#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:29:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213660.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_2213660_Fobs loop_ _publ_author_name 'Bagchi, Vivek' 'Das, Purak' 'Bandyopadhyay, Debkumar' _publ_section_title ; Chlorido{4-chloro-1-[2-(methylsulfanyl)phenyldiazenyl]phenyl-\k^3^C,N,S}palladium(II) ; _journal_coeditor_code AT2299 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1704 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.330 _cell_angle_beta 92.875 _cell_angle_gamma 95.995 _cell_length_a 7.4133 _cell_length_b 8.7684 _cell_length_c 11.0511 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file at2299Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VB1M in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.72 _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' 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 0 469.17 494.75 12.34 o 2 0 0 19796.17 18000.50 402.57 o 3 0 0 2187.40 2146.32 49.95 o 4 0 0 66.78 62.14 3.74 o 5 0 0 1071.24 1094.19 27.85 o 6 0 0 408.98 393.75 15.39 o 7 0 0 496.14 456.88 25.14 o 8 0 0 12.99 18.66 6.72 o -8 1 0 824.41 777.14 46.15 o -7 1 0 213.73 217.74 28.56 o -6 1 0 546.23 536.98 19.11 o -5 1 0 1344.39 1328.82 33.09 o -4 1 0 60.03 63.06 3.68 o -3 1 0 4058.13 3892.21 110.32 o -2 1 0 6064.26 5972.73 225.36 o -1 1 0 6498.30 6820.71 307.82 o 0 1 0 2909.33 3062.84 69.24 o 1 1 0 10140.15 9793.43 217.97 o 2 1 0 40692.12 32943.02 1062.42 o 3 1 0 2601.03 2634.46 70.03 o 4 1 0 4596.39 4754.20 185.25 o 5 1 0 0.05 -0.24 1.41 o 6 1 0 145.93 160.98 12.35 o 7 1 0 2.42 6.59 3.43 o 8 1 0 211.80 217.92 15.79 o -8 2 0 161.96 176.83 34.65 o -7 2 0 336.68 343.56 18.55 o -6 2 0 2259.73 2184.86 62.20 o -5 2 0 303.90 285.16 9.48 o -4 2 0 1606.98 1458.24 36.74 o -3 2 0 312.97 298.46 8.68 o -2 2 0 105.49 92.60 3.38 o -1 2 0 1149.71 1224.85 33.47 o 0 2 0 8097.42 8161.62 197.10 o 1 2 0 748.38 771.84 21.50 o 2 2 0 300.17 277.84 8.07 o 3 2 0 5094.92 5258.39 119.41 o 4 2 0 2135.09 2249.70 62.51 o 5 2 0 2137.95 1973.24 79.05 o 6 2 0 333.44 340.00 22.22 o 7 2 0 145.56 138.79 12.02 o 8 2 0 3.85 13.86 5.34 o -8 3 0 13.36 23.28 6.78 o -7 3 0 145.90 164.25 17.02 o -6 3 0 33.80 36.59 6.02 o -5 3 0 1545.46 1587.11 45.53 o -4 3 0 2496.73 2691.17 73.27 o -3 3 0 3907.39 3850.12 87.99 o -2 3 0 841.39 849.91 24.75 o -1 3 0 129.27 117.81 4.24 o 0 3 0 2.41 3.90 1.19 o 1 3 0 320.70 320.09 13.16 o 2 3 0 2263.22 2331.85 62.26 o 3 3 0 699.48 703.12 21.51 o 4 3 0 883.50 813.29 21.69 o 5 3 0 291.86 282.13 