#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209279.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_2209279_Fobs loop_ _publ_author_name 'Adrian, Rafael A.' 'Zhu, Shourong' 'Daniels, Lee M.' 'Tiekink, Edward R. T.' 'Walmsley, Judith A.' _publ_section_title ; [1,2-Bis(diphenylphosphino)ethane]dinitratopalladium(II) ; _journal_coeditor_code OM2018 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1422 _journal_page_last m1424 _journal_volume 62 _journal_year 2006 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.135 _cell_angle_gamma 90.000 _cell_length_a 10.3828 _cell_length_b 15.4422 _cell_length_c 16.2775 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.8101 _[local]_cod_data_source_file om2018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UTSA014' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.16 _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' 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 -20 1185.19 1378.24 177.90 o 3 1 -20 1033.75 1099.78 58.98 o -1 1 -19 6203.71 6477.76 150.85 o 1 1 -19 5139.26 5385.92 130.92 o 3 1 -19 1566.69 1628.42 87.44 o 5 1 -19 1958.85 1968.21 162.80 o 0 2 -19 4516.40 4650.38 138.67 o 2 2 -19 1549.20 1614.98 75.99 o 4 2 -19 3227.62 3309.28 154.71 o 6 2 -19 1829.55 1944.15 109.00 o -1 3 -19 1291.00 1359.92 58.28 o 1 3 -19 363.43 385.79 36.66 o 3 3 -19 129.53 117.15 32.61 o 5 3 -19 284.54 348.94 67.35 o 0 4 -19 2427.25 2410.12 73.59 o 2 4 -19 2149.28 2300.96 74.23 o 4 4 -19 1296.98 1288.72 84.95 o 1 5 -19 504.47 565.41 53.87 o 3 5 -19 2310.88 2264.21 74.87 o 2 6 -19 404.83 395.57 54.23 o -2 0 -18 4779.17 4987.07 193.98 o 0 0 -18 7960.83 8346.33 252.00 o 2 0 -18 3924.40 4103.15 146.38 o 4 0 -18 1071.19 1103.33 103.78 o 6 0 -18 1776.81 1892.21 137.53 o -3 1 -18 1344.24 1484.71 67.69 o -1 1 -18 1455.38 1473.46 63.22 o 1 1 -18 536.46 519.26 51.04 o 3 1 -18 1118.31 1060.26 70.65 o 5 1 -18 307.96 386.23 49.79 o 7 1 -18 1040.03 1077.07 189.89 o -2 2 -18 1374.67 1522.83 58.71 o 0 2 -18 3838.75 3835.20 98.20 o 2 2 -18 3336.62 3434.50 91.49 o 4 2 -18 270.31 251.71 46.71 o 6 2 -18 557.81 534.15 63.47 o -3 3 -18 2834.61 2919.52 94.27 o -1 3 -18 3583.81 3588.50 91.25 o 1 3 -18 5671.17 5728.82 136.48 o 3 3 -18 4332.32 4491.94 154.50 o 5 3 -18 1944.50 2094.48 102.31 o 7 3 -18 7054.49 7187.27 252.10 o -2 4 -18 2762.15 2891.51 98.75 o 0 4 -18 30.07 36.41 21.05 o 2 4 -18 1436.14 1445.35 59.03 o 4 4 -18 1209.71 1198.42 74.37 o 6 4 -18 1664.72 1896.24 123.37 o -1 5 -18 65.54 70.11 22.18 o 1 5 -18 1634.72 1648.87 55.59 o 3 5 -18 66.17 65.40 27.99 o 5 5 -18 652.66 598.59 81.41 o 0 6 -18 585.79 586.29 32.00 o 2 6 -18 548.08 627.52 35.82 o 4 6 -18 5177.64 5285.70 255.00 o 6 6 -18 3129.85 3138.47 138.27 o 1 7 -18 1351.30 1382.63 100.43 o 3 7 -18 2215.68 2392.38 110.21 o 5 7 -18 2972.20 3160.16 129.85 o 2 8 -18 223.02 204.78 57.98 o 4 8 -18 866.18 796.86 59.90 o -3 1 -17 3373.69 3342.10 146.43 o -1 1 -17 6009.48 6156.65 130.80 o 1 1 -17 8523.82 8832.90 179.45 o 3 1 -17 1812.44 1925.51 88.38 o 5 1 -17 