#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209656.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_2209656_Fobs loop_ _publ_author_name 'Seitz, Michael' 'Zabel, Manfred' 'Reiser, Oliver' _publ_section_title ; (\L)-[(R,R)-2,6-Bis(2-phenyl-4,5-dihydrooxazol-4-ylmethoxymethyl)pyridine]zinc(II) bis(trifluoromethanesulfonate) dichloromethane solvate ; _journal_coeditor_code SJ2075 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1517 _journal_page_last m1518 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7347 _cell_length_b 15.2145 _cell_length_c 26.9055 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.8150 _[local]_cod_data_source_file sj2075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' global in space group P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.20 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 2913.35 3087.85 50.85 o 4 0 0 1896.29 2171.54 47.20 o 6 0 0 5178.98 4883.98 87.20 o 8 0 0 526.29 582.86 18.60 o 10 0 0 351.50 354.59 23.52 o 2 1 0 8570.72 11143.97 138.49 o 3 1 0 415.27 474.35 22.95 o 4 1 0 0.08 9.72 17.27 o 5 1 0 99.57 82.79 14.78 o 6 1 0 3.75 1.48 12.41 o 7 1 0 761.70 691.73 15.39 o 8 1 0 9.15 5.06 10.44 o 9 1 0 684.05 727.87 18.29 o 10 1 0 222.96 206.98 11.46 o 0 2 0 8787.63 9275.32 118.72 o 1 2 0 2169.90 2342.32 61.67 o 3 2 0 6.57 8.03 20.78 o 4 2 0 1328.38 1750.19 25.19 o 5 2 0 1.12 5.52 15.04 o 6 2 0 3828.84 4167.08 36.42 o 7 2 0 43.13 29.31 11.63 o 8 2 0 1843.88 1969.98 30.08 o 9 2 0 324.82 344.49 10.39 o 10 2 0 165.12 140.80 11.00 o 1 3 0 151.70 389.80 26.01 o 2 3 0 26320.21 28288.51 415.32 o 3 3 0 101.29 152.38 16.65 o 4 3 0 230.56 150.39 13.75 o 5 3 0 32.13 40.59 13.36 o 6 3 0 621.11 657.32 14.17 o 7 3 0 2605.32 2752.93 26.84 o 8 3 0 852.37 860.51 19.43 o 9 3 0 514.57 541.42 12.51 o 10 3 0 166.54 169.14 10.95 o 0 4 0 12211.28 13984.12 69.40 o 1 4 0 13692.23 14344.30 424.08 o 2 4 0 1127.70 1024.11 27.10 o 3 4 0 228.46 212.11 16.16 o 4 4 0 3398.36 3551.52 40.23 o 5 4 0 5358.83 5437.26 83.29 o 6 4 0 701.37 714.49 14.58 o 7 4 0 79.74 42.63 11.92 o 8 4 0 910.99 1016.65 23.82 o 9 4 0 6.23 3.01 10.18 o 10 4 0 139.09 114.72 11.59 o 1 5 0 794.87 693.76 20.01 o 2 5 0 4518.04 4756.37 120.34 o 3 5 0 1150.40 859.44 24.03 o 4 5 0 41.25 9.51 12.77 o 5 5 0 1.69 13.54 12.86 o 6 5 0 57.20 66.43 12.12 o 7 5 0 116.32 96.21 11.47 o 8 5 0 3.10 12.49 11.02 o 9 5 0 815.87 826.69 14.78 o 10 5 0 45.67 45.92 11.04 o 0 6 0 3508.11 3720.63 88.61 o 1 6 0 4104.92 3319.59 35.10 o 2 6 0 2756.34 2344.10 59.80 o 3 6 0 10580.19 11022.34 207.74 o 4 6 0 130.13 148.74 12.18 o 5 6 0 239.09 200.79 17.13 o 6 6 0 1605.21 1626.12 29.03 o 7 6 0 108.69 111.48 11.32 o 8 6 0 903.63 865.49 