15.04 o 6 3 0 14.05 22.72 5.11 o 7 3 0 282.37 253.25 25.42 o 8 3 0 0.20 1.75 4.06 o -8 4 0 142.02 167.14 31.49 o -7 4 0 73.15 54.58 8.33 o -6 4 0 306.63 296.79 17.87 o -5 4 0 16.64 21.93 3.77 o -4 4 0 85.90 75.66 5.92 o -3 4 0 1691.35 1763.20 49.47 o -2 4 0 484.07 571.73 18.42 o -1 4 0 4365.57 4123.19 98.66 o 0 4 0 2.02 2.31 1.48 o 1 4 0 38.81 20.87 2.93 o 2 4 0 1.20 6.58 1.99 o 3 4 0 207.60 216.52 9.35 o 4 4 0 188.14 201.73 9.31 o 5 4 0 502.31 485.62 27.98 o 6 4 0 280.79 303.87 28.44 o 7 4 0 0.81 6.35 4.51 o -8 5 0 149.01 179.88 15.94 o -7 5 0 89.19 114.02 12.19 o -6 5 0 465.53 436.48 17.41 o -5 5 0 1.90 2.28 2.49 o -4 5 0 944.22 917.60 28.93 o -3 5 0 126.85 136.77 7.77 o -2 5 0 645.97 546.20 18.36 o -1 5 0 917.16 926.09 30.80 o 0 5 0 528.15 472.29 13.65 o 1 5 0 2821.87 2808.00 75.39 o 2 5 0 410.99 426.64 19.29 o 3 5 0 313.60 313.09 12.62 o 4 5 0 63.75 66.14 6.33 o 5 5 0 272.78 284.21 16.30 o 6 5 0 15.30 28.66 6.07 o 7 5 0 267.37 264.01 18.81 o -7 6 0 981.63 925.35 53.57 o -6 6 0 1.70 10.08 5.04 o -5 6 0 1029.36 962.27 31.30 o -4 6 0 334.80 329.98 13.99 o -3 6 0 756.40 723.08 24.13 o -2 6 0 647.81 635.61 21.52 o -1 6 0 2215.29 2183.25 84.01 o 0 6 0 685.30 657.08 21.34 o 1 6 0 316.76 325.29 12.91 o 2 6 0 1532.72 1418.02 50.06 o 3 6 0 28.90 40.18 5.15 o 4 6 0 556.08 558.62 20.65 o 5 6 0 8.03 14.61 4.80 o 6 6 0 98.19 92.87 11.41 o -7 7 0 24.17 32.47 7.78 o -6 7 0 1148.75 1164.63 38.22 o -5 7 0 610.42 562.79 21.46 o -4 7 0 1082.38 1025.35 33.49 o -3 7 0 932.02 910.82 33.57 o -2 7 0 112.23 135.74 13.55 o -1 7 0 1008.85 1032.02 39.49 o 0 7 0 82.83 83.85 9.11 o 1 7 0 2093.74 2135.26 60.30 o 2 7 0 0.10 4.14 2.73 o 3 7 0 1167.03 1241.70 38.66 o 4 7 0 376.70 383.31 19.95 o 5 7 0 284.50 253.68 17.43 o -6 8 0 64.86 66.74 8.02 o -5 8 0 623.56 641.49 24.41 o -4 8 0 1149.22 1077.20 35.73 o -3 8 0 36.07 52.29 6.36 o -2 8 0 1836.04 1759.43 63.38 o -1 8 0 4.02 8.91 5.01 o 0 8 0 690.78 705.96 38.30 o 1 8 0 49.34 48.56 7.52 o 2 8 0 817.70 815.93 51.79 o 3 8 0 280.26 274.71 13.56 o 4 8 0 338.72 350.81 24.72 o -4 9 0 256.56 287.11 18.65 o -3 9 0 864.10 847.72 36.38 o -2 9 0 25.53 41.46 7.31 o -1 9 0 666.70 636.31 29.39 o 0 9 0 206.09 214.90 20.68 o 1 9 0 268.81 270.29 17.55 o 2 9 0 66.28 58.42 9.21 o -1 10 0 142.19 177.73 24.81 o 0 -10 1 319.25 328.58 19.97 o 1 -10 1 67.38 68.84 10.21 o 2 -10 1 441.30 475.80 39.08 o -3 -9 1 420.33 418.51 18.47 o -2 -9 1 6.77 14.41 5.35 o -1 -9 1 259.63 254.16 17.43 o 0 -9 1 44.58 48.96 7.90 o 1 -9 1 269.95 277.85 17.00 o 2 -9 1 162.37 176.96 14.59 o 3 -9 1 512.77 