#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180839 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017097.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_2017097_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'H\%akansson, Mikael' _publ_section_title ; Diphenyldipyridinezinc(II): partial spontaneous resolution of an organometallic reagent ; _journal_coeditor_code GG3194 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m205 _journal_page_last m207 _journal_volume 65 _journal_year 2009 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.9310 _cell_length_b 12.1570 _cell_length_c 6.2921 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file gg3194Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title I _shelx_refln_list_code 4 _shelx_f_calc_maximum 66.66 _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' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -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 4 0 0 1419.93 1319.56 15.66 o 6 0 0 2879.92 2682.67 36.68 o 8 0 0 2470.70 2417.24 38.22 o 10 0 0 9.84 15.01 3.81 o 12 0 0 1070.43 1047.42 50.23 o 14 0 0 87.32 111.60 6.30 o 2 1 0 269.43 261.06 3.82 o 4 1 0 0.46 3.26 2.12 o 5 1 0 2200.01 2033.76 22.44 o 6 1 0 100.68 103.98 2.57 o 7 1 0 2331.44 2279.48 32.15 o 8 1 0 268.05 288.60 4.26 o 9 1 0 2196.97 2238.84 25.70 o 10 1 0 226.40 225.58 4.63 o 11 1 0 816.65 811.05 8.73 o 12 1 0 14.58 15.01 2.59 o 13 1 0 514.10 536.25 7.51 o 14 1 0 11.40 9.41 1.99 o 1 2 0 101.80 104.48 4.28 o 2 2 0 336.24 346.74 7.30 o 3 2 0 285.97 282.36 3.77 o 4 2 0 1119.38 994.44 11.35 o 5 2 0 45.78 48.50 1.76 o 6 2 0 4443.03 4281.25 75.30 o 7 2 0 34.98 36.10 2.06 o 8 2 0 1896.23 1801.07 17.41 o 9 2 0 3.48 5.09 2.02 o 10 2 0 359.54 363.72 6.25 o 11 2 0 462.75 484.23 6.85 o 12 2 0 2268.74 2208.85 41.16 o 13 2 0 118.07 119.47 4.68 o 14 2 0 715.28 718.63 13.00 o 1 3 0 1293.50 1200.81 17.59 o 2 3 0 106.09 114.49 3.02 o 4 3 0 844.96 890.80 12.61 o 5 3 0 2394.53 2210.65 26.39 o 6 3 0 695.09 716.13 9.56 o 7 3 0 427.37 401.95 9.11 o 8 3 0 72.90 62.66 2.23 o 9 3 0 740.35 686.95 14.68 o 10 3 0 200.78 198.49 4.12 o 11 3 0 81.38 81.44 3.29 o 12 3 0 12.71 11.25 2.22 o 13 3 0 447.24 464.02 6.52 o 14 3 0 22.30 15.54 3.35 o 1 4 0 15.27 13.06 1.01 o 2 4 0 1616.85 1443.30 