#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/53/2015329.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_2015329_Fobs loop_ _publ_author_name 'L\'opez Cort\'es, Jos\'e Guadalupe' 'Vincendeau, Sandrine' 'Daran, Jean-Claude' 'Manoury, Eric' 'Gouygou, Maryse' _publ_section_title ; Three new enantiomerically pure ferrocenylphosphole compounds ; _journal_coeditor_code SK3012 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m188 _journal_page_last m191 _journal_volume 62 _journal_year 2006 _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 96.730 _cell_angle_gamma 90.000 _cell_length_a 7.1110 _cell_length_b 12.8620 _cell_length_c 10.2230 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.8084 _[local]_cod_data_source_file sk3012Vsup3.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' CRYSTALS_cif in space group P 1 21 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.10 _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 -15 0 69.56 57.49 23.10 o 2 -15 0 97.68 93.35 9.91 o 0 -14 0 24.00 29.56 15.99 o 1 -14 0 336.38 310.73 11.06 o 2 -14 0 212.41 199.34 11.86 o 3 -14 0 80.80 60.57 11.39 o 4 -14 0 16.54 23.06 15.80 o 1 -13 0 34.62 23.73 9.32 o 2 -13 0 184.87 169.50 14.76 o 3 -13 0 36.79 23.65 10.62 o 4 -13 0 148.78 145.99 9.31 o 0 -12 0 851.43 825.16 19.28 o 1 -12 0 518.89 473.90 15.53 o 2 -12 0 274.73 265.62 9.58 o 3 -12 0 345.08 336.59 13.32 o 4 -12 0 64.92 53.04 7.75 o 5 -12 0 132.34 128.79 11.59 o 1 -11 0 277.49 253.25 10.87 o 2 -11 0 254.30 233.90 26.26 o 3 -11 0 178.67 168.95 7.83 o 4 -11 0 188.62 189.76 11.49 o 5 -11 0 215.88 213.97 8.90 o 6 -11 0 152.75 145.77 14.15 o 0 -10 0 827.71 774.74 19.73 o 1 -10 0 124.06 112.94 8.70 o 2 -10 0 669.09 641.05 20.21 o 3 -10 0 502.02 460.86 8.26 o 4 -10 0 56.33 52.95 6.75 o 5 -10 0 151.54 139.10 10.03 o 6 -10 0 116.49 109.41 10.88 o 1 -9 0 540.77 480.63 13.80 o 2 -9 0 1044.21 1045.76 49.24 o 3 -9 0 1430.09 1414.56 24.03 o 4 -9 0 320.88 331.66 9.30 o 5 -9 0 217.21 221.47 8.29 o 6 -9 0 290.40 266.70 13.58 o 7 -9 0 85.85 73.11 11.52 o 0 -8 0 2809.10 2415.23 29.88 o 1 -8 0 1979.65 1838.49 48.57 o 2 -8 0 958.10 866.19 29.29 o 3 -8 0 604.23 613.29 9.08 o 4 -8 0 102.46 96.14 7.59 o 5 -8 0 22.95 21.80 6.26 o 6 -8 0 344.71 333.15 11.21 o 7 -8 0 189.13 174.50 11.89 o 1 -7 0 608.90 633.64 31.56 o 2 -7 0 444.76 414.73 7.94 o 3 -7 0 115.33 116.73 6.86 o 4 -7 0 163.75 186.12 8.16 o 5 -7 0 208.23 224.86 21.21 o 6 -7 0 376.81 378.06 13.43 o 7 -7 0 559.79 553.08 18.48 o 0 -6 0 5619.99 5131.91 51.90 