 0.56 o 8 6 0 3910.58 4071.37 3.14 o 1 7 0 1.75 1.71 0.07 o 2 7 0 76.48 70.60 0.44 o 3 7 0 66.09 66.62 0.41 o 4 7 0 608.76 698.09 1.24 o 5 7 0 15.44 15.37 0.20 o 6 7 0 1.25 1.29 0.06 o 0 8 0 3345.22 3748.27 4.10 o 1 8 0 68.33 68.93 0.42 o 2 8 0 3393.75 3602.47 2.92 o 3 8 0 8.44 8.19 0.15 o 4 8 0 1636.69 1557.86 2.03 o 5 8 0 9.92 8.83 0.16 o 1 9 0 36.63 31.91 0.30 o 2 9 0 27.00 27.04 0.26 o 3 9 0 2.88 3.01 0.09 o -10 1 1 68.71 78.42 0.60 o -9 1 1 5438.00 4908.92 5.25 o -8 1 1 115.77 114.25 0.76 o -7 1 1 3669.10 3965.48 4.31 o -6 1 1 510.52 554.59 1.60 o -5 1 1 8413.22 7699.41 6.51 o -4 1 1 759.59 771.02 1.95 o -3 1 1 22340.05 25564.61 10.61 o -2 1 1 2.99 3.14 0.12 o -1 1 1 18347.85 17578.70 9.61 o 0 1 1 4.18 4.17 0.14 o 1 1 1 47566.59 50842.18 15.47 o 2 1 1 2053.25 2053.29 3.21 o 3 1 1 10587.99 9560.48 7.30 o 4 1 1 2125.18 2270.45 3.26 o 5 1 1 16029.92 16848.91 8.97 o 6 1 1 513.26 566.88 1.60 o 7 1 1 8776.07 7616.05 6.65 o 8 1 1 88.65 85.57 0.66 o 9 1 1 7971.68 8163.49 6.33 o 10 1 1 8.74 8.39 0.21 o -10 2 1 107.57 121.98 0.74 o -9 2 1 182.24 183.98 0.95 o -8 2 1 76.64 85.29 0.62 o -7 2 1 110.19 131.58 0.74 o -6 2 1 107.35 118.13 0.74 o -5 2 1 34.44 33.15 0.42 o -4 2 1 123.74 132.18 0.80 o -3 2 1 16.49 18.88 0.28 o -2 2 1 331.22 358.74 1.30 o -1 2 1 3774.14 3907.98 4.35 o 0 2 1 376.18 342.94 1.38 o 1 2 1 951.16 1042.16 2.19 o 2 2 1 695.92 678.18 1.88 o 3 2 1 1493.95 1439.26 2.74 o 4 2 1 198.00 226.14 1.00 o 5 2 1 15.33 16.37 0.28 o 6 2 1 1.77 1.76 0.09 o 7 2 1 0.83 0.85 0.06 o 8 2 1 56.86 55.01 0.53 o 9 2 1 99.78 99.52 0.71 o 10 2 1 60.53 49.40 0.56 o -9 3 1 2438.74 2358.56 3.50 o -8 3 1 10.10 11.69 0.23 o -7 3 1 7844.06 7863.58 6.28 o -6 3 1 591.53 486.94 1.73 o -5 3 1 1819.44 1556.20 3.02 o -4 3 1 155.89 181.43 0.88 o -3 3 1 27931.37 23815.90 11.86 o -2 3 1 26.91 28.15 0.37 o -1 3 1 15290.75 16672.64 8.77 o 0 3 1 61.08 55.12 0.56 o 1 3 1 20813.71 17105.31 10.23 o 2 3 1 1412.05 1355.73 2.67 o 3 3 1 16298.89 16054.69 9.05 o 4 3 1 409.68 413.20 1.44 o 5 3 1 4096.61 4541.30 4.54 o 6 3 1 919.01 816.28 2.15 o 7 3 1 12235.52 12820.80 7.84 o 8 3 1 56.46 66.22 0.54 o 9 3 1 4012.82 3951.55 4.49 o -9 4 1 252.92 240.61 1.12 o -8 4 1 526.16 468.48 1.63 o -7 4 1 21.44 23.71 0.33 o -6 4 1 98.34 121.42 0.71 o -5 4 1 7.66 7.49 0.20 o -4 4 1 147.57 155.42 0.86 o -3 4 1 3138.82 2830.92 3.99 o -2 4 1 186.15 205.04 0.98 o -1 4 1 767.14 828.26 1.97 o 0 4 1 1233.90 1250.70 2.50 o 1 4 1 2995.17 3176.99 3.88 o 2 4 1 365.35 