#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211692.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_2211692_Fobs loop_ _publ_author_name 'Klausmeyer, Kevin K.' 'Hung, Fernando' _publ_section_title ; 2-(Diphenylphosphinoylmethyl)pyridinium tetrafluoroborate ; _journal_coeditor_code YM2033 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5560 _journal_page_last o5562 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.314 _cell_angle_gamma 90.000 _cell_length_a 16.7528 _cell_length_b 13.9287 _cell_length_c 15.6609 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.7329 _cod_data_source_file ym2033Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kk141 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.55 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 135757.14 130297.59 5088.30 o 20 0 0 1893.38 1926.60 88.28 o 22 0 0 452.83 442.44 34.73 o 1 1 0 7459.58 7936.85 229.94 o 3 1 0 2064.87 1955.28 32.70 o 5 1 0 41.47 31.26 20.55 o 7 1 0 10622.85 10930.64 290.60 o 9 1 0 1039.64 1154.41 53.39 o 11 1 0 965.99 849.84 42.62 o 15 1 0 203.24 151.37 15.17 o 17 1 0 21.27 11.61 11.45 o 19 1 0 292.84 268.22 19.66 o 21 1 0 336.96 285.46 29.88 o 0 2 0 25.87 2.69 3.24 o 2 2 0 8663.88 8757.33 136.55 o 4 2 0 13344.02 14589.00 210.68 o 6 2 0 3167.35 3468.05 72.15 o 8 2 0 303.73 432.69 13.29 o 10 2 0 169.04 224.86 9.57 o 12 2 0 1265.52 1353.70 36.24 o 14 2 0 4685.08 4497.01 102.36 o 16 2 0 720.94 691.04 31.48 o 18 2 0 40.16 18.20 12.29 o 20 2 0 1604.53 1622.49 84.79 o 22 2 0 31.36 42.17 18.35 o 1 3 0 0.20 -3.84 3.84 o 3 3 0 7099.32 6694.74 98.38 o 5 3 0 7461.11 7620.84 111.17 o 7 3 0 5241.00 6445.15 108.28 o 9 3 0 3134.25 3185.55 56.88 o 11 3 0 1018.02 940.41 26.08 o 13 3 0 2983.65 3017.98 75.59 o 15 3 0 679.19 621.38 26.12 o 17 3 0 212.03 196.08 15.56 o 19 3 0 1136.93 1029.10 35.78 o 21 3 0 118.34 132.29 18.16 o 0 4 0 534.14 495.32 20.30 o 2 4 0 177.27 176.35 11.81 o 4 4 0 15168.57 15054.19 225.87 o 6 4 0 10455.42 11374.47 173.20 o 8 4 0 26558.56 27989.68 426.31 o 10 4 0 4524.25 4947.70 88.02 o 12 4 0 3991.26 3833.74 65.00 o 14 4 0 1060.13 1055.00 34.88 o 16 4 0 83.16 56.33 8.86 o 18 4 0 2567.63 2472.52 65.90 o 20 4 0 371.93 305.49 66.28 o 22 4 0 1774.11 1648.27 64.83 o 1 5 0 382.24 339.97 13.79 o 3 5 0 57.00 90.86 9.54 o 5 5 0 0.40 -1.73 4.26 o 7 5 0 1008.64 738.39 21.74 o 9 5 0 1269.07 1437.73 34.10 o 11 5 0 4502.89 4097.05 77.65 o 13 5 0 216.47 231.79 12.41 o 15 5 0 1412.17 1465.16 40.84 o 17 5 0 31.44 70.73 13.11 o 19 5 0 19.47 21.52 21.84 o 21 5 0 5.16 19.34 14.69 o 0 6 0 5693.36 5738.42 135.30 o 2 6 0 6793.50 7403.04 267.16 o 4 6 0 4696.69 4601.03 98.03 o 6 6 0 6964.88 6822.54 138.11 o 8 6 0 7496.92 7423.09 199.77 o 10 6 0 3.60 -2.93 6.10 o 12 6 0 638.92 601.56 