#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181073 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/53/2215345.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_2215345_Fobs loop_ _publ_author_name 'M\"uller, Manuela' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Di-tert-butylmethylphosphonium chloride ; _journal_coeditor_code AT2409 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4150 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0601 _cell_length_b 10.5406 _cell_length_c 15.7074 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8218 _cod_data_source_file at2409Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa692 in P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.73 _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, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 4278.20 4400.73 113.41 o 4 0 0 66.12 79.76 4.40 o 6 0 0 118.55 113.47 4.15 o 8 0 0 3.15 2.22 3.43 o 1 1 0 1351.19 1017.54 24.34 o 2 1 0 158.35 156.47 4.24 o 3 1 0 3958.79 4202.50 42.48 o 4 1 0 1029.03 1102.74 12.95 o 5 1 0 1474.34 1448.73 31.05 o 6 1 0 417.04 439.63 10.09 o 7 1 0 185.60 183.63 6.23 o 8 1 0 15.95 16.96 2.45 o 0 2 0 5284.02 5019.26 89.17 o 1 2 0 188.55 194.35 5.59 o 2 2 0 3510.33 3538.08 46.16 o 3 2 0 589.38 687.65 13.41 o 4 2 0 566.09 591.97 11.01 o 5 2 0 13.62 15.07 2.71 o 6 2 0 450.13 452.76 7.12 o 7 2 0 311.37 319.52 8.30 o 8 2 0 64.68 56.46 2.79 o 1 3 0 525.61 498.78 10.51 o 2 3 0 1685.60 1678.49 25.88 o 3 3 0 996.67 1099.10 20.84 o 4 3 0 889.44 922.54 7.18 o 5 3 0 694.96 715.99 14.66 o 6 3 0 0.72 1.71 2.30 o 7 3 0 39.98 32.43 2.35 o 8 3 0 162.71 151.76 3.42 o 0 4 0 7051.99 7264.28 300.18 o 1 4 0 527.43 565.24 10.60 o 2 4 0 46.48 63.71 2.81 o 3 4 0 100.79 105.11 3.20 o 4 4 0 743.39 798.76 10.39 o 5 4 0 1106.09 1083.23 33.61 o 6 4 0 327.47 307.30 6.44 o 7 4 0 921.74 910.56 25.20 o 8 4 0 25.22 24.34 2.38 o 1 5 0 4236.42 4310.39 76.97 o 2 5 0 362.96 358.25 7.06 o 3 5 0 10.46 17.25 2.68 o 4 5 0 249.12 239.10 4.81 o 5 5 0 7.45 10.21 2.84 o 6 5 0 108.27 104.18 3.51 o 7 5 0 8.87 13.19 2.20 o 0 6 0 550.22 654.32 30.65 o 1 6 0 209.16 245.76 5.74 o 2 6 0 16.94 18.65 2.83 o 3 6 0 212.73 231.97 6.80 o 4 6 0 1072.87 1128.55 22.66 o 5 6 0 0.54 0.44 2.60 o 6 6 0 386.43 372.00 