525.36 25.57 o 4 -9 1 310.29 295.51 24.02 o 5 -9 1 46.00 62.95 8.08 o -4 -8 1 735.57 689.94 25.63 o -3 -8 1 70.29 75.84 7.64 o -2 -8 1 822.14 805.04 27.52 o -1 -8 1 375.04 372.07 19.34 o 0 -8 1 466.24 468.09 24.11 o 1 -8 1 290.59 292.57 16.44 o 2 -8 1 100.43 111.40 11.01 o 3 -8 1 383.93 400.92 23.22 o 4 -8 1 72.55 76.06 7.82 o 5 -8 1 655.39 618.26 23.59 o 6 -8 1 3.88 10.64 5.25 o -5 -7 1 307.41 304.72 31.50 o -4 -7 1 52.94 62.34 6.93 o -3 -7 1 2248.80 2180.45 73.06 o -2 -7 1 379.34 364.73 14.98 o -1 -7 1 1803.29 1839.18 52.61 o 0 -7 1 1991.07 2000.20 56.36 o 1 -7 1 85.34 95.87 9.33 o 2 -7 1 1724.00 1751.93 51.23 o 3 -7 1 7.83 13.06 3.48 o 4 -7 1 600.19 592.84 21.69 o 5 -7 1 14.77 21.66 4.50 o 6 -7 1 685.32 664.69 31.10 o 7 -7 1 135.24 133.84 14.09 o -6 -6 1 291.44 313.87 18.94 o -5 -6 1 10.53 20.16 5.08 o -4 -6 1 346.61 349.67 16.22 o -3 -6 1 343.84 337.34 13.95 o -2 -6 1 1017.41 980.75 45.88 o -1 -6 1 4372.76 4441.00 124.13 o 0 -6 1 1005.17 960.10 43.19 o 1 -6 1 5211.00 5296.06 122.10 o 2 -6 1 272.77 253.56 11.01 o 3 -6 1 2107.00 2089.21 59.48 o 4 -6 1 356.99 364.33 14.83 o 5 -6 1 694.26 654.04 23.05 o 6 -6 1 83.05 86.69 12.15 o 7 -6 1 254.40 246.87 17.94 o -7 -5 1 306.35 343.15 20.19 o -6 -5 1 76.65 104.95 11.44 o -5 -5 1 344.84 320.16 14.75 o -4 -5 1 583.33 583.83 20.44 o -3 -5 1 874.06 850.26 26.76 o -2 -5 1 534.43 561.89 18.77 o -1 -5 1 511.05 514.10 17.14 o 0 -5 1 3820.89 3879.71 102.03 o 1 -5 1 158.96 184.60 6.78 o 2 -5 1 4701.82 4709.20 108.19 o 3 -5 1 1052.20 1080.80 32.55 o 4 -5 1 175.96 177.04 9.03 o 5 -5 1 969.36 982.45 31.06 o 6 -5 1 36.04 37.65 7.18 o 7 -5 1 293.35 277.35 17.80 o 8 -5 1 39.04 48.71 9.31 o -7 -4 1 122.65 119.46 12.10 o -6 -4 1 376.71 365.12 19.27 o -5 -4 1 539.93 505.11 17.99 o -4 -4 1 28.81 44.38 4.67 o -3 -4 1 1200.12 1152.93 33.48 o -2 -4 1 133.37 123.02 6.24 o -1 -4 1 2001.59 1943.48 52.72 o 0 -4 1 3.26 5.29 1.33 o 1 -4 1 1526.72 1515.13 36.40 o 2 -4 1 1935.36 1942.88 45.99 o 3 -4 1 1424.17 1394.72 33.86 o 4 -4 1 2265.54 2183.66 83.40 o 5 -4 1 66.49 65.84 5.74 o 6 -4 1 229.22 246.07 14.71 o 7 -4 1 54.52 63.68 11.53 o 8 -4 1 110.77 130.49 18.50 o -8 -3 1 59.98 71.13 9.83 o -7 -3 1 10.69 21.67 5.60 o -6 -3 1 323.94 323.30 17.17 o -5 -3 1 0.19 3.09 2.06 o -4 -3 1 1814.52 1791.50 49.67 o -3 -3 1 230.37 232.59 9.48 o -2 -3 1 581.15 554.28 17.11 o -1 -3 1 2679.05 2802.95 73.31 o 0 -3 1 249.63 241.28 7.37 o 1 -3 1 1067.19 1045.86 25.30 o 2 -3 1 909.68 911.26 22.39 o 3 -3 1 456.97 401.96 11.25 o 4 -3 1 1.76 1.47 1.26 o 5 -3 1 1808.61 1867.63 65.24 o 6 -3 1 