#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/75/2237553.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_2237553_Fobs loop_ _publ_author_name 'Ren, Wenshan' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' _publ_section_title ; (2,2'-Bipyridine-\k^2^N,N')[bis(diphenylthiophosphinoyl)methyl]lithium(I) benzene monosolvate ; _journal_coeditor_code RZ5044 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m160 _journal_page_last m161 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.746 _cell_angle_beta 101.902 _cell_angle_gamma 109.257 _cell_length_a 10.7654 _cell_length_b 13.1295 _cell_length_c 13.5498 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file rz5044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.90 _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 0 662.28 604.53 27.08 o 3 0 0 86.58 85.07 10.42 o 4 0 0 338.58 318.44 13.68 o 5 0 0 144.67 125.46 9.44 o 6 0 0 1227.48 1196.02 41.78 o 7 0 0 71.75 59.80 9.15 o 8 0 0 552.69 549.88 26.74 o 9 0 0 467.86 499.32 44.45 o 10 0 0 190.75 226.74 34.03 o 11 0 0 429.55 422.93 48.61 o 12 0 0 23.39 10.42 17.01 o -12 1 0 81.26 52.43 23.26 o -11 1 0 135.43 146.18 30.56 o -10 1 0 36.03 33.68 16.32 o -9 1 0 10.63 12.50 11.11 o -8 1 0 2717.23 2589.32 78.59 o -7 1 0 543.59 561.25 24.81 o -6 1 0 2.17 3.33 3.08 o -5 1 0 61.12 43.59 7.82 o -4 1 0 5569.03 5795.83 120.72 o -3 1 0 556.78 664.93 37.50 o -2 1 0 2063.25 2005.25 75.00 o 2 1 0 5451.88 5944.23 210.42 o 3 1 0 18.66 36.81 7.29 o 4 1 0 1024.06 1170.48 35.92 o 5 1 0 815.19 874.59 30.05 o 6 1 0 3.63 2.13 3.94 o 7 1 0 8.44 7.29 8.33 o 8 1 0 0.16 -7.64 7.29 o 9 1 0 15.18 25.35 13.89 o 10 1 0 230.70 224.66 33.33 o 11 1 0 47.67 75.00 23.26 o 12 1 0 694.56 779.88 68.75 o -13 2 0 77.41 127.09 32.64 o -12 2 0 6.24 6.25 14.24 o -11 2 0 116.71 193.75 32.99 o -10 2 0 414.28 340.29 40.28 o -9 2 0 21.96 18.75 13.19 o -8 2 0 13.71 12.46 6.23 o -7 2 0 1.04 1.54 3.40 o -6 2 0 109.98 99.47 12.07 o -5 2 0 99.47 98.79 7.08 o -4 2 0 784.17 823.62 21.56 o -3 2 0 5421.66 5594.98 140.53 o -2 2 0 213.05 165.63 11.46 o 0 2 0 4.62 7.29 3.13 o 1 2 0 223.30 200.35 13.54 o 2 2 0 5074.33 5344.56 191.32 o 3 2 0 1117.94 1162.21 35.72 o 4 2 0 2639.97 2951.65 81.15 o 5 2 0 1262.28 1354.15 47.95 o 6 