8.79 o 7 6 0 211.40 212.70 6.75 o 1 7 0 1396.98 1380.11 34.21 o 2 7 0 42.84 41.24 3.06 o 3 7 0 277.66 269.53 3.80 o 4 7 0 893.25 910.83 18.71 o 5 7 0 10.09 17.48 2.41 o 6 7 0 6.57 11.16 2.59 o 7 7 0 0.46 2.87 2.14 o 0 8 0 136.33 135.53 4.77 o 1 8 0 68.11 67.07 2.42 o 2 8 0 529.30 549.91 11.11 o 3 8 0 335.41 336.68 5.23 o 4 8 0 1192.72 1247.12 19.80 o 5 8 0 9.10 14.90 2.64 o 6 8 0 574.86 567.99 10.63 o 1 9 0 684.26 665.45 15.23 o 2 9 0 4.94 9.68 2.04 o 3 9 0 54.58 48.79 2.86 o 4 9 0 124.96 123.33 3.09 o 5 9 0 162.11 164.64 4.78 o 6 9 0 229.34 223.60 4.16 o 0 10 0 341.23 361.57 14.48 o 1 10 0 2.10 6.79 2.20 o 2 10 0 32.63 32.39 2.48 o 3 10 0 217.85 212.37 5.86 o 4 10 0 592.19 579.41 14.72 o 5 10 0 38.87 43.05 2.87 o 1 11 0 434.57 435.89 9.26 o 2 11 0 3.41 4.85 2.39 o 3 11 0 4.00 11.23 2.33 o 4 11 0 0.30 4.73 2.71 o 0 12 0 592.42 621.29 26.78 o 1 12 0 153.83 137.27 4.77 o 2 12 0 130.63 128.38 4.97 o 2 0 1 674.30 637.37 8.12 o 3 0 1 23.69 13.03 2.88 o 4 0 1 213.59 231.54 6.14 o 5 0 1 51.71 53.86 3.34 o 6 0 1 14.61 9.47 2.61 o 7 0 1 428.31 418.32 9.21 o 8 0 1 203.35 202.01 4.36 o -8 1 1 57.12 58.90 2.66 o -7 1 1 29.68 40.87 7.55 o -6 1 1 160.80 163.99 3.22 o -5 1 1 103.21 111.98 3.10 o -4 1 1 852.53 908.98 15.69 o -3 1 1 1850.65 1891.37 30.09 o -2 1 1 1133.94 1088.66 15.44 o -1 1 1 4512.88 4262.14 78.48 o 1 1 1 4582.64 4570.74 106.39 o 2 1 1 1130.61 1120.75 18.69 o 3 1 1 1872.33 1903.17 25.34 o 4 1 1 860.61 871.29 18.90 o 5 1 1 109.15 117.74 2.68 o 6 1 1 161.79 166.12 4.72 o 7 1 1 29.17 29.72 3.06 o 8 1 1 56.04 58.32 3.14 o -8 2 1 53.64 52.20 2.51 o -7 2 1 935.76 955.80 23.03 o -6 2 1 348.92 359.80 5.52 o -5 2 1 812.08 811.20 13.95 o -4 2 1 541.98 538.96 4.38 o -3 2 1 570.49 627.58 9.49 o -2 2 1 3065.20 3067.36 34.40 o -1 2 1 134.04 117.11 3.70 o 0 2 1 2771.48 2739.88 49.82 o 1 2 1 131.05 117.09 4.89 o 2 2 1 3064.92 3008.42 64.92 o 3 2 1 567.96 608.02 7.77 o 4 2 1 544.80 528.96 7.68 o 5 2 1 801.58 815.12 17.74 o 6 2 1 350.48 357.24 7.42 o 7 2 1 939.09 961.65 18.51 o 8 2 1 53.98 50.95 2.51 o -8 3 1 90.44 87.36 2.45 o -7 3 1 224.27 222.83 5.44 o -6 3 1 281.72 291.18 5.47 o -5 3 1 333.64 364.05 6.41 o -4 3 1 75.11 74.07 2.75 o -3 3 1 1644.66 1614.60 15.83 o -2 3 1 793.88 759.60 16.33 o -1 3 1 6800.42 7055.00 