15.83 o 9 6 0 50.92 37.97 12.08 o 10 6 0 211.70 222.82 12.96 o 1 7 0 8294.67 7878.22 135.32 o 2 7 0 2006.26 1994.48 42.00 o 3 7 0 34.58 53.78 11.88 o 4 7 0 9166.39 8654.40 155.63 o 5 7 0 380.44 354.19 12.86 o 6 7 0 289.22 389.28 19.17 o 7 7 0 4265.26 4393.57 104.40 o 8 7 0 246.60 205.70 11.51 o 9 7 0 21.19 30.46 12.24 o 0 8 0 4878.49 5164.69 36.50 o 1 8 0 1838.14 1835.58 19.01 o 2 8 0 685.35 607.71 12.91 o 3 8 0 552.25 456.19 13.29 o 4 8 0 112.14 101.30 10.40 o 5 8 0 2563.97 2705.90 44.94 o 6 8 0 227.57 247.29 11.81 o 7 8 0 0.84 -1.05 10.89 o 8 8 0 160.68 159.80 12.81 o 9 8 0 325.95 296.67 13.74 o 1 9 0 5082.00 5308.93 51.04 o 2 9 0 119.05 133.46 12.53 o 3 9 0 1084.56 1004.33 28.57 o 4 9 0 4251.17 4148.57 95.48 o 5 9 0 1916.39 1969.47 50.61 o 6 9 0 40.44 46.37 10.99 o 7 9 0 1.58 3.90 11.24 o 8 9 0 47.52 52.08 13.78 o 9 9 0 364.13 380.12 13.71 o 0 10 0 7333.03 6265.27 115.35 o 1 10 0 21.02 62.39 14.00 o 2 10 0 801.40 807.58 15.71 o 3 10 0 4922.81 4665.04 109.67 o 4 10 0 219.06 249.12 11.93 o 5 10 0 25.86 34.38 12.74 o 6 10 0 999.08 873.26 20.90 o 7 10 0 151.16 123.58 12.02 o 8 10 0 225.84 234.44 13.87 o 9 10 0 0.81 -1.94 13.42 o 1 11 0 124.24 164.23 13.06 o 2 11 0 1953.84 2086.91 20.76 o 3 11 0 0.83 12.94 11.06 o 4 11 0 1741.18 1845.15 38.51 o 5 11 0 0.04 8.70 10.61 o 6 11 0 813.12 775.97 26.40 o 7 11 0 80.29 59.21 11.73 o 8 11 0 0.82 6.40 13.14 o 0 12 0 326.18 285.62 15.52 o 1 12 0 795.92 785.89 14.75 o 2 12 0 30.37 30.84 10.38 o 3 12 0 26.40 23.87 10.85 o 4 12 0 253.77 226.80 11.61 o 5 12 0 831.23 867.03 30.67 o 6 12 0 147.64 180.42 9.39 o 7 12 0 147.15 146.99 12.68 o 8 12 0 63.07 45.95 11.90 o 1 13 0 283.65 261.76 10.72 o 2 13 0 739.22 690.17 12.37 o 3 13 0 109.26 94.69 9.83 o 4 13 0 3295.66 3382.20 78.47 o 5 13 0 200.29 204.60 10.34 o 6 13 0 29.13 35.57 10.62 o 7 13 0 36.13 25.73 10.74 o 0 14 0 2498.53 2477.65 69.92 o 1 14 0 37.44 75.12 11.78 o 2 14 0 204.15 190.05 9.89 o 3 14 0 1121.55 1131.34 12.40 o 4 14 0 2.24 0.16 7.78 o 5 14 0 981.47 1136.41 25.09 o 6 14 0 118.91 68.66 8.86 o 7 14 0 4.14 -1.55 10.58 o 1 15 0 17.90 18.64 10.10 o 2 15 0 843.65 807.12 10.87 o 3 15 0 1.65 0.70 9.61 o 4 15 0 216.28 189.69 23.18 o 5 15 0 13.85 20.16 9.99 o 6 15 0 181.12 191.09 11.05 o 0 16 0 520.97 541.55 17.72 o 1 16 0 11.07 14.72 9.95 o 2 16 0 484.02 525.72 13.85 o 3 16 0 350.43 324.58 15.95 o 4 16 0 5.43 11.46 9.80 o 5 16 0 174.49 158.53 10.39 o 1 17 0 78.74 71.79 9.65 o 2 17 0 15.79 25.60 13.08 o 3 17 0 0.08 -8.23 8.45 o 4 17 0 393.67 363.23 12.22 o 0 18 0 98.56 69.82 17.33 o 1 18 0 16.40 14.59 8.89 o 2 18 0 119.89 105.18 11.13 o 1 0 1 17020.17 20531.59 127.07 o 2 0 1 3776.71 4679.46 51.43 o 3 0 1 4622.92 4674.03 37.21 o 4 0 1 