2 0 100.30 92.24 8.59 o 7 2 0 19.13 29.51 7.86 o 8 2 0 178.09 184.73 26.04 o 9 2 0 410.22 479.52 44.45 o 10 2 0 41.26 32.99 16.32 o 11 2 0 276.96 314.24 41.32 o 12 2 0 0.53 -3.82 16.67 o -13 3 0 18.07 35.76 20.83 o -12 3 0 55.58 62.15 22.57 o -11 3 0 666.20 742.03 62.50 o -10 3 0 60.18 42.36 17.01 o -9 3 0 7.78 -13.19 7.99 o -8 3 0 815.98 745.22 30.83 o -7 3 0 1608.42 1494.55 38.78 o -6 3 0 320.55 331.23 13.39 o -5 3 0 2112.84 2120.51 49.12 o -4 3 0 317.42 348.66 14.12 o -3 3 0 60.25 84.44 7.12 o -2 3 0 7350.76 7617.53 276.05 o -1 3 0 11634.97 11742.34 291.02 o 0 3 0 964.96 962.93 29.46 o 1 3 0 2697.12 2984.44 112.16 o 2 3 0 28.86 30.21 7.29 o 3 3 0 33.59 33.68 8.68 o 4 3 0 539.05 605.79 24.16 o 5 3 0 1.88 0.08 3.91 o 6 3 0 72.24 74.72 8.28 o 7 3 0 361.84 419.15 25.53 o 8 3 0 510.42 447.76 28.24 o 9 3 0 5.08 3.47 10.76 o 10 3 0 219.71 195.84 31.95 o 11 3 0 251.79 239.59 37.85 o -13 4 0 207.63 295.49 45.14 o -12 4 0 31.88 60.77 22.57 o -11 4 0 156.59 172.57 31.95 o -10 4 0 5.72 -12.15 9.72 o -9 4 0 1449.52 1377.11 75.70 o -8 4 0 749.51 698.39 48.61 o -7 4 0 396.26 399.75 16.13 o -6 4 0 3874.64 3776.61 83.85 o -5 4 0 160.34 160.71 9.60 o -4 4 0 184.15 165.32 8.78 o -3 4 0 465.42 507.83 36.29 o -2 4 0 1328.32 1311.14 38.49 o -1 4 0 27.78 44.56 18.92 o 0 4 0 341.20 271.45 13.01 o 1 4 0 3.59 4.86 4.51 o 2 4 0 2314.14 2525.40 101.39 o 3 4 0 89.81 73.96 12.85 o 4 4 0 342.70 353.93 18.67 o 5 4 0 31.30 46.38 8.30 o 6 4 0 135.67 119.03 13.48 o 7 4 0 639.22 581.90 29.99 o 8 4 0 36.22 25.95 9.57 o 9 4 0 29.28 22.57 15.28 o 10 4 0 59.29 69.45 22.22 o -13 5 0 334.97 327.44 46.88 o -12 5 0 1.46 14.24 16.32 o -11 5 0 158.79 137.50 27.78 o -10 5 0 133.83 121.88 25.35 o -9 5 0 871.85 892.38 57.29 o -8 5 0 149.79 158.70 14.42 o -7 5 0 158.51 109.87 10.20 o -6 5 0 337.35 355.00 15.19 o -5 5 0 6662.32 6558.63 138.59 o -4 5 0 0.13 2.93 3.31 o -3 5 0 2345.97 2291.42 64.10 o -2 5 0 1333.21 1401.55 33.57 o -1 5 0 8.24 1.71 3.30 o 0 5 0 437.29 435.17 19.03 o 1 5 0 50.90 31.25 9.38 o 2 5 0 360.87 307.65 26.74 o 3 5 0 301.83 362.86 30.21 o 4 5 0 274.32 340.03 54.69 o 5 5 0 170.84 207.05 16.90 o 6 5 0 359.90 311.29 37.50 o 7 5 0 28.23 45.83 10.43 o 8 5 0 520.42 646.12 34.31 o 9 5 0 125.38 146.88 28.13 o -13 6 0 333.74 