#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181082 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/62/2216204.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_2216204_Fobs loop_ _publ_author_name 'Chhetri, Satyadeep Singh' 'Biswas, Achintesh Narayan' 'Das, Purak' 'Saha, Abhisek' 'Bandyopadhyay, Pinaki' _publ_section_title ; Chlorido{1-[2-(ethylsulfonyl)phenyldiazenyl]-4-methoxy-2-naphthyl-\k^3^C,N,O}palladium(II) sesquihydrate ; _journal_coeditor_code AT2462 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2973 _journal_page_last m2974 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 124.824 _cell_angle_gamma 90.000 _cell_length_a 21.1870 _cell_length_b 17.1097 _cell_length_c 13.4827 _exptl_crystal_F_000 2104.00 _reflns_d_resolution_high 0.8129 _cod_data_source_file at2462Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 786.30 _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' '-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 2 0 0 11453.55 11139.36 190.10 o 4 0 0 29616.11 36631.32 841.43 o 6 0 0 11700.77 11837.11 174.68 o 8 0 0 946.13 653.35 31.02 o 10 0 0 11206.64 12434.58 194.06 o 12 0 0 13360.67 13853.71 268.66 o 14 0 0 6613.30 7309.14 256.90 o 16 0 0 5929.59 6043.27 238.28 o 18 0 0 27335.03 28220.75 765.10 o 20 0 0 7712.88 8339.21 325.77 o 1 1 0 123904.66 118471.51 1813.42 o 3 1 0 91867.48 102828.52 1057.62 o 5 1 0 20207.73 18735.74 203.71 o 7 1 0 20758.94 21218.54 233.58 o 9 1 0 39608.58 40701.31 486.81 o 11 1 0 20898.00 21606.25 224.98 o 13 1 0 7877.58 8353.38 163.46 o 15 1 0 12188.93 12099.90 265.24 o 17 1 0 4307.12 4438.03 143.66 o 19 1 0 1146.43 1205.57 82.26 o 21 1 0 5816.39 5574.82 183.84 o 0 2 0 30503.59 34930.29 1015.49 o 2 2 0 41237.02 38957.94 450.61 o 4 2 0 2011.63 1696.17 33.02 o 6 2 0 68154.46 73647.67 764.97 o 8 2 0 14615.33 13724.16 160.19 o 10 2 0 5609.93 5503.35 80.27 o 12 2 0 57128.22 60440.21 720.41 o 14 2 0 578.83 584.45 58.52 o 16 2 0 430.09 441.09 53.01 o 18 2 0 5553.89 5774.83 172.65 o 20 2 0 2225.50 2251.18 131.24 o 1 3 0 1493.19 969.49 20.94 o 3 3 0 56237.74 61823.46 641.67 o 5 3 0 3234.17 2838.34 43.88 o 7 3 0 35839.09 38108.99 407.24 o 9 3 0 53430.10 54297.93 576.37 o 11 3 0 12471.89 12464.59 155.64 o 13 3 0 3780.46 3878.64 80.58 o 15 3 0 10880.88 10442.28 239.40 o 17 3 0 3021.14 2843.06 114.46 o 19 3 0 1173.48 1043.71 93.08 o 21 3 0 4919.80 4842.59 462.91 o 0 4 0 38531.72 