#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015330.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_2015330_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 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 10.9693 _cell_length_b 11.0436 _cell_length_c 22.6778 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.8088 _[local]_cod_data_source_file sk3012VIIIsup4.hkl _[local]_cod_data_source_block VIII #BEGIN Tags that were not found in dictionaries: _shelx_title ' JLC1411' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.34 _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+1/2, -y+1/2, -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 13136.60 13577.17 370.86 o 4 0 0 412.83 321.76 180.95 o 6 0 0 6317.89 6068.06 192.70 o 8 0 0 1473.64 1414.28 143.74 o 10 0 0 942.49 845.38 115.50 o 12 0 0 410.25 254.54 145.78 o 1 1 0 495.54 324.98 157.31 o 2 1 0 15.96 34.03 131.54 o 3 1 0 3244.89 2927.46 179.82 o 4 1 0 10.19 -53.95 100.57 o 5 1 0 349.25 245.07 108.38 o 6 1 0 9071.63 8779.07 136.08 o 7 1 0 1966.09 1920.06 92.99 o 8 1 0 83.17 86.92 90.52 o 9 1 0 1794.49 1625.51 91.35 o 10 1 0 1.12 34.41 79.18 o 11 1 0 1609.29 1924.69 155.59 o 12 1 0 4.98 -8.49 99.67 o 13 1 0 430.59 350.61 136.03 o 0 2 0 572.61 292.63 157.76 o 1 2 0 5112.63 4958.32 159.98 o 2 2 0 117.76 127.65 141.20 o 3 2 0 1408.22 1694.60 206.55 o 4 2 0 141.89 46.10 106.08 o 5 2 0 3626.18 3295.21 104.14 o 6 2 0 161.75 169.99 80.58 o 7 2 0 8484.43 8300.93 122.62 o 8 2 0 138.77 129.81 79.26 o 9 2 0 397.75 368.54 96.63 o 10 2 0 4.27 -23.31 79.44 o 11 2 0 206.23 168.63 105.79 o 12 2 0 85.93 52.56 104.87 o 13 2 0 0.47 181.40 129.08 o 1 3 0 1400.19 1491.88 130.89 o 2 3 0 916.98 908.65 126.65 o 3 3 0 889.08 601.05 120.89 o 4 3 0 1636.11 1526.78 116.85 o 5 3 0 911.46 844.14 84.56 o 6 3 0 4050.35 4193.56 110.23 o 7 3 0 188.36 205.30 68.90 o 8 3 0 794.80 908.89 82.30 o 9 3 0 235.52 185.35 87.87 o 10 3 0 1.84 41.27 89.10 o 11 3 0 452.61 635.92 109.70 o 12 3 0 71.68 -30.00 97.43 o 13 3 0 120.03 106.65 113.29 o 0 4 0 5197.49 4940.33 219.06 o 1 4 0 6254.87 6207.10 199.89 o 2 4 0 4289.31 3816.24 144.69 o 3 4 0 6969.70 7177.88 120.77 o 4 4 0 3693.40 3712.56 101.27 o 5 4 0 221.47 204.03 82.84 o 6 4 0 1230.95 1150.87 86.48 o 7 4 0 894.82 776.00 85.19 o 8 4 0 290.57 272.43 90.24 o 9 4 0 1145.54 1321.57 89.32 o 10 4 0 1608.62 1577.62 89.06 o 11 4 0 878.52 1081.71 108.10 o 12 4 0 864.30 1012.20 132.91 o 1 5 0 5527.08 4797.40 216.71 o 2 5 0 474.46 483.46 77.98 o 3 5 0 11140.64 11198.56 398.03 o 4 5 0 4269.03 4132.52 84.73 o 5 5 0 12880.86 12810.66 229.31 o 6 5 0 653.52 639.44 70.23 o 7 5 0 90.69 146.42 104.38 o 8 5 0 462.73 434.48 93.85 o 9 5 0 61.19 92.62 78.91 o 10 5 0 43.18 26.71 90.68 o 11 5 0 4.87 -32.17 99.83 o 12 5 0 126.14 194.27 106.95 o 