30.78 o 14 6 0 326.15 309.67 17.22 o 16 6 0 1389.27 1413.18 50.99 o 18 6 0 3120.67 2928.55 102.85 o 20 6 0 181.83 148.99 43.68 o 1 7 0 618.03 571.59 21.32 o 3 7 0 262.56 302.03 18.48 o 5 7 0 10149.61 10181.16 219.41 o 7 7 0 3441.24 3244.77 76.55 o 9 7 0 1654.71 1385.09 49.13 o 11 7 0 2694.26 2771.31 80.71 o 13 7 0 128.68 120.59 18.17 o 15 7 0 495.54 544.09 27.70 o 17 7 0 1113.60 1158.67 57.64 o 19 7 0 1146.69 1125.25 59.02 o 21 7 0 258.50 267.46 33.85 o 0 8 0 9347.61 9376.14 267.49 o 2 8 0 549.11 767.48 31.85 o 4 8 0 100.78 35.85 9.47 o 6 8 0 22.50 56.34 10.74 o 8 8 0 2288.54 2154.08 67.95 o 10 8 0 385.30 554.62 32.87 o 12 8 0 4119.29 4415.36 120.15 o 14 8 0 511.09 396.52 26.01 o 16 8 0 394.42 396.98 31.46 o 18 8 0 112.98 80.30 22.08 o 20 8 0 576.31 499.58 44.37 o 1 9 0 737.45 873.07 33.74 o 3 9 0 5160.06 5278.30 118.23 o 5 9 0 2404.61 2104.95 59.75 o 7 9 0 922.50 886.33 35.42 o 9 9 0 2043.34 2291.54 75.43 o 11 9 0 558.91 497.53 34.10 o 13 9 0 431.14 320.76 29.39 o 15 9 0 419.43 494.21 31.07 o 17 9 0 312.18 306.92 33.91 o 19 9 0 684.83 621.99 51.72 o 0 10 0 8513.92 7041.42 359.09 o 2 10 0 2081.44 1953.43 58.30 o 4 10 0 17758.63 16357.85 518.75 o 6 10 0 1723.85 1776.32 55.97 o 8 10 0 6803.90 6818.32 178.75 o 10 10 0 3890.85 4534.63 128.22 o 12 10 0 3563.05 3807.07 114.06 o 14 10 0 240.68 231.20 28.59 o 16 10 0 2477.11 2781.82 95.43 o 18 10 0 1068.94 1209.55 69.29 o 1 11 0 204.14 219.16 24.80 o 3 11 0 5232.80 4989.95 145.39 o 5 11 0 120.82 133.35 18.07 o 7 11 0 17728.89 18070.95 355.80 o 9 11 0 89.46 65.48 15.71 o 11 11 0 574.86 512.77 39.25 o 13 11 0 554.38 596.16 42.54 o 15 11 0 1910.27 2053.18 80.81 o 17 11 0 191.47 194.50 28.11 o 0 12 0 2809.67 2431.53 148.04 o 2 12 0 0.43 -2.33 10.42 o 4 12 0 228.85 257.95 28.97 o 6 12 0 3390.71 3346.90 129.06 o 8 12 0 1152.32 1138.85 94.90 o 10 12 0 830.93 812.21 75.11 o 12 12 0 59.38 14.73 15.97 o 14 12 0 179.58 169.62 27.38 o 16 12 0 244.71 345.38 38.41 o 1 13 0 12.43 37.53 18.37 o 3 13 0 91.99 26.30 18.98 o 5 13 0 50.22 55.97 18.83 o 7 13 0 194.49 224.20 29.17 o 9 13 0 46.87 46.16 18.15 o 11 13 0 64.31 58.79 41.41 o 13 13 0 637.07 743.75 52.83 o 15 13 0 288.63 398.27 73.78 o 0 14 0 4735.07 3937.38 220.39 o 2 14 0 4.68 -13.86 15.70 o 4 14 0 389.52 453.48 50.67 o 6 14 0 21.71 59.96 22.69 o 8 14 0 5.56 -7.28 14.81 o 10 14 0 394.33 346.60 47.67 o 12 14 0 1140.05 1258.08 98.83 o 14 14 0 971.54 1172.07 68.37 o 1 15 0 1964.12 1875.44 99.25 o 3 15 0 1725.51 1549.05 88.14 o 5 15 0 477.46 562.85 58.34 o 7 15 0 652.67 525.41 85.09 o 9 15 0 2.82 1.09 20.36 o 11 15 0 1633.97 1948.57 88.42 o 13 15 0 22.35 78.92 28.94 o 0 16 0 285.92 351.43 70.38 o 2 16 0 833.97 913.56 74.32 o 4 16 0 1087.57 956.12 76.29 o 6 16 0 550.83 419.99 77.66 o 8 16 0 181.44 