#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/31/2223166.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_2223166_Fobs loop_ _publ_author_name 'Ogawa, Takahiko' 'Kajita, Yuji' 'Masuda, Hideki' _publ_section_title ; Tetrachlorido[(diphenylphosphino)diphenylphosphine oxide-\kO]zirconium(IV) benzene monosolvate ; _journal_coeditor_code NG2624 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1129 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.027 _cell_angle_beta 87.269 _cell_angle_gamma 73.096 _cell_length_a 9.6073 _cell_length_b 10.1521 _cell_length_c 14.0204 _exptl_crystal_F_000 554.00 _reflns_d_resolution_high 0.7687 _[local]_cod_data_source_file ng2624Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _ZrCl4_PPh2POPh2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.79 _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 2 0 0 1827.60 1764.35 22.49 o 3 0 0 4118.94 3944.72 42.96 o 4 0 0 39.18 22.32 6.66 o 5 0 0 2559.14 2501.61 40.28 o 6 0 0 1218.55 1130.60 27.79 o 7 0 0 497.23 470.86 24.70 o 8 0 0 72.21 72.22 30.35 o 9 0 0 979.95 1060.79 40.67 o 10 0 0 398.17 379.63 24.57 o 11 0 0 36.55 40.00 11.40 o -11 1 0 0.23 3.97 6.62 o -10 1 0 10.36 3.46 8.03 o -9 1 0 1131.72 1185.08 42.25 o -8 1 0 485.01 490.69 27.73 o -7 1 0 4.85 12.70 7.54 o -6 1 0 131.90 150.84 19.92 o -5 1 0 1402.09 1399.12 36.04 o -4 1 0 1730.27 1554.85 48.93 o -3 1 0 955.52 910.94 17.88 o -2 1 0 280.89 243.48 8.29 o -1 1 0 38.75 35.19 3.95 o 2 1 0 720.12 632.10 11.61 o 3 1 0 770.77 755.96 14.62 o 4 1 0 41.83 33.72 4.44 o 5 1 0 1249.14 1155.51 38.31 o 6 1 0 2930.00 3084.08 50.27 o 7 1 0 57.32 51.25 10.46 o 8 1 0 474.06 504.88 26.42 o 9 1 0 0.75 1.89 7.04 o 10 1 0 131.47 84.44 24.82 o 11 1 0 660.17 712.77 85.81 o 12 1 0 197.83 182.02 40.90 o -11 2 0 67.51 27.47 11.85 o -10 2 0 163.37 182.98 29.55 o -9 2 0 895.06 930.58 33.65 o -8 2 0 1220.53 1219.67 34.95 o -7 2 0 249.72 244.25 21.52 o -6 2 0 570.64 564.48 26.63 o -5 2 0 2.98 3.69 4.44 o -4 2 0 1601.08 1643.84 38.85 o -3 2 0 1718.90 1451.12 34.77 o -2 2 0 7175.17 6918.63 67.82 o -1 2 0 1485.69 1415.54 16.34 o 0 2 0 4544.34 4521.77 22.25 o 1 2 0 121.84 115.42 4.54 o 2 2 0 25.10 24.07 3.90 o 3 2 0 259.96 226.72 7.33 o 4 2 0 1236.06 1192.92 23.04 o 5 2 0 2001.58 1839.32 67.00 o 6 2 0 2275.33 2170.68 37.85 o 7 2 