365.26 1.36 o 3 4 1 307.43 302.58 1.24 o 4 4 1 483.42 461.05 1.56 o 5 4 1 169.12 188.54 0.92 o 6 4 1 2.77 2.90 0.12 o 7 4 1 355.90 421.66 1.34 o 8 4 1 45.92 44.44 0.48 o 9 4 1 223.26 197.26 1.06 o -8 5 1 77.67 73.59 0.62 o -7 5 1 640.65 537.85 1.80 o -6 5 1 28.82 25.21 0.38 o -5 5 1 10220.66 11584.65 7.16 o -4 5 1 83.78 75.01 0.64 o -3 5 1 3991.76 3669.04 4.49 o -2 5 1 75.87 84.46 0.62 o -1 5 1 13271.58 13389.12 8.16 o 0 5 1 15.95 14.79 0.28 o 1 5 1 13444.68 13603.29 8.23 o 2 5 1 33.69 34.53 0.41 o 3 5 1 1759.12 1714.73 2.97 o 4 5 1 785.82 675.25 1.99 o 5 5 1 10879.02 9606.82 7.40 o 6 5 1 43.41 38.07 0.47 o 7 5 1 1631.46 1620.57 2.87 o 8 5 1 50.52 46.82 0.49 o -8 6 1 129.81 115.82 0.82 o -7 6 1 320.82 377.14 1.28 o -6 6 1 167.66 164.40 0.92 o -5 6 1 219.56 213.40 1.06 o -4 6 1 95.72 91.52 0.69 o -3 6 1 22.96 20.64 0.33 o -2 6 1 272.82 276.93 1.17 o -1 6 1 3334.89 3063.03 4.09 o 0 6 1 351.15 344.23 1.34 o 1 6 1 1513.29 1668.15 2.76 o 2 6 1 965.74 1071.87 2.21 o 3 6 1 1343.76 1480.40 2.59 o 4 6 1 124.67 119.12 0.80 o 5 6 1 0.03 0.02 0.01 o 6 6 1 13.60 11.59 0.26 o 7 6 1 0.00 0.01 0.01 o -7 7 1 4621.54 3854.48 4.82 o -6 7 1 80.89 82.36 0.64 o -5 7 1 351.46 394.87 1.32 o -4 7 1 4.92 5.28 0.16 o -3 7 1 8834.16 8834.14 6.67 o -2 7 1 48.70 53.18 0.49 o -1 7 1 3512.44 3574.54 4.19 o 0 7 1 52.67 58.01 0.52 o 1 7 1 3083.37 3318.89 3.93 o 2 7 1 40.68 46.42 0.45 o 3 7 1 6038.36 6257.80 5.50 o 4 7 1 39.16 42.76 0.45 o 5 7 1 350.34 365.32 1.32 o 6 7 1 98.31 102.39 0.69 o -5 8 1 22.96 22.07 0.34 o -4 8 1 26.54 24.58 0.37 o -3 8 1 1084.42 1061.47 2.34 o -2 8 1 75.15 83.52 0.62 o -1 8 1 484.25 419.70 1.56 o 0 8 1 404.92 372.39 1.44 o 1 8 1 945.02 909.96 2.17 o 2 8 1 102.90 94.08 0.72 o 3 8 1 180.28 192.78 0.95 o 4 8 1 161.64 174.69 0.90 o 5 8 1 65.25 63.17 0.57 o -3 9 1 646.58 555.24 1.80 o -2 9 1 15.53 15.82 0.28 o -1 9 1 3039.33 2671.75 3.90 o 0 9 1 36.02 38.03 0.42 o 1 9 1 2409.40 2394.85 3.47 o 2 9 1 36.62 38.16 0.43 o 3 9 1 373.22 364.68 1.36 o -10 0 2 6045.26 5701.42 7.82 o -9 0 2 254.24 307.13 1.60 o -8 0 2 176.02 169.06 1.32 o -7 0 2 270.51 274.36 1.65 o -6 0 2 10292.80 10103.92 10.17 o -5 0 2 141.28 153.67 1.18 o -4 0 2 28369.97 27699.55 16.89 o -3 0 2 3577.63 3207.03 6.00 o -2 0 2 31100.14 29615.62 17.69 o -1 0 2 72.84 70.51 0.85 o 0 0 2 64459.84 71204.04 25.46 o 1 0 2 500.84 510.11 2.25 o 2 0 2 931.73 1063.41 3.05 o 3 0 2 14849.95 16937.12 12.24 o 4 0 2 13142.45 13548.88 11.48 o 5 0 2 713.70 699.25 2.67 o 6 0 2 