#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234256.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_2234256_Fobs loop_ _publ_author_name 'Mouas, Nardjes' 'Merazig, Hocine' 'Daran, Jean-Claude' 'Manoury, Eric' _publ_section_title ; rac-{[2-(Diphenylthiophosphoryl)ferrocenyl]methyl}dimethylammonium diphenyldithiophosphinate ; _journal_coeditor_code HP2031 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m381 _journal_page_last m382 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.557 _cell_angle_gamma 90.000 _cell_length_a 14.7800 _cell_length_b 18.3770 _cell_length_c 13.6318 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.7800 _[local]_cod_data_source_file hp2031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NM1F1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.04 _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+1/2' '-x, -y, -z' 'x, -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 2 0 0 16036.76 15646.60 228.16 o 3 0 0 13437.05 13947.62 155.16 o 4 0 0 110253.29 98961.48 804.05 o 5 0 0 1148.41 1203.40 19.03 o 6 0 0 4742.39 4889.56 53.67 o 7 0 0 88.57 118.53 7.65 o 8 0 0 1831.40 1973.20 30.86 o 9 0 0 61.48 84.53 7.01 o 10 0 0 8901.14 8701.21 85.65 o 11 0 0 2944.19 2953.40 67.65 o 12 0 0 413.54 389.41 26.03 o 13 0 0 234.49 228.53 21.30 o 14 0 0 1095.52 1165.78 47.28 o 15 0 0 2135.05 2285.75 69.60 o 16 0 0 431.19 496.06 35.27 o 17 0 0 223.24 169.35 30.96 o 2 1 0 12172.90 12127.24 188.91 o 3 1 0 48087.39 47595.25 302.94 o 4 1 0 324.04 364.54 9.03 o 5 1 0 5885.22 6314.94 57.93 o 6 1 0 1462.96 1301.08 18.60 o 7 1 0 716.96 539.00 12.41 o 8 1 0 56.96 58.86 5.66 o 9 1 0 680.12 614.49 13.38 o 10 1 0 3158.00 3131.76 33.57 o 11 1 0 4024.71 3991.95 44.50 o 12 1 0 538.95 550.37 18.88 o 13 1 0 7.27 7.87 8.98 o 14 1 0 16.54 16.92 9.26 o 15 1 0 1194.23 1270.75 36.82 o 16 1 0 610.57 740.74 29.75 o 17 1 0 110.37 95.05 13.26 o 2 2 0 13079.28 13467.80 159.01 o 3 2 0 1431.42 1679.93 16.13 o 4 2 0 212.00 222.26 5.75 o 5 2 0 15.38 30.05 3.92 o 6 2 0 6413.43 6433.52 51.28 o 7 2 0 104.64 135.18 8.15 o 8 2 0 1241.56 1154.66 22.23 o 9 2 0 3602.13 3500.39 36.03 o 10 2 0 763.26 769.91 16.47 o 11 2 0 0.89 5.76 6.38 o 12 2 0 392.07 375.97 15.95 o 13 2 0 2276.68 2352.41 40.96 o 14 2 0 507.47 540.38 27.91 o 15 2 0 278.91 292.30 18.78 o 16 2 0 11.03 13.51 10.66 o 17 2 0 342.15 339.82 21.40 o 1 3 0 5057.75 5271.56 66.67 o 2 3 0 26198.89 27010.49 178.94 o 3 3 0 4581.49 4522.25 59.01 o 4 3 0 1642.00 1762.05 16.80 o 5 3 0 4640.81 4913.85 39.39 o 6 3 0 638.68 713.12 13.17 o 7 3 0 1518.70 1670.93 27.26 o 8 3 0 4263.32 4058.00 48.22 o 9 3 0 1499.03 1404.12 41.50 o 10 3 0 529.51 544.82 18.24 o 11 3 0 180.19 147.77 10.80 o 12 3 0 3705.75 