o 1 -6 0 2031.86 1797.43 63.88 o 2 -6 0 3373.84 3381.97 61.71 o 3 -6 0 1631.19 1698.01 41.26 o 4 -6 0 413.34 404.29 8.12 o 5 -6 0 136.96 128.48 8.83 o 6 -6 0 47.75 42.59 8.70 o 7 -6 0 105.75 89.76 12.48 o 1 -5 0 2527.91 2645.10 68.71 o 2 -5 0 537.02 556.21 14.74 o 3 -5 0 947.69 943.00 12.61 o 4 -5 0 1156.63 1168.91 10.98 o 5 -5 0 402.14 399.76 25.38 o 6 -5 0 510.44 508.87 24.94 o 7 -5 0 869.44 852.65 12.48 o 8 -5 0 71.62 87.53 11.20 o 0 -4 0 2355.43 2107.22 36.41 o 1 -4 0 877.40 836.91 38.21 o 2 -4 0 2073.39 2064.23 54.02 o 3 -4 0 2073.30 2064.72 29.24 o 4 -4 0 1629.45 1586.06 42.30 o 5 -4 0 1501.85 1521.38 37.07 o 6 -4 0 600.18 583.89 13.26 o 7 -4 0 64.93 62.58 12.03 o 8 -4 0 41.47 37.10 9.56 o 1 -3 0 1331.28 1404.04 46.70 o 2 -3 0 2515.14 2661.35 76.32 o 3 -3 0 4005.76 4091.23 32.08 o 4 -3 0 2335.47 2288.73 31.20 o 5 -3 0 343.92 322.42 9.68 o 6 -3 0 448.25 456.22 10.55 o 7 -3 0 533.52 536.42 10.90 o 8 -3 0 29.01 18.91 10.39 o 1 -2 0 7142.72 7596.08 303.79 o 2 -2 0 2026.36 1959.36 18.29 o 3 -2 0 1526.15 1458.99 46.16 o 4 -2 0 1271.92 1200.80 14.05 o 5 -2 0 261.58 251.51 7.78 o 6 -2 0 270.05 273.74 9.63 o 7 -2 0 75.57 61.84 8.56 o 8 -2 0 3.72 9.44 8.43 o 1 -1 0 1666.23 1637.68 22.84 o 2 -1 0 2263.70 2295.82 31.23 o 3 -1 0 405.59 395.75 10.60 o 4 -1 0 385.44 354.84 10.90 o 5 -1 0 654.38 612.31 10.79 o 6 -1 0 513.05 518.29 13.84 o 7 -1 0 861.65 884.65 33.04 o 8 -1 0 621.80 636.83 18.93 o 2 0 0 1125.36 1071.13 21.98 o 3 0 0 647.46 605.38 14.39 o 4 0 0 1.05 1.28 7.89 o 5 0 0 0.05 -0.03 5.96 o 6 0 0 26.51 26.14 5.77 o 7 0 0 24.84 30.04 6.76 o 8 0 0 0.38 8.10 7.84 o 1 1 0 1628.93 1585.43 39.24 o 2 1 0 2420.30 2462.22 31.34 o 3 1 0 388.85 363.55 12.88 o 4 1 0 407.98 369.08 12.45 o 5 1 0 677.65 634.56 22.00 o 6 1 0 485.58 470.70 8.87 o 7 1 0 813.39 863.07 27.23 o 8 1 0 601.69 598.06 16.13 o 1 2 0 7114.09 7521.58 218.81 o 2 2 0 1921.77 1826.93 53.63 o 3 2 0 1447.31 1382.64 33.60 o 4 2 0 1242.20 1134.61 47.79 o 5 2 0 256.52 236.71 7.15 o 6 2 0 265.49 258.56 11.50 o 7 2 0 63.63 60.38 8.35 o 8 2 0 8.79 4.75 7.60 o 1 3 0 1385.97 1441.34 65.34 o 2 3 0 2527.22 2682.58 94.46 o 3 3 0 4060.69 4105.22 184.42 o 4 3 0 2240.79 2147.92 95.63 o 5 3 0 333.42 319.58 7.62 o 6 3 0 431.44 420.37 23.05 o 7 3 0 530.78 529.19 14.17 o 8 3 0 39.02 27.52 9.42 o 0 4 0 2470.07 2542.88 109.76 o 1 4 0 853.52 805.08 41.28 o 2 4 0 2036.35 2036.11 48.33 o 3 4 0 1985.22 1979.02 98.10 o 4 4 0 1557.15 1512.72 54.71 o 5 4 0 1483.60 1504.59 76.46 o 6 4 0 614.63 605.01 46.71 o 7 4 0 56.33 63.46 7.38 