0 907.18 890.11 23.00 o 8 2 0 376.81 386.09 22.21 o 9 2 0 376.00 395.90 27.65 o 10 2 0 21.45 4.52 4.34 o 11 2 0 326.02 315.38 26.14 o 12 2 0 523.92 420.03 69.82 o -10 3 0 13.77 14.74 12.10 o -9 3 0 162.57 157.80 36.16 o -8 3 0 524.31 528.99 30.33 o -7 3 0 765.85 749.37 31.31 o -6 3 0 136.83 136.44 16.00 o -5 3 0 5.50 20.20 9.23 o -4 3 0 267.96 276.08 17.75 o -3 3 0 452.81 432.80 20.62 o -2 3 0 3363.87 3257.60 78.96 o -1 3 0 227.41 187.46 7.60 o 0 3 0 2.75 6.27 3.16 o 1 3 0 267.73 242.99 9.34 o 2 3 0 2638.98 2573.26 16.25 o 3 3 0 821.10 690.74 15.33 o 4 3 0 2090.41 2123.16 40.57 o 5 3 0 7.60 3.19 2.17 o 6 3 0 337.76 304.32 11.89 o 7 3 0 719.12 658.25 18.45 o 8 3 0 938.36 977.69 33.34 o 9 3 0 149.03 174.79 14.32 o 10 3 0 185.62 184.85 14.56 o 11 3 0 44.95 29.91 14.38 o 12 3 0 18.75 15.12 10.84 o -10 4 0 92.35 95.31 19.71 o -9 4 0 0.54 23.27 21.88 o -8 4 0 21.17 38.39 15.31 o -7 4 0 106.04 130.36 16.71 o -6 4 0 385.83 413.29 23.41 o -5 4 0 2884.16 2996.16 49.24 o -4 4 0 1663.50 1703.72 38.22 o -3 4 0 1592.44 1527.95 33.10 o -2 4 0 79.49 84.22 10.69 o -1 4 0 11.89 6.77 3.35 o 0 4 0 2665.33 2820.84 36.78 o 1 4 0 420.65 376.87 8.29 o 2 4 0 4804.95 4851.61 43.50 o 3 4 0 1597.20 1494.86 34.37 o 4 4 0 2154.56 2091.48 37.98 o 5 4 0 195.20 184.11 5.68 o 6 4 0 201.65 194.37 8.96 o 7 4 0 30.69 22.78 6.41 o 8 4 0 105.96 89.19 12.39 o 9 4 0 510.43 522.13 37.64 o 10 4 0 253.39 288.90 56.07 o 12 4 0 12.73 13.03 6.49 o -9 5 0 16.85 10.65 8.45 o -8 5 0 31.17 20.88 14.78 o -7 5 0 81.37 78.17 18.18 o -6 5 0 172.77 165.35 19.30 o -5 5 0 351.71 344.31 20.79 o -4 5 0 3202.00 3196.91 49.82 o -3 5 0 2241.26 2515.30 98.14 o -2 5 0 411.77 441.44 22.16 o -1 5 0 685.86 720.98 27.76 o 0 5 0 1103.60 1197.43 24.07 o 1 5 0 1280.47 1278.41 35.47 o 2 5 0 2308.47 2335.81 30.71 o 3 5 0 929.02 903.33 20.02 o 4 5 0 175.95 175.68 6.48 o 5 5 0 1.26 7.60 4.62 o 6 5 0 542.94 567.96 24.18 o 7 5 0 369.69 397.85 21.80 o 8 5 0 816.13 906.33 20.27 o 9 5 0 307.72 301.80 14.01 o 10 5 0 509.29 515.08 32.89 o 11 5 0 369.85 384.64 29.43 o 12 5 0 20.27 17.36 6.85 o -8 6 0 146.65 170.16 20.84 o -7 6 0 1090.24 1185.25 46.67 o -6 6 0 662.74 690.70 30.62 o -5 6 0 350.41 373.91 23.39 o -4 6 0 319.29 321.31 21.14 o -3 6 0 851.11 959.90 29.45 o -2 6 0 628.00 602.14 27.13 o -1 6 0 1338.73 1309.18 74.40 o 0 6 0 