110.13 o 0 3 1 1180.41 1182.56 26.02 o 1 3 1 6829.45 7096.66 168.90 o 2 3 1 771.44 743.53 9.39 o 3 3 1 1690.14 1704.52 34.95 o 4 3 1 81.19 79.59 3.10 o 5 3 1 332.62 358.27 14.14 o 6 3 1 284.62 300.33 7.56 o 7 3 1 218.86 213.29 5.47 o 8 3 1 90.53 88.74 3.06 o -8 4 1 102.82 98.10 3.71 o -7 4 1 187.84 186.20 6.73 o -6 4 1 80.28 78.14 2.35 o -5 4 1 41.88 41.31 2.69 o -4 4 1 363.97 372.30 9.42 o -3 4 1 518.67 490.46 9.60 o -2 4 1 740.41 758.79 19.00 o -1 4 1 1367.30 1307.82 16.80 o 0 4 1 55.87 35.06 3.14 o 1 4 1 1383.87 1334.44 22.49 o 2 4 1 716.53 740.12 12.59 o 3 4 1 518.51 505.18 9.16 o 4 4 1 368.74 372.02 7.53 o 5 4 1 42.59 38.94 2.73 o 6 4 1 77.49 75.76 2.58 o 7 4 1 185.74 190.58 5.39 o 8 4 1 103.91 97.26 2.42 o -7 5 1 167.15 167.98 5.03 o -6 5 1 210.21 234.66 6.11 o -5 5 1 189.36 204.58 5.14 o -4 5 1 347.93 337.71 9.44 o -3 5 1 1348.70 1404.13 34.79 o -2 5 1 777.84 761.04 11.79 o -1 5 1 2198.56 2323.24 39.86 o 0 5 1 13.95 8.27 2.85 o 1 5 1 2229.56 2412.16 34.38 o 2 5 1 771.08 761.26 9.53 o 3 5 1 1367.79 1429.70 26.87 o 4 5 1 338.92 331.39 3.83 o 5 5 1 195.13 211.00 4.29 o 6 5 1 205.34 230.11 8.68 o 7 5 1 164.90 170.50 6.53 o -7 6 1 22.69 20.26 2.22 o -6 6 1 9.43 9.98 2.51 o -5 6 1 361.65 357.29 7.51 o -4 6 1 81.24 81.34 3.02 o -3 6 1 2310.75 2355.40 41.39 o -2 6 1 1488.12 1465.60 29.64 o -1 6 1 875.10 810.00 11.94 o 0 6 1 1049.70 991.75 23.00 o 1 6 1 875.15 806.35 11.54 o 2 6 1 1483.06 1508.91 24.07 o 3 6 1 2304.00 2386.98 40.65 o 4 6 1 77.85 73.62 2.96 o 5 6 1 372.53 375.69 10.79 o 6 6 1 9.49 12.79 2.26 o 7 6 1 21.27 21.90 2.22 o -7 7 1 219.86 204.49 5.10 o -6 7 1 854.04 845.26 17.04 o -5 7 1 186.08 183.19 3.42 o -4 7 1 235.25 255.59 4.76 o -3 7 1 360.39 358.53 5.01 o -2 7 1 701.84 674.06 14.21 o -1 7 1 601.47 620.75 13.48 o 0 7 1 16.18 16.31 2.44 o 1 7 1 606.44 637.94 16.57 o 2 7 1 696.86 671.28 11.96 o 3 7 1 368.91 369.58 7.60 o 4 7 1 230.53 256.04 4.46 o 5 7 1 187.99 189.49 5.07 o 6 7 1 839.75 824.11 24.03 o 7 7 1 218.43 210.86 7.71 o -6 8 1 106.64 112.68 2.49 o -5 8 1 146.18 140.45 4.65 o -4 8 1 140.79 139.04 3.79 o -3 8 1 417.70 415.18 7.83 o -2 8 1 107.51 114.98 3.25 o -1 8 1 416.81 441.57 15.31 o 0 8 1 43.05 36.92 2.43 o 1 8 1 413.44 439.70 10.62 o 2 8 1 110.38 119.45 3.93 o 3 8 1 405.00 