98.44 45.35 o 10 16 0 16.52 8.22 22.46 o 12 16 0 59.33 42.01 43.53 o 1 17 0 350.60 383.96 53.64 o 3 17 0 377.97 323.04 49.72 o 5 17 0 267.60 237.07 43.83 o 7 17 0 436.55 478.24 89.64 o 9 17 0 0.47 -18.38 47.10 o 0 18 0 356.66 450.48 85.55 o 2 18 0 19.53 -12.38 28.67 o 4 18 0 1002.53 1021.96 121.64 o 6 18 0 102.12 63.40 44.14 o -21 1 1 163.56 163.36 23.36 o -19 1 1 945.45 961.74 36.78 o -9 1 1 194.85 252.39 18.81 o -7 1 1 5071.35 4881.72 188.23 o -5 1 1 31811.72 33298.80 1231.31 o -3 1 1 456.13 419.06 9.12 o -1 1 1 8314.61 8517.12 230.91 o 1 1 1 3520.26 1394.32 170.27 o 3 1 1 606.76 627.64 11.29 o 5 1 1 230.91 277.21 8.03 o 7 1 1 13975.10 15014.16 258.26 o 9 1 1 3689.27 3888.74 87.38 o 11 1 1 5923.82 6550.29 123.10 o 13 1 1 936.99 982.58 28.07 o 15 1 1 72.83 74.75 24.42 o 17 1 1 317.86 314.05 13.81 o 19 1 1 51.91 47.91 10.23 o 21 1 1 3.72 7.49 11.00 o -22 2 1 1403.31 1236.77 71.74 o -20 2 1 1340.64 1262.56 69.77 o -18 2 1 1520.97 1481.67 53.19 o -16 2 1 308.28 331.33 20.36 o -14 2 1 2865.17 2671.30 109.81 o -12 2 1 168.13 146.17 9.18 o -10 2 1 2869.02 2922.43 66.75 o -8 2 1 6106.98 6718.98 144.42 o -6 2 1 1.29 22.85 4.57 o -4 2 1 895.60 847.34 17.81 o -2 2 1 1586.40 1646.02 28.36 o 0 2 1 22477.93 22291.78 939.50 o 2 2 1 6675.64 7401.89 114.26 o 4 2 1 18240.65 18836.15 285.62 o 6 2 1 401.18 475.92 10.60 o 8 2 1 8349.75 7445.17 132.62 o 10 2 1 1017.70 1222.39 29.61 o 12 2 1 13472.72 12832.56 238.13 o 14 2 1 2630.83 2674.32 66.87 o 16 2 1 2739.59 2675.55 56.46 o 18 2 1 0.80 2.79 6.53 o 20 2 1 190.92 187.92 19.79 o 22 2 1 287.49 284.78 22.96 o -21 3 1 270.34 260.73 36.10 o -19 3 1 2849.60 2573.95 123.46 o -17 3 1 253.35 264.97 22.04 o -15 3 1 1370.74 1273.50 39.41 o -13 3 1 2913.43 2817.97 70.67 o -11 3 1 2027.70 1962.16 51.85 o -9 3 1 183.25 249.73 15.32 o -7 3 1 304.03 375.53 11.30 o -5 3 1 2111.70 1917.81 33.68 o -3 3 1 24035.65 24648.38 362.75 o -1 3 1 1708.26 1682.91 47.38 o 1 3 1 80348.27 83393.95 3027.18 o 3 3 1 189.83 229.02 7.94 o 5 3 1 1972.53 2205.31 39.71 o 7 3 1 2014.24 2236.10 40.71 o 9 3 1 1082.37 1148.08 22.61 o 11 3 1 2387.45 2270.65 40.36 o 13 3 1 1180.81 1161.50 32.08 o 15 3 1 3466.18 3389.60 95.41 o 17 3 1 1958.89 1805.31 44.23 o 19 3 1 222.75 176.14 15.51 o 21 3 1 970.66 833.09 41.23 o -22 4 1 57.70 69.73 16.83 o -20 4 1 0.10 45.98 31.70 o -18 4 1 504.57 514.94 24.24 o -16 4 1 25.87 19.92 6.88 o -14 4 1 72.62 101.70 8.45 o -12 4 1 215.52 241.19 11.40 o -10 4 1 45.18 114.82 8.89 o -8 4 1 6333.43 7219.42 123.36 o -6 4 1 10864.13 11487.79 174.52 o -4 4 1 37.04 52.52 5.70 o -2 4 1 234.53 213.30 13.51 o 0 4 1 277.63 503.22 15.62 o 2 4 1 256.26 356.93 13.29 o 4 4 1 1188.23 1384.26 31.23 o 6 4 1 12756.52 14622.64 240.27 o 8 4 1 15190.29 15098.96 235.09 o 10 4 1 1970.09 