2900.54 2977.12 36.34 o 5 0 1 391.56 376.97 16.20 o 6 0 1 1070.89 1012.30 17.47 o 7 0 1 72.90 68.56 10.98 o 8 0 1 685.33 686.29 12.16 o 9 0 1 135.28 124.60 10.14 o 10 0 1 642.43 728.94 21.76 o -10 1 1 74.87 62.75 10.89 o -9 1 1 344.54 392.92 11.02 o -8 1 1 1050.98 1057.18 13.57 o -7 1 1 557.90 583.88 15.86 o -6 1 1 1232.64 1315.90 15.95 o -5 1 1 7178.79 7144.46 57.49 o -4 1 1 5046.68 5063.67 41.09 o -3 1 1 1107.87 1009.42 22.63 o -2 1 1 11354.41 12244.87 197.61 o -1 1 1 883.64 1295.61 26.65 o 1 1 1 682.18 1005.60 24.97 o 2 1 1 10405.93 11189.89 70.25 o 3 1 1 1503.35 1419.55 32.63 o 4 1 1 5697.64 5682.84 31.08 o 5 1 1 6400.40 6435.94 44.80 o 6 1 1 1007.00 1087.48 17.15 o 7 1 1 694.32 741.57 19.91 o 8 1 1 1029.92 1075.29 12.96 o 9 1 1 366.53 411.29 11.06 o 10 1 1 70.98 54.81 10.90 o -10 2 1 636.02 681.94 22.39 o -9 2 1 261.04 274.95 11.28 o -8 2 1 244.32 247.44 11.90 o -7 2 1 428.10 477.70 13.24 o -6 2 1 259.74 295.39 13.79 o -5 2 1 1580.37 1780.30 20.11 o -4 2 1 3263.94 3194.90 25.42 o -3 2 1 11688.50 12100.57 131.80 o -2 2 1 21336.02 23501.40 256.62 o -1 2 1 423.13 629.47 21.91 o 0 2 1 496.29 542.57 26.24 o 1 2 1 449.86 670.31 23.27 o 2 2 1 21952.17 24024.04 260.50 o 3 2 1 11436.33 11605.03 186.40 o 4 2 1 3875.61 3845.70 71.60 o 5 2 1 1569.22 1793.17 21.80 o 6 2 1 146.56 177.60 12.98 o 7 2 1 348.90 379.70 12.95 o 8 2 1 244.04 255.27 11.87 o 9 2 1 287.79 307.97 10.39 o 10 2 1 592.15 657.64 12.66 o -10 3 1 325.24 340.74 11.49 o -9 3 1 532.01 487.86 12.65 o -8 3 1 63.42 56.60 11.07 o -7 3 1 402.34 462.79 13.01 o -6 3 1 1002.02 958.96 15.32 o -5 3 1 4214.48 4517.85 55.55 o -4 3 1 835.46 661.99 16.45 o -3 3 1 13351.11 14162.94 135.09 o -2 3 1 542.93 519.35 15.89 o 0 3 1 97.14 177.17 22.25 o 2 3 1 682.50 648.76 18.59 o 3 3 1 13726.63 14398.08 163.83 o 4 3 1 784.32 590.14 18.14 o 5 3 1 4084.41 4434.77 87.35 o 6 3 1 982.10 926.00 14.88 o 7 3 1 475.84 530.80 13.14 o 8 3 1 68.33 67.82 11.48 o 9 3 1 496.33 435.18 11.87 o 10 3 1 358.33 360.38 13.75 o -10 4 1 144.64 150.25 12.06 o -9 4 1 37.94 31.76 10.05 o -8 4 1 972.27 948.28 13.92 o -7 4 1 289.37 298.24 12.52 o -6 4 1 4607.02 4706.08 36.80 o -5 4 1 6681.09 6555.61 73.78 o -4 4 1 3603.28 3852.18 35.57 o -3 4 1 3011.21 3333.76 44.78 o -2 4 1 5203.91 5541.54 108.80 o -1 4 1 21934.15 23354.68 516.73 o 1 4 1 21563.69 23054.91 463.32 o 2 4 1 4992.25 5246.22 68.83 o 3 4 1 3444.61 3751.44 63.34 o 4 4 1 3925.93 4152.09 36.40 o 5 4 1 6569.93 6374.92 82.24 o 6 4 1 4559.84 4688.72 67.04 o 7 4 1 233.37 244.10 12.71 o 8 4 1 1021.86 999.23 32.72 o 9 4 1 56.24 38.06 10.19 o 10 4 1 157.11 148.58 11.15 o -10 5 1 112.06 115.02 11.39 o -9 5 1 28.02 39.83 11.96 o -8 5 1 814.93 827.36 12.96 o -7 5 1 