621.69 552.13 29.51 o 1 6 0 518.40 451.50 32.55 o 2 6 0 2283.99 2295.72 64.35 o 3 6 0 31.61 24.03 4.88 o 4 6 0 339.28 322.71 9.84 o 5 6 0 250.16 235.23 13.52 o 6 6 0 7.98 7.59 8.71 o 7 6 0 1551.48 1669.74 34.80 o 8 6 0 2462.83 2845.63 89.08 o 9 6 0 541.63 566.94 29.71 o 10 6 0 69.17 42.91 13.91 o 11 6 0 50.51 33.19 12.10 o -8 7 0 3.48 37.12 17.54 o -7 7 0 191.82 225.17 22.55 o -6 7 0 1008.64 1034.97 78.06 o -5 7 0 724.68 715.73 30.00 o -4 7 0 4.25 15.56 17.00 o -3 7 0 38.66 37.40 11.80 o -2 7 0 0.22 14.78 10.75 o -1 7 0 1801.57 1872.44 36.92 o 0 7 0 1647.86 1721.18 38.97 o 1 7 0 310.26 320.27 19.32 o 2 7 0 27.64 28.18 17.13 o 3 7 0 693.49 633.53 39.14 o 4 7 0 383.31 372.06 8.67 o 5 7 0 42.47 40.08 4.65 o 6 7 0 17.66 14.58 5.35 o 7 7 0 4.93 0.14 2.78 o 8 7 0 210.29 205.36 18.28 o 9 7 0 654.65 709.87 30.91 o 10 7 0 154.55 118.22 17.31 o -7 8 0 11.30 12.40 9.97 o -6 8 0 29.60 20.11 10.10 o -5 8 0 296.13 310.74 25.43 o -4 8 0 39.66 39.93 16.19 o -3 8 0 0.35 14.72 8.63 o -2 8 0 177.22 191.66 15.98 o -1 8 0 358.11 400.78 27.08 o 0 8 0 921.31 974.46 30.89 o 1 8 0 24.20 8.87 8.29 o 2 8 0 419.09 417.98 20.60 o 3 8 0 0.60 5.97 4.75 o 4 8 0 1287.85 1270.16 29.46 o 5 8 0 2635.86 2833.22 46.13 o 6 8 0 742.45 758.87 16.98 o 7 8 0 6.76 1.84 4.07 o 8 8 0 76.26 96.56 13.90 o -6 9 0 71.98 58.80 15.24 o -5 9 0 167.09 152.40 44.02 o -4 9 0 338.55 334.14 28.48 o -3 9 0 124.43 118.59 15.42 o -2 9 0 0.80 4.37 7.96 o -1 9 0 213.58 216.24 32.89 o 0 9 0 761.70 777.20 25.30 o 1 9 0 1528.20 1479.75 32.23 o 2 9 0 7.57 10.22 6.40 o 3 9 0 103.69 108.05 11.75 o 4 9 0 3.44 13.42 5.41 o 5 9 0 1501.22 1587.16 51.79 o 6 9 0 989.02 1006.48 28.86 o -4 10 0 1013.97 1013.52 59.62 o -3 10 0 752.27 695.30 35.78 o -2 10 0 5.39 10.01 8.47 o -1 10 0 264.44 236.11 19.85 o 0 10 0 347.83 324.04 19.81 o 1 10 0 233.47 235.93 16.57 o 2 10 0 1238.56 1289.38 30.12 o 3 10 0 864.44 926.09 23.86 o 4 10 0 118.05 117.21 19.30 o -3 11 0 469.26 447.16 35.66 o -2 11 0 399.45 432.10 44.47 o -1 11 0 8.32 22.32 14.19 o 0 11 0 122.69 125.90 15.33 o 1 11 0 17.07 18.25 19.03 o 2 11 0 196.02 203.60 22.89 o 3 11 0 681.13 732.56 40.70 o -1 12 0 267.84 236.15 31.96 o 0 12 0 235.58 272.93 33.55 o 1 12 0 71.49 46.58 13.52 o 2 12 0 139.43 134.53 22.67 o -1 -12 1 539.28 554.41 49.21 o 0 -12 1 219.61 192.37 27.59 o -3 -11 1 42.88 