527.09 58.68 o -12 6 0 21.00 24.65 17.01 o -11 6 0 64.36 52.08 18.75 o -10 6 0 0.23 -3.13 10.42 o -8 6 0 144.27 140.75 21.88 o -7 6 0 134.21 182.10 15.42 o -6 6 0 670.51 577.92 19.93 o -5 6 0 1.79 3.91 3.09 o -4 6 0 2161.74 1845.39 202.09 o -3 6 0 470.84 426.47 20.36 o -2 6 0 3479.97 3482.54 95.24 o -1 6 0 1053.94 973.90 33.21 o 0 6 0 1307.81 1286.71 41.69 o 1 6 0 45.51 35.76 10.07 o 2 6 0 13.81 6.94 7.29 o 3 6 0 1971.88 2147.62 96.88 o 4 6 0 184.60 206.04 22.74 o 5 6 0 1489.21 1532.64 52.40 o 6 6 0 0.05 -1.39 10.42 o 7 6 0 294.89 360.08 40.97 o 8 6 0 89.92 84.38 22.92 o -13 7 0 78.26 87.15 26.04 o -12 7 0 26.93 34.38 18.40 o -11 7 0 106.43 106.60 25.00 o -10 7 0 111.69 157.64 27.78 o -9 7 0 599.17 617.03 45.49 o -8 7 0 434.82 471.41 25.75 o -7 7 0 550.26 524.38 19.94 o -6 7 0 26.15 30.69 5.66 o -5 7 0 3604.81 3364.50 95.22 o -4 7 0 27.72 15.15 4.06 o -3 7 0 573.02 537.76 27.23 o -2 7 0 227.71 288.88 16.52 o -1 7 0 54.26 67.20 10.59 o 0 7 0 1192.37 1200.03 56.95 o 1 7 0 1531.51 1558.71 74.65 o 2 7 0 26.46 27.43 10.42 o 3 7 0 112.90 92.71 18.40 o 4 7 0 876.86 922.59 56.95 o 5 7 0 1165.06 1102.45 65.97 o 6 7 0 162.98 202.43 30.90 o 7 7 0 78.02 53.13 19.79 o 8 7 0 354.80 357.99 44.79 o -13 8 0 0.88 -4.86 14.58 o -12 8 0 644.85 682.31 62.50 o -11 8 0 6.29 5.21 13.19 o -10 8 0 19.56 24.65 13.89 o -9 8 0 36.91 22.92 13.19 o -8 8 0 1046.58 1052.98 41.82 o -7 8 0 134.69 149.11 12.13 o -6 8 0 270.61 260.77 18.86 o -5 8 0 244.20 226.61 16.68 o -4 8 0 31.61 25.76 5.47 o -3 8 0 92.08 114.87 12.11 o -2 8 0 0.31 -2.55 3.66 o -1 8 0 1784.49 1783.00 56.97 o 0 8 0 51.39 46.53 11.11 o 1 8 0 527.56 526.07 25.72 o 2 8 0 320.87 381.26 37.15 o 3 8 0 18.24 6.60 10.42 o 4 8 0 15.95 1.39 9.38 o 5 8 0 13.61 11.46 11.81 o 6 8 0 67.02 89.93 23.61 o 7 8 0 6.35 23.96 17.01 o 8 8 0 0.32 4.17 15.97 o -13 9 0 222.93 272.58 44.10 o -12 9 0 0.78 18.75 17.71 o -11 9 0 458.25 532.30 53.47 o -10 9 0 0.01 -4.51 11.11 o -9 9 0 407.01 418.41 41.67 o -8 9 0 1069.36 1145.71 45.18 o -7 9 0 444.35 430.50 27.43 o -6 9 0 0.04 1.10 5.27 o -5 9 0 388.11 380.21 17.22 o -4 9 0 546.02 593.38 20.71 o -3 9 0 131.48 140.30 14.08 o -2 9 0 445.24 482.19 24.13 o -1 9 0 73.66 60.07 13.19 o 0 9 0 1851.20 1945.53 87.50 o 1 9 0 140.74 133.68 20.83 o 2 9 0 