42855.88 964.29 o 2 4 0 24880.68 29858.64 316.10 o 4 4 0 35901.41 34850.05 369.45 o 6 4 0 151395.52 167565.70 1720.43 o 8 4 0 17550.82 16892.13 195.57 o 10 4 0 3364.29 3210.69 57.85 o 12 4 0 26700.78 26855.01 306.58 o 14 4 0 8906.01 8659.93 204.18 o 16 4 0 1072.00 997.33 71.38 o 18 4 0 3591.93 3532.28 173.44 o 20 4 0 226.36 174.61 50.44 o 1 5 0 1042.12 679.16 21.62 o 3 5 0 78954.54 86747.12 897.40 o 5 5 0 31908.33 31467.50 339.32 o 7 5 0 31577.44 35647.93 385.51 o 9 5 0 14519.50 14860.32 178.34 o 11 5 0 12896.93 13375.85 281.92 o 13 5 0 7722.45 7633.77 143.03 o 15 5 0 14981.67 15098.49 415.44 o 17 5 0 3008.78 3025.80 397.76 o 19 5 0 537.86 591.62 72.91 o 0 6 0 26731.81 27301.83 380.22 o 2 6 0 292.67 821.62 30.35 o 4 6 0 18465.80 19071.39 213.96 o 6 6 0 80685.01 90723.04 944.52 o 8 6 0 17077.03 17314.12 203.06 o 10 6 0 2120.85 1973.81 63.97 o 12 6 0 9389.14 9555.64 131.90 o 14 6 0 850.67 1024.59 47.89 o 16 6 0 1114.68 1003.04 73.80 o 18 6 0 7933.41 7850.63 211.44 o 20 6 0 582.26 578.22 65.59 o 1 7 0 11344.19 9952.12 119.62 o 3 7 0 57209.67 61047.86 640.89 o 5 7 0 51467.08 54297.99 575.87 o 7 7 0 1691.93 2398.04 48.32 o 9 7 0 3309.08 3595.18 64.67 o 11 7 0 24.15 30.91 15.91 o 13 7 0 11994.39 11394.74 278.52 o 15 7 0 9318.14 10038.77 236.10 o 17 7 0 4307.97 4043.15 140.03 o 19 7 0 1573.19 1690.45 95.25 o 0 8 0 30603.40 31250.58 439.11 o 2 8 0 10684.68 9956.31 122.89 o 4 8 0 1982.45 1967.76 45.61 o 6 8 0 17134.45 16847.69 198.85 o 8 8 0 3895.28 3368.11 62.17 o 10 8 0 1587.82 1450.03 43.66 o 12 8 0 13137.25 13134.45 172.88 o 14 8 0 1204.42 1263.70 64.67 o 16 8 0 1137.97 1157.91 77.88 o 18 8 0 6254.81 5982.88 178.99 o 1 9 0 3003.76 2855.88 60.55 o 3 9 0 16079.06 16559.47 194.30 o 5 9 0 2499.07 2386.20 55.01 o 7 9 0 10055.42 9625.44 128.75 o 9 9 0 27857.09 29350.60 335.02 o 11 9 0 6667.62 6376.10 102.41 o 13 9 0 318.10 183.60 27.62 o 15 9 0 3290.75 3150.85 90.64 o 17 9 0 230.06 213.10 46.96 o 19 9 0 1062.99 1300.62 138.38 o 0 10 0 28158.60 30196.06 525.38 o 2 10 0 3621.39 3477.48 59.96 o 4 10 0 33.11 219.83 19.40 o 6 10 0 5241.57 5458.41 86.84 o 8 10 0 1405.63 1173.20 41.80 o 10 10 0 10419.33 10603.48 162.20 o 12 10 0 3694.81 4077.35 90.37 o 14 10 0 3578.43 3444.18 183.93 o 16 10 0 959.21 861.29 116.66 o 18 10 0 1452.23 1545.72 144.58 o 1 11 0 915.88 907.16 32.72 o 3 11 0 7308.99 7298.77 103.49 o 5 11 0 443.86 567.69 31.18 o 7 11 0 15572.49 15739.13 196.54 o 9 11 