#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211823.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_2211823_Fobs loop_ _publ_author_name 'Dornhaus, Franz' 'Bolte, Michael' _publ_section_title ; Lithium tetrakis(diphenylphosphino)borate diethyl ether solvate ; _journal_coeditor_code HB2216 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m39 _journal_page_last m40 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.216 _cell_angle_gamma 90.000 _cell_length_a 11.7386 _cell_length_b 13.2135 _cell_length_c 14.4602 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 0.7654 _[local]_cod_data_source_file hb2216Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa502 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.55 _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+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 1 -17 0 16.95 15.17 4.76 o 2 -17 0 102.91 107.52 6.08 o 0 -16 0 203.51 210.78 7.29 o 1 -16 0 223.53 243.90 6.22 o 2 -16 0 81.74 80.64 4.65 o 3 -16 0 51.87 59.60 5.41 o 4 -16 0 81.43 74.08 5.12 o 5 -16 0 5.42 9.71 4.52 o 1 -15 0 147.79 140.65 5.31 o 2 -15 0 285.76 280.75 5.66 o 3 -15 0 92.14 86.95 4.98 o 4 -15 0 10.64 18.62 4.09 o 5 -15 0 180.49 183.84 8.99 o 6 -15 0 56.12 58.52 4.79 o 7 -15 0 166.90 163.20 6.51 o 0 -14 0 656.76 603.82 8.58 o 1 -14 0 0.22 5.46 5.38 o 2 -14 0 469.14 502.92 12.01 o 3 -14 0 248.78 241.59 6.05 o 4 -14 0 59.86 57.37 5.16 o 5 -14 0 5.60 15.11 4.49 o 6 -14 0 592.62 623.42 7.36 o 7 -14 0 53.21 48.05 4.80 o 8 -14 0 305.75 346.87 21.40 o 1 -13 0 350.01 345.88 18.85 o 2 -13 0 834.58 876.64 15.98 o 3 -13 0 522.73 562.97 16.46 o 4 -13 0 92.16 100.38 5.11 o 5 -13 0 131.94 142.04 5.43 o 6 -13 0 283.34 278.88 5.96 o 7 -13 0 361.65 371.48 8.58 o 8 -13 0 1.70 3.31 4.77 o 9 -13 0 284.98 267.03 13.46 o 0 -12 0 105.71 120.57 7.63 o 1 -12 0 606.82 649.53 19.94 o 2 -12 0 105.20 123.27 9.69 o 3 -12 0 723.78 751.76 12.62 o 4 -12 0 15.76 19.62 4.61 o 5 -12 0 112.36 125.99 5.16 o 6 -12 0 132.89 140.28 5.08 o 7 -12 0 36.98 36.58 4.63 o 8 -12 0 37.66 43.33 5.89 o 9 -12 0 198.20 226.48 16.77 o 10 -12 0 54.53 67.52 6.00 o 1 -11 0 33.65 40.69 6.29 o 2 -11 0 463.45 511.66 18.50 o 3 -11 0 348.70 358.70 7.18 o 4 -11 0 2099.61 2153.15 28.48 o 5 -11 0 39.15 38.14 4.18 