45.48 16.56 o -2 -11 1 112.40 92.94 31.33 o -1 -11 1 295.21 339.94 25.59 o 0 -11 1 238.26 237.08 18.27 o 1 -11 1 77.17 79.19 14.65 o 2 -11 1 21.28 30.61 11.42 o 3 -11 1 16.56 21.54 9.91 o -4 -10 1 298.14 266.39 19.36 o -3 -10 1 447.29 423.45 17.94 o -2 -10 1 93.16 76.11 15.19 o -1 -10 1 19.65 10.91 7.22 o 0 -10 1 39.52 40.02 15.36 o 1 -10 1 39.67 25.89 28.01 o 2 -10 1 214.70 222.13 19.07 o 3 -10 1 488.27 455.38 44.80 o 4 -10 1 264.17 287.11 28.28 o -7 -9 1 58.27 62.91 12.42 o -6 -9 1 805.76 785.19 28.72 o -5 -9 1 1773.84 1925.13 30.64 o -4 -9 1 1174.27 1233.22 68.72 o -3 -9 1 619.88 701.07 28.71 o -2 -9 1 335.96 324.68 24.41 o -1 -9 1 327.77 361.87 19.27 o 0 -9 1 18.54 10.79 9.27 o 1 -9 1 42.63 49.95 37.57 o 2 -9 1 0.33 2.87 6.75 o 3 -9 1 262.78 221.42 21.96 o 4 -9 1 781.84 837.19 34.94 o 5 -9 1 243.25 264.13 24.84 o -9 -8 1 43.29 12.87 7.69 o -8 -8 1 135.54 138.40 16.75 o -7 -8 1 297.48 290.13 19.67 o -6 -8 1 627.37 669.49 201.10 o -5 -8 1 881.40 882.96 18.39 o -4 -8 1 0.61 5.48 5.81 o -3 -8 1 212.20 227.29 18.89 o -2 -8 1 47.03 52.55 14.35 o -1 -8 1 1072.85 1104.32 36.12 o 0 -8 1 1882.66 1931.78 40.88 o 1 -8 1 1035.14 1053.83 31.74 o 2 -8 1 432.22 397.82 22.03 o 3 -8 1 291.46 266.30 19.81 o 4 -8 1 1.31 7.13 9.05 o 5 -8 1 73.90 29.22 11.04 o 6 -8 1 117.26 50.36 28.18 o 7 -8 1 91.05 49.96 14.44 o -11 -7 1 50.65 27.61 12.48 o -10 -7 1 39.69 41.04 13.42 o -9 -7 1 202.39 196.14 20.73 o -8 -7 1 62.90 29.33 12.72 o -7 -7 1 64.55 60.08 13.74 o -6 -7 1 163.54 143.63 22.19 o -5 -7 1 1058.56 1075.42 41.08 o -4 -7 1 2508.59 2607.99 26.46 o -3 -7 1 418.56 450.26 14.69 o -2 -7 1 866.89 912.44 53.14 o -1 -7 1 124.38 127.93 13.06 o 0 -7 1 1402.75 1482.53 32.45 o 1 -7 1 3529.92 3618.44 51.27 o 2 -7 1 87.63 95.33 15.50 o 3 -7 1 106.98 100.40 23.72 o 4 -7 1 197.79 161.07 18.05 o 5 -7 1 62.15 88.50 17.75 o 6 -7 1 366.35 362.35 26.79 o 7 -7 1 66.61 36.93 19.98 o 8 -7 1 11.77 8.84 8.48 o -12 -6 1 239.11 210.58 28.37 o -11 -6 1 96.22 81.02 17.49 o -10 -6 1 9.76 25.42 14.32 o -9 -6 1 744.80 759.74 34.26 o -8 -6 1 1820.14 1982.66 48.98 o -7 -6 1 138.52 132.26 7.98 o -6 -6 1 232.83 189.19 13.03 o -5 -6 1 184.28 122.70 8.72 o -4 -6 1 367.78 345.85 12.50 o -3 -6 1 3673.73 3780.99 42.97 o -2 -6 1 2059.72 2004.25 43.98 o -1 -6 1 29.92 12.85 7.71 o 0 -6 1 134.38 119.01 16.04 o 1 -6 1 354.22 325.11 23.30 o 2 -6 1 1285.91 1225.69 31.08 o 3 -6 1 1.47 17.62 9.60 o 4 -6 1 441.62 413.11 22.42 o 5 -6 1 654.77 651.24 42.08 o 6 -6 1 1342.33 1377.32 40.06 o 7 -6 1 797.70 775.93 37.08 o 8 -6 1 0.38 -7.75 7.75 o -12 -5 1 58.32 65.26 20.99 o -11 -5 1 59.33 42.82 16.43 o -10 -5 1 0.80 10.31 12.74 o -9 -5 1 245.72 194.23 24.65 o -8 -5 1 2496.00 2811.12 73.24 o -7 -5 1 1615.67 1733.01 23.58 o -6 -5 1 161.24 168.99 6.13 o -5 -5 1 2798.13 2927.48 41.44 o -4 -5 1 828.56 808.55 17.07 o -3 -5 1 964.00 894.54 18.57 o -2 -5 1 1119.20 905.03 20.52 o -1 -5 1 1501.04 1387.36 26.67 o 0 -5 1 0.35 4.16 6.13 o 1 -5 1 490.74 508.98 21.79 o 2 -5 1 19.40 27.11 9.36 o 3 -5 1 1499.84 1462.31 34.71 o 4 -5 1 264.02 251.29 19.77 o 5 -5 1 314.17 288.06 20.33 o 6 -5 1 90.58 120.23 18.44 o 7 -5 1 729.54 779.88 32.86 o 8 -5 1 694.29 732.14 32.91 o 9 -5 1 0.54 3.36 14.23 o -11 -4 1 581.72 657.90 39.80 o -10 -4 1 407.30 480.61 34.73 o -9 -4 1 2.46 2.92 3.61 o -8 -4 1 98.53 108.79 12.36 o -7 -4 1 201.15 182.92 10.68 o -6 -4 1 2429.90 2588.98 51.41 o -5 -4 1 1991.93 2177.38 50.10 o -4 -4 1 488.84 447.59 10.86 o -3 -4 1 603.13 621.15 14.19 o -2 -4 1 1103.99 1087.12 13.88 o -1 -4 1 10.83 3.25 2.65 o 0 -4 1 524.52 474.37 9.76 o 1 -4 1 368.37 381.90 18.93 o 2 -4 1 54.02 54.60 10.31 o 3 -4 1 7867.67 8086.20 76.80 o 4 -4 1 3408.93 3398.34 56.06 o 5 -4 1 1008.75 1066.23 31.36 o 6 -4 1 3.70 -1.60 9.09 o 7 -4 1 10.69 6.29 9.74 o 8 -4 1 149.94 166.41 42.65 o 9 -4 1 443.29 476.92 29.87 o 10 -4 1 142.14 130.77 22.93 o -12 -3 1 116.86 23.11 20.49 o -11 -3 1 736.13 765.58 43.93 o -10 -3 1 1015.99 1136.90 28.01 o -9 -3 1 22.79 22.65 9.71 o -8 -3 1 197.98 211.66 13.19 o -7 -3 1 41.94 18.45 14.67 o -6 -3 1 749.19 775.65 21.89 o -5 -3 1 903.87 933.51 27.66 o -4 -3 1 923.12 852.48 24.30 o -3 -3 1 370.07 315.60 9.25 o -2 -3 1 2186.04 2090.92 13.50 o -1 -3 1 437.96 412.82 9.55 o 0 -3 1 409.58 433.25 10.52 o 1 -3 1 1173.05 1081.86 21.16 o 2 -3 1 2.55 7.78 12.18 o 3 -3 1 3335.38 3429.08 65.78 o 4 -3 1 1816.27 1789.06 38.62 o 5 -3 1 1590.72 1611.23 65.06 o 6 -3 1 108.82 104.55 15.30 o 7 -3 1 5.55 8.55 9.79 o 8 -3 1 101.63 108.08 19.29 o 9 -3 1 166.95 187.10 27.76 o 10 -3 1 357.40 380.65 30.74 o -12 -2 1 34.30 11.23 7.69 o -11 -2 1 18.29 24.72 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