0 1000.97 1165.07 44.26 o 11 11 0 5821.71 6012.89 124.40 o 13 11 0 29.54 67.02 33.85 o 15 11 0 330.47 326.83 45.44 o 17 11 0 0.60 57.71 69.50 o 0 12 0 13532.41 13224.77 875.25 o 2 12 0 3554.05 3465.72 94.10 o 4 12 0 893.38 768.78 42.17 o 6 12 0 2354.38 2550.49 83.03 o 8 12 0 5963.95 6169.74 131.16 o 10 12 0 368.89 429.16 51.14 o 12 12 0 3024.68 3125.06 100.54 o 14 12 0 131.49 127.67 40.35 o 16 12 0 330.56 230.83 80.05 o 1 13 0 1150.02 1037.52 71.57 o 3 13 0 879.41 944.61 46.22 o 5 13 0 6553.39 6310.68 116.95 o 7 13 0 200.06 183.77 28.76 o 9 13 0 401.09 617.28 46.53 o 11 13 0 0.18 23.06 32.96 o 13 13 0 1232.40 1166.09 80.91 o 15 13 0 1590.22 1745.58 84.90 o 0 14 0 2332.59 2195.41 137.76 o 2 14 0 2194.83 1923.96 92.78 o 4 14 0 967.86 1196.67 64.08 o 6 14 0 1767.20 1848.49 76.65 o 8 14 0 1153.95 1110.49 57.07 o 10 14 0 617.05 507.39 43.82 o 12 14 0 221.74 262.66 44.51 o 14 14 0 0.50 -15.66 35.60 o 1 15 0 4.30 46.45 34.88 o 3 15 0 1046.80 1174.86 79.68 o 5 15 0 352.23 227.30 39.20 o 7 15 0 82.18 102.41 34.73 o 9 15 0 15.81 26.59 34.50 o 11 15 0 77.37 135.93 52.43 o 13 15 0 667.41 662.42 78.50 o 0 16 0 598.01 586.39 91.22 o 2 16 0 6205.27 5668.54 171.52 o 4 16 0 1625.30 1536.64 103.94 o 6 16 0 1763.86 1800.02 83.03 o 8 16 0 600.89 575.71 56.69 o 10 16 0 1.98 -10.57 33.47 o 12 16 0 12.56 9.56 50.66 o 1 17 0 545.63 361.35 56.60 o 3 17 0 941.79 697.71 125.66 o 5 17 0 40.94 38.89 44.84 o 7 17 0 53.77 30.73 37.70 o 9 17 0 95.78 101.48 39.72 o 11 17 0 16.45 43.71 50.62 o 0 18 0 743.00 765.73 105.49 o 2 18 0 231.24 293.69 55.75 o 4 18 0 10.51 2.87 50.57 o 6 18 0 34.99 10.69 41.66 o 8 18 0 0.64 -27.16 70.74 o 10 18 0 88.33 66.15 57.93 o 1 19 0 183.23 182.47 51.86 o 3 19 0 298.40 320.41 59.10 o 5 19 0 2.89 47.64 100.52 o 7 19 0 62.29 60.56 48.56 o 9 19 0 94.58 14.98 47.66 o 0 20 0 462.39 360.52 91.22 o 2 20 0 131.36 73.84 47.97 o 4 20 0 960.59 1071.78 100.21 o 6 20 0 1757.13 1885.35 147.99 o -21 1 1 20.00 -0.05 40.30 o -19 1 1 214.70 155.55 44.31 o -17 1 1 686.98 700.09 80.98 o -15 1 1 7942.52 7866.97 152.74 o -13 1 1 3774.44 3790.73 118.77 o -11 1 1 816.63 732.33 30.11 o -9 1 1 19960.00 21279.32 215.67 o -7 1 1 8907.94 8864.96 106.61 o -5 1 1 42257.43 45186.00 471.53 o -3 1 1 36531.69 38188.30 398.81 o -1 1 1 6.54 -3.77 3.77 o 1 1 1 3788.42 3933.03 52.99 o 3 1 1 6173.76 6147.95 73.45 o 5 1 1 91.32 102.86 8.65 o 7 1 1 536.49 438.37 25.97 o 9 1 1 2460.80 2418.20 45.42 