414.42 9.11 o 4 8 1 140.30 140.23 3.40 o 5 8 1 155.59 154.60 3.32 o 6 8 1 105.42 108.72 3.87 o -6 9 1 436.38 429.90 8.94 o -5 9 1 11.51 15.64 2.49 o -4 9 1 31.24 34.64 2.81 o -3 9 1 132.35 135.57 4.87 o -2 9 1 52.80 48.24 2.78 o -1 9 1 261.39 237.06 6.82 o 0 9 1 336.75 335.51 7.24 o 1 9 1 267.31 237.75 5.99 o 2 9 1 50.44 51.19 2.37 o 3 9 1 125.22 132.63 4.04 o 4 9 1 29.59 35.18 2.86 o 5 9 1 12.81 16.69 2.95 o 6 9 1 428.80 412.78 9.96 o -5 10 1 176.27 166.07 4.49 o -4 10 1 690.87 680.11 18.86 o -3 10 1 395.03 421.11 11.54 o -2 10 1 289.08 284.66 8.89 o -1 10 1 38.40 39.63 2.12 o 0 10 1 181.89 195.44 7.44 o 1 10 1 35.93 39.33 2.28 o 2 10 1 282.63 280.75 10.23 o 3 10 1 394.55 394.51 11.60 o 4 10 1 689.28 679.74 16.37 o 5 10 1 176.82 176.12 4.45 o -4 11 1 71.80 69.26 3.23 o -3 11 1 172.46 167.47 7.02 o -2 11 1 315.26 323.45 13.89 o -1 11 1 756.95 747.58 21.47 o 0 11 1 183.92 172.54 4.42 o 1 11 1 746.03 759.30 28.14 o 2 11 1 315.91 312.49 12.55 o 3 11 1 168.61 171.92 6.69 o 4 11 1 73.80 65.43 2.87 o -2 12 1 80.87 87.45 2.59 o -1 12 1 58.95 59.83 2.50 o 0 12 1 1.25 -0.47 2.00 o 1 12 1 58.08 55.25 3.27 o 2 12 1 83.20 83.40 3.60 o 1 0 2 11606.26 12141.74 245.15 o 2 0 2 4504.87 4622.72 70.67 o 3 0 2 571.81 620.13 9.68 o 4 0 2 502.13 545.48 9.36 o 5 0 2 24.06 23.08 2.87 o 6 0 2 67.00 71.08 2.66 o 7 0 2 1.60 8.22 2.67 o 8 0 2 101.88 104.13 2.90 o -8 1 2 79.96 71.71 3.13 o -7 1 2 15.88 20.04 2.25 o -6 1 2 775.88 786.63 16.38 o -5 1 2 1348.47 1366.99 14.78 o -4 1 2 1904.86 1885.70 35.69 o -3 1 2 385.10 345.86 8.34 o -2 1 2 1442.53 1430.47 27.75 o -1 1 2 362.28 385.31 5.94 o 1 1 2 355.11 377.92 10.11 o 2 1 2 1465.18 1443.38 20.56 o 3 1 2 381.17 334.31 9.18 o 4 1 2 1902.69 1909.43 30.64 o 5 1 2 1336.81 1322.67 37.05 o 6 1 2 783.12 784.41 17.57 o 7 1 2 15.17 15.76 2.33 o 8 1 2 79.91 79.66 4.28 o -8 2 2 140.91 134.08 2.95 o -7 2 2 33.97 37.84 2.58 o -6 2 2 150.72 164.40 3.11 o -5 2 2 384.14 393.19 8.37 o -4 2 2 72.18 77.70 2.80 o -3 2 2 187.64 183.53 3.85 o -2 2 2 19.35 16.61 3.03 o -1 2 2 1049.76 976.31 30.56 o 0 2 2 167.62 148.88 4.02 o 1 2 2 1004.24 924.45 20.86 o 2 2 2 14.13 11.16 3.60 o 3 2 2 182.84 163.91 3.90 o 4 2 2 78.46 87.67 2.75 o 5 2 2 392.74 392.49 7.04 o 6 2 2 153.25 167.20 4.81 o 7 2 2 32.15 35.93 2.59 