o 6 -11 0 36.87 34.85 4.60 o 7 -11 0 226.09 234.38 8.84 o 8 -11 0 394.51 396.74 18.76 o 9 -11 0 216.59 263.59 12.15 o 10 -11 0 173.95 197.27 6.31 o 11 -11 0 43.56 62.97 15.60 o 0 -10 0 1347.94 1401.11 18.06 o 1 -10 0 260.79 281.73 8.29 o 2 -10 0 1144.51 1175.80 25.29 o 3 -10 0 492.20 498.70 8.93 o 4 -10 0 796.06 759.31 9.09 o 5 -10 0 358.50 378.27 6.50 o 6 -10 0 328.44 372.92 16.88 o 7 -10 0 228.63 216.08 9.62 o 8 -10 0 959.64 989.57 41.36 o 9 -10 0 255.72 265.79 6.26 o 10 -10 0 43.66 47.42 7.08 o 11 -10 0 113.19 126.40 8.23 o 12 -10 0 28.85 33.37 8.09 o 1 -9 0 1751.14 1784.23 28.86 o 2 -9 0 114.88 126.23 5.48 o 3 -9 0 457.49 490.12 9.07 o 4 -9 0 309.83 303.88 8.03 o 5 -9 0 1600.52 1626.91 28.32 o 6 -9 0 652.75 735.40 7.94 o 7 -9 0 15.05 21.12 5.63 o 8 -9 0 9.85 20.75 5.49 o 9 -9 0 605.53 622.24 38.20 o 10 -9 0 154.78 164.04 8.05 o 11 -9 0 59.64 59.08 5.87 o 12 -9 0 2.52 6.38 7.17 o 0 -8 0 3516.47 3525.70 29.32 o 1 -8 0 875.32 1043.15 11.58 o 2 -8 0 1657.22 1661.40 13.70 o 3 -8 0 311.77 330.07 7.70 o 4 -8 0 627.51 662.37 10.98 o 5 -8 0 227.86 245.53 12.35 o 6 -8 0 401.10 393.85 6.06 o 7 -8 0 203.03 203.92 9.96 o 8 -8 0 304.64 329.65 12.97 o 9 -8 0 73.35 79.90 5.52 o 10 -8 0 270.35 305.18 7.92 o 11 -8 0 49.59 53.98 6.03 o 12 -8 0 80.75 106.20 7.79 o 13 -8 0 15.54 20.83 9.15 o 1 -7 0 1325.84 1475.50 79.67 o 2 -7 0 513.30 553.03 9.07 o 3 -7 0 567.56 574.17 17.74 o 4 -7 0 1141.02 1226.91 23.35 o 5 -7 0 181.12 182.61 9.15 o 6 -7 0 375.16 402.46 8.27 o 7 -7 0 835.62 872.65 25.45 o 8 -7 0 136.94 125.32 5.41 o 9 -7 0 379.39 394.70 11.25 o 10 -7 0 3.57 19.35 5.30 o 11 -7 0 52.50 53.90 6.78 o 12 -7 0 136.16 147.17 6.96 o 13 -7 0 77.01 89.84 9.03 o 0 -6 0 360.13 291.87 11.01 o 1 -6 0 297.12 340.53 7.94 o 2 -6 0 274.61 307.46 7.61 o 3 -6 0 642.08 725.09 21.06 o 4 -6 0 357.06 366.55 8.24 o 5 -6 0 1817.48 1887.12 63.81 o 6 -6 0 823.24 902.20 51.32 o 7 -6 0 134.65 154.10 5.28 o 8 -6 0 1080.83 1006.45 10.25 o 9 -6 0 130.96 149.20 6.68 o 10 -6 0 102.20 102.04 6.78 o 11 -6 0 107.10 97.48 6.18 o 12 -6 0 28.04 29.11 4.65 o 13 -6 0 52.37 57.47 11.70 o 14 -6 0 6.27 1.30 8.03 o 1 -5 0 1297.07 1427.35 14.95 o 2 -5 0 1867.29 1967.47 69.63 o 3 -5 0 1120.71 1253.29 13.89 o 4 -5 0 2205.71 2521.26 97.55 o 5 -5 0 1832.63 1917.80 83.79 o 