2113.78 40.21 o 12 4 1 3691.57 3640.19 63.29 o 14 4 1 16.38 18.07 6.15 o 16 4 1 761.22 797.93 46.49 o 18 4 1 92.77 133.82 15.18 o 20 4 1 863.69 882.11 47.55 o 22 4 1 126.36 96.24 19.72 o -21 5 1 583.10 419.02 32.38 o -19 5 1 718.56 645.35 43.68 o -17 5 1 48.92 32.66 10.45 o -15 5 1 964.45 1211.40 35.43 o -13 5 1 0.68 3.16 6.00 o -11 5 1 4345.70 4779.34 88.19 o -9 5 1 528.11 740.89 22.09 o -7 5 1 617.65 571.09 18.52 o -5 5 1 12.36 91.88 11.58 o -3 5 1 616.53 784.38 25.31 o -1 5 1 51.48 111.57 9.24 o 1 5 1 131.11 50.33 6.71 o 3 5 1 11772.14 12375.12 234.48 o 5 5 1 398.75 420.46 15.84 o 7 5 1 18091.99 20226.65 371.05 o 9 5 1 828.46 837.73 24.41 o 11 5 1 392.86 485.80 17.16 o 13 5 1 1374.85 1303.88 31.00 o 15 5 1 960.24 905.35 46.76 o 17 5 1 121.75 88.94 14.50 o 19 5 1 5366.52 4792.54 148.07 o 21 5 1 16.30 9.42 15.23 o -20 6 1 497.78 331.11 32.07 o -18 6 1 911.29 874.96 47.47 o -16 6 1 436.14 371.36 21.36 o -14 6 1 673.31 694.81 27.52 o -12 6 1 2928.85 3038.39 70.92 o -10 6 1 360.00 426.42 20.33 o -8 6 1 4125.74 3944.38 76.81 o -6 6 1 4322.34 4326.25 93.89 o -4 6 1 3036.63 3010.61 69.47 o -2 6 1 20020.04 20235.24 393.61 o 0 6 1 9100.45 9719.49 153.70 o 2 6 1 1153.52 1209.92 31.95 o 4 6 1 8294.44 7798.25 178.51 o 6 6 1 607.88 630.56 24.48 o 8 6 1 720.83 728.09 26.64 o 10 6 1 738.83 676.92 25.89 o 12 6 1 3484.29 3129.46 66.30 o 14 6 1 11.19 4.66 8.73 o 16 6 1 3544.05 3353.55 94.53 o 18 6 1 54.82 108.64 40.42 o 20 6 1 678.20 681.11 44.91 o -21 7 1 158.34 135.61 25.58 o -19 7 1 457.97 395.98 36.73 o -17 7 1 1221.69 982.68 120.58 o -15 7 1 1407.85 1287.16 50.34 o -13 7 1 463.19 456.93 29.11 o -11 7 1 178.44 92.05 15.90 o -9 7 1 1161.32 1369.46 41.48 o -7 7 1 609.34 530.77 28.53 o -5 7 1 96.16 76.51 10.92 o -3 7 1 598.36 720.00 31.73 o -1 7 1 9504.09 9679.20 170.70 o 1 7 1 3167.13 3891.88 87.69 o 3 7 1 683.79 871.93 30.68 o 5 7 1 531.98 708.13 27.83 o 7 7 1 131.18 237.58 17.67 o 9 7 1 1474.49 1257.87 46.53 o 11 7 1 101.31 162.49 19.18 o 13 7 1 849.47 660.54 29.66 o 15 7 1 19.50 23.36 11.20 o 17 7 1 7.23 2.89 14.89 o 19 7 1 0.86 19.31 19.95 o 21 7 1 110.60 44.54 21.39 o -20 8 1 33.92 29.95 24.42 o -18 8 1 1135.92 945.25 55.19 o -16 8 1 1059.63 867.37 56.32 o -14 8 1 1710.57 1606.57 79.19 o -12 8 1 2738.98 2690.90 82.82 o -10 8 1 109.23 126.76 18.09 o -8 8 1 435.50 542.72 28.35 o -6 8 1 1303.94 1212.63 39.91 o -4 8 1 592.42 757.45 30.23 o -2 8 1 607.10 469.85 27.15 o 0 8 1 9918.79 10684.50 212.52 o 2 8 1 1097.42 1194.57 39.04 o 4 8 1 9002.44 8609.01 175.89 o 6 8 1 119.77 144.66 15.25 o 8 8 1 1615.75 1545.21 55.32 o 10 8 1 84.69 145.15 19.63 o 12 8 1 866.24 931.24 75.13 o 14 8 1 18.44 10.82 10.23 o 16 8 1 721.11 757.76 41.06 o 18 8 1 17.61 41.76 26.85 o 20 8 1 183.18 261.74 45.28 o -19 9 1 