o 8 2 2 143.93 142.26 2.94 o -8 3 2 117.78 111.92 2.58 o -7 3 2 5.56 9.94 2.29 o -6 3 2 357.98 361.86 9.37 o -5 3 2 207.17 194.27 3.83 o -4 3 2 666.76 709.05 15.90 o -3 3 2 1739.97 1872.44 32.28 o -2 3 2 337.12 326.72 7.56 o -1 3 2 457.98 488.78 6.59 o 0 3 2 319.51 303.63 6.25 o 1 3 2 462.68 499.67 12.49 o 2 3 2 332.21 335.94 4.63 o 3 3 2 1739.14 1863.71 61.70 o 4 3 2 653.68 710.01 18.49 o 5 3 2 216.32 204.91 4.94 o 6 3 2 348.90 367.85 10.83 o 7 3 2 4.91 9.21 2.36 o 8 3 2 121.99 115.08 3.01 o -8 4 2 132.74 125.30 3.23 o -7 4 2 415.62 416.75 7.23 o -6 4 2 395.35 384.79 8.64 o -5 4 2 776.87 816.85 17.47 o -4 4 2 299.52 315.13 5.77 o -3 4 2 1146.30 1195.54 26.42 o -2 4 2 212.76 228.29 3.82 o -1 4 2 566.78 544.85 5.95 o 0 4 2 758.34 757.08 14.33 o 1 4 2 575.56 552.24 12.15 o 2 4 2 209.92 227.69 5.15 o 3 4 2 1151.74 1219.03 17.49 o 4 4 2 305.94 318.52 5.58 o 5 4 2 764.57 814.09 15.60 o 6 4 2 403.20 409.32 15.51 o 7 4 2 414.46 410.94 13.93 o 8 4 2 135.67 132.87 4.68 o -7 5 2 19.53 16.87 2.30 o -6 5 2 109.04 115.94 3.85 o -5 5 2 58.21 57.88 2.33 o -4 5 2 313.00 325.97 6.87 o -3 5 2 541.91 550.64 13.67 o -2 5 2 355.49 350.21 3.67 o -1 5 2 922.59 938.70 15.50 o 0 5 2 3151.56 3139.59 52.85 o 1 5 2 929.71 923.11 14.49 o 2 5 2 359.05 354.78 6.54 o 3 5 2 526.86 530.29 10.27 o 4 5 2 301.71 304.48 6.95 o 5 5 2 61.11 58.93 2.94 o 6 5 2 107.22 110.71 3.55 o 7 5 2 17.94 13.97 2.60 o -7 6 2 7.59 6.18 2.10 o -6 6 2 120.69 129.16 3.24 o -5 6 2 468.08 483.31 14.47 o -4 6 2 129.86 142.12 4.65 o -3 6 2 288.69 295.64 5.35 o -2 6 2 202.82 191.29 5.05 o -1 6 2 94.50 111.87 4.24 o 0 6 2 944.01 895.58 26.92 o 1 6 2 95.08 103.66 2.95 o 2 6 2 215.23 209.12 3.72 o 3 6 2 283.37 301.82 10.05 o 4 6 2 121.56 130.31 3.56 o 5 6 2 471.11 497.56 13.01 o 6 6 2 123.47 130.77 5.71 o 7 6 2 9.28 5.65 2.26 o -7 7 2 21.94 22.92 2.27 o -6 7 2 146.01 148.02 3.44 o -5 7 2 16.78 15.48 2.24 o -4 7 2 11.11 15.73 2.43 o -3 7 2 427.84 424.64 7.80 o -2 7 2 499.84 490.35 9.92 o -1 7 2 830.47 831.61 21.62 o 0 7 2 1179.56 1104.54 33.13 o 1 7 2 806.72 825.17 15.55 o 2 7 2 488.63 457.65 10.17 o 3 7 2 440.32 453.36 12.41 o 4 7 2 11.00 13.75 2.68 o 5 7 2 17.78 20.37 2.65 o 6 7 2 147.01 157.91 4.89 o 7 7 2 21.46 22.28 2.23 o -6 8 2 27.58 30.07 2.09 o -5 8 2 333.19 