6 -5 0 383.74 511.49 32.88 o 7 -5 0 140.47 155.13 5.19 o 8 -5 0 218.73 239.23 6.74 o 9 -5 0 577.50 612.23 28.30 o 10 -5 0 505.06 549.81 8.56 o 11 -5 0 109.33 116.46 6.57 o 12 -5 0 324.52 357.11 8.10 o 13 -5 0 209.17 215.46 8.69 o 14 -5 0 3.59 -2.94 7.94 o 0 -4 0 4858.19 4643.63 44.10 o 1 -4 0 3389.94 3519.44 153.17 o 2 -4 0 2016.56 2050.19 58.40 o 3 -4 0 7189.00 7119.03 97.47 o 4 -4 0 2736.89 2984.29 304.19 o 5 -4 0 770.00 935.28 64.94 o 6 -4 0 913.04 986.33 20.38 o 7 -4 0 49.88 62.36 4.48 o 8 -4 0 391.28 393.36 7.61 o 9 -4 0 499.52 523.16 44.86 o 10 -4 0 92.09 97.68 6.91 o 11 -4 0 389.77 428.11 9.27 o 12 -4 0 14.67 20.45 7.83 o 13 -4 0 147.41 173.80 8.45 o 14 -4 0 306.72 308.63 14.31 o 1 -3 0 364.11 385.41 16.32 o 2 -3 0 13211.82 13264.20 91.55 o 3 -3 0 3366.82 3213.83 176.10 o 4 -3 0 3598.98 3640.97 200.47 o 5 -3 0 573.99 630.87 10.34 o 6 -3 0 892.91 950.46 9.88 o 7 -3 0 428.88 411.44 9.46 o 8 -3 0 1024.48 1096.02 39.65 o 9 -3 0 541.28 642.64 37.56 o 10 -3 0 412.15 420.20 9.07 o 11 -3 0 55.63 55.00 7.24 o 12 -3 0 422.96 449.92 16.22 o 13 -3 0 58.77 65.10 7.95 o 14 -3 0 22.36 33.63 8.52 o 15 -3 0 2.26 1.66 9.33 o 0 -2 0 9081.53 10211.96 95.61 o 1 -2 0 1511.65 1455.48 53.23 o 2 -2 0 10837.51 10912.92 110.82 o 3 -2 0 3009.39 3080.02 73.49 o 4 -2 0 2580.86 2828.10 34.42 o 5 -2 0 845.13 807.11 14.94 o 6 -2 0 155.95 152.36 7.16 o 7 -2 0 877.65 925.70 28.49 o 8 -2 0 296.16 265.08 15.08 o 9 -2 0 2166.22 2243.33 57.23 o 10 -2 0 186.41 218.72 11.73 o 11 -2 0 215.78 216.86 8.05 o 12 -2 0 27.95 22.98 6.86 o 13 -2 0 92.59 90.96 8.15 o 14 -2 0 265.60 251.27 12.76 o 15 -2 0 12.15 10.82 9.14 o 2 -1 0 2134.88 1975.80 69.61 o 3 -1 0 8089.04 8581.67 51.92 o 4 -1 0 966.74 921.44 19.40 o 5 -1 0 362.19 314.33 7.41 o 6 -1 0 447.00 488.67 17.04 o 7 -1 0 505.56 547.61 24.71 o 8 -1 0 169.77 146.76 6.83 o 9 -1 0 808.32 827.10 12.17 o 10 -1 0 338.25 361.06 8.58 o 11 -1 0 175.27 180.81 8.08 o 12 -1 0 13.75 11.19 6.85 o 13 -1 0 538.31 491.40 13.60 o 14 -1 0 1.05 7.14 9.55 o 15 -1 0 50.82 43.71 12.49 o 2 0 0 1509.14 1380.17 29.60 o 3 0 0 1323.56 1315.94 95.36 o 4 0 0 3438.69 3814.25 41.76 o 5 0 0 5714.86 6325.54 226.54 o 6 0 0 1994.02 2291.74 92.34 o 7 0 0 31.10 45.22 14.21 o 8 0 0 713.01 758.22 17.46 o 9 0 0 496.52 504.87 20.65 o 10 