#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/93/2229308.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_2229308_Fobs loop_ _publ_author_name 'Sun, Jiafeng' 'Wang, Guixiang' _publ_section_title ; Bis[1-benzyl-3-(quinolin-8-ylmethyl)-2,3-dihydro-1H-imidazol-2-yl]dibromidopalladium(II) acetonitrile disolvate ; _journal_coeditor_code ZQ2083 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m165 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.506 _cell_angle_beta 90.842 _cell_angle_gamma 107.944 _cell_length_a 8.1787 _cell_length_b 10.7686 _cell_length_c 11.9278 _exptl_crystal_F_000 476.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file zq2083Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 280408A_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.67 _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 4992.73 5448.53 104.12 o 2 0 0 7173.12 7156.29 262.18 o 3 0 0 1965.78 1914.59 158.93 o 4 0 0 5.53 3.62 16.59 o 5 0 0 64.96 78.41 30.03 o 6 0 0 296.33 185.46 45.93 o 7 0 0 42.47 62.76 36.69 o 8 0 0 118.67 76.08 43.82 o 9 0 0 121.58 131.70 55.39 o -9 1 0 775.34 1075.02 115.69 o -8 1 0 1289.25 1347.89 113.12 o -7 1 0 325.92 318.45 59.25 o -6 1 0 323.78 346.38 55.98 o -5 1 0 249.92 325.35 49.20 o -4 1 0 598.28 722.79 55.86 o -3 1 0 13.71 27.58 16.01 o -2 1 0 2893.90 3673.81 83.09 o -1 1 0 3891.24 4076.86 64.86 o 0 1 0 12380.67 11803.23 106.93 o 1 1 0 4474.17 4693.52 285.26 o 2 1 0 10896.76 11971.98 164.54 o 3 1 0 3381.37 3263.22 100.85 o 4 1 0 4580.81 4584.22 780.41 o 5 1 0 212.55 173.19 42.30 o 6 1 0 7.47 0.47 24.42 o 7 1 0 5.04 16.13 32.84 o 8 1 0 15.57 7.13 37.51 o 9 1 0 15.67 0.00 37.28 o -9 2 0 571.72 708.89 101.90 o -8 2 0 363.90 438.70 78.30 o -7 2 0 1389.52 1708.18 116.28 o -6 2 0 2262.22 2601.83 126.33 o -5 2 0 3405.91 3717.63 135.09 o -4 2 0 692.28 700.82 56.80 o -3 2 0 294.45 295.31 34.36 o -2 2 0 4924.17 5064.08 85.37 o -1 2 0 1641.58 1823.42 28.80 o 0 2 0 78.40 74.50 7.03 o 1 2 0 78.64 90.93 13.31 o 2 2 0 1186.15 1192.78 55.74 o 3 2 0 1708.47 1717.65 96.82 o 4 2 0 2218.59 2288.36 121.77 o 5 2 0 2673.30 1868.98 108.10 o 6 2 0 710.81 427.83 66.49 o 7 2 0 781.54 534.06 79.58 o 8 2 0 3.63 0.00 33.77 o -10 3 0 7.18 0.00 43.01 o -9 3 0 6.33 4.56 36.81 o -8 3 0 58.70 148.88 51.77 o -7 3 0 35.13 62.29 41.72 o -6 3 0 4252.71 4858.68 171.44 o -5 3 0 3486.62 3702.09 136.14 o -4 3 0 2974.33 3038.07 110.32 o -3 3 0 5980.90 5861.47 134.28 o -2 3 0 991.59 1123.65 87.65 o -1 3 0 3767.47 3904.50 170.64 o 0 3 0 4370.86 4287.27 261.85 o 1 3 0 364.24 340.26 15.13 o 2 3 0 8.62 4.34 10.93 o 3 3 0 9.37 29.94 16.37 o 4 3 0 264.69 255.48 33.73 o 5 3 0 564.07 583.49 68.83 o 6 3 0 1008.63 752.36 82.86 o 7 3 0 985.26 812.31 94.78 o 8 3 0 507.43 393.13 82.15 o -10 4 0 25.76 8.88 45.69 o -9 4 0 16.47 10.17 41.84 o -8 4 0 276.58 385.06 75.61 o -7 4 0 105.32 130.42 49.43 