0 6 0 1926.82 1990.01 99.21 o 1 6 0 167.79 140.55 76.52 o 2 6 0 254.03 670.15 174.96 o 3 6 0 4283.68 4651.65 215.49 o 4 6 0 1752.60 1765.20 70.82 o 5 6 0 3286.71 3257.78 159.24 o 6 6 0 912.84 818.05 76.27 o 7 6 0 307.20 386.67 70.03 o 8 6 0 695.22 853.16 79.83 o 9 6 0 365.56 388.36 106.58 o 10 6 0 255.81 418.51 115.73 o 11 6 0 142.17 143.62 103.27 o 12 6 0 149.53 102.67 84.70 o 1 7 0 1.46 -30.65 76.83 o 2 7 0 4137.22 4056.03 101.90 o 3 7 0 17.92 -6.47 56.22 o 4 7 0 1397.65 1505.77 80.95 o 5 7 0 8.44 12.49 68.72 o 6 7 0 1097.34 1204.57 86.57 o 7 7 0 1039.38 1091.69 72.42 o 8 7 0 132.70 128.43 68.10 o 9 7 0 121.42 148.60 85.26 o 10 7 0 493.95 604.59 81.10 o 11 7 0 315.09 224.18 110.55 o 0 8 0 627.69 548.56 101.84 o 1 8 0 2812.60 3052.58 100.58 o 2 8 0 1903.74 1911.93 119.81 o 3 8 0 1687.45 1820.27 80.32 o 4 8 0 2048.53 2013.25 80.67 o 5 8 0 204.51 177.22 78.68 o 6 8 0 16.49 31.21 69.81 o 7 8 0 36.34 -22.56 76.57 o 8 8 0 5.71 11.24 89.29 o 9 8 0 365.27 275.45 81.48 o 10 8 0 318.93 265.22 101.08 o 1 9 0 28.74 141.85 75.83 o 2 9 0 493.08 471.83 79.71 o 3 9 0 455.14 445.44 66.95 o 4 9 0 488.18 507.02 86.94 o 5 9 0 222.64 163.71 64.23 o 6 9 0 0.40 42.24 60.84 o 7 9 0 280.97 326.07 78.11 o 8 9 0 6.93 -23.19 92.46 o 9 9 0 933.12 1153.41 97.66 o 10 9 0 27.66 -12.45 88.39 o 0 10 0 4319.71 4958.91 262.09 o 1 10 0 149.19 95.04 69.46 o 2 10 0 1910.91 1986.21 81.85 o 3 10 0 1025.14 963.57 73.35 o 4 10 0 675.35 806.10 80.39 o 5 10 0 980.54 1035.75 79.74 o 6 10 0 758.94 768.75 79.03 o 7 10 0 142.11 34.73 85.99 o 8 10 0 38.75 106.49 89.36 o 9 10 0 336.58 164.26 87.07 o 1 11 0 18.61 4.41 104.69 o 2 11 0 133.96 50.42 83.60 o 3 11 0 663.03 724.02 83.46 o 4 11 0 1164.56 1176.65 85.51 o 5 11 0 610.71 552.64 79.54 o 6 11 0 18.04 38.29 73.59 o 7 11 0 104.97 59.07 86.75 o 0 12 0 241.54 240.67 162.68 o 1 12 0 30.74 126.54 84.80 o 2 12 0 272.12 182.31 104.84 o 3 12 0 101.64 45.18 84.16 o 4 12 0 98.94 48.51 90.40 o 5 12 0 304.40 251.07 100.28 o 6 12 0 98.57 4.05 89.48 o 1 13 0 1391.14 1526.26 135.66 o 2 13 0 146.69 35.66 106.13 o 3 13 0 1164.96 1184.60 183.49 o 4 13 0 0.11 222.19 158.76 o 1 0 1 2655.85 2405.18 359.92 o 2 0 1 10216.58 9912.25 233.66 o 3 0 1 804.93 931.90 151.00 o 4 0 1 2119.51 1744.75 124.57 o 5 0 1 3703.73 3297.32 121.00 o 6 0 1 9158.63 9027.52 134.41 o 7 0 1 1409.60 1167.11 83.62 o 8 0 1 2218.65 2140.76 105.46 o 9 0 1 101.27 159.07 101.57 o 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2 1 528.00 579.06 84.37 o -9 2 1 268.57 263.41 95.53 o -8 2 1 401.89 403.66 105.64 o -7 2 1 1.17 12.84 88.37 o -6 2 1 532.78 559.60 88.08 o -5 2 1 96.62 77.28 96.37 o -4 2 1 1505.28 1401.46 104.62 o -3 2 1 202.06 106.66 132.49 o -2 2 1 15564.12 15074.05 208.36 o -1 2 1 37443.59 41053.20 1177.62 o 0 2 1 2394.92 2511.58 128.01 o 1 2 1 