0 0 29.07 29.08 7.05 o 11 0 0 241.21 233.45 9.70 o 12 0 0 14.93 17.99 8.27 o 13 0 0 3.73 5.50 9.97 o 14 0 0 244.97 219.68 17.33 o 3 1 0 8130.02 8268.93 131.41 o 4 1 0 939.35 911.47 22.95 o 5 1 0 362.11 343.13 17.71 o 6 1 0 453.03 485.58 12.74 o 7 1 0 496.28 500.43 10.40 o 8 1 0 165.03 137.89 9.71 o 9 1 0 805.67 747.92 22.58 o 10 1 0 350.28 325.12 13.50 o 11 1 0 174.50 156.04 12.00 o 12 1 0 14.30 14.44 13.47 o 1 2 0 1496.13 1319.95 32.18 o 2 2 0 10833.51 10591.65 120.39 o 2 3 0 13283.62 13044.48 107.11 o -2 -17 1 13.15 12.06 4.97 o -1 -17 1 172.03 177.11 5.50 o 0 -17 1 30.55 37.82 4.76 o 1 -17 1 138.80 121.40 8.29 o -5 -16 1 21.09 20.41 4.52 o -4 -16 1 33.15 35.04 4.90 o -3 -16 1 4.33 5.66 5.34 o -2 -16 1 228.17 251.65 8.58 o -1 -16 1 283.22 281.08 9.42 o 0 -16 1 140.84 148.55 4.98 o 1 -16 1 30.09 42.50 4.92 o 2 -16 1 173.51 170.08 5.97 o 3 -16 1 169.61 179.42 5.80 o 4 -16 1 172.93 164.94 6.30 o 5 -16 1 138.94 139.49 5.26 o -7 -15 1 61.06 65.15 5.46 o -6 -15 1 199.78 186.79 11.14 o -5 -15 1 39.59 39.46 5.25 o -4 -15 1 56.31 59.15 5.24 o -3 -15 1 111.47 111.61 5.32 o -2 -15 1 168.27 178.79 6.62 o -1 -15 1 158.86 164.88 6.47 o 0 -15 1 86.17 86.97 6.15 o 1 -15 1 107.90 113.36 5.09 o 2 -15 1 43.08 44.55 4.62 o 3 -15 1 169.19 155.54 4.66 o 4 -15 1 54.76 61.56 5.37 o 5 -15 1 59.27 63.09 5.91 o 6 -15 1 226.79 221.10 6.18 o 7 -15 1 47.81 48.23 5.23 o -8 -14 1 102.63 96.94 6.21 o -7 -14 1 328.38 334.19 17.78 o -6 -14 1 0.20 17.75 5.71 o -5 -14 1 321.57 306.69 17.36 o -4 -14 1 31.40 23.19 5.77 o -3 -14 1 534.63 546.61 10.39 o -2 -14 1 199.10 206.00 5.76 o -1 -14 1 230.97 246.63 7.08 o 0 -14 1 25.35 26.08 4.34 o 1 -14 1 362.06 386.61 8.56 o 2 -14 1 66.12 71.12 4.76 o 3 -14 1 84.28 88.15 6.11 o 4 -14 1 23.48 23.22 5.01 o 5 -14 1 425.59 447.83 14.73 o 6 -14 1 6.84 6.98 4.58 o 7 -14 1 443.31 420.41 7.30 o 8 -14 1 44.69 43.42 5.40 o -9 -13 1 31.93 31.76 4.99 o -8 -13 1 539.37 527.51 19.83 o -7 -13 1 236.00 247.22 5.80 o -6 -13 1 95.00 99.36 5.53 o -5 -13 1 128.14 121.40 5.43 o -4 -13 1 276.35 282.46 6.05 o -3 -13 1 1090.80 1057.29 17.18 o -2 -13 1 525.00 548.40 10.04 o -1 -13 1 521.55 497.40 7.48 o 0 -13 1 185.35 171.81 6.09 o 1 -13 1 370.83 389.47 7.22 o 2 -13 1 298.39 301.67 6.39 o 3 -13 1 339.68 348.78 7.11 o 4 -13 1 