o 8 4 0 42.74 35.25 9.28 o 1 5 0 2476.44 2658.56 151.80 o 2 5 0 483.75 497.97 23.14 o 3 5 0 913.04 889.82 34.00 o 4 5 0 1111.08 1097.52 64.84 o 5 5 0 438.35 417.45 25.43 o 6 5 0 529.69 540.63 10.10 o 7 5 0 919.14 896.50 28.43 o 8 5 0 90.65 86.50 8.52 o 0 6 0 5356.96 5480.16 265.86 o 1 6 0 2014.26 1886.40 73.10 o 2 6 0 3335.26 3331.25 122.22 o 3 6 0 1527.72 1630.55 64.90 o 4 6 0 393.83 390.80 17.44 o 5 6 0 132.09 133.23 10.56 o 6 6 0 50.22 57.57 6.98 o 7 6 0 118.65 100.64 8.44 o 8 6 0 80.58 76.39 18.81 o 1 7 0 587.34 640.97 18.48 o 2 7 0 468.86 453.39 24.60 o 3 7 0 103.53 106.70 9.13 o 4 7 0 189.70 203.41 9.67 o 5 7 0 161.51 168.15 7.13 o 6 7 0 377.72 367.82 13.13 o 7 7 0 585.92 591.14 10.70 o 0 8 0 2632.80 2625.16 62.05 o 1 8 0 1881.69 1876.38 45.86 o 2 8 0 913.34 860.44 45.17 o 3 8 0 556.42 574.08 34.21 o 4 8 0 125.48 130.02 8.10 o 5 8 0 27.64 25.34 6.38 o 6 8 0 347.49 332.94 16.08 o 7 8 0 207.15 206.48 19.00 o 1 9 0 546.33 546.00 15.57 o 2 9 0 1042.94 1075.10 44.59 o 3 9 0 1449.00 1460.97 72.36 o 4 9 0 271.30 267.56 20.15 o 5 9 0 213.52 219.79 8.30 o 6 9 0 237.71 228.04 20.96 o 7 9 0 65.07 56.88 9.02 o 0 10 0 852.71 897.14 34.79 o 1 10 0 94.61 98.01 8.13 o 2 10 0 598.06 591.00 19.12 o 3 10 0 436.79 421.28 20.38 o 4 10 0 43.94 44.05 7.13 o 5 10 0 145.14 140.77 11.10 o 6 10 0 122.51 137.25 16.62 o 1 11 0 284.01 299.27 8.87 o 2 11 0 268.14 268.17 7.50 o 3 11 0 175.66 170.10 14.01 o 4 11 0 170.23 184.60 19.66 o 5 11 0 196.47 199.73 9.32 o 6 11 0 126.11 122.88 9.72 o 0 12 0 844.13 848.46 33.37 o 1 12 0 473.04 496.15 13.69 o 2 12 0 221.73 233.64 7.50 o 3 12 0 299.59 303.67 12.04 o 4 12 0 53.78 42.36 7.66 o 5 12 0 126.58 118.99 11.97 o 1 13 0 40.20 29.31 7.21 o 2 13 0 210.54 219.78 12.78 o 3 13 0 54.32 41.73 6.90 o 4 13 0 133.56 125.10 9.29 o 0 14 0 14.73 18.21 9.98 o 1 14 0 300.06 308.20 13.18 o 2 14 0 174.83 173.13 11.44 o 3 14 0 61.15 55.00 7.83 o 4 14 0 17.61 21.47 9.79 o 1 15 0 74.66 74.09 10.25 o 2 15 0 85.42 82.89 7.78 o -2 -15 1 216.24 197.23 10.71 o -1 -15 1 452.07 435.08 13.57 o 0 -15 1 351.08 337.51 11.36 o 1 -15 1 119.69 114.73 13.90 o 2 -15 1 75.69 72.80 9.83 o -4 -14 1 105.26 94.86 11.31 o -3 -14 1 77.24 72.94 9.85 o -2 -14 1 10.09 -4.44 11.14 o -1 -14 1 24.01 30.00 9.27 o 0 -14 1 126.76 114.79 10.08 o 1 -14 1 124.73 113.02 8.82 o 2 -14 1 414.12 373.15 11.75 o 3 -14 1 271.16 251.35 24.23 o -4 -13 1 600.12 567.77 11.18 o -3 -13 1 685.46 696.49 27.40 o -2 -13 1 287.23 284.64 10.84 o -1 -13 1 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