821.53 847.67 46.88 o 7 1 -17 2966.80 3190.95 156.08 o -4 2 -17 2303.94 2413.72 125.22 o -2 2 -17 2958.43 3031.97 89.97 o 0 2 -17 4004.07 3889.32 94.94 o 2 2 -17 3987.04 4112.63 97.01 o 4 2 -17 2211.86 2269.29 65.00 o 6 2 -17 3618.60 3842.52 146.06 o 8 2 -17 4664.17 4731.43 184.51 o -3 3 -17 817.33 787.28 47.06 o -1 3 -17 139.75 185.56 27.89 o 1 3 -17 881.54 894.08 41.55 o 3 3 -17 1301.84 1226.52 58.34 o 5 3 -17 1178.52 1129.57 63.40 o 7 3 -17 336.18 454.39 101.26 o -4 4 -17 2513.09 2579.01 83.17 o -2 4 -17 1609.34 1614.48 58.45 o 0 4 -17 1703.21 1700.21 59.78 o 2 4 -17 5758.14 5851.15 133.03 o 4 4 -17 2532.91 2708.01 148.05 o 6 4 -17 2113.07 2130.39 82.40 o 8 4 -17 1289.03 1577.01 112.92 o -3 5 -17 3128.74 2938.52 145.62 o -1 5 -17 2174.70 1998.21 59.32 o 1 5 -17 3381.48 3477.03 93.61 o 3 5 -17 7408.55 7896.14 191.71 o 5 5 -17 7974.94 8430.47 293.19 o 7 5 -17 4387.15 4517.20 174.50 o -2 6 -17 248.82 177.91 31.20 o 0 6 -17 12.94 30.59 20.50 o 2 6 -17 1212.51 1210.23 43.90 o 4 6 -17 729.07 729.46 79.08 o 6 6 -17 325.85 357.97 51.12 o -1 7 -17 407.66 593.45 103.23 o 1 7 -17 689.45 744.35 30.74 o 3 7 -17 2521.32 2627.46 85.74 o 5 7 -17 7428.22 7868.59 282.12 o -2 8 -17 3606.43 3460.17 243.86 o 0 8 -17 923.24 1001.29 86.76 o 2 8 -17 2841.46 2576.18 163.84 o 4 8 -17 8382.86 8732.76 285.23 o 6 8 -17 2333.01 2197.47 138.44 o -1 9 -17 612.07 556.15 91.04 o 1 9 -17 1461.85 1536.99 217.65 o 3 9 -17 1477.59 1501.02 128.28 o 5 9 -17 198.07 113.88 47.07 o 2 10 -17 1661.83 1819.33 111.29 o -4 0 -16 10857.81 11092.53 474.81 o -2 0 -16 4519.51 4681.25 208.40 o 0 0 -16 9108.27 9000.14 249.50 o 2 0 -16 5358.68 5403.36 221.70 o 4 0 -16 1192.31 1206.67 63.01 o 6 0 -16 6139.72 6235.17 194.81 o 8 0 -16 3699.83 3812.19 214.99 o -5 1 -16 981.32 907.53 71.63 o -3 1 -16 3263.65 3321.67 120.78 o -1 1 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-15 2194.93 2467.88 95.06 o -1 1 -15 2711.21 2818.60 77.94 o 1 1 -15 5733.56 5849.64 116.03 o 3 1 -15 1797.82 1745.39 49.62 o 5 1 -15 210.55 274.87 26.62 o 7 1 -15 11807.61 11977.47 350.52 o 9 1 -15 4521.07 4836.98 211.05 o -6 2 -15 4339.76 4210.78 228.07 o -4 2 -15 3851.11 3274.92 358.03 o -2 2 -15 879.58 916.49 63.45 o 0 2 -15 2908.92 2911.29 67.67 o 2 2 -15 2791.41 2784.78 77.38 o 4 2 -15 2894.28 2924.07 75.83 o 6 2 -15 1452.15 1555.03 51.96 o 8 2 -15 4764.43 4825.80 193.55 o 10 2 -15 1920.79 2018.33 119.99 o -5 3 -15 79.43 108.46 33.22 o -3 3 -15 1424.59 1296.71 67.96 o -1 3 -15 700.54 681.02 35.77 o 1 3 -15 31.01 36.54 15.88 o 3 3 -15 1241.17 1281.91 92.84 o 5 3 -15 2243.96 2324.35 60.86 o 7 3 -15 1549.48 1519.41 61.21 o 9 3 -15 440.97 615.50 67.79 o -6 4 -15 3206.68 3233.95 123.26 o -4 4 -15 2210.02 2311.34 89.37 o -2 4 -15 3794.24 3783.62 103.00 o 0 4 -15 2068.32 2237.75 60.17 o 2 4 -15 3095.64 3258.03 109.75 o 4 4 -15 3010.95 3048.02 68.88 o 6 4 -15 1180.32 1210.04 46.88 o 8 4 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48.33 o 3 1 -14 612.70 643.36 31.54 o 5 1 -14 1210.05 1263.28 42.48 o 7 1 -14 3454.70 3392.10 