668.84 671.11 33.37 o 3 9 0 15.96 4.51 11.46 o 4 9 0 20.01 39.58 17.01 o 5 9 0 406.40 326.40 40.28 o 6 9 0 16.30 9.38 16.32 o 7 9 0 442.46 495.84 54.86 o 8 9 0 49.16 69.79 25.70 o -12 10 0 699.19 974.33 70.14 o -11 10 0 2.51 9.72 14.24 o -10 10 0 598.51 697.24 56.25 o -9 10 0 77.45 124.66 22.57 o -8 10 0 681.92 648.65 32.15 o -7 10 0 1063.18 1099.06 43.63 o -6 10 0 1244.25 1234.68 37.01 o -5 10 0 47.60 58.35 20.62 o -4 10 0 7.91 7.88 6.94 o -3 10 0 19.93 16.65 6.92 o -2 10 0 1.93 0.21 4.99 o -1 10 0 1018.69 1115.65 58.68 o 0 10 0 990.32 1020.51 56.60 o 1 10 0 1140.89 1116.34 61.81 o 2 10 0 24.55 30.90 13.54 o 3 10 0 1801.41 1743.82 76.39 o 4 10 0 9.87 22.57 15.63 o 5 10 0 72.84 111.81 26.74 o 6 10 0 342.31 322.23 44.79 o 7 10 0 208.55 190.63 36.81 o -12 11 0 23.30 7.64 15.97 o -11 11 0 819.31 807.31 59.38 o -10 11 0 472.10 446.88 46.18 o -9 11 0 67.64 53.13 18.40 o -8 11 0 385.50 466.18 29.91 o -7 11 0 1119.68 1145.86 68.06 o -6 11 0 53.30 69.07 11.96 o -5 11 0 10.16 6.53 7.17 o -4 11 0 359.17 338.66 44.27 o -3 11 0 56.12 43.92 23.61 o -2 11 0 8.67 25.70 11.81 o -1 11 0 475.41 462.51 39.24 o 0 11 0 9.62 -5.56 7.99 o 1 11 0 1225.54 1237.53 68.40 o 2 11 0 1049.60 1028.49 61.81 o 3 11 0 21.67 25.70 14.58 o 4 11 0 616.96 723.97 56.95 o 5 11 0 271.81 267.08 44.97 o 6 11 0 132.92 113.35 34.90 o -12 12 0 6.74 24.31 18.40 o -11 12 0 8.52 25.70 17.71 o -10 12 0 407.55 372.23 43.06 o -8 12 0 1.37 -6.60 11.81 o -7 12 0 499.34 536.01 73.79 o -6 12 0 1.67 6.86 7.26 o -5 12 0 1.13 -4.45 5.63 o -4 12 0 20.92 23.80 8.73 o -3 12 0 103.62 111.46 21.53 o -2 12 0 214.76 230.56 29.51 o -1 12 0 144.64 162.16 25.70 o 0 12 0 1455.40 1476.42 78.13 o 1 12 0 2311.36 2363.25 111.46 o 2 12 0 42.74 37.15 15.97 o 3 12 0 2032.77 2090.32 105.21 o 4 12 0 47.17 68.75 21.53 o 5 12 0 512.59 609.04 56.95 o -8 13 0 1045.41 1089.61 70.49 o -7 13 0 1.68 10.01 9.09 o -6 13 0 189.95 207.25 21.65 o -5 13 0 70.29 77.55 13.76 o -4 13 0 446.91 440.63 40.28 o -3 13 0 3.46 -0.69 10.42 o -2 13 0 103.48 87.15 20.14 o -1 13 0 468.77 481.61 45.14 o 0 13 0 543.03 559.73 49.65 o 1 13 0 0.14 12.50 12.50 o 2 13 0 6.36 6.60 12.85 o 3 13 0 53.06 30.56 17.71 o 4 13 0 302.36 354.17 45.14 o -8 14 0 52.11 87.15 24.65 o -7 14 0 1.14 16.70 11.22 o -6 14 0 