50.64 o 3 4 0 213.47 225.34 8.86 o 5 4 0 605.29 641.64 7.62 o 6 4 0 2461.75 2404.99 26.93 o 7 4 0 7.77 9.39 1.30 o 8 4 0 715.35 683.44 16.75 o 9 4 0 36.06 36.05 2.75 o 10 4 0 209.36 212.54 3.83 o 11 4 0 62.50 68.47 2.97 o 12 4 0 173.86 171.28 4.22 o 13 4 0 3.96 3.30 2.43 o 1 5 0 945.56 875.65 9.55 o 2 5 0 79.29 84.23 5.03 o 3 5 0 1046.08 907.49 14.66 o 4 5 0 212.56 224.09 12.90 o 5 5 0 625.09 509.43 9.01 o 6 5 0 143.33 172.53 6.37 o 7 5 0 908.30 852.82 10.15 o 8 5 0 47.83 52.33 1.99 o 9 5 0 1341.26 1377.41 20.58 o 10 5 0 14.43 15.48 2.71 o 11 5 0 303.91 318.73 11.39 o 12 5 0 36.12 33.13 2.57 o 13 5 0 443.11 437.73 9.54 o 0 6 0 2118.48 2011.49 35.70 o 1 6 0 159.10 161.76 6.17 o 3 6 0 1394.97 1538.17 18.90 o 5 6 0 0.07 3.95 5.45 o 6 6 0 1409.18 1350.81 18.72 o 7 6 0 55.85 51.20 1.83 o 8 6 0 659.89 678.89 15.14 o 9 6 0 6.39 7.26 1.34 o 10 6 0 610.27 628.96 7.27 o 11 6 0 74.27 74.29 2.60 o 12 6 0 251.49 254.01 4.30 o 13 6 0 36.06 40.38 3.25 o 1 7 0 2566.57 2439.73 61.13 o 2 7 0 8.45 8.25 0.86 o 3 7 0 1447.56 1407.27 19.80 o 4 7 0 0.85 1.39 4.02 o 5 7 0 1402.31 1411.75 19.80 o 6 7 0 6.02 10.97 3.49 o 7 7 0 1838.26 1736.56 32.76 o 8 7 0 0.00 3.28 7.15 o 9 7 0 730.63 731.09 12.13 o 10 7 0 133.03 138.03 2.57 o 11 7 0 1212.81 1256.45 30.44 o 12 7 0 49.70 51.78 3.11 o 0 8 0 1877.22 1781.30 23.70 o 1 8 0 9.63 17.63 1.36 o 2 8 0 1271.59 1184.70 14.44 o 3 8 0 8.37 10.06 2.66 o 4 8 0 666.48 645.57 10.49 o 5 8 0 282.53 289.25 7.32 o 6 8 0 1006.27 935.15 36.67 o 7 8 0 23.97 25.86 4.29 o 8 8 0 1623.45 1517.93 35.33 o 9 8 0 13.34 30.74 6.18 o 10 8 0 1171.03 1129.01 52.75 o 11 8 0 0.71 5.87 6.84 o 12 8 0 471.46 466.26 11.42 o 1 9 0 4041.76 3934.64 67.62 o 2 9 0 109.96 102.65 2.70 o 3 9 0 555.62 525.34 9.42 o 4 9 0 83.87 85.81 4.69 o 5 9 0 1004.26 1023.26 15.99 o 6 9 0 3.37 4.59 3.46 o 7 9 0 1577.54 1521.84 32.21 o 8 9 0 0.39 1.46 8.18 o 9 9 0 4.97 6.23 4.25 o 10 9 0 89.76 84.57 7.23 o 11 9 0 296.67 287.06 9.40 o 0 10 0 438.42 422.41 16.24 o 1 10 0 112.27 110.76 3.29 o 2 10 0 1070.54 1095.55 12.55 o 3 10 0 88.89 84.00 4.28 o 4 10 0 978.23 971.81 23.26 o 5 10 0 0.25 2.25 5.57 o 6 10 0 604.32 644.44 10.96 o 7 10 0 29.38 24.99 4.00 o 8 10 0 180.95 187.67 7.63 o 9 10 0 62.98 68.98 6.33 o 10 10 0 178.74 214.34 21.48 o 1 11 0 26.35 27.74 1.56 