#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016381.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_2016381_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'H\%akansson, Mikael' _publ_section_title ; Slow atmospheric oxidation of diphenylzinc: di-\m-phenoxido-bis[(diethyl ether)phenylzinc(II)] ; _journal_coeditor_code GG3123 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m10 _journal_page_last m12 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.814 _cell_angle_gamma 90.000 _cell_length_a 8.5115 _cell_length_b 12.8018 _cell_length_c 14.1277 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file gg3123Isup2.hkl _[local]_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 98.58 _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+1/2, -z+1/2' '-x, -y, -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 4 0 0 1802.55 1629.62 38.19 o 6 0 0 4907.63 4813.98 47.74 o 8 0 0 58.71 64.12 7.76 o 10 0 0 655.11 545.05 17.34 o 2 1 0 359.02 394.84 6.20 o 3 1 0 814.91 909.11 22.43 o 4 1 0 1236.11 1370.67 24.87 o 5 1 0 1851.35 1904.39 24.68 o 6 1 0 183.43 193.41 7.37 o 7 1 0 1799.68 1721.48 34.51 o 8 1 0 573.20 584.80 12.24 o 9 1 0 168.23 180.28 9.32 o 10 1 0 362.09 387.94 10.45 o 2 2 0 183.04 193.05 10.01 o 3 2 0 913.66 923.29 9.39 o 4 2 0 22.43 6.57 2.51 o 5 2 0 787.33 903.77 11.49 o 6 2 0 71.33 35.74 5.62 o 7 2 0 563.24 597.74 11.10 o 8 2 0 40.84 35.94 4.12 o 9 2 0 1894.08 1910.67 21.61 o 10 2 0 22.60 21.85 5.65 o 2 3 0 932.22 812.27 30.14 o 3 3 0 1575.01 1319.80 27.07 o 4 3 0 23.18 11.91 2.48 o 5 3 0 3072.90 3113.37 30.43 o 6 3 0 2529.99 2446.60 34.42 o 7 3 0 824.29 861.61 15.55 o 8 3 0 51.04 60.48 4.97 o 9 3 0 274.91 246.18 10.03 o 1 4 0 1116.16 1071.18 14.34 o 3 4 0 45.58 68.23 4.16 o 5 4 0 534.08 596.10 11.28 o 6 4 0 2297.95 2296.02 60.94 o 7 4 0 62.70 59.53 6.15 o 8 4 0 686.73 714.56 11.66 o 9 4 0 2.52 5.93 6.97 o 1 5 0 1860.72 1638.90 34.69 o 2 5 0 72.50 88.20 3.17 o 4 5 0 811.37 924.79 17.27 o 5 5 0 2199.00 2193.85 38.66 o 6 5 0 248.33 229.67 6.18 o 7 5 0 1562.20 1487.32 67.39 o 8 5 0 242.94 270.38 12.77 o 9 5 0 307.56 309.33 8.93 o 0 6 0 83.08 53.67 2.83 o 2 6 0 1.88 13.16 3.31 o 3 6 0 1892.01 1964.73 71.32 o 4 6 0 191.22 208.54 5.40 o 5 6 0 882.52 858.19 11.34 