128.60 o 9 1 -14 1006.78 988.54 79.53 o -6 2 -14 2636.47 2625.93 97.23 o -4 2 -14 4210.27 4032.62 127.17 o -2 2 -14 1352.81 1368.27 45.06 o 0 2 -14 61.44 47.89 17.66 o 2 2 -14 1241.08 1271.96 58.15 o 4 2 -14 288.32 339.96 24.24 o 6 2 -14 3175.47 3078.30 90.60 o 8 2 -14 3621.47 3480.67 204.05 o 10 2 -14 2532.40 2356.77 127.12 o -7 3 -14 1545.68 1761.04 94.64 o -5 3 -14 5486.35 5410.34 225.35 o -3 3 -14 7013.33 6566.88 153.52 o -1 3 -14 5123.39 5100.59 102.66 o 1 3 -14 5370.43 5866.82 110.10 o 3 3 -14 1998.32 2153.22 65.82 o 5 3 -14 2251.92 2382.64 61.76 o 7 3 -14 2303.57 2443.72 99.53 o 9 3 -14 6757.95 7053.22 235.76 o -6 4 -14 961.13 891.12 57.43 o -4 4 -14 2210.37 2089.43 76.15 o -2 4 -14 1493.27 1249.47 141.90 o 0 4 -14 4416.06 4733.79 99.54 o 2 4 -14 2922.57 2963.66 90.14 o 4 4 -14 4591.49 4677.36 117.01 o 6 4 -14 4005.05 3976.93 99.07 o 8 4 -14 79.10 118.29 53.97 o 10 4 -14 2299.04 2296.56 123.60 o -5 5 -14 1522.92 1412.51 45.65 o -3 5 -14 2249.31 2144.16 61.14 o -1 5 -14 1774.75 1784.61 42.66 o 1 5 -14 691.20 749.79 33.93 o 3 5 -14 483.98 460.90 23.19 o 5 5 -14 156.83 178.74 25.07 o 7 5 -14 1946.35 1811.50 114.08 o 9 5 -14 1371.16 1371.32 105.76 o -6 6 -14 1210.22 1071.13 52.82 o -4 6 -14 1498.42 1446.62 40.76 o -2 6 -14 11091.55 10981.40 178.74 o 0 6 -14 8761.47 8490.93 246.64 o 2 6 -14 11219.43 10723.23 290.82 o 4 6 -14 9110.76 8962.57 166.79 o 6 6 -14 4866.56 4741.19 87.33 o 8 6 -14 313.84 416.47 51.44 o -5 7 -14 78.84 40.56 36.56 o -3 7 -14 2648.12 2516.36 125.94 o -1 7 -14 3832.31 3695.35 67.21 o 1 7 -14 3716.10 3464.95 60.67 o 3 7 -14 4969.09 4851.91 96.75 o 5 7 -14 2754.51 2809.69 65.84 o 7 7 -14 1828.69 1717.35 71.40 o 9 7 -14 69.37 29.55 52.02 o -4 8 -14 1711.26 1788.65 70.27 o -2 8 -14 307.89 179.26 52.01 o 0 8 -14 2211.71 1985.42 67.64 o 2 8 -14 401.16 443.45 25.77 o 4 8 -14 1222.95 1184.85 39.21 o 6 8 -14 124.20 175.63 24.24 o 8 8 -14 429.38 484.00 43.38 o 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414.35 461.29 31.10 o 1 1 -13 7113.18 7085.34 265.42 o 3 1 -13 5135.15 5134.92 144.54 o 5 1 -13 8097.28 8238.20 150.95 o 7 1 -13 8590.88 8585.87 251.54 o 9 1 -13 6761.80 6611.32 224.64 o 11 1 -13 1565.56 1445.58 102.32 o -6 2 -13 5528.62 5814.55 125.38 o -4 2 -13 3181.27 3165.84 56.04 o -2 2 -13 8786.25 9126.43 168.83 o 0 2 -13 9130.55 9067.66 170.37 o 2 2 -13 11549.56 11770.95 242.21 o 4 2 -13 7747.11 8051.98 150.06 o 6 2 -13 5479.41 5674.32 184.13 o 8 2 -13 5775.26 5670.65 184.58 o 10 2 -13 3658.96 3478.04 179.45 o -7 3 -13 359.74 384.99 36.30 o -5 3 -13 865.34 883.41 36.17 o -3 3 -13 1627.24 1598.40 34.33 o -1 3 -13 1083.56 1110.63 37.22 o 1 3 -13 1399.37 1437.76 41.32 o 3 3 -13 452.46 450.13 25.10 o 5 3 -13 1204.78 1169.75 42.36 o 7 3 -13 1532.11 1489.69 105.00 o 9 3 -13 692.45 827.66 68.02 o -6 4 -13 2358.24 2497.48 70.95 o -4 4 -13 4300.00 4199.36 74.24 o -2 4 -13 4394.74 4295.60 92.26 o 0 4 -13 6353.44 6070.42 120.72 o 2 4 -13 6105.13 6371.43 142.65 o 4 4 -13 8430.70 8457.96 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