o -6 4 0 40.65 23.14 29.92 o -5 4 0 476.04 485.33 57.85 o -4 4 0 4458.60 4838.22 143.04 o -3 4 0 2306.48 2358.04 181.08 o -2 4 0 17074.62 18358.58 643.95 o -1 4 0 4060.64 3824.56 301.86 o 0 4 0 860.52 863.93 61.60 o 1 4 0 372.21 319.08 77.97 o 2 4 0 264.18 356.95 31.93 o 3 4 0 177.21 218.08 30.31 o 4 4 0 180.82 222.27 34.31 o 5 4 0 2.85 32.49 31.44 o 6 4 0 391.51 362.27 71.17 o 7 4 0 182.23 137.43 59.37 o 8 4 0 378.82 282.46 79.12 o -9 5 0 292.54 338.20 79.82 o -8 5 0 85.27 79.70 49.32 o -7 5 0 33.88 24.89 36.23 o -6 5 0 93.37 148.06 46.51 o -5 5 0 252.93 337.50 53.64 o -4 5 0 291.64 314.94 47.10 o -3 5 0 161.48 177.13 16.51 o -2 5 0 6540.08 6764.17 296.37 o -1 5 0 3528.07 3165.71 344.83 o 0 5 0 3182.70 3254.98 126.65 o 1 5 0 7321.54 7794.56 184.00 o 2 5 0 1782.11 1840.23 66.66 o 3 5 0 426.84 466.37 60.48 o 4 5 0 29.88 53.20 36.58 o 5 5 0 75.48 26.29 36.81 o 6 5 0 12.48 19.28 39.50 o 7 5 0 44.39 0.00 36.11 o -7 6 0 939.31 947.99 93.02 o -6 6 0 83.67 87.41 41.25 o -5 6 0 29.26 3.51 25.94 o -4 6 0 825.13 813.48 70.94 o -3 6 0 323.51 327.73 22.02 o -2 6 0 113.83 114.68 14.58 o -1 6 0 189.70 186.96 17.64 o 0 6 0 1530.27 1506.92 41.25 o 1 6 0 2499.28 2617.67 82.40 o 2 6 0 3031.13 3504.68 96.67 o 3 6 0 1944.58 2324.02 87.61 o 4 6 0 332.42 464.43 51.55 o 5 6 0 1030.16 1442.32 120.25 o 6 6 0 2.75 8.65 39.97 o 7 6 0 1.22 0.00 41.25 o -9 7 0 310.65 281.52 77.48 o -8 7 0 1755.86 1885.81 139.18 o -7 7 0 1756.30 2001.27 134.51 o -6 7 0 2277.96 2398.14 136.03 o -5 7 0 1739.01 1993.67 116.40 o -4 7 0 257.00 384.83 59.60 o -3 7 0 379.39 408.79 58.78 o -2 7 0 286.76 333.86 35.49 o -1 7 0 12.45 19.13 15.69 o 0 7 0 495.87 506.01 29.22 o 1 7 0 323.29 362.86 37.69 o 2 7 0 523.74 579.30 65.21 o 3 7 0 1322.34 1564.28 78.27 o 4 7 0 1167.09 1575.42 84.57 o 5 7 0 1117.73 1430.86 125.39 o 6 7 0 371.98 55.86 52.24 o -9 8 0 29.48 0.58 49.55 o -8 8 0 165.59 172.26 65.91 o -7 8 0 652.08 637.60 92.56 o -6 8 0 1085.47 1209.76 104.59 o -5 8 0 3223.42 3438.80 158.58 o -4 8 0 2973.07 3078.51 144.44 o -3 8 0 1195.80 1255.22 92.79 o -2 8 0 269.97 293.68 56.56 o -1 8 0 2.15 0.00 16.06 o 0 8 0 361.61 398.27 64.39 o 1 8 0 7.30 10.28 29.80 o 2 8 0 3.93 17.71 20.21 o 3 8 0 35.51 2.16 24.77 o 4 8 0 179.46 206.15 65.56 o 5 8 0 458.75 629.89 104.71 o -9 9 0 3.96 37.16 51.07 o -8 9 0 48.78 44.76 50.95 o -7 9 0 93.99 131.35 55.86 o -6 9 0 36.76 6.89 38.10 o -5 9 0 493.24 565.03 82.74 o -4 9 0 1259.05 1209.88 100.03 o -3 9 0 2538.30 2452.13 135.91 o -2 9 0 487.04 575.20 78.65 o -1 9 0 2630.08 2988.64 149.82 o 0 9 0 1553.58 1680.02 119.32 o 1 9 0 2.57 0.00 31.44 o 2 9 0 37.81 71.52 45.58 o 3 9 0 81.16 187.21 64.27 o 4 9 0 2.51 39.62 51.42 o -8 10 0 58.65 122.00 61.59 o -7 10 0 102.79 145.73 63.46 o -6 10 0 46.44 36.81 42.54 o -5 10 0 119.23 113.59 49.78 o -4 10 0 2.83 17.88 37.28 o -3 10 0 108.90 108.92 50.48 o -2 10 0 235.88 238.40 