o 6 6 0 1729.68 1747.54 21.33 o 7 6 0 464.20 464.79 9.78 o 8 6 0 13.18 11.46 3.77 o 9 6 0 389.79 343.40 8.59 o 1 7 0 2862.41 2845.51 27.47 o 2 7 0 242.43 320.61 5.01 o 3 7 0 184.85 173.72 4.26 o 4 7 0 1448.11 1408.75 42.14 o 5 7 0 1204.04 1299.89 21.79 o 6 7 0 30.25 30.94 4.56 o 7 7 0 5.93 10.47 2.85 o 8 7 0 553.14 562.40 15.03 o 9 7 0 325.97 298.27 9.25 o 1 8 0 579.03 526.01 7.57 o 2 8 0 4080.74 3776.32 45.87 o 3 8 0 782.09 691.90 25.67 o 4 8 0 3468.87 3475.63 28.09 o 5 8 0 207.28 250.47 8.75 o 6 8 0 1163.31 1241.58 44.57 o 7 8 0 1.40 8.10 8.40 o 8 8 0 814.37 852.69 19.60 o 1 9 0 5560.45 4910.81 60.84 o 2 9 0 284.59 316.17 6.00 o 3 9 0 2865.62 2965.24 32.93 o 4 9 0 770.19 753.89 12.59 o 5 9 0 1692.77 1763.98 26.44 o 6 9 0 102.94 102.01 5.93 o 7 9 0 233.07 206.33 9.66 o 8 9 0 241.68 211.83 8.43 o 0 10 0 174.40 144.59 6.75 o 1 10 0 587.40 614.51 21.31 o 2 10 0 1755.66 1815.58 52.53 o 3 10 0 104.47 91.22 3.55 o 4 10 0 663.21 614.41 8.51 o 5 10 0 172.19 188.20 6.59 o 6 10 0 43.75 58.37 3.47 o 7 10 0 520.00 623.64 10.81 o 1 11 0 338.25 370.00 9.24 o 2 11 0 7.24 10.10 2.95 o 3 11 0 1.80 5.18 2.55 o 4 11 0 4.88 6.41 1.50 o 5 11 0 623.82 618.48 10.59 o 6 11 0 331.98 328.54 7.58 o 7 11 0 171.33 208.17 7.25 o 0 12 0 421.12 395.07 38.20 o 1 12 0 669.62 656.38 9.46 o 2 12 0 2420.21 2474.59 23.83 o 3 12 0 92.68 90.26 3.90 o 4 12 0 1426.73 1393.63 33.03 o 5 12 0 16.81 11.73 2.64 o 6 12 0 862.44 763.69 19.22 o 1 13 0 2636.43 2681.19 59.07 o 2 13 0 41.28 34.22 3.47 o 3 13 0 1276.19 1342.12 30.67 o 4 13 0 148.24 168.77 6.58 o 5 13 0 1164.54 1159.06 20.81 o 0 14 0 422.58 414.09 28.79 o 1 14 0 142.26 140.33 4.98 o 2 14 0 1038.51 1095.93 12.34 o 3 14 0 294.98 290.05 10.73 o 4 14 0 116.72 115.22 4.72 o 1 15 0 3.16 3.65 2.40 o 2 15 0 158.06 167.67 7.33 o -9 0 1 53.40 69.83 9.45 o -7 0 1 2944.35 2754.71 45.02 o -5 0 1 1953.90 1700.51 73.69 o 3 0 1 1635.42 1629.37 47.03 o 5 0 1 6591.79 7128.98 104.80 o 7 0 1 1101.28 1009.90 40.05 o 9 0 1 893.42 955.92 46.39 o -10 1 1 162.58 146.44 6.80 o -9 1 1 385.50 383.86 9.71 o -8 1 1 476.81 441.44 9.94 o -7 1 1 205.69 177.40 7.50 o -6 1 1 968.20 1024.95 27.72 o -5 1 1 1001.62 893.46 19.81 o -4 1 1 2361.31 2418.18 24.17 o -3 1 1 998.80 1266.17 12.11 o -2 1 1 2100.42 2152.19 39.08 