o 11 1 1 5728.41 5613.70 87.91 o 13 1 1 7090.80 7330.82 144.40 o 15 1 1 338.77 376.84 50.26 o 17 1 1 1633.08 1626.69 90.17 o 19 1 1 1108.76 1278.07 88.19 o -22 2 1 4.19 74.13 42.78 o -20 2 1 3.61 16.41 33.31 o -18 2 1 25.24 0.72 32.87 o -16 2 1 1413.45 1307.81 75.97 o -14 2 1 19069.47 19537.35 304.98 o -12 2 1 7633.17 7833.12 96.54 o -10 2 1 6635.58 6714.61 91.70 o -8 2 1 2352.81 2451.34 42.88 o -6 2 1 495.61 498.75 19.24 o -4 2 1 30.08 10.74 12.52 o -2 2 1 6260.50 6563.52 99.52 o 0 2 1 726.60 561.19 17.67 o 2 2 1 5718.56 6139.72 72.48 o 4 2 1 6142.37 6037.69 74.75 o 6 2 1 6984.59 6892.76 87.22 o 8 2 1 13970.09 15315.75 178.24 o 10 2 1 4233.32 4291.66 68.94 o 12 2 1 6.02 5.32 14.29 o 14 2 1 613.13 659.44 86.56 o 16 2 1 1421.24 1434.23 83.15 o 18 2 1 133.34 87.09 43.20 o 20 2 1 76.20 102.98 48.47 o -21 3 1 1815.38 1809.96 98.73 o -19 3 1 1499.63 1353.67 131.24 o -17 3 1 2.40 22.47 35.14 o -15 3 1 0.54 -19.44 19.44 o -13 3 1 8514.39 8984.78 206.36 o -11 3 1 16693.31 17467.21 205.40 o -9 3 1 3074.05 2570.40 52.23 o -7 3 1 55875.38 61638.27 644.62 o -5 3 1 815.23 864.40 22.57 o -3 3 1 838.93 596.74 34.05 o -1 3 1 404.34 472.85 37.80 o 1 3 1 8126.84 7940.02 90.90 o 3 3 1 4968.02 4923.04 63.36 o 5 3 1 8586.33 9861.52 125.18 o 7 3 1 28915.77 31516.96 341.87 o 9 3 1 15437.06 15036.89 178.53 o 11 3 1 14184.83 15035.76 207.74 o 13 3 1 327.41 291.69 35.53 o 15 3 1 491.86 465.37 55.47 o 17 3 1 416.28 336.53 52.40 o 19 3 1 305.79 244.22 52.65 o -20 4 1 1297.47 1371.66 90.91 o -18 4 1 3868.88 3941.94 241.38 o -16 4 1 239.42 210.08 41.70 o -14 4 1 540.91 549.66 31.69 o -12 4 1 201.03 242.01 20.00 o -10 4 1 365.06 408.02 23.28 o -8 4 1 712.18 588.33 25.12 o -6 4 1 2717.64 2541.91 43.37 o -4 4 1 304.82 332.59 17.41 o -2 4 1 26563.26 27751.57 268.62 o 0 4 1 58110.36 61873.90 722.20 o 2 4 1 30508.94 31331.61 332.12 o 4 4 1 190.70 237.04 15.93 o 6 4 1 18281.78 21600.15 240.37 o 8 4 1 592.95 944.34 29.79 o 10 4 1 105.66 124.82 15.02 o 12 4 1 320.62 389.63 28.85 o 14 4 1 459.28 463.48 51.06 o 16 4 1 2716.38 2640.05 109.57 o 18 4 1 3081.45 2954.93 143.65 o 20 4 1 2669.13 2941.27 129.12 o -21 5 1 1759.40 1720.05 98.05 o -19 5 1 1202.47 1158.54 80.19 o -17 5 1 8.14 44.78 34.32 o -15 5 1 2466.81 2370.75 78.39 o -13 5 1 2508.36 2217.87 52.45 o -11 5 1 351.33 356.52 28.39 o -9 5 1 5714.49 6252.85 88.63 o -7 5 1 4509.83 4949.24 72.05 o -5 5 1 24059.70 24631.92 269.46 o -3 5 1 6826.68 