3875.47 55.94 o 13 3 0 365.71 394.35 17.21 o 14 3 0 843.63 830.66 28.79 o 15 3 0 6.63 8.70 13.22 o 16 3 0 4.34 -9.56 9.56 o 17 3 0 120.14 129.50 20.91 o 0 4 0 5260.82 5601.16 88.48 o 1 4 0 4741.23 5032.68 75.31 o 2 4 0 29.71 49.46 4.56 o 3 4 0 15594.40 15961.75 120.39 o 4 4 0 601.65 643.26 13.69 o 5 4 0 1762.20 1857.49 22.17 o 6 4 0 465.72 588.97 12.51 o 7 4 0 4222.47 4260.99 40.69 o 8 4 0 431.24 532.21 18.83 o 9 4 0 239.13 290.94 15.15 o 10 4 0 878.86 719.27 23.96 o 11 4 0 936.64 897.96 24.83 o 12 4 0 311.65 295.60 15.91 o 13 4 0 43.40 8.28 7.15 o 14 4 0 118.67 94.59 13.08 o 15 4 0 4.02 1.55 9.36 o 16 4 0 962.72 1047.25 38.36 o 17 4 0 3.82 -2.36 12.62 o 1 5 0 93.64 90.91 6.41 o 2 5 0 1230.50 1335.14 32.55 o 3 5 0 26.33 20.48 4.32 o 4 5 0 2603.06 2558.71 30.85 o 5 5 0 957.64 975.39 23.26 o 6 5 0 5127.14 5367.41 51.46 o 7 5 0 260.03 264.25 12.65 o 8 5 0 398.90 368.51 13.25 o 9 5 0 1337.61 1415.70 36.43 o 10 5 0 304.22 319.88 27.67 o 11 5 0 2079.71 2026.86 48.13 o 12 5 0 239.34 276.54 16.88 o 13 5 0 75.13 76.53 10.62 o 14 5 0 0.59 -12.28 12.28 o 15 5 0 843.75 793.84 32.12 o 16 5 0 80.67 121.63 16.02 o 17 5 0 99.36 78.61 18.02 o 0 6 0 1207.25 1339.18 29.47 o 1 6 0 4134.63 4243.03 71.20 o 2 6 0 6557.68 6714.88 60.07 o 3 6 0 1495.02 1544.10 25.24 o 4 6 0 221.58 220.39 18.40 o 5 6 0 2005.83 2037.88 32.25 o 6 6 0 3287.85 3499.37 42.20 o 7 6 0 1685.90 1707.66 23.86 o 8 6 0 1325.02 1211.55 22.91 o 9 6 0 307.47 316.01 11.29 o 10 6 0 1108.95 951.97 31.20 o 11 6 0 15.45 11.29 13.51 o 12 6 0 936.49 914.48 34.16 o 13 6 0 620.05 585.01 24.56 o 14 6 0 501.03 480.35 26.86 o 15 6 0 104.33 105.36 15.61 o 16 6 0 1867.04 1929.07 52.46 o 1 7 0 482.57 564.83 17.09 o 2 7 0 2609.12 2554.48 32.88 o 3 7 0 102.57 94.53 6.80 o 4 7 0 30.44 19.48 4.86 o 5 7 0 0.13 -6.23 6.23 o 6 7 0 214.55 223.38 13.65 o 7 7 0 53.12 45.89 5.52 o 8 7 0 1541.84 1577.93 25.92 o 9 7 0 40.08 21.44 6.80 o 10 7 0 0.76 -1.55 5.94 o 11 7 0 258.79 222.43 17.14 o 12 7 0 571.92 565.26 26.95 o 13 7 0 45.95 55.90 16.96 o 14 7 0 297.84 287.23 22.18 o 15 7 0 155.34 143.78 17.33 o 16 7 0 15.88 14.58 12.34 o 0 8 0 7551.31 7984.72 89.86 o 1 8 0 94.69 110.46 9.32 o 2 8 0 349.16 318.03 14.75 o 3 8 0 3158.31 3487.14 42.58 o 4 8 0 1082.95 1074.82 24.60 o 5 8 0 950.50 829.29 21.54 o 6 8 0 463.04 497.41 19.74 o 7 8 0 4.12 6.04 7.35 o 8 8 0 45.75 49.44 5.81 o 9 8 0 5065.74 5032.46 62.39 o 10 8 0 1463.18 1533.69 28.44 o 11 8 0 76.98 68.12 11.30 o 12 8 0 793.41 782.87 29.08 o 13 8 0 4671.03 4896.21 91.46 o 14 8 0 1166.69 1234.04 39.80 o 15 8 0 99.70 87.71 14.49 o 16 8 0 211.44 222.55 19.87 o 1 9 0 5841.81 6320.88 74.98 o 2 9 0 2441.74 2501.53 39.69 o 3 9 0 4040.35 4111.83 48.83 o 4 9 0 12530.51 12086.30 96.36 o 5 9 