o -1 1 1 1181.05 1259.12 22.23 o 1 1 1 175.77 234.07 2.77 o 3 1 1 3500.57 3631.32 47.05 o 4 1 1 4160.76 3915.63 40.08 o 5 1 1 62.63 88.06 5.08 o 6 1 1 894.17 898.45 29.95 o 7 1 1 357.97 374.73 10.52 o 8 1 1 544.60 564.50 11.37 o 9 1 1 166.99 166.66 9.62 o 10 1 1 272.28 265.87 10.86 o -10 2 1 814.09 804.90 13.55 o -9 2 1 0.19 5.00 10.61 o -8 2 1 779.05 819.46 12.87 o -7 2 1 25.19 13.69 3.25 o -6 2 1 923.58 918.54 23.41 o -5 2 1 220.59 182.16 5.48 o -4 2 1 2031.17 1899.51 27.36 o -3 2 1 10.35 6.27 4.08 o -2 2 1 901.69 1027.61 24.55 o 0 2 1 310.28 276.46 5.82 o 2 2 1 1114.06 1254.47 16.88 o 3 2 1 5.73 -8.72 9.02 o 4 2 1 3045.46 3197.09 41.95 o 5 2 1 126.72 79.49 4.54 o 6 2 1 130.56 107.61 5.84 o 7 2 1 41.63 29.73 5.43 o 8 2 1 789.39 826.39 12.81 o 9 2 1 2.30 10.50 5.64 o -10 3 1 19.92 14.17 5.31 o -9 3 1 487.67 516.97 11.03 o -8 3 1 421.17 434.31 9.97 o -7 3 1 1541.98 1489.66 35.04 o -6 3 1 3477.84 3098.49 45.51 o -5 3 1 549.29 627.39 16.11 o -4 3 1 1247.13 1404.46 28.50 o -3 3 1 297.02 234.38 5.90 o -1 3 1 256.26 226.83 18.27 o 0 3 1 460.87 466.34 15.83 o 1 3 1 100.13 157.54 18.36 o 3 3 1 5.40 29.58 5.37 o 5 3 1 164.60 179.16 7.46 o 6 3 1 2267.62 2284.64 21.30 o 7 3 1 371.27 379.39 9.15 o 8 3 1 411.41 419.97 11.04 o 9 3 1 383.79 399.05 11.20 o -9 4 1 659.70 660.11 14.42 o -8 4 1 17.03 11.06 3.63 o -7 4 1 603.28 584.39 13.68 o -6 4 1 396.37 380.43 11.04 o -5 4 1 5511.42 5796.16 146.41 o -4 4 1 0.88 -3.74 4.71 o -2 4 1 113.26 144.26 3.69 o 0 4 1 2131.38 1905.17 33.53 o 2 4 1 1356.80 1368.52 25.47 o 3 4 1 4151.38 4027.75 115.60 o 4 4 1 82.58 99.65 4.58 o 5 4 1 8694.39 8966.82 141.32 o 6 4 1 125.35 126.20 6.89 o 7 4 1 893.40 875.08 15.49 o 8 4 1 20.50 25.01 5.51 o 9 4 1 499.34 503.66 12.19 o -9 5 1 72.32 54.74 5.13 o -8 5 1 634.09 603.51 16.68 o -7 5 1 15.19 20.90 5.13 o -6 5 1 896.23 899.59 32.23 o -5 5 1 1455.80 1315.32 19.45 o -4 5 1 4877.59 4652.10 64.02 o -3 5 1 2422.94 2730.30 35.58 o 1 5 1 1296.19 1394.74 14.46 o 2 5 1 6736.08 5596.88 73.96 o 3 5 1 2346.78 2746.44 41.53 o 4 5 1 3955.29 3882.65 38.41 o 5 5 1 1543.65 1537.10 17.51 o 6 5 1 1263.77 1269.92 14.55 o 7 5 1 48.76 42.95 5.19 o 8 5 1 1047.47 1008.19 14.62 o 9 5 1 50.28 34.77 6.27 o -9 6 1 107.76 96.09 5.07 o -8 6 1 1028.26 1097.95 14.22 o -7 6 1 558.30 557.44 9.01 o -6 6 1 1161.89 1184.28 19.00 o -5 6 1 242.22 247.52 6.86 o -4 6 1 353.60 356.97 6.51 o -3 6 1 100.82 104.50 2.99 o -2 6 1 1529.93 1646.23 55.18 o -1 6 1 1265.47 1242.86 15.04 o 0 6 1 20.22 12.63 2.26 o 1 6 1 301.20 319.02 6.24 o 2 6 1 116.84 122.58 4.21 o 3 6 1 926.89 977.05 15.53 o 4 6 1 1128.37 1178.92 38.03 o 5 6 1 80.25 75.46 4.20 o 6 6 1 115.90 120.86 7.23 o 7 6 1 554.26 544.05 9.83 o 8 6 1 639.89 659.57 14.05 o 9 6 1 89.56 85.35 7.71 o -9 7 1 480.10 410.98 10.51 o -8 7 1 102.94 102.52 5.08 o -7 7 1 944.67 947.49 16.45 o -6 7 1 972.95 1036.14 18.48 o -5 7 1 309.86 272.25 7.11 o -4 7 1 532.52 584.29 7.84 o -3 7 1 171.63 167.78 3.93 o -1 7 1 2533.97 2388.83 64.22 o 0 7 1 3165.93 3278.03 113.41 o 1 7 1 230.52 272.38 9.29 o 2 7 1 482.57 474.92 7.64 o 3 7 1 306.70 245.67 5.53 o 4 7 1 731.83 729.53 9.83 o 5 7 1 41.58 50.39 4.33 o 6 7 1 1112.60 1130.37 13.90 o 7 7 1 795.64 846.69 12.65 o 8 7 1 38.03 58.87 5.64 o -8 8 1 100.09 119.04 6.03 o -7 8 1 1008.44 1020.98 16.04 o -6 8 1 68.83 82.64 5.44 o -5 8 1 827.10 784.99 17.12 o -4 8 1 229.03 187.04 5.20 o -3 8 1 2323.60 2340.92 35.84 o -2 8 1 464.44 513.48 16.22 o 0 8 1 2.92 1.55 1.47 o 2 8 1 348.33 368.57 6.90 o 3 8 1 2714.16 2798.93 22.96 o 4 8 1 27.74 29.11 3.52 o 5 8 1 1966.78 1968.51 27.12 o 6 8 1 44.40 29.60 3.38 o 7 8 1 714.53 719.53 12.23 o 8 8 1 54.60 62.35 6.34 o -8 9 1 528.76 464.04 9.80 o -7 9 1 137.93 160.65 8.58 o -6 9 1 718.38 780.87 14.82 o -5 9 1 386.03 397.60 12.51 o -4 9 1 1311.79 1354.26 18.22 o -3 9 1 23.97 23.62 2.75 o -1 9 1 83.52 65.88 3.75 o 1 9 1 282.21 286.98 6.37 o 3 9 1 192.69 224.31 5.91 o 4 9 1 2058.26 1965.62 54.41 o 5 9 1 7.55 11.44 2.77 o 6 9 1 1041.53 1109.24 24.65 o 7 9 1 4.14 9.84 7.82 o 8 9 1 246.72 256.97 8.65 o -7 10 1 28.54 12.80 3.55 o -6 10 1 517.69 541.04 13.65 o -5 10 1 51.26 43.46 3.55 o -4 10 1 714.65 680.98 12.28 o -3 10 1 1082.87 1032.89 30.60 o -2 10 1 17.65 19.78 2.31 o -1 10 1 236.20 245.72 5.08 o 0 10 1 1.74 3.77 4.72 o 1 10 1 621.15 570.55 10.10 o 2 10 1 2.05 7.76 3.08 o 3 10 1 1301.47 1325.48 16.90 o 4 10 1 33.44 36.99 3.88 o 5 10 1 413.67 427.63 7.41 o 6 10 1 115.25 110.50 4.66 o 7 10 1 21.28 15.28 5.63 o -7 11 1 522.55 478.04 19.22 o -6 11 1 252.68 217.23 6.38 o -5 11 