66.99 72.55 8.62 o 7 -3 1 330.19 326.23 18.40 o 8 -3 1 11.96 11.08 6.90 o -8 -2 1 6.04 5.63 5.13 o -7 -2 1 289.35 293.92 18.91 o -6 -2 1 28.25 31.79 5.59 o -5 -2 1 324.19 321.76 10.65 o -4 -2 1 314.06 292.52 10.65 o -3 -2 1 1325.76 1371.66 33.12 o -2 -2 1 765.09 672.39 19.42 o -1 -2 1 477.77 492.39 14.34 o 0 -2 1 18.27 25.57 1.75 o 1 -2 1 3380.39 3606.56 81.69 o 2 -2 1 276.32 260.66 7.51 o 3 -2 1 196.36 221.64 6.97 o 4 -2 1 472.13 438.28 14.65 o 5 -2 1 16.98 14.87 2.39 o 6 -2 1 170.48 169.58 8.91 o 7 -2 1 658.47 662.07 29.43 o 8 -2 1 60.76 66.98 9.64 o -8 -1 1 321.21 312.31 22.05 o -7 -1 1 318.80 341.55 14.92 o -6 -1 1 174.99 178.39 9.26 o -5 -1 1 1043.01 1014.16 26.15 o -4 -1 1 21.15 20.23 2.41 o -3 -1 1 1185.81 1105.10 46.47 o -2 -1 1 126.80 124.39 4.23 o -1 -1 1 11545.97 11017.26 312.95 o 0 -1 1 931.20 1002.32 23.28 o 1 -1 1 8194.86 7485.01 268.11 o 2 -1 1 1.44 3.34 1.48 o 3 -1 1 48.04 57.70 3.59 o 4 -1 1 1369.13 1345.96 33.34 o 5 -1 1 135.58 131.43 10.76 o 6 -1 1 441.50 420.34 19.05 o 7 -1 1 122.34 131.94 9.25 o 8 -1 1 257.30 322.49 28.93 o -8 0 1 143.32 169.07 11.13 o -7 0 1 499.63 498.16 19.06 o -6 0 1 1386.64 1285.10 38.91 o -5 0 1 5.16 8.70 2.08 o -4 0 1 3490.37 3516.78 81.21 o -3 0 1 248.12 248.06 9.13 o -2 0 1 2481.94 2418.20 55.18 o -1 0 1 1.86 5.33 0.76 o 0 0 1 8136.19 7470.62 259.00 o 1 0 1 10330.11 10275.63 267.82 o 2 0 1 22339.79 20213.97 757.51 o 3 0 1 6334.57 6512.57 147.17 o 4 0 1 1454.61 1505.29 36.18 o 5 0 1 298.25 325.08 18.39 o 6 0 1 129.44 135.24 8.75 o 7 0 1 240.23 249.29 12.21 o 8 0 1 40.00 32.21 5.78 o -8 1 1 236.10 228.08 15.56 o -7 1 1 720.12 652.70 58.83 o -6 1 1 284.63 248.71 13.77 o -5 1 1 3648.54 3658.59 84.97 o -4 1 1 207.36 206.19 14.99 o -3 1 1 1724.73 1584.60 51.54 o -2 1 1 4248.27 4286.57 97.10 o -1 1 1 2577.07 2837.17 64.26 o 0 1 1 745.01 854.07 20.01 o 1 1 1 3933.15 4199.84 94.87 o 2 1 1 9032.98 8927.33 200.83 o 3 1 1 438.35 435.65 11.93 o 4 1 1 15854.80 15757.59 504.72 o 5 1 1 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903.26 35.63 o 6 3 1 35.48 33.07 6.22 o 7 3 1 499.92 579.86 40.48 o -8 4 1 122.24 122.16 12.81 o -7 4 1 151.99 156.06 13.21 o -6 4 1 0.11 5.49 2.55 o -5 4 1 198.19 186.83 9.38 o -4 4 1 271.11 289.46 11.67 o -3 4 1 1248.83 1173.08 34.53 o -2 4 1 1.36 2.00 1.63 o -1 4 1 2248.95 2364.12 62.81 o 0 4 1 6428.57 6997.56 158.92 o 1 4 1 1804.13 1860.98 47.56 o 2 4 1 1774.84 1789.69 43.27 o 3 4 1 248.99 248.91 10.40 o 4 4 1 74.25 81.41 6.35 o 5 4 1 9.65 17.48 5.95 o 6 4 1 513.09 492.61 24.10 o 7 4 1 18.29 27.00 6.77 o -8 5 1 194.34 