6048.44 69.95 o -1 5 1 7570.24 7276.76 87.63 o 1 5 1 57.52 68.83 8.74 o 3 5 1 10328.18 10157.55 120.40 o 5 5 1 25018.55 27465.81 299.97 o 7 5 1 9129.48 10170.92 127.44 o 9 5 1 3496.15 3631.11 62.37 o 11 5 1 2.38 18.40 17.59 o 13 5 1 3539.63 3434.62 106.47 o 15 5 1 5853.77 5970.81 246.35 o 17 5 1 2218.37 2192.48 104.07 o 19 5 1 64.72 62.34 71.05 o -20 6 1 734.34 869.34 75.44 o -18 6 1 3857.46 3824.03 163.20 o -16 6 1 2323.97 2160.25 78.97 o -14 6 1 190.68 165.65 23.02 o -12 6 1 166.17 195.39 19.74 o -10 6 1 308.70 334.47 28.42 o -8 6 1 22515.30 23790.91 268.43 o -6 6 1 44838.15 45447.86 484.53 o -4 6 1 23891.09 25613.50 279.53 o -2 6 1 1451.28 1420.60 35.35 o 0 6 1 21719.97 22223.37 275.49 o 2 6 1 13491.97 13236.09 152.22 o 4 6 1 58.16 30.52 9.74 o 6 6 1 3801.02 3861.78 61.92 o 8 6 1 2.23 22.67 11.45 o 10 6 1 5803.52 5582.30 86.82 o 12 6 1 7916.38 8228.29 136.01 o 14 6 1 6217.92 5810.59 130.85 o 16 6 1 213.98 244.53 47.47 o 18 6 1 1959.20 1921.41 101.94 o -21 7 1 1154.45 1457.75 90.85 o -19 7 1 0.41 1.45 36.25 o -17 7 1 6977.55 6571.19 181.83 o -15 7 1 10950.18 11443.47 208.25 o -13 7 1 2990.88 3072.02 64.94 o -11 7 1 25.19 71.62 16.36 o -9 7 1 3137.71 3070.92 58.02 o -7 7 1 4030.51 3929.44 64.83 o -5 7 1 14031.62 14796.87 173.45 o -3 7 1 32162.83 31998.64 345.11 o -1 7 1 697.40 627.29 24.33 o 1 7 1 18839.92 18226.63 204.40 o 3 7 1 25859.89 27071.49 296.91 o 5 7 1 8811.01 8729.02 112.72 o 7 7 1 384.34 320.56 22.55 o 9 7 1 4738.59 4817.17 78.73 o 11 7 1 419.28 448.63 37.19 o 13 7 1 626.07 543.16 73.32 o 15 7 1 11841.51 11019.31 255.42 o 17 7 1 1419.72 1428.63 87.49 o 19 7 1 170.12 259.22 52.18 o -20 8 1 148.42 97.06 46.34 o -18 8 1 740.38 740.87 69.44 o -16 8 1 34.21 9.84 28.15 o -14 8 1 6115.79 6483.75 123.51 o -12 8 1 16320.88 16454.99 206.18 o -10 8 1 6934.02 6899.19 102.84 o -8 8 1 9993.77 9613.24 127.42 o -6 8 1 28816.83 28083.14 312.59 o -4 8 1 6437.11 6254.87 86.50 o -2 8 1 13697.94 16316.95 187.22 o 0 8 1 1884.72 2461.32 43.76 o 2 8 1 4442.35 4524.29 66.65 o 4 8 1 18120.40 16630.19 194.25 o 6 8 1 27238.44 27440.80 307.88 o 8 8 1 8003.76 7402.92 106.06 o 10 8 1 1134.92 1163.66 49.56 o 12 8 1 9221.69 9336.17 152.88 o 14 8 1 4789.40 4505.14 115.34 o 16 8 1 217.40 120.76 43.73 o 18 8 1 435.14 564.68 103.01 o -19 9 1 127.29 200.89 58.33 o -17 9 1 4710.95 4871.35 152.30 o -15 9 1 9478.12 9834.85 177.11 o -13 9 1 4255.50 4108.85 79.83 o -11 9 1 1662.01 