0 653.80 639.97 19.84 o 6 9 0 12925.61 12747.51 129.95 o 7 9 0 4827.70 4884.78 83.74 o 8 9 0 3297.16 3217.80 48.81 o 9 9 0 1654.71 1660.52 31.16 o 10 9 0 840.56 798.29 26.90 o 11 9 0 403.10 404.82 20.48 o 12 9 0 241.31 237.02 19.00 o 13 9 0 452.69 490.93 27.65 o 14 9 0 500.34 546.47 30.37 o 15 9 0 42.57 53.90 15.18 o 16 9 0 769.24 788.19 50.50 o 0 10 0 13621.78 14236.26 147.56 o 1 10 0 4032.84 4011.07 58.72 o 2 10 0 0.23 -3.77 6.87 o 3 10 0 2665.42 2684.80 39.08 o 4 10 0 5403.45 5486.18 62.42 o 5 10 0 1113.20 972.61 22.17 o 6 10 0 358.61 343.70 16.92 o 7 10 0 398.06 348.99 16.35 o 8 10 0 101.79 87.99 11.60 o 9 10 0 1461.64 1425.24 32.89 o 10 10 0 1387.24 1312.40 35.20 o 11 10 0 599.09 656.20 26.40 o 12 10 0 11.68 13.53 10.40 o 13 10 0 50.54 48.07 12.87 o 14 10 0 1212.20 1267.79 45.36 o 15 10 0 330.25 391.53 27.44 o 1 11 0 9917.11 10427.14 112.83 o 2 11 0 2117.28 1812.05 39.32 o 3 11 0 6488.09 6587.93 98.61 o 4 11 0 134.03 142.82 9.43 o 5 11 0 547.50 569.85 25.94 o 6 11 0 93.23 79.14 7.58 o 7 11 0 950.94 1024.59 28.43 o 8 11 0 62.32 82.82 10.82 o 9 11 0 1474.37 1465.88 43.68 o 10 11 0 155.74 181.21 14.84 o 11 11 0 4493.93 4447.13 90.85 o 12 11 0 1683.77 1669.97 47.76 o 13 11 0 268.21 269.94 22.88 o 14 11 0 5.09 11.28 11.10 o 15 11 0 324.13 350.26 29.01 o 0 12 0 4792.44 5102.22 73.08 o 1 12 0 705.79 639.08 19.09 o 2 12 0 2060.52 1812.32 41.19 o 3 12 0 656.63 677.73 24.71 o 4 12 0 1298.29 1200.02 25.60 o 5 12 0 90.55 65.66 7.49 o 6 12 0 8278.11 8126.18 104.88 o 7 12 0 2824.43 2869.40 44.61 o 8 12 0 10671.17 10441.19 114.84 o 9 12 0 852.64 869.53 28.93 o 10 12 0 9.51 16.20 8.97 o 11 12 0 2718.38 2746.37 59.38 o 12 12 0 117.47 155.03 15.89 o 13 12 0 685.69 572.67 30.54 o 14 12 0 207.13 206.77 20.21 o 15 12 0 388.17 330.61 32.54 o 1 13 0 16.58 21.66 5.79 o 2 13 0 4.67 3.37 8.51 o 3 13 0 1502.38 1470.48 53.62 o 4 13 0 121.96 128.83 10.57 o 5 13 0 907.32 786.97 21.98 o 6 13 0 195.04 183.52 10.73 o 7 13 0 212.88 204.31 22.10 o 8 13 0 138.03 142.30 11.74 o 9 13 0 563.81 539.34 23.17 o 10 13 0 778.51 741.62 25.23 o 11 13 0 1588.82 1678.30 43.91 o 12 13 0 795.89 811.72 31.53 o 13 13 0 20.99 5.37 10.93 o 14 13 0 523.25 454.68 28.83 o 0 14 0 10120.71 9228.17 133.02 o 1 14 0 3953.39 3844.82 89.76 o 2 14 0 25.13 12.46 10.13 o 3 14 0 2307.10 2377.96 60.03 o 4 14 0 3278.06 3105.48 59.63 o 5 14 0 74.42 55.52 7.97 o 6 14 0 69.32 63.52 7.72 o 7 14 0 314.86 284.85 14.71 o 8 14 0 42.92 25.59 7.34 o 9 14 0 64.81 40.72 7.45 o 10 14 0 369.10 296.33 18.76 o 11 14 0 51.69 57.29 11.07 o 12 14 0 8.40 -3.83 12.43 o 13 14 0 8.19 -12.30 12.30 o 14 14 0 58.93 21.93 13.45 o 1 15 0 301.15 300.59 20.01 o 2 15 0 88.54 96.87 13.10 o 3 15 0 47.88 65.75 11.87 o 4 15 0 1898.36 1771.72 