387.35 395.56 11.65 o -6 5 1 710.11 720.63 14.03 o -5 5 1 2602.71 2901.63 41.44 o -4 5 1 4681.91 4740.60 57.69 o -3 5 1 4934.53 4825.56 94.36 o -2 5 1 644.18 763.93 25.92 o -1 5 1 8182.27 8463.93 227.72 o 0 5 1 76.13 101.95 19.54 o 1 5 1 7919.52 7980.62 179.18 o 2 5 1 450.96 541.88 15.67 o 3 5 1 4936.66 4776.95 94.74 o 4 5 1 4872.81 4951.67 78.54 o 5 5 1 2760.33 3060.28 52.12 o 6 5 1 561.65 565.08 13.62 o 7 5 1 362.69 361.80 11.52 o 8 5 1 916.29 933.50 17.67 o 9 5 1 49.40 50.22 12.05 o 10 5 1 90.72 83.55 12.15 o -10 6 1 101.54 116.38 11.23 o -9 6 1 42.95 57.59 11.60 o -8 6 1 114.77 122.16 11.01 o -7 6 1 83.53 82.08 11.25 o -6 6 1 1148.20 1068.58 13.99 o -5 6 1 6165.02 6320.03 88.18 o -4 6 1 2492.47 2524.31 27.80 o -3 6 1 736.19 662.87 23.62 o -2 6 1 3666.08 3566.79 97.23 o -1 6 1 439.02 473.20 16.54 o 0 6 1 115.33 48.74 15.19 o 1 6 1 609.85 652.04 17.09 o 2 6 1 4050.03 3965.67 80.46 o 3 6 1 932.63 837.58 22.03 o 4 6 1 2594.77 2633.40 43.33 o 5 6 1 6470.21 6451.77 116.26 o 6 6 1 1242.72 1152.01 19.42 o 7 6 1 39.25 40.37 12.26 o 8 6 1 83.33 78.08 11.76 o 9 6 1 69.76 78.94 13.65 o 10 6 1 92.43 100.12 13.13 o -9 7 1 120.39 132.07 13.66 o -8 7 1 143.51 142.14 12.26 o -7 7 1 343.90 371.78 16.36 o -6 7 1 1140.86 1257.38 18.18 o -5 7 1 852.39 848.82 13.88 o -4 7 1 2936.53 2855.82 74.13 o -3 7 1 383.55 408.59 12.88 o -2 7 1 2821.83 2664.19 72.39 o -1 7 1 6236.65 6179.06 143.99 o 0 7 1 6064.27 6270.04 71.73 o 1 7 1 6553.74 6419.46 124.20 o 2 7 1 3204.55 3051.68 87.36 o 3 7 1 405.54 442.65 13.01 o 4 7 1 2801.33 2694.03 65.54 o 5 7 1 907.12 884.21 21.87 o 6 7 1 1223.15 1305.61 31.36 o 7 7 1 316.66 308.14 13.57 o 8 7 1 124.28 118.76 12.15 o 9 7 1 120.29 131.06 14.25 o -9 8 1 164.03 123.60 11.82 o -8 8 1 564.96 599.62 17.55 o -7 8 1 484.25 488.56 13.27 o -6 8 1 1133.85 1108.13 30.10 o -5 8 1 953.60 963.42 26.93 o -4 8 1 482.14 489.11 17.28 o -3 8 1 721.02 646.07 16.86 o -2 8 1 2470.96 2405.12 68.98 o -1 8 1 5884.41 5984.21 62.55 o 0 8 1 10205.98 9255.41 97.65 o 1 8 1 6104.37 6249.56 81.13 o 2 8 1 2847.83 2799.42 62.12 o 3 8 1 652.38 589.94 14.44 o 4 8 1 338.79 357.17 12.91 o 5 8 1 1006.76 1004.00 23.63 o 6 8 1 1157.06 1145.82 24.68 o 7 8 1 413.61 417.54 12.91 o 8 8 1 566.92 595.08 28.27 o 9 8 1 179.58 166.04 13.01 o -9 9 1 88.15 84.15 11.43 o -8 9 1 466.08 457.13 15.27 o -7 9 1 135.50 125.90 11.79 o -6 9 1 692.22 692.32 12.94 o -5 9 1 750.52 866.61 29.22 o -4 9 1 817.91 779.98 13.92 o -3 9 1 501.41 479.15 15.60 o -2 9 1 1454.53 1448.46 37.35 o -1 9 1 491.70 506.21 13.46 o 0 9 1 57.48 67.27 14.21 o 1 9 1 553.38 575.86 12.88 o 2 9 1 1620.97 1636.96 20.80 o 3 9 1 391.11 370.33 11.72 o 4 9 1 720.78 674.22 19.09 o 5 9 1 780.61 871.44 