1619.47 48.85 o -9 9 1 21809.96 22372.17 262.82 o -7 9 1 7472.60 7570.97 131.55 o -5 9 1 3859.08 3943.28 69.92 o -3 9 1 25892.48 26591.35 295.97 o -1 9 1 74.70 154.03 13.93 o 1 9 1 156.03 59.11 19.30 o 3 9 1 45322.59 48861.65 523.48 o 5 9 1 6646.19 6276.44 91.32 o 7 9 1 3007.92 2940.84 58.70 o 9 9 1 6019.17 6467.79 133.72 o 11 9 1 2109.73 2185.53 65.18 o 13 9 1 285.08 240.46 31.56 o 15 9 1 3647.56 3611.16 136.67 o 17 9 1 1201.29 1192.02 133.41 o -18 10 1 4022.59 4296.50 225.25 o -16 10 1 174.17 142.12 35.06 o -14 10 1 2746.53 2938.31 78.45 o -12 10 1 6026.41 6043.29 121.87 o -10 10 1 8579.00 8972.75 142.49 o -8 10 1 3729.32 3861.88 71.22 o -6 10 1 28268.91 28756.58 324.19 o -4 10 1 12104.62 12279.51 153.48 o -2 10 1 2235.30 2132.25 67.76 o 0 10 1 23148.71 23188.00 262.41 o 2 10 1 6661.88 6507.55 92.18 o 4 10 1 7000.34 6435.55 93.36 o 6 10 1 13753.98 14625.65 222.46 o 8 10 1 2468.97 2657.70 80.85 o 10 10 1 3353.05 3275.19 96.84 o 12 10 1 3270.32 3653.50 106.02 o 14 10 1 5245.63 4667.50 187.09 o 16 10 1 69.17 45.92 73.22 o -19 11 1 1329.96 1270.21 150.79 o -17 11 1 1364.47 1247.25 127.83 o -15 11 1 5692.79 5937.28 144.45 o -13 11 1 2330.08 2358.35 71.20 o -11 11 1 2208.99 2310.44 60.40 o -9 11 1 7171.55 7098.78 111.94 o -7 11 1 4246.14 4035.73 73.17 o -5 11 1 17558.51 17132.87 348.09 o -3 11 1 24668.75 24025.31 305.53 o -1 11 1 12267.72 12384.65 154.89 o 1 11 1 4547.80 4648.81 88.31 o 3 11 1 18091.35 18883.48 500.30 o 5 11 1 4038.74 4045.17 85.36 o 7 11 1 128.98 153.85 27.24 o 9 11 1 14081.96 14718.15 218.71 o 11 11 1 327.70 378.81 43.04 o 13 11 1 1121.00 1251.00 88.33 o 15 11 1 5584.96 5751.52 304.68 o 17 11 1 399.69 201.67 85.01 o -18 12 1 5339.94 6074.92 272.41 o -16 12 1 2607.86 2692.57 122.64 o -14 12 1 1217.67 1180.69 68.58 o -12 12 1 11294.57 11223.48 184.35 o -10 12 1 201.58 194.95 29.83 o -8 12 1 1355.78 1411.68 45.79 o -6 12 1 5312.71 5555.73 95.05 o -4 12 1 3.05 32.50 17.19 o -2 12 1 23596.85 23371.38 354.84 o 0 12 1 36301.67 34898.00 606.80 o 2 12 1 18420.70 17857.35 247.06 o 4 12 1 4281.84 4104.01 87.17 o 6 12 1 567.92 613.59 42.26 o 8 12 1 7679.82 7244.04 174.56 o 10 12 1 4984.38 4760.96 124.52 o 12 12 1 9006.36 9023.54 189.07 o 14 12 1 647.74 637.01 76.32 o 16 12 1 2442.26 2628.53 179.33 o -17 13 1 82.28 50.82 75.08 o -15 13 1 2323.75 2251.58 91.40 o -13 13 1 2.60 -4.76 32.60 o -11 13 1 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