77.01 82.76 24.32 o -17 9 1 6.80 0.39 13.44 o -15 9 1 743.65 688.06 40.80 o -13 9 1 1220.39 1301.10 55.19 o -11 9 1 1489.11 1306.88 77.34 o -9 9 1 17.72 -1.52 10.48 o -7 9 1 2148.32 2289.83 63.91 o -5 9 1 203.02 243.59 20.26 o -3 9 1 5024.77 5032.62 130.45 o -1 9 1 620.27 631.44 25.08 o 1 9 1 1031.67 1121.73 34.81 o 3 9 1 319.66 367.04 23.65 o 5 9 1 1331.12 1419.35 46.54 o 7 9 1 1241.91 1101.56 40.40 o 9 9 1 3420.78 3292.04 123.54 o 11 9 1 501.86 450.92 33.37 o 13 9 1 9.40 -3.83 10.41 o 15 9 1 0.19 14.16 11.41 o 17 9 1 163.49 154.51 23.76 o 19 9 1 1296.43 1352.70 73.49 o -18 10 1 478.52 376.97 43.23 o -16 10 1 455.11 507.91 39.57 o -14 10 1 144.94 135.21 23.40 o -12 10 1 2357.20 2386.46 83.10 o -10 10 1 1125.54 1267.48 55.99 o -8 10 1 10542.74 10097.64 224.64 o -6 10 1 1000.71 946.94 38.72 o -4 10 1 5330.65 4813.84 113.00 o -2 10 1 5.08 4.42 7.55 o 0 10 1 1169.97 1225.33 43.43 o 2 10 1 199.16 190.15 22.77 o 4 10 1 2102.55 1864.41 57.34 o 6 10 1 183.25 97.99 16.19 o 8 10 1 3222.16 3175.22 84.16 o 10 10 1 603.22 677.41 56.02 o 12 10 1 100.88 118.68 21.09 o 14 10 1 986.43 1028.17 44.39 o 16 10 1 121.93 105.43 23.18 o 18 10 1 209.43 270.35 37.44 o -17 11 1 143.12 115.10 33.25 o -15 11 1 722.12 592.17 44.68 o -13 11 1 0.23 16.08 12.98 o -11 11 1 167.49 108.84 21.72 o -9 11 1 258.95 313.05 30.08 o -7 11 1 19.22 10.97 13.46 o -5 11 1 6360.89 5943.10 136.40 o -3 11 1 51.23 38.21 11.27 o -1 11 1 1961.60 1735.39 65.38 o 1 11 1 2190.73 1936.63 87.73 o 3 11 1 269.00 254.25 23.12 o 5 11 1 211.42 218.02 24.02 o 7 11 1 2467.19 2246.74 68.82 o 9 11 1 3818.79 4019.15 188.76 o 11 11 1 19.83 13.89 14.79 o 13 11 1 5.42 -2.09 13.64 o 15 11 1 155.59 231.54 27.74 o 17 11 1 3.88 -1.72 15.53 o -16 12 1 759.51 935.21 57.43 o -14 12 1 398.72 518.36 44.07 o -12 12 1 799.69 891.69 52.34 o -10 12 1 78.39 153.82 35.92 o -8 12 1 46.93 20.20 15.06 o -6 12 1 2684.55 2700.30 81.31 o -4 12 1 2401.90 2138.73 77.63 o -2 12 1 528.46 469.15 36.18 o 0 12 1 549.12 509.05 47.44 o 2 12 1 33.30 39.22 13.90 o 4 12 1 1295.21 1041.43 58.06 o 6 12 1 806.33 743.18 41.45 o 8 12 1 497.36 656.66 44.79 o 10 12 1 81.59 100.67 21.99 o 12 12 1 99.14 175.46 27.19 o 14 12 1 803.84 750.60 46.28 o 16 12 1 553.32 624.90 48.63 o -15 13 1 2889.81 3274.64 115.62 o -13 13 1 161.24 164.39 30.49 o -11 13 1 982.90 1184.88 60.94 o -9 13 1 966.02 1116.87 87.64 o -7 13 1 1412.24 1645.88 115.16 o -5 13 1 906.75 1020.50 53.04 o -3 13 1 2601.23 2537.21 177.23 o -1 13 1 825.54 794.86 58.18 o 1 13 1 3205.49 3085.27 127.63 o 3 13 1 954.25 865.08 65.07 o 5 13 1 5034.23 4932.49 349.99 o 7 13 1 537.44 697.61 61.93 o 9 13 1 98.19 90.58 22.10 o 11 13 1 353.50 402.36 40.12 o 13 13 1 97.71 148.24 28.36 o 15 13 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