o 2 11 0 129.96 134.83 2.81 o 3 11 0 12.70 12.94 2.57 o 4 11 0 0.00 4.41 5.15 o 5 11 0 726.11 742.29 12.82 o 6 11 0 3.45 5.81 6.98 o 7 11 0 990.04 984.10 14.22 o 8 11 0 38.86 25.77 5.70 o 9 11 0 58.23 78.19 6.49 o 0 12 0 10.93 9.62 1.87 o 1 12 0 553.89 562.32 10.54 o 2 12 0 864.13 921.92 16.95 o 3 12 0 1.09 8.91 5.12 o 4 12 0 389.56 414.47 9.57 o 5 12 0 108.68 122.76 13.26 o 6 12 0 293.08 300.49 16.77 o 7 12 0 49.58 52.51 5.80 o 8 12 0 187.63 175.06 11.82 o 1 13 0 1280.93 1303.10 24.27 o 2 13 0 47.09 44.27 6.26 o 3 13 0 302.61 317.78 7.97 o 4 13 0 18.86 18.82 4.92 o 5 13 0 271.81 288.17 8.87 o 6 13 0 19.26 17.77 3.37 o 0 14 0 70.99 81.39 4.78 o 1 14 0 48.67 48.64 1.75 o 2 14 0 650.21 655.89 9.26 o 3 14 0 9.97 15.54 3.05 o 4 14 0 382.48 405.51 9.01 o 0 0 1 61.28 78.61 3.26 o 3 0 1 1618.42 1542.11 14.73 o 4 0 1 398.79 457.42 11.21 o 6 0 1 705.35 713.75 14.75 o 7 0 1 1755.19 1724.87 16.48 o 8 0 1 99.95 84.69 3.06 o 9 0 1 1033.26 1012.50 17.65 o 10 0 1 144.37 145.41 3.82 o 11 0 1 430.86 424.28 6.09 o 12 0 1 702.13 706.95 8.33 o 13 0 1 1466.60 1506.45 37.62 o 14 0 1 87.82 88.69 5.06 o -14 1 1 524.01 500.99 8.65 o -13 1 1 133.47 132.52 5.56 o -12 1 1 412.79 405.60 7.97 o -11 1 1 57.62 62.57 4.07 o -10 1 1 865.50 873.44 9.17 o -9 1 1 28.85 29.98 2.75 o -8 1 1 1041.23 1012.69 19.95 o -7 1 1 1.83 3.59 3.32 o -6 1 1 1587.19 1540.46 17.72 o -5 1 1 103.84 103.31 3.63 o -3 1 1 2253.99 2227.87 41.30 o -1 1 1 16.45 16.42 0.94 o 0 1 1 1485.61 1570.24 17.41 o 1 1 1 20.18 18.70 0.85 o 5 1 1 93.01 94.74 1.96 o 6 1 1 1793.63 1719.53 19.63 o 7 1 1 1.88 2.37 2.35 o 8 1 1 1037.53 1007.08 24.40 o 9 1 1 20.72 23.34 2.61 o 10 1 1 884.46 876.18 20.80 o 11 1 1 66.77 76.61 3.63 o 12 1 1 326.65 339.15 7.71 o 13 1 1 119.76 126.48 3.86 o 14 1 1 458.27 456.21 11.62 o -14 2 1 1.56 5.58 4.43 o -13 2 1 760.14 766.56 10.63 o -12 2 1 38.27 38.89 4.35 o -11 2 1 455.61 448.62 7.59 o -10 2 1 272.29 255.56 6.97 o -9 2 1 1042.09 1045.30 21.19 o -8 2 1 90.94 87.27 4.39 o -7 2 1 2388.99 2273.20 20.84 o -6 2 1 440.06 472.56 15.37 o -5 2 1 1506.79 1405.33 16.42 o -4 2 1 48.03 49.57 2.29 o -3 2 1 1267.06 1279.05 26.53 o -2 2 1 176.64 184.95 3.55 o 2 2 1 193.72 192.77 4.21 o 3 2 1 972.16 1032.28 10.30 o 4 2 1 36.51 36.86 1.30 o 5 2 1 1563.07 1433.37 13.59 o 6 2 1 