351.38 9.14 o -4 8 2 297.56 320.69 5.14 o -3 8 2 356.68 365.39 8.48 o -2 8 2 1088.47 1101.20 25.32 o -1 8 2 52.14 53.14 2.56 o 0 8 2 557.27 616.13 18.52 o 1 8 2 52.23 56.67 3.29 o 2 8 2 1090.99 1074.98 30.51 o 3 8 2 345.17 367.79 13.24 o 4 8 2 298.89 308.30 3.88 o 5 8 2 329.03 357.39 6.54 o 6 8 2 28.88 30.26 2.27 o -6 9 2 128.65 125.38 2.83 o -5 9 2 79.50 72.94 2.47 o -4 9 2 426.32 440.59 10.76 o -3 9 2 11.44 13.69 2.39 o -2 9 2 318.82 312.22 6.80 o -1 9 2 442.74 426.92 11.71 o 0 9 2 743.58 816.91 23.66 o 1 9 2 447.64 418.44 14.09 o 2 9 2 324.42 317.09 11.78 o 3 9 2 9.45 12.40 2.76 o 4 9 2 429.67 432.14 8.56 o 5 9 2 77.38 80.36 3.07 o 6 9 2 130.05 127.21 4.29 o -5 10 2 358.20 342.14 11.71 o -4 10 2 93.75 86.95 2.90 o -3 10 2 113.50 123.37 3.04 o -2 10 2 9.81 12.67 2.56 o -1 10 2 109.10 117.73 4.77 o 0 10 2 0.62 2.89 2.14 o 1 10 2 112.85 121.59 3.56 o 2 10 2 11.60 10.86 2.14 o 3 10 2 106.28 111.27 4.50 o 4 10 2 93.41 93.70 4.28 o 5 10 2 348.52 340.51 6.31 o -4 11 2 164.08 159.79 6.50 o -3 11 2 12.18 16.07 2.55 o -2 11 2 35.65 34.91 2.34 o -1 11 2 205.58 204.06 8.47 o 0 11 2 569.26 596.11 17.28 o 1 11 2 202.14 195.99 7.46 o 2 11 2 34.80 35.59 2.41 o 3 11 2 11.93 14.18 2.50 o 4 11 2 164.90 161.78 8.22 o -2 12 2 224.38 207.12 5.43 o -1 12 2 325.51 311.84 10.01 o 0 12 2 149.92 153.70 4.69 o 1 12 2 322.98 314.04 11.10 o 2 12 2 226.51 202.92 7.14 o 1 0 3 1333.26 1215.49 22.36 o 2 0 3 35.70 35.63 3.05 o 3 0 3 34.18 29.36 2.95 o 4 0 3 73.52 85.85 2.81 o 5 0 3 116.06 115.97 2.82 o 6 0 3 657.54 644.86 11.62 o 7 0 3 16.87 18.98 2.07 o 8 0 3 596.34 584.26 8.22 o -8 1 3 159.98 164.61 5.40 o -7 1 3 11.81 13.30 2.56 o -6 1 3 156.32 166.25 4.70 o -5 1 3 126.08 137.09 3.27 o -4 1 3 515.28 544.57 9.13 o -3 1 3 752.78 711.41 13.30 o -2 1 3 1869.75 1735.05 61.15 o -1 1 3 192.60 174.78 3.95 o 0 1 3 986.61 881.12 23.84 o 1 1 3 186.52 173.02 6.42 o 2 1 3 1865.32 1724.90 47.35 o 3 1 3 780.18 725.85 22.60 o 4 1 3 505.11 520.37 13.08 o 5 1 3 129.17 135.30 4.46 o 6 1 3 151.05 162.93 3.19 o 7 1 3 11.35 14.16 2.44 o 8 1 3 163.70 161.07 4.86 o -8 2 3 235.59 228.60 5.99 o -7 2 3 22.86 24.59 2.53 o -6 2 3 1278.59 1287.48 15.62 o -5 2 3 294.33 294.19 5.11 o -4 2 3 372.35 351.78 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