216.98 17.70 o -7 5 1 0.45 3.37 4.55 o -6 5 1 610.10 612.41 22.19 o -5 5 1 65.20 69.74 6.55 o -4 5 1 69.09 76.02 6.45 o -3 5 1 215.11 210.45 9.71 o -2 5 1 1061.79 1062.86 32.12 o -1 5 1 400.54 418.42 12.48 o 0 5 1 628.97 609.81 17.01 o 1 5 1 1495.40 1608.39 39.70 o 2 5 1 546.50 588.62 19.66 o 3 5 1 1364.91 1279.14 37.88 o 4 5 1 64.29 69.49 6.38 o 5 5 1 165.42 178.71 24.01 o 6 5 1 6.26 13.55 4.89 o -7 6 1 345.63 346.71 20.44 o -6 6 1 121.60 136.39 14.11 o -5 6 1 675.10 620.77 22.57 o -4 6 1 918.72 864.50 48.10 o -3 6 1 133.84 154.62 9.46 o -2 6 1 242.69 204.33 21.21 o -1 6 1 3.17 4.89 2.61 o 0 6 1 1034.48 1070.69 28.05 o 1 6 1 13.55 11.53 2.96 o 2 6 1 679.36 672.01 22.61 o 3 6 1 274.35 290.34 12.74 o 4 6 1 7.45 20.10 4.95 o 5 6 1 361.92 332.14 19.09 o 6 6 1 6.48 13.57 5.33 o -6 7 1 823.41 814.18 30.83 o -5 7 1 472.46 452.88 18.68 o -4 7 1 83.12 84.40 7.90 o -3 7 1 2431.10 2414.80 69.12 o -2 7 1 202.85 175.87 10.37 o -1 7 1 1089.64 1075.70 40.99 o 0 7 1 192.09 178.18 12.76 o 1 7 1 306.82 295.49 12.86 o 2 7 1 499.51 473.99 18.13 o 3 7 1 434.91 459.12 18.22 o 4 7 1 430.63 459.56 23.48 o 5 7 1 18.24 21.77 15.44 o -5 8 1 157.67 168.23 12.06 o -4 8 1 1858.12 1664.28 51.21 o -3 8 1 5.03 13.46 4.15 o -2 8 1 1554.86 1429.96 73.48 o -1 8 1 1446.24 1405.41 52.43 o 0 8 1 468.26 446.58 22.08 o 1 8 1 764.11 674.55 44.60 o 2 8 1 95.79 121.53 9.39 o 3 8 1 287.94 269.28 13.47 o 4 8 1 6.51 13.79 5.30 o -4 9 1 25.36 29.66 7.02 o -3 9 1 1047.98 949.51 39.97 o -2 9 1 517.25 480.65 26.29 o -1 9 1 614.84 559.30 27.00 o 0 9 1 1036.25 975.46 40.47 o 1 9 1 24.57 35.10 7.35 o 2 9 1 539.17 554.45 27.18 o -1 -10 2 4.59 8.83 4.93 o 0 -10 2 99.23 113.14 12.76 o 1 -10 2 6.40 20.21 5.81 o 2 -10 2 729.58 697.39 32.20 o 3 -10 2 137.78 118.26 12.97 o -3 -9 2 172.33 190.99 18.26 o -2 -9 2 180.00 174.70 14.59 o -1 -9 2 142.24 153.82 13.53 o 0 -9 2 186.89 188.55 14.73 o 1 -9 2 128.34 138.08 12.85 o 2 -9 2 16.72 22.34 7.99 o 3 -9 2 98.81 114.26 12.00 o 4 -9 2 499.56 489.00 24.36 o 5 -9 2 14.31 19.16 6.41 o -4 -8 2 1087.98 997.21 33.60 o -3 -8 2 24.04 37.82 5.43 o -2 -8 2 1218.15 1154.71 36.54 o -1 -8 2 194.93 209.46 11.26 o 0 -8 2 45.05 47.25 7.15 o 1 -8 2 496.41 495.60 23.27 o 2 -8 2 120.14 135.71 11.90 o 3 -8 2 210.49 209.86 11.30 o 4 -8 2 0.03 5.65 3.07 o 5 -8 2 225.77 224.65 16.45 o 6 -8 2 144.45 134.30 16.15 o -5 -7 2 153.89 150.53 12.61 o -4 -7 2 264.90 254.68 12.63 o -3 -7 2 148.23 153.75 12.17 o -2 -7 2 3098.01 3129.95 85.75 o -1 -7 2 421.17 445.85 16.80 o 0 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