418.46 445.73 7.11 o 7 2 1 2319.96 2214.41 21.60 o 8 2 1 77.33 78.25 2.41 o 9 2 1 964.87 971.05 8.79 o 10 2 1 279.73 286.26 4.82 o 11 2 1 374.31 394.23 5.28 o 12 2 1 36.63 39.44 2.88 o 13 2 1 670.29 692.25 11.86 o 14 2 1 3.59 4.79 2.00 o -14 3 1 291.34 278.28 9.00 o -13 3 1 40.49 38.56 4.06 o -12 3 1 748.68 741.98 22.56 o -11 3 1 39.19 41.57 3.67 o -10 3 1 1141.17 1120.17 44.02 o -9 3 1 639.30 614.04 22.96 o -8 3 1 2823.28 2671.14 49.53 o -7 3 1 106.46 104.72 3.65 o -6 3 1 899.93 839.87 9.89 o -5 3 1 43.23 51.30 2.61 o -4 3 1 1599.27 1525.11 20.47 o -3 3 1 208.87 214.65 4.50 o -2 3 1 1842.07 1875.94 22.96 o -1 3 1 2359.52 2412.07 42.69 o 0 3 1 1899.39 1810.05 27.25 o 2 3 1 1429.16 1495.70 23.54 o 3 3 1 215.40 210.44 4.49 o 4 3 1 1561.74 1433.49 20.40 o 5 3 1 32.32 38.16 1.42 o 6 3 1 849.66 749.16 12.40 o 7 3 1 116.75 109.42 2.62 o 8 3 1 2612.97 2610.57 20.93 o 9 3 1 618.45 615.10 8.83 o 10 3 1 1208.63 1211.03 18.70 o 11 3 1 47.07 49.28 2.78 o 12 3 1 696.04 738.18 8.08 o 13 3 1 39.68 39.94 2.72 o 14 3 1 262.42 247.48 9.56 o -13 4 1 583.51 585.57 8.91 o -12 4 1 83.91 83.63 4.98 o -11 4 1 704.98 728.10 18.28 o -10 4 1 138.03 141.33 4.99 o -9 4 1 192.97 192.91 4.99 o -8 4 1 299.09 310.27 5.58 o -7 4 1 1421.90 1288.19 39.12 o -6 4 1 302.40 324.46 4.88 o -5 4 1 1230.10 1256.71 14.99 o -4 4 1 32.06 31.81 1.83 o -3 4 1 1410.05 1364.70 17.71 o -2 4 1 534.73 579.77 6.27 o 0 4 1 981.33 1041.87 10.83 o 2 4 1 540.27 573.22 8.78 o 3 4 1 1326.43 1237.42 18.02 o 4 4 1 36.17 35.17 1.10 o 5 4 1 1338.91 1296.19 21.86 o 6 4 1 303.40 322.99 3.81 o 7 4 1 1371.11 1273.71 12.05 o 8 4 1 311.13 309.08 3.86 o 9 4 1 225.44 209.31 3.37 o 10 4 1 130.71 135.44 3.27 o 11 4 1 756.09 757.49 9.18 o 12 4 1 76.64 76.21 2.70 o 13 4 1 669.85 666.05 7.17 o -13 5 1 2.28 3.01 2.58 o -12 5 1 512.70 524.16 8.50 o -11 5 1 30.02 26.57 3.33 o -10 5 1 295.66 306.58 5.49 o -9 5 1 166.91 172.94 4.37 o -8 5 1 713.15 654.94 15.97 o -7 5 1 90.51 87.97 2.75 o -6 5 1 951.54 935.29 12.15 o -5 5 1 87.89 87.04 2.64 o -4 5 1 2377.16 2375.82 29.27 o -3 5 1 428.37 485.74 9.52 o -2 5 1 2016.19 1961.27 22.94 o -1 5 1 463.32 506.57 5.36 o 1 5 1 469.22 511.58 5.75 o 2 5 1 2059.18 1978.02 36.68 o 3 5 1 424.80 454.46 11.83 o 4 5 1 2551.55 2477.94 35.24 o 5 5 1 83.00 82.93 2.01 o 6 5 1 