391.62 452.40 40.28 o -5 14 0 365.14 445.50 42.36 o -4 14 0 3.01 7.99 11.11 o -3 14 0 701.87 667.38 53.82 o -2 14 0 1.34 4.51 10.76 o -1 14 0 245.81 246.53 35.07 o 0 14 0 290.04 361.12 42.36 o 1 14 0 376.79 333.69 41.67 o 2 14 0 20.13 27.08 17.36 o 3 14 0 50.59 44.79 20.14 o -8 15 0 297.58 393.41 49.65 o -7 15 0 240.62 273.27 42.36 o -6 15 0 76.26 101.74 23.26 o -5 15 0 620.19 638.21 53.13 o -4 15 0 325.52 327.44 38.89 o -3 15 0 197.94 203.13 32.99 o -2 15 0 239.08 248.96 37.50 o -1 15 0 448.84 459.04 49.31 o 0 15 0 654.37 698.28 60.77 o 1 15 0 200.98 175.70 31.95 o -6 16 0 122.02 139.24 29.17 o -5 16 0 402.56 458.00 47.92 o -4 16 0 531.57 539.59 52.08 o -3 16 0 601.33 837.87 67.02 o -2 16 0 47.41 51.04 20.83 o -1 16 0 379.87 455.91 52.08 o 1 -16 1 0.58 1.74 16.32 o 2 -16 1 536.83 588.21 57.29 o 3 -16 1 25.24 19.79 18.06 o 4 -16 1 7.17 -0.69 13.89 o 5 -16 1 340.08 363.90 44.45 o 6 -16 1 399.17 492.37 52.08 o 7 -16 1 0.28 -17.71 12.85 o -1 -15 1 79.08 38.54 20.49 o 0 -15 1 30.88 43.75 18.40 o 1 -15 1 380.40 371.19 44.79 o 2 -15 1 432.85 460.77 48.96 o 3 -15 1 150.24 200.00 31.95 o 4 -15 1 242.33 210.07 32.64 o 5 -15 1 74.67 64.58 21.53 o 6 -15 1 816.71 918.08 62.85 o 7 -15 1 20.39 12.85 14.24 o -3 -14 1 86.94 108.68 27.43 o -2 -14 1 263.28 269.80 40.28 o -1 -14 1 59.95 44.45 18.06 o 0 -14 1 637.51 742.38 60.07 o 1 -14 1 889.57 901.76 61.11 o 2 -14 1 340.59 322.92 39.24 o 3 -14 1 67.64 44.79 17.01 o 4 -14 1 254.28 178.82 28.13 o 5 -14 1 207.49 237.16 34.03 o 6 -14 1 5.53 11.11 13.19 o 7 -14 1 803.26 930.92 61.11 o -4 -13 1 142.37 137.85 29.86 o -3 -13 1 233.13 270.14 37.85 o -2 -13 1 9.18 6.94 13.19 o -1 -13 1 2535.93 2560.82 122.92 o 0 -13 1 147.83 142.02 26.39 o 1 -13 1 770.32 776.06 53.47 o 2 -13 1 727.40 563.21 47.92 o 3 -13 1 315.45 319.10 35.76 o 4 -13 1 84.44 120.14 22.22 o 5 -13 1 239.92 212.16 29.17 o 6 -13 1 127.95 139.93 23.96 o 7 -13 1 39.18 52.45 17.54 o 8 -13 1 7.79 21.18 15.63 o -5 -12 1 82.91 111.11 27.08 o -4 -12 1 634.78 586.47 52.78 o -3 -12 1 0.26 -8.68 11.11 o -2 -12 1 283.56 249.66 33.68 o -1 -12 1 82.52 77.43 19.79 o 0 -12 1 246.84 204.17 28.82 o 1 -12 1 244.71 197.23 28.13 o 2 -12 1 21.28 23.26 13.19 o 3 -12 1 13.34 15.28 11.46 o 4 -12 1 294.86 303.13 32.29 o 5 -12 1 281.10 