1 563.96 618.93 19.39 o -4 11 1 142.55 132.23 5.07 o -3 11 1 73.37 73.41 4.31 o -2 11 1 19.74 12.81 1.83 o -1 11 1 139.07 130.45 3.85 o 0 11 1 2226.58 2126.37 40.84 o 1 11 1 225.64 228.10 4.95 o 2 11 1 97.45 79.73 3.99 o 3 11 1 219.85 199.30 9.47 o 4 11 1 16.71 29.40 2.91 o 5 11 1 595.83 551.11 12.19 o 6 11 1 338.09 323.14 8.26 o 7 11 1 209.79 227.82 7.38 o -6 12 1 115.74 88.01 6.52 o -5 12 1 1946.47 1910.49 67.44 o -4 12 1 8.06 8.40 1.92 o -3 12 1 866.83 899.10 14.15 o -2 12 1 82.50 72.30 4.05 o -1 12 1 1397.46 1365.69 13.44 o 0 12 1 112.04 112.33 4.43 o 1 12 1 2238.40 2517.72 39.25 o 2 12 1 4.61 8.26 2.69 o 3 12 1 1676.30 1740.25 32.03 o 4 12 1 74.98 76.17 5.10 o 5 12 1 829.21 789.02 11.81 o 6 12 1 309.15 311.20 7.12 o -5 13 1 0.83 3.18 4.93 o -4 13 1 1432.43 1383.87 37.70 o -3 13 1 165.86 170.13 5.00 o -2 13 1 1543.44 1621.83 18.61 o -1 13 1 199.84 176.58 4.59 o 0 13 1 2564.91 2445.08 74.22 o 1 13 1 85.22 65.77 4.57 o 2 13 1 3229.40 3483.53 32.45 o 3 13 1 48.17 47.72 3.60 o 4 13 1 530.88 590.40 18.49 o 5 13 1 213.02 194.12 10.50 o -4 14 1 532.62 543.37 14.15 o -3 14 1 415.70 386.29 15.56 o -2 14 1 277.00 278.57 9.53 o -1 14 1 233.20 242.53 4.67 o 0 14 1 1.04 5.01 6.83 o 1 14 1 984.52 1089.60 20.89 o 2 14 1 45.30 45.74 3.23 o 3 14 1 649.56 614.21 18.98 o 4 14 1 81.21 85.07 8.07 o -2 15 1 163.23 142.47 8.33 o -1 15 1 110.01 113.53 4.55 o 0 15 1 0.31 4.16 2.53 o 1 15 1 35.37 34.45 2.62 o 2 15 1 117.24 135.50 6.07 o -10 0 2 207.89 192.77 12.79 o -8 0 2 961.66 939.09 18.09 o -6 0 2 1446.49 1533.91 21.23 o -4 0 2 444.69 383.07 11.03 o 4 0 2 2338.85 1838.97 170.61 o 6 0 2 1980.17 1909.00 22.96 o 8 0 2 785.91 833.20 33.85 o -10 1 2 416.61 404.84 11.26 o -9 1 2 304.78 283.03 9.54 o -8 1 2 562.53 554.76 11.05 o -7 1 2 277.80 278.60 8.39 o -6 1 2 987.78 917.97 22.08 o -5 1 2 3647.14 3550.36 56.19 o -4 1 2 2558.62 2798.32 59.70 o -3 1 2 1318.49 1266.87 12.58 o 0 1 2 536.12 546.37 13.87 o 2 1 2 14.75 8.23 3.89 o 4 1 2 587.51 545.98 8.59 o 5 1 2 655.17 682.15 15.79 o 6 1 2 52.13 52.05 5.31 o 7 1 2 697.95 706.72 11.96 o 8 1 2 705.21 738.15 14.72 o 9 1 2 919.78 1009.01 15.95 o -10 2 2 94.66 92.52 6.32 o -9 2 2 560.73 565.95 10.48 o -8 2 2 13.17 13.04 2.94 o -7 2 2 2490.14 2424.79 24.97 o -6 2 2 0.27 3.83 