72.25 69.07 5.04 o 5 -13 1 156.31 153.68 5.66 o 6 -13 1 194.17 208.80 10.00 o 7 -13 1 1.10 4.85 4.63 o 8 -13 1 293.52 281.41 10.21 o 9 -13 1 81.60 75.29 7.18 o -10 -12 1 37.44 37.25 6.60 o -9 -12 1 204.37 194.93 8.70 o -8 -12 1 81.91 80.60 5.98 o -7 -12 1 31.50 22.32 4.91 o -6 -12 1 420.46 443.82 15.40 o -5 -12 1 470.69 471.78 6.64 o -4 -12 1 185.16 195.15 5.51 o -3 -12 1 211.46 226.92 6.24 o -2 -12 1 1587.26 1640.34 11.20 o -1 -12 1 153.84 152.08 4.74 o 0 -12 1 49.51 49.27 5.30 o 1 -12 1 413.23 422.24 9.13 o 2 -12 1 183.56 203.89 5.43 o 3 -12 1 240.26 249.16 6.03 o 4 -12 1 163.59 183.80 7.06 o 5 -12 1 237.29 234.60 5.20 o 6 -12 1 314.91 296.90 9.62 o 7 -12 1 181.27 193.49 10.32 o 8 -12 1 107.28 108.65 6.08 o 9 -12 1 197.29 190.74 8.16 o 10 -12 1 346.98 348.12 37.76 o -11 -11 1 213.24 229.92 31.41 o -10 -11 1 190.55 181.74 19.23 o -9 -11 1 85.08 92.35 6.24 o -8 -11 1 25.21 42.29 5.99 o -7 -11 1 279.28 275.71 8.77 o -6 -11 1 55.63 54.98 4.79 o -5 -11 1 532.63 520.26 6.43 o -4 -11 1 230.85 220.44 8.10 o -3 -11 1 1094.96 1123.46 19.44 o -2 -11 1 274.81 274.55 9.95 o -1 -11 1 470.56 481.95 13.46 o 0 -11 1 560.07 565.80 8.89 o 1 -11 1 35.44 32.38 6.30 o 2 -11 1 338.83 361.48 7.48 o 3 -11 1 386.21 460.59 8.90 o 4 -11 1 55.32 53.43 8.88 o 5 -11 1 220.53 230.60 10.18 o 6 -11 1 27.42 23.47 4.81 o 7 -11 1 199.60 177.50 7.33 o 8 -11 1 153.43 154.57 10.71 o 9 -11 1 451.92 470.72 35.42 o 10 -11 1 34.50 57.06 7.37 o 11 -11 1 575.23 583.77 76.10 o -12 -10 1 78.87 86.29 11.77 o -11 -10 1 82.73 92.46 11.87 o -10 -10 1 77.97 73.68 5.42 o -9 -10 1 277.34 304.18 15.76 o -8 -10 1 22.96 23.34 6.88 o -7 -10 1 398.66 411.01 18.46 o -6 -10 1 539.49 560.29 13.15 o -5 -10 1 663.68 717.81 9.11 o -4 -10 1 791.32 806.95 14.56 o -3 -10 1 102.69 91.94 4.79 o -2 -10 1 1354.94 1345.68 34.86 o -1 -10 1 20.19 31.44 5.99 o 0 -10 1 415.11 430.90 9.30 o 1 -10 1 770.51 747.03 39.30 o 2 -10 1 68.76 61.40 5.21 o 3 -10 1 547.32 524.66 23.51 o 4 -10 1 806.84 857.92 10.42 o 5 -10 1 185.33 228.86 8.52 o 6 -10 1 129.13 131.23 5.28 o 7 -10 1 198.78 214.06 8.00 o 8 -10 1 746.45 759.54 43.20 o 9 -10 1 404.51 401.64 38.41 o 10 -10 1 147.29 146.21 7.59 o 11 -10 1 44.90 56.65 7.38 o 12 -10 1 83.52 98.81 8.53 o -12 -9 1 76.91 68.65 6.17 o -11 -9 1 14.09 13.70 7.16 