248.08 22.09 o 6 -12 1 112.02 148.72 25.52 o 7 -12 1 137.40 125.97 50.00 o 8 -12 1 144.25 192.37 29.86 o 9 -12 1 87.19 108.68 23.26 o 10 -12 1 468.40 530.91 52.08 o 11 -12 1 46.36 46.88 21.53 o -6 -11 1 16.36 21.88 15.97 o -5 -11 1 205.79 203.13 31.60 o -4 -11 1 83.34 91.32 22.92 o -3 -11 1 667.81 667.72 48.61 o -2 -11 1 179.89 192.02 27.78 o -1 -11 1 1075.87 1113.57 63.20 o 0 -11 1 2332.70 2486.17 112.16 o 1 -11 1 475.62 485.43 40.63 o 2 -11 1 45.43 61.11 15.28 o 3 -11 1 113.52 89.59 17.71 o 4 -11 1 1154.60 1091.32 53.65 o 5 -11 1 175.39 195.60 19.03 o 6 -11 1 836.05 800.89 28.78 o 7 -11 1 106.89 138.16 29.69 o 8 -11 1 543.43 534.80 31.66 o 9 -11 1 40.57 37.85 15.97 o 10 -11 1 0.04 8.33 13.54 o 11 -11 1 16.30 -1.39 13.54 o 12 -11 1 4.34 1.04 14.93 o -7 -10 1 108.76 76.74 22.22 o -6 -10 1 214.21 229.87 32.99 o -5 -10 1 54.53 42.01 17.01 o -4 -10 1 138.04 153.82 26.04 o -3 -10 1 365.26 366.33 37.50 o -2 -10 1 3933.89 3472.30 145.84 o -1 -10 1 570.27 609.39 42.01 o 0 -10 1 388.72 321.88 32.29 o 1 -10 1 194.60 176.05 23.26 o 2 -10 1 103.68 110.77 18.40 o 3 -10 1 120.34 113.54 18.75 o 4 -10 1 136.68 109.85 13.34 o 5 -10 1 2571.47 2543.24 63.53 o 6 -10 1 178.24 182.73 19.44 o 7 -10 1 1053.67 1124.52 35.70 o 8 -10 1 75.73 44.45 15.63 o 9 -10 1 779.79 756.61 53.13 o 10 -10 1 249.13 220.84 34.03 o 11 -10 1 56.68 61.81 21.18 o 12 -10 1 16.14 -2.08 15.28 o -8 -9 1 36.74 -12.15 17.01 o -7 -9 1 914.41 970.51 74.65 o -6 -9 1 9.18 42.01 19.10 o -5 -9 1 334.05 301.74 39.58 o -4 -9 1 0.36 3.33 9.20 o -3 -9 1 585.10 580.92 41.67 o -2 -9 1 45.56 85.07 17.01 o -1 -9 1 691.31 678.83 42.36 o 0 -9 1 1186.96 1186.48 60.07 o 1 -9 1 12.63 14.93 8.33 o 2 -9 1 34.31 41.32 11.11 o 3 -9 1 218.67 230.37 17.84 o 4 -9 1 588.91 558.82 20.65 o 5 -9 1 283.20 243.59 18.72 o 6 -9 1 1854.20 1931.61 50.97 o 7 -9 1 20.13 9.17 6.62 o 8 -9 1 626.28 719.11 48.61 o 9 -9 1 97.28 122.57 23.61 o 10 -9 1 304.33 348.62 40.63 o 11 -9 1 2.94 3.47 13.89 o 12 -9 1 37.33 52.08 21.88 o -8 -8 1 7.78 14.24 17.71 o -7 -8 1 230.91 166.67 30.21 o -6 -8 1 36.14 48.96 18.40 o -5 -8 1 199.48 185.77 29.86 o -4 -8 1 165.72 176.74 27.43 o -3 -8 1 10.08 12.52 14.06 o -2 -8 1 483.37 539.94 36.46 o -1 -8 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