9.76 o -5 2 2 3336.46 3458.85 61.97 o -4 2 2 0.21 6.11 2.36 o -3 2 2 72.75 67.71 5.50 o -2 2 2 572.19 624.08 10.81 o -1 2 2 194.48 170.59 4.77 o 3 2 2 894.35 967.53 32.02 o 4 2 2 14.93 21.12 3.08 o 5 2 2 359.74 364.37 12.77 o 6 2 2 6.84 4.70 4.62 o 7 2 2 253.87 296.42 8.11 o 8 2 2 7.30 9.72 9.66 o 9 2 2 963.15 964.75 15.81 o -10 3 2 549.40 496.34 12.16 o -9 3 2 342.36 370.80 8.94 o -8 3 2 695.93 679.36 11.55 o -7 3 2 1503.91 1492.54 17.23 o -6 3 2 618.57 624.48 10.50 o -5 3 2 524.34 591.58 14.41 o -4 3 2 3186.90 3077.96 37.52 o -3 3 2 2653.76 2630.62 35.65 o -2 3 2 158.01 192.48 4.62 o 0 3 2 69.81 74.79 8.97 o 2 3 2 810.62 897.99 9.65 o 3 3 2 788.82 898.53 13.99 o 4 3 2 98.99 108.05 6.03 o 5 3 2 4854.85 4878.02 88.65 o 6 3 2 627.58 563.68 10.21 o 7 3 2 374.72 387.31 9.21 o 8 3 2 284.41 318.36 9.95 o 9 3 2 416.65 410.14 11.60 o -9 4 2 35.49 26.11 4.41 o -8 4 2 1071.03 1095.82 15.45 o -7 4 2 44.42 45.36 4.23 o -6 4 2 1454.69 1447.09 23.66 o -5 4 2 21.02 16.32 3.11 o -4 4 2 6055.13 5492.98 78.34 o -3 4 2 2391.74 2417.69 41.12 o 1 4 2 241.26 180.38 5.75 o 3 4 2 497.49 564.87 8.46 o 4 4 2 4625.02 4547.42 54.89 o 5 4 2 424.29 408.49 9.15 o 6 4 2 3320.36 3334.46 129.55 o 7 4 2 120.55 119.13 7.77 o 8 4 2 877.29 920.98 17.10 o 9 4 2 28.35 23.13 7.49 o -9 5 2 74.38 78.23 6.59 o -8 5 2 164.36 159.49 9.23 o -7 5 2 622.44 612.10 11.49 o -6 5 2 2839.06 2939.16 25.17 o -5 5 2 4265.92 4185.02 42.67 o -4 5 2 61.52 68.13 3.44 o -2 5 2 104.49 87.11 2.06 o 2 5 2 60.30 69.52 4.60 o 3 5 2 784.20 707.97 16.34 o 4 5 2 603.77 587.55 9.37 o 5 5 2 4676.07 4707.14 54.13 o 6 5 2 22.24 21.65 4.40 o 7 5 2 1495.30 1525.44 23.62 o 8 5 2 52.55 38.16 6.42 o 9 5 2 620.90 599.48 11.84 o -9 6 2 557.14 553.98 12.60 o -8 6 2 120.50 120.38 5.70 o -7 6 2 934.05 875.90 20.47 o -6 6 2 417.76 419.12 8.12 o -5 6 2 717.27 685.37 29.89 o -4 6 2 1116.51 1189.22 11.69 o -3 6 2 1197.23 1076.09 14.28 o -2 6 2 207.06 288.62 7.10 o 0 6 2 753.90 825.28 22.05 o 1 6 2 158.55 126.66 3.13 o 2 6 2 74.97 133.22 3.11 o 3 6 2 233.20 221.19 5.18 o 4 6 2 57.11 47.12 4.61 o 5 6 2 526.03 544.49 12.21 o 6 6 2 1981.52 2288.35 30.46 o 7 6 2 370.33 410.03 10.02 o 8 6 2 106.43 88.97 5.87 o 9 6 2 372.47 397.72 9.89 o 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