1036.38 955.16 10.34 o 7 5 1 89.78 84.20 1.87 o 8 5 1 640.99 600.67 5.67 o 9 5 1 174.04 181.19 3.25 o 10 5 1 372.18 370.32 4.51 o 11 5 1 38.87 35.87 2.07 o 12 5 1 546.75 556.84 9.57 o 13 5 1 1.39 5.35 2.91 o -13 6 1 498.77 555.36 9.26 o -12 6 1 0.87 4.40 5.20 o -11 6 1 652.79 702.43 33.03 o -10 6 1 15.85 15.05 2.75 o -9 6 1 824.65 872.10 11.84 o -8 6 1 294.73 292.41 5.76 o -7 6 1 1968.14 1955.11 48.78 o -6 6 1 99.60 101.50 2.66 o -5 6 1 1256.84 1205.42 21.46 o -4 6 1 43.31 47.34 1.71 o -3 6 1 561.21 473.30 10.44 o -2 6 1 311.45 355.48 6.56 o -1 6 1 1858.53 1865.12 34.98 o 0 6 1 178.42 185.65 3.98 o 1 6 1 2109.49 2021.14 28.41 o 2 6 1 343.28 375.24 3.90 o 3 6 1 587.06 505.23 7.34 o 4 6 1 38.55 45.33 4.24 o 5 6 1 1391.17 1352.50 24.64 o 6 6 1 88.04 84.34 6.38 o 7 6 1 1993.57 2011.36 26.11 o 8 6 1 322.11 309.21 5.26 o 9 6 1 835.40 842.51 8.12 o 10 6 1 14.71 13.58 1.38 o 11 6 1 629.31 619.09 7.51 o 12 6 1 0.05 2.51 2.76 o 13 6 1 604.82 610.18 16.01 o -12 7 1 306.72 295.87 6.44 o -11 7 1 37.73 39.12 2.77 o -10 7 1 574.49 601.60 8.44 o -9 7 1 139.15 133.20 4.65 o -8 7 1 833.43 822.77 10.43 o -7 7 1 57.40 55.82 5.20 o -6 7 1 2043.22 2089.35 28.70 o -5 7 1 95.75 97.16 4.71 o -4 7 1 693.85 651.69 28.04 o -3 7 1 96.47 104.88 5.14 o -2 7 1 1658.76 1536.65 15.01 o -1 7 1 16.95 14.46 1.42 o 0 7 1 1429.87 1433.11 16.43 o 1 7 1 18.76 16.57 1.24 o 2 7 1 1684.22 1600.64 20.04 o 3 7 1 84.60 83.96 2.26 o 4 7 1 727.94 699.72 14.68 o 5 7 1 112.83 117.60 5.80 o 6 7 1 2082.14 2083.49 27.46 o 7 7 1 64.90 61.97 4.98 o 8 7 1 860.33 854.77 23.01 o 9 7 1 139.12 138.50 3.33 o 10 7 1 627.71 667.04 12.83 o 11 7 1 29.37 21.13 2.32 o 12 7 1 353.72 345.51 4.61 o -11 8 1 258.55 237.63 12.39 o -10 8 1 81.18 77.13 6.25 o -9 8 1 416.51 427.97 25.22 o -8 8 1 35.35 39.23 5.61 o -7 8 1 544.03 562.22 10.52 o -6 8 1 97.24 104.96 5.69 o -5 8 1 1459.08 1435.92 48.19 o -4 8 1 91.49 90.23 4.43 o -3 8 1 2527.84 2487.35 27.12 o -2 8 1 50.45 58.61 1.84 o -1 8 1 1417.22 1365.90 13.26 o 0 8 1 1.87 2.01 2.16 o 1 8 1 1420.99 1333.34 15.22 o 2 8 1 53.37 55.02 1.73 o 3 8 1 2380.96 2475.29 44.84 o 4 8 1 77.00 83.96 7.00 o 5 8 1 1403.86 1368.61 54.30 o 6 8 1 86.08 96.02 11.44 o 7 8 1 541.52 522.33 11.14 o 8 8 1 42.06 43.53 5.31 o 9 8 1 389.14 409.16 11.25 o 10 8 1 70.71 64.53 