63.81 o -1 10 0 1145.68 1149.23 104.83 o 0 10 0 1474.87 1663.07 127.26 o 1 10 0 707.87 859.29 100.50 o 2 10 0 386.75 468.38 89.87 o 3 10 0 18.61 0.47 47.45 o -7 11 0 163.61 147.71 64.86 o -6 11 0 64.68 104.24 54.11 o -5 11 0 2.72 0.00 37.05 o -4 11 0 42.50 28.98 45.23 o -3 11 0 139.79 197.38 63.81 o -2 11 0 11.68 0.00 35.06 o -1 11 0 254.98 269.72 73.16 o 0 11 0 279.44 331.66 81.80 o 1 11 0 686.05 849.94 105.29 o 2 11 0 588.38 1040.08 120.13 o -6 12 0 996.20 958.27 118.85 o -5 12 0 290.19 334.11 86.48 o -4 12 0 153.24 196.33 69.42 o -3 12 0 34.13 26.29 47.80 o -2 12 0 4.82 0.00 37.63 o -1 12 0 5.15 5.96 48.15 o 0 12 0 12.21 44.41 54.11 o -3 13 0 255.76 254.99 83.21 o 2 -13 1 96.85 60.53 56.56 o 3 -13 1 234.13 239.57 82.62 o 4 -13 1 837.59 829.49 120.49 o -1 -12 1 78.60 87.18 60.07 o 0 -12 1 4.35 0.00 42.54 o 1 -12 1 28.62 0.00 48.97 o 2 -12 1 61.91 59.48 52.94 o 3 -12 1 8.72 0.00 38.80 o 4 -12 1 5.69 0.00 41.49 o 5 -12 1 343.63 286.55 81.10 o 6 -12 1 638.69 424.80 95.13 o -2 -11 1 262.22 317.75 86.36 o -1 -11 1 904.88 1136.72 119.08 o 0 -11 1 447.51 593.19 97.58 o 1 -11 1 294.91 302.32 74.09 o 2 -11 1 309.78 319.50 75.38 o 3 -11 1 37.77 20.80 40.90 o 4 -11 1 243.03 175.29 60.53 o 5 -11 1 6.78 10.87 39.50 o 6 -11 1 35.05 5.38 47.68 o 7 -11 1 215.27 257.80 77.01 o -3 -10 1 1.03 11.57 48.03 o -2 -10 1 412.10 503.44 90.45 o -1 -10 1 635.32 604.18 93.26 o 0 -10 1 1030.42 967.27 98.63 o 1 -10 1 2672.86 2768.94 155.54 o 2 -10 1 1360.71 1370.45 111.60 o 3 -10 1 1351.50 1379.80 112.77 o 4 -10 1 1.65 2.69 33.89 o 5 -10 1 4.59 20.10 40.20 o 6 -10 1 17.67 45.23 48.61 o 7 -10 1 69.12 3.04 47.45 o 8 -10 1 1.26 25.59 55.51 o -4 -9 1 15.76 0.00 29.09 o -3 -9 1 52.46 100.74 54.81 o -2 -9 1 8.36 17.30 37.86 o -1 -9 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260.17 264.67 34.01 o 3 -7 1 82.14 98.52 38.56 o 4 -7 1 228.50 368.58 59.25 o 5 -7 1 422.09 574.26 74.09 o 6 -7 1 738.53 851.23 85.78 o 7 -7 1 1915.54 2098.62 138.48 o 8 -7 1 1335.99 1500.16 126.91 o -7 -6 1 5.55 3.97 44.76 o -6 -6 1 2.88 22.67 40.67 o -5 -6 1 19.91 13.56 37.16 o -4 -6 1 349.17 527.69 60.36 o -3 -6 1 2025.12 2061.21 81.87 o -2 -6 1 1373.38 1567.74 98.16 o -1 -6 1 5924.35 6188.80 174.36 o 0 -6 1 2393.33 2253.10 239.45 o 1 -6 1 1218.26 993.58 41.92 o 2 -6 1 88.29 68.85 15.71 o 3 -6 1 73.07 83.00 18.24 o 4 -6 1 16.49 24.14 17.00 o 5 -6 1 202.17 225.88 29.45 o 6 -6 1 53.56 44.64 36.81 o 7 -6 1 328.96 364.38 71.99 o 8 -6 1 919.57 937.12 99.92 o -7 -5 1 0.54 0.00 37.98 o -6 -5 1 19.40 16.40 26.29 o -5 -5 1 320.71 278.76 166.59 o -4 -5 1 17.70 22.79 21.13 o -3 -5 1 183.10 173.67 31.18 o -2 -5 1 649.29 606.91 41.72 o -1 -5 1 2512.53 2169.80 182.71 o 0 -5 1 6884.86 6054.76 876.06 o 1 -5 1 3312.72 3202.05 244.18 o 2 -5 1 4905.67 5421.71 291.10 o 3 -5 1 1138.01 1083.29 41.58 o 4 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