o -10 -9 1 420.36 449.92 28.58 o -9 -9 1 17.66 35.72 13.57 o -8 -9 1 147.94 156.97 9.07 o -7 -9 1 16.85 19.81 4.60 o -6 -9 1 297.22 311.77 9.24 o -5 -9 1 787.31 800.04 35.10 o -4 -9 1 65.38 69.32 4.45 o -3 -9 1 26.22 29.26 3.65 o -2 -9 1 728.89 757.70 10.08 o -1 -9 1 1159.02 1201.55 11.87 o 0 -9 1 1778.79 1755.65 52.96 o 1 -9 1 158.11 141.46 8.91 o 2 -9 1 352.64 395.97 7.86 o 3 -9 1 80.38 86.06 5.36 o 4 -9 1 6.58 15.94 6.88 o 5 -9 1 8.04 6.04 6.39 o 6 -9 1 1250.93 1306.21 22.03 o 7 -9 1 16.69 13.79 4.50 o 8 -9 1 150.00 181.14 10.92 o 9 -9 1 367.02 402.49 25.79 o 10 -9 1 39.95 46.03 9.11 o 11 -9 1 39.22 47.06 7.02 o 12 -9 1 107.94 98.42 6.70 o -13 -8 1 159.65 167.26 23.84 o -12 -8 1 171.47 194.35 7.90 o -11 -8 1 256.81 281.61 8.18 o -10 -8 1 28.30 34.21 6.81 o -9 -8 1 651.65 677.35 10.92 o -8 -8 1 467.25 498.21 21.62 o -7 -8 1 153.70 156.77 8.74 o -6 -8 1 1284.23 1384.82 48.44 o -5 -8 1 565.85 611.05 7.31 o -4 -8 1 228.77 267.01 5.00 o -3 -8 1 303.73 293.95 6.21 o -2 -8 1 104.97 78.59 4.66 o -1 -8 1 2093.89 2264.77 172.22 o 0 -8 1 52.01 66.60 4.64 o 1 -8 1 887.62 930.39 10.48 o 2 -8 1 30.24 31.78 5.54 o 3 -8 1 172.97 170.34 6.60 o 4 -8 1 332.98 375.35 8.58 o 5 -8 1 886.85 917.17 13.72 o 6 -8 1 678.96 656.17 14.38 o 7 -8 1 17.67 19.52 4.57 o 8 -8 1 249.25 256.15 14.82 o 9 -8 1 304.76 343.87 7.13 o 10 -8 1 62.21 73.28 5.68 o 11 -8 1 73.19 76.39 6.12 o 12 -8 1 266.44 296.91 19.14 o 13 -8 1 318.03 329.16 38.50 o -13 -7 1 7.00 1.89 8.85 o -12 -7 1 135.79 158.21 7.78 o -11 -7 1 152.53 159.97 12.64 o -10 -7 1 177.00 194.29 6.41 o -9 -7 1 360.46 389.67 6.95 o -8 -7 1 598.23 574.75 7.68 o -7 -7 1 176.24 198.87 6.15 o -6 -7 1 360.53 396.24 13.28 o -5 -7 1 332.12 299.70 6.11 o -4 -7 1 101.48 91.55 4.36 o -3 -7 1 1029.58 1081.35 9.29 o -2 -7 1 1084.15 1102.33 82.20 o -1 -7 1 1830.13 1883.41 24.85 o 0 -7 1 2299.10 2445.27 52.08 o 1 -7 1 745.58 891.33 20.33 o 2 -7 1 581.19 683.87 32.85 o 3 -7 1 1065.98 1081.01 11.83 o 4 -7 1 1366.30 1399.58 30.52 o 5 -7 1 1453.60 1520.94 71.07 o 6 -7 1 409.38 385.42 8.42 o 7 -7 1 388.13 378.36 18.10 o 8 -7 1 6.32 13.92 4.75 o 9 -7 1 184.81 196.29 6.36 o 10 -7 1 409.18 429.61 14.86 o 11 -7 1 94.07 98.94 6.41 o 12 -7 1 39.30 41.03 7.33 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