13880.07 14803.23 11.82 o 7 0 2 306.07 316.35 1.76 o 8 0 2 7072.65 6982.82 8.45 o 9 0 2 293.43 266.05 1.71 o 10 0 2 9951.82 10160.85 10.02 o -10 1 2 63.67 50.58 0.57 o -9 1 2 41.37 35.33 0.46 o -8 1 2 755.01 684.69 1.95 o -7 1 2 7.59 7.25 0.20 o -6 1 2 4572.72 4757.64 4.81 o -5 1 2 0.10 0.08 0.02 o -4 1 2 4050.68 4063.93 4.51 o -3 1 2 163.82 180.75 0.91 o -2 1 2 4041.93 4566.45 4.51 o -1 1 2 35.33 35.00 0.42 o 0 1 2 15.48 15.48 0.28 o 1 1 2 17.84 18.87 0.30 o 2 1 2 2031.08 1723.84 3.20 o 3 1 2 438.27 404.45 1.48 o 4 1 2 6554.56 6795.44 5.75 o 5 1 2 878.20 949.99 2.11 o 6 1 2 1349.38 1424.09 2.61 o 7 1 2 539.99 551.85 1.65 o 8 1 2 921.71 905.10 2.15 o 9 1 2 102.98 96.31 0.72 o 10 1 2 19.69 19.06 0.31 o -10 2 2 232.51 226.07 1.08 o -9 2 2 3.23 3.18 0.13 o -8 2 2 5446.24 6278.90 5.24 o -7 2 2 325.44 321.38 1.28 o -6 2 2 4938.28 5584.26 4.98 o -5 2 2 67.02 58.02 0.57 o -4 2 2 10903.61 12685.37 7.40 o -3 2 2 1577.75 1415.70 2.82 o -2 2 2 82316.02 87609.93 20.35 o -1 2 2 1367.93 1376.05 2.63 o 0 2 2 1829.25 1813.94 3.03 o 1 2 2 4513.24 4876.98 4.77 o 2 2 2 32505.39 33448.45 12.78 o 3 2 2 3095.45 3550.52 3.95 o 4 2 2 3675.80 4092.93 4.29 o 5 2 2 1063.99 1160.65 2.31 o 6 2 2 9015.75 9721.78 6.74 o 7 2 2 32.13 30.65 0.40 o 8 2 2 14706.06 16925.60 8.61 o 9 2 2 513.19 455.27 1.62 o 10 2 2 2476.68 2270.77 3.53 o -9 3 2 8.76 7.48 0.21 o -8 3 2 836.06 775.73 2.05 o -7 3 2 92.25 102.22 0.68 o -6 3 2 250.72 265.19 1.12 o -5 3 2 7.02 7.52 0.19 o -4 3 2 4911.04 5284.82 4.98 o -3 3 2 61.75 55.10 0.56 o -2 3 2 608.11 523.50 1.75 o -1 3 2 1169.79 1045.85 2.43 o 0 3 2 202.92 179.22 1.00 o 1 3 2 956.63 902.47 2.19 o 2 3 2 2078.26 2256.13 3.23 o 3 3 2 164.93 163.92 0.91 o 4 3 2 53.75 52.55 0.52 o 5 3 2 527.67 481.39 1.62 o 6 3 2 3208.26 3589.80 4.02 o 7 3 2 490.42 486.03 1.56 o 8 3 2 28.15 30.74 0.37 o 9 3 2 266.68 298.11 1.15 o -9 4 2 92.42 97.16 0.68 o -8 4 2 527.16 496.09 1.62 o -7 4 2 149.16 151.11 0.87 o -6 4 2 6021.08 6838.82 5.50 o -5 4 2 42.27 41.69 0.45 o -4 4 2 12706.92 12628.49 7.98 o -3 4 2 725.03 713.92 1.91 o -2 4 2 12332.99 11404.88 7.88 o -1 4 2 54.52 56.62 0.52 o 0 4 2 24920.37 23831.99 11.19 o 1 4 2 27.42 28.08 0.37 o 2 4 2 3251.25 2946.95 4.03 o 3 4 2 2901.17 2988.12 3.82 o 4 4 2 7094.96 6856.15 5.97 o 5 4 2 238.63 257.91 1.10 o 6 4 2 8192.83 7779.41 6.42 o 7 4 2 104.71 105.92 0.72 o 8 4 2 4142.57 4053.45 4.56 o 9 4 2 61.81 58.29 0.56 o -8 5 2 1.04 0.97 0.07 o -7 5 2 12.56 14.09 0.25 o -6 5 2 2015.46 2104.50 