45.52 o 5 15 0 6.48 -3.79 8.48 o 6 15 0 1208.48 1163.98 30.54 o 7 15 0 273.09 310.10 23.17 o 8 15 0 0.45 -9.07 9.07 o 9 15 0 477.18 470.35 22.80 o 10 15 0 44.79 38.00 9.50 o 11 15 0 5.02 -6.41 10.66 o 12 15 0 183.66 175.98 16.80 o 13 15 0 156.39 137.73 16.52 o 0 16 0 1741.44 1646.84 70.66 o 1 16 0 121.88 101.18 13.04 o 2 16 0 602.31 556.03 26.30 o 3 16 0 79.37 83.13 12.43 o 4 16 0 2449.99 2253.10 53.40 o 5 16 0 997.02 950.92 31.10 o 6 16 0 33.37 40.28 9.05 o 7 16 0 383.00 416.43 19.99 o 8 16 0 1317.68 1310.44 37.95 o 9 16 0 695.54 751.41 29.98 o 10 16 0 626.10 681.30 29.49 o 11 16 0 369.24 373.39 22.54 o 12 16 0 50.57 39.21 11.93 o 1 17 0 49.02 44.69 12.13 o 2 17 0 615.68 535.14 27.24 o 3 17 0 651.19 640.38 34.53 o 4 17 0 13.24 14.83 14.00 o 5 17 0 373.52 323.56 19.31 o 6 17 0 0.52 4.21 9.04 o 7 17 0 851.97 828.64 27.77 o 8 17 0 642.79 702.52 29.00 o 9 17 0 2481.45 2594.83 56.31 o 10 17 0 64.34 93.02 17.38 o 11 17 0 0.60 -11.31 11.31 o 12 17 0 224.48 218.61 20.64 o 0 18 0 1163.84 1200.84 58.96 o 1 18 0 227.45 211.91 18.82 o 2 18 0 49.84 43.93 11.48 o 3 18 0 42.76 45.48 11.88 o 4 18 0 56.71 40.63 14.13 o 5 18 0 982.79 1008.70 34.19 o 6 18 0 81.03 103.71 14.76 o 7 18 0 61.14 60.25 10.33 o 8 18 0 8.49 13.62 10.17 o 9 18 0 401.78 450.62 24.91 o 10 18 0 974.90 1084.86 38.01 o 11 18 0 189.90 215.22 27.71 o 1 19 0 183.52 201.42 19.02 o 2 19 0 20.02 13.78 12.00 o 3 19 0 213.86 154.39 19.07 o 4 19 0 731.20 735.90 32.98 o 5 19 0 63.78 48.43 11.60 o 6 19 0 350.16 400.06 20.67 o 7 19 0 96.71 26.85 9.82 o 8 19 0 422.99 463.11 24.63 o 9 19 0 128.07 195.88 20.36 o 10 19 0 510.65 516.53 37.36 o 0 20 0 665.25 707.09 48.84 o 1 20 0 828.21 817.20 36.92 o 2 20 0 2.45 5.01 12.97 o 3 20 0 31.36 36.47 14.21 o 4 20 0 145.38 143.20 15.01 o 5 20 0 2876.28 2892.88 61.65 o 6 20 0 51.82 52.56 11.62 o 7 20 0 530.18 584.19 28.47 o 8 20 0 45.73 16.59 15.66 o 9 20 0 504.32 484.33 41.53 o 1 21 0 201.21 304.10 25.07 o 2 21 0 3744.01 3963.86 98.45 o 3 21 0 381.45 419.97 27.46 o 4 21 0 152.76 132.54 18.11 o 5 21 0 4.23 10.32 18.52 o 6 21 0 3.87 -11.69 11.69 o 7 21 0 125.44 145.58 15.87 o 0 22 0 139.95 130.12 31.95 o 1 22 0 188.01 231.41 23.66 o 2 22 0 51.61 124.70 22.42 o 3 22 0 360.22 393.40 32.67 o 4 22 0 4.68 3.28 12.50 o 5 22 0 54.72 41.14 12.08 o 6 22 0 80.74 54.45 14.44 o 1 23 0 30.98 69.74 30.77 o 2 23 0 91.60 156.89 32.92 o 3 23 0 528.17 641.92 73.03 o -17 1 1 711.46 712.20 32.42 o -16 1 1 904.65 995.52 36.42 o -15 1 1 871.79 896.86 30.41 o -14 1 1 490.81 501.39 22.34 o -13 1 1 547.84 537.83 21.77 o -12 1 1 2578.18 2524.60 39.02 o -11 1 1 4084.04 4285.77 51.72 o -10 1 1 99.26 93.61 5.66 o -9 1 1 2155.10 2274.45 25.65 o -8 1 1 8401.51 8347.46 57.27 o -7 1 1 3514.21 3488.08 