19.35 o 6 9 1 591.04 590.51 15.47 o 7 9 1 154.64 149.99 11.77 o 8 9 1 454.20 423.55 14.30 o 9 9 1 98.71 99.53 12.67 o -9 10 1 253.14 264.22 14.57 o -8 10 1 98.73 134.95 13.47 o -7 10 1 398.57 425.64 12.52 o -6 10 1 591.79 602.52 14.99 o -5 10 1 1567.31 1494.38 29.92 o -4 10 1 1007.81 1002.55 22.00 o -3 10 1 1053.57 1016.47 13.38 o -2 10 1 2741.19 2629.53 35.51 o -1 10 1 3024.00 2694.82 33.64 o 0 10 1 598.14 513.28 15.05 o 1 10 1 2781.77 2469.77 31.32 o 2 10 1 3012.82 2939.34 48.65 o 3 10 1 1066.20 1003.05 32.78 o 4 10 1 1067.73 1045.37 27.22 o 5 10 1 1434.65 1335.13 37.78 o 6 10 1 533.01 560.49 15.13 o 7 10 1 409.51 408.46 12.68 o 8 10 1 118.37 145.02 12.98 o 9 10 1 274.59 272.54 14.94 o -8 11 1 127.68 113.49 11.92 o -7 11 1 311.80 325.08 13.95 o -6 11 1 1196.07 1240.10 33.67 o -5 11 1 438.27 373.93 12.06 o -4 11 1 138.29 143.62 11.57 o -3 11 1 12.68 8.94 10.35 o -2 11 1 623.22 612.47 15.61 o -1 11 1 3026.17 3067.48 51.86 o 0 11 1 384.64 400.32 12.49 o 1 11 1 3255.55 3249.88 20.30 o 2 11 1 567.33 562.60 12.11 o 3 11 1 29.09 42.65 10.33 o 4 11 1 124.89 145.47 11.61 o 5 11 1 441.40 377.67 11.65 o 6 11 1 1176.86 1257.14 18.72 o 7 11 1 357.40 360.03 11.71 o 8 11 1 119.08 108.22 12.58 o -8 12 1 332.08 352.22 18.44 o -7 12 1 365.31 379.88 12.27 o -6 12 1 105.00 77.75 9.92 o -5 12 1 277.29 295.46 11.09 o -4 12 1 1121.63 1052.89 29.12 o -3 12 1 330.58 317.16 11.46 o -2 12 1 565.10 590.17 12.12 o -1 12 1 1785.12 1799.62 15.90 o 0 12 1 304.54 284.77 13.15 o 1 12 1 2012.49 2033.17 32.01 o 2 12 1 644.73 695.77 14.27 o 3 12 1 307.67 290.18 10.61 o 4 12 1 1126.67 1046.12 36.82 o 5 12 1 267.74 286.40 9.69 o 6 12 1 101.54 82.78 9.93 o 7 12 1 369.38 369.96 12.21 o 8 12 1 342.42 357.60 13.92 o -7 13 1 179.30 194.96 9.95 o -6 13 1 59.32 53.85 10.46 o -5 13 1 114.83 111.06 9.19 o -4 13 1 463.08 499.44 16.92 o -3 13 1 119.60 155.02 9.93 o -2 13 1 331.31 304.61 11.48 o -1 13 1 364.18 369.53 11.00 o 0 13 1 14.20 12.78 10.75 o 1 13 1 347.09 357.85 11.73 o 2 13 1 297.45 267.25 10.56 o 3 13 1 139.95 164.42 10.09 o 4 13 1 449.08 491.52 15.09 o 5 13 1 107.43 107.24 9.19 o 6 13 1 33.91 25.01 11.32 o 7 13 1 186.41 211.30 10.56 o -7 14 1 60.80 41.29 10.35 o -6 14 1 150.68 169.42 11.89 o -5 14 1 271.40 301.53 14.49 o -4 14 1 13.01 24.21 9.30 o -3 14 1 515.17 538.85 11.84 o -2 14 1 146.08 143.71 9.08 o -1 14 1 809.72 982.67 20.13 o 0 14 1 707.78 799.32 22.55 o 1 14 1 712.26 874.35 13.92 o 2 14 1 160.92 157.56 9.75 o 3 14 1 524.50 566.87 17.33 o 4 14 1 15.46 18.10 9.35 o 5 14 1 276.08 296.59 13.47 o 6 14 1 126.75 129.06 11.29 o 7 14 1 56.21 43.36 9.53 o -6 15 1 17.70 27.14 10.47 o -5 15 1 71.00 92.67 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