37803.85 38977.51 1142.49 o 2 2 1 15221.72 15072.54 209.97 o 3 2 1 252.70 248.49 132.88 o 4 2 1 1458.10 1426.67 109.64 o 5 2 1 78.39 60.95 87.99 o 6 2 1 566.30 583.47 87.37 o 7 2 1 0.50 4.72 63.97 o 8 2 1 434.38 576.82 161.21 o 9 2 1 194.37 244.90 83.84 o 10 2 1 549.22 660.05 80.26 o 11 2 1 620.07 688.55 111.98 o 12 2 1 249.57 217.33 96.67 o 13 2 1 625.09 721.52 111.40 o -13 3 1 185.52 218.91 118.03 o -12 3 1 702.33 555.83 99.02 o -11 3 1 138.28 122.82 96.08 o -10 3 1 1045.14 1059.10 81.96 o -9 3 1 141.20 218.26 99.88 o -8 3 1 2030.22 2142.47 107.43 o -7 3 1 3325.88 3218.34 89.68 o -6 3 1 1523.36 1362.12 90.39 o -5 3 1 5076.57 4876.93 127.48 o -4 3 1 2734.99 2520.55 104.82 o -3 3 1 1463.70 1761.66 116.27 o -2 3 1 2575.15 2764.70 108.35 o -1 3 1 3794.46 4215.13 163.32 o 0 3 1 171.68 187.27 103.98 o 1 3 1 3694.01 3765.87 116.26 o 2 3 1 2885.68 3064.52 121.82 o 3 3 1 1370.04 1492.57 109.67 o 4 3 1 2739.59 2584.33 105.63 o 5 3 1 5012.05 4843.84 112.41 o 6 3 1 1513.50 1315.82 101.57 o 7 3 1 3401.97 3187.41 92.02 o 8 3 1 2017.81 2091.94 93.48 o 9 3 1 141.61 177.86 82.15 o 10 3 1 1090.06 1009.38 86.11 o 11 3 1 129.22 93.01 117.33 o 12 3 1 734.85 621.98 100.85 o 13 3 1 177.18 32.03 115.85 o -12 4 1 43.35 131.77 116.33 o -11 4 1 111.52 173.72 93.81 o -10 4 1 192.62 192.81 93.83 o -9 4 1 443.32 435.59 76.62 o -8 4 1 1000.28 1108.63 140.66 o -7 4 1 199.76 109.55 80.93 o -6 4 1 4335.52 4129.62 134.37 o -5 4 1 4802.28 5378.80 406.34 o -4 4 1 6633.38 6832.57 283.72 o -3 4 1 2271.72 2134.07 120.12 o -2 4 1 595.08 559.51 80.44 o -1 4 1 944.43 696.02 85.41 o 0 4 1 5.37 -29.63 86.30 o 1 4 1 1023.63 949.08 113.98 o 2 4 1 675.13 669.01 98.42 o 3 4 1 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316.92 112.15 o -10 9 1 202.12 302.62 106.05 o -9 9 1 536.72 446.56 98.25 o -8 9 1 54.47 82.23 75.13 o -7 9 1 248.98 238.34 69.61 o -6 9 1 417.55 414.44 58.38 o -5 9 1 245.17 335.89 72.80 o -4 9 1 11.64 31.62 61.90 o -3 9 1 1136.09 1236.96 84.98 o -2 9 1 180.08 242.98 68.30 o -1 9 1 159.73 180.92 69.66 o 0 9 1 129.67 165.83 67.28 o 1 9 1 146.08 211.19 68.08 o 2 9 1 192.08 224.95 66.65 o 3 9 1 1168.96 1266.83 75.34 o 4 9 1 18.01 3.57 71.76 o 5 9 1 210.80 124.35 61.85 o 6 9 1 405.10 375.89 85.40 o 7 9 1 242.93 168.30 87.96 o 8 9 1 58.63 15.88 85.57 o 9 9 1 521.94 520.55 92.71 o 10 9 1 207.59 222.21 97.31 o -9 10 1 708.63 661.75 121.94 o -8 10 1 760.89 826.94 103.85 o -7 10 1 298.61 191.98 75.54 o -6 10 1 274.42 247.99 72.88 o -5 10 1 27.59 -41.43 78.39 o -4 10 1 256.88 151.12 71.36 o -3 10 1 849.61 911.02 66.61 o -2 10 1 109.20 124.97 67.25 o -1 10 1 83.63 5.52 64.87 o 0 10 1 6.37 1.41 92.72 o 1 10 1 112.93 204.07 79.94 o 2 10 1 99.28 25.41 64.20 o 3 10 1 855.29 842.55 65.77 o 4 10 1 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