30.38 o -6 1 1 1576.58 1892.21 25.18 o -5 1 1 2350.89 2263.46 18.93 o -4 1 1 15871.76 16592.36 131.72 o -3 1 1 0.11 23.53 3.54 o 2 1 1 1001.39 935.74 11.93 o 3 1 1 28375.01 27894.26 296.91 o 4 1 1 2563.24 2526.12 23.37 o 5 1 1 322.04 322.89 8.99 o 6 1 1 37.94 72.06 6.07 o 7 1 1 1455.95 1486.91 24.05 o 8 1 1 265.44 260.74 10.40 o 9 1 1 103.33 91.05 6.33 o 10 1 1 517.21 460.36 16.39 o 11 1 1 0.25 9.78 7.12 o 12 1 1 470.68 453.41 17.83 o 13 1 1 1525.15 1575.16 38.04 o 14 1 1 1899.20 2023.86 45.25 o 15 1 1 2151.92 2223.16 49.28 o 16 1 1 2129.59 2066.68 49.30 o 17 1 1 0.97 -18.18 18.18 o -17 2 1 346.57 354.44 21.10 o -16 2 1 187.42 221.94 16.95 o -15 2 1 401.69 448.94 24.43 o -14 2 1 142.91 143.53 14.51 o -13 2 1 108.45 106.87 9.47 o -12 2 1 1173.72 1102.15 31.99 o -11 2 1 8490.54 8291.47 73.56 o -10 2 1 1.27 11.63 4.93 o -9 2 1 685.92 552.51 11.93 o -8 2 1 56.15 33.23 4.46 o -7 2 1 880.88 829.89 14.03 o -6 2 1 1660.65 1849.39 18.91 o -5 2 1 5586.44 6029.95 37.69 o -4 2 1 9893.65 10658.50 60.41 o -3 2 1 2341.92 2799.53 31.12 o -2 2 1 2627.43 2824.65 35.22 o 1 2 1 7655.73 7835.12 101.57 o 2 2 1 12386.07 12760.00 112.64 o 3 2 1 21850.06 21873.92 206.60 o 4 2 1 1250.75 1269.08 16.79 o 5 2 1 1240.45 1275.34 26.88 o 6 2 1 416.58 452.50 13.55 o 7 2 1 19.22 6.69 6.80 o 8 2 1 2422.35 2350.21 28.63 o 9 2 1 4317.43 4063.55 46.19 o 10 2 1 1111.17 999.91 18.70 o 11 2 1 1552.60 1445.69 30.20 o 12 2 1 577.74 543.33 19.69 o 13 2 1 1617.26 1674.67 35.42 o 14 2 1 434.40 420.62 21.33 o 15 2 1 681.24 633.66 26.66 o 16 2 1 75.51 92.26 12.90 o -17 3 1 377.30 363.11 21.84 o -16 3 1 60.52 60.28 12.18 o -15 3 1 135.23 102.76 11.76 o -14 3 1 1083.94 1107.18 32.23 o -13 3 1 147.95 155.96 12.10 o -12 3 1 1410.79 1410.06 31.23 o -11 3 1 161.15 120.44 12.51 o -10 3 1 5.09 -5.96 5.96 o -9 3 1 1424.50 1367.46 34.25 o -8 3 1 2774.65 2863.52 34.78 o -7 3 1 108.68 169.13 7.78 o -6 3 1 8572.04 8994.88 65.24 o -5 3 1 2870.91 2940.39 25.30 o -4 3 1 762.78 800.85 10.96 o -3 3 1 11953.63 12557.90 83.09 o -2 3 1 13037.96 14039.46 125.90 o -1 3 1 19500.62 19856.26 242.45 o 0 3 1 7839.00 8128.68 80.54 o 1 3 1 2636.64 2668.62 45.26 o 2 3 1 3486.94 3962.52 42.36 o 3 3 1 5206.22 5325.89 62.27 o 4 3 1 8952.84 8874.27 87.54 o 5 3 1 7774.39 7832.84 83.61 o 6 3 1 197.52 172.01 8.81 o 7 3 1 4099.25 4383.42 55.08 o 8 3 1 5762.65 5610.50 67.65 o 9 3 1 1070.65 1019.52 24.73 o 10 3 1 1485.63 1396.83 30.36 o 11 3 1 194.72 188.58 11.84 o 12 3 1 1881.18 1903.29 36.63 o 13 3 1 44.47 58.37 9.24 o 14 3 1 69.44 34.74 9.81 o 15 3 1 481.25 497.37 24.00 o 16 3 1 21.29 26.32 11.42 o -17 4 1 853.95 891.74 32.90 o -16 4 1 1139.04 1204.15 36.74 o -15 4 1 148.77 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