5.68 o 11 8 1 215.50 222.89 8.23 o -11 9 1 225.10 202.13 9.97 o -10 9 1 625.74 644.74 20.52 o -9 9 1 41.41 30.78 5.46 o -8 9 1 343.44 326.06 9.05 o -7 9 1 310.62 314.70 8.46 o -6 9 1 1246.56 1275.79 33.11 o -5 9 1 72.25 73.45 7.31 o -4 9 1 572.97 555.07 9.28 o -3 9 1 278.67 284.70 4.90 o -2 9 1 1667.72 1604.46 17.03 o -1 9 1 5.19 5.25 1.20 o 0 9 1 424.97 419.30 7.57 o 1 9 1 5.87 5.54 1.04 o 2 9 1 1545.86 1553.04 16.28 o 3 9 1 283.21 290.92 4.75 o 4 9 1 503.91 492.62 12.85 o 5 9 1 62.88 63.10 7.58 o 6 9 1 1228.17 1187.04 19.98 o 7 9 1 302.57 308.58 7.74 o 8 9 1 288.24 282.49 7.72 o 9 9 1 37.92 28.67 5.05 o 10 9 1 565.32 589.17 12.44 o 11 9 1 232.74 210.46 8.45 o -10 10 1 144.71 132.72 7.73 o -9 10 1 831.04 835.14 15.79 o -8 10 1 59.28 52.41 5.38 o -7 10 1 377.85 378.93 9.79 o -6 10 1 49.92 45.16 5.68 o -5 10 1 395.12 386.86 8.33 o -4 10 1 5.10 4.91 1.95 o -3 10 1 866.48 869.16 11.05 o -2 10 1 306.30 300.54 3.49 o -1 10 1 863.90 854.70 10.50 o 0 10 1 9.63 7.44 1.31 o 1 10 1 756.29 756.77 7.51 o 2 10 1 331.47 338.60 4.24 o 3 10 1 877.12 859.92 18.44 o 4 10 1 8.65 11.50 4.26 o 5 10 1 467.24 476.43 14.05 o 6 10 1 45.70 44.36 6.31 o 7 10 1 426.40 438.73 16.32 o 8 10 1 60.08 52.87 4.92 o 9 10 1 790.31 759.62 12.74 o 10 10 1 149.89 155.99 12.32 o -9 11 1 42.67 37.55 4.93 o -8 11 1 444.77 465.01 11.66 o -7 11 1 122.58 116.46 5.29 o -6 11 1 507.34 520.66 8.56 o -5 11 1 63.68 65.01 5.59 o -4 11 1 202.73 209.00 5.74 o -3 11 1 37.91 35.66 2.80 o -2 11 1 779.31 762.52 6.97 o -1 11 1 993.23 977.43 11.83 o 0 11 1 1458.89 1442.05 19.29 o 1 11 1 983.30 970.93 9.63 o 2 11 1 749.46 744.86 9.15 o 3 11 1 41.42 41.06 4.77 o 4 11 1 277.63 287.49 8.82 o 5 11 1 62.01 60.46 6.07 o 6 11 1 538.22 578.78 15.26 o 7 11 1 124.50 111.01 9.10 o 8 11 1 405.05 429.20 13.68 o 9 11 1 39.07 35.41 7.46 o -8 12 1 18.06 17.14 3.04 o -7 12 1 464.51 440.60 15.53 o -6 12 1 8.39 5.24 2.06 o -5 12 1 292.59 305.99 6.67 o -4 12 1 74.49 69.35 3.99 o -3 12 1 548.25 516.79 18.85 o -2 12 1 288.13 280.51 4.50 o -1 12 1 420.96 425.81 5.15 o 0 12 1 1.98 3.19 2.89 o 1 12 1 308.39 312.30 6.71 o 2 12 1 278.52 294.49 4.12 o 3 12 1 579.32 600.07 14.07 o 4 12 1 65.14 64.45 6.40 o 5 12 1 296.66 319.73 11.69 o 6 12 1 12.87 12.42 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