3.19 o -5 5 2 7.70 6.76 0.20 o -4 5 2 6.08 6.51 0.17 o -3 5 2 256.10 260.02 1.13 o -2 5 2 940.25 879.76 2.19 o -1 5 2 422.07 431.37 1.45 o 0 5 2 110.78 115.16 0.74 o 1 5 2 697.63 753.44 1.88 o 2 5 2 9.28 9.14 0.21 o 3 5 2 134.87 142.18 0.82 o 4 5 2 3041.39 3016.03 3.91 o 5 5 2 86.35 80.57 0.66 o 6 5 2 58.20 57.12 0.54 o 7 5 2 32.82 37.58 0.40 o 8 5 2 431.14 434.50 1.48 o -8 6 2 2489.13 2581.37 3.54 o -7 6 2 42.34 42.14 0.46 o -6 6 2 2151.99 2557.51 3.29 o -5 6 2 3.02 2.90 0.13 o -4 6 2 5286.17 6166.88 5.15 o -3 6 2 287.04 325.37 1.20 o -2 6 2 11584.10 11624.29 7.64 o -1 6 2 136.35 133.90 0.83 o 0 6 2 4550.02 4911.36 4.77 o 1 6 2 159.85 157.20 0.89 o 2 6 2 6234.22 6187.61 5.60 o 3 6 2 226.22 204.36 1.07 o 4 6 2 3246.22 3409.47 4.03 o 5 6 2 133.16 120.30 0.82 o 6 6 2 3073.66 2919.51 3.93 o 7 6 2 0.05 0.05 0.01 o -7 7 2 38.16 38.65 0.45 o -6 7 2 251.72 243.20 1.12 o -5 7 2 1.13 1.11 0.08 o -4 7 2 500.08 544.26 1.60 o -3 7 2 23.16 23.12 0.34 o -2 7 2 43.95 37.36 0.47 o -1 7 2 494.25 387.03 1.57 o 0 7 2 49.49 49.75 0.49 o 1 7 2 267.76 239.99 1.16 o 2 7 2 183.82 189.19 0.96 o 3 7 2 18.85 20.95 0.30 o 4 7 2 368.73 339.58 1.36 o 5 7 2 3.96 3.16 0.13 o 6 7 2 454.40 496.21 1.52 o -5 8 2 11.65 10.32 0.24 o -4 8 2 2434.90 2352.17 3.50 o -3 8 2 18.48 17.38 0.30 o -2 8 2 4233.93 4216.53 4.61 o -1 8 2 70.66 73.59 0.60 o 0 8 2 3313.55 3708.48 4.09 o 1 8 2 5.74 6.82 0.17 o 2 8 2 2931.49 2918.83 3.83 o 3 8 2 73.03 67.77 0.62 o 4 8 2 1608.68 1737.45 2.84 o 5 8 2 11.69 12.59 0.24 o -3 9 2 21.60 24.54 0.33 o -2 9 2 12.53 13.41 0.25 o -1 9 2 59.67 59.92 0.54 o 0 9 2 19.79 20.72 0.31 o 1 9 2 217.38 203.48 1.06 o 2 9 2 33.85 35.44 0.41 o -10 1 3 0.43 0.44 0.04 o -9 1 3 2251.25 2043.27 3.38 o -8 1 3 0.00 0.00 0.07 o -7 1 3 2092.26 1903.37 3.26 o -6 1 3 255.74 215.69 1.13 o -5 1 3 19241.25 16026.88 9.85 o -4 1 3 2601.55 2562.62 3.62 o -3 1 3 19085.70 16604.39 9.80 o -2 1 3 4073.07 4639.26 4.52 o -1 1 3 56580.80 61980.30 16.87 o 0 1 3 20.96 21.70 0.33 o 1 1 3 17606.11 15020.44 9.41 o 2 1 3 0.10 0.14 0.03 o 3 1 3 12763.51 12424.59 8.01 o 4 1 3 106.88 114.31 0.73 o 5 1 3 15404.82 14871.35 8.79 o 6 1 3 717.37 601.95 1.91 o 7 1 3 7980.15 7641.86 6.33 o 8 1 3 224.39 245.37 1.06 o 9 1 3 5045.68 4748.38 5.04 o 10 1 3 3.33 3.46 0.13 o -10 2 3 35.89 33.96 0.42 o -9 2 3 54.24 52.25 0.52 o -8 2 3 0.02 0.03 0.01 o -7 2 3 259.48 260.53 1.14 o -6 2 3 4.04 3.78 0.14 o -5 2 3 552.42 556.72 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