#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:32:18 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180746 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/67/2006753.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_2006753_Fobs loop_ _publ_author_name 'Bolte, M.' 'Naumann, F.' 'Hashmi, A. S. K.' _publ_section_title ; A New Modification of 1,1'-Bis(diphenylphosphine oxide)ferrocene at 173K ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1785 _journal_page_last 1786 _journal_volume 53 _journal_year 1997 _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 96.116 _cell_angle_gamma 90.000 _cell_length_a 22.5535 _cell_length_b 10.4998 _cell_length_c 12.1717 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.8015 _cod_data_source_file av1015sup2.hkl _cod_data_source_block ha3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ha3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.79 _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 15274.61 16922.36 435.39 o 3 0 0 1066.38 997.63 30.78 o 4 0 0 1452.73 1261.43 32.21 o 5 0 0 1750.14 1800.20 43.80 o 6 0 0 17176.27 17656.90 327.54 o 7 0 0 788.38 917.82 31.99 o 8 0 0 2529.42 3003.00 70.77 o 9 0 0 159.16 143.62 18.24 o 10 0 0 20148.12 20765.17 390.16 o 11 0 0 32.18 37.20 19.79 o 12 0 0 23.55 17.19 43.31 o 13 0 0 140.42 64.79 41.33 o 14 0 0 2073.70 2415.72 84.67 o 15 0 0 280.67 426.17 40.07 o 16 0 0 1948.45 1696.12 83.99 o 17 0 0 397.61 418.40 45.79 o 18 0 0 6055.72 6632.55 301.54 o 19 0 0 177.66 233.27 121.04 o 20 0 0 488.75 438.80 83.70 o 21 0 0 2744.09 2160.37 176.97 o 22 0 0 718.52 704.96 99.03 o 23 0 0 824.75 778.76 84.52 o 24 0 0 464.33 522.18 74.50 o 25 0 0 9.79 170.86 67.42 o 26 0 0 2088.21 2083.30 171.47 o 1 1 0 30166.59 28590.55 389.72 o 2 1 0 680.88 763.09 14.46 o 3 1 0 14846.92 14970.02 194.84 o 4 1 0 79.95 128.94 9.08 o 5 1 0 3640.27 4037.19 59.81 o 6 1 0 2321.46 2194.35 38.11 o 7 1 0 518.44 458.78 15.96 o 8 1 0 1083.71 1159.55 25.11 o 9 1 0 1609.25 1558.62 31.98 o 10 1 0 544.28 560.81 20.66 o 11 1 0 6851.97 7054.88 98.47 o 12 1 0 1887.31 1984.73 41.25 o 13 1 0 1660.94 1636.08 37.60 o 14 1 0 1724.36 1789.54 48.41 o 15 1 0 3004.07 2757.62 66.78 o 16 1 0 134.78 91.93 28.69 o 17 1 0 2221.51 2244.31 68.86 o 18 1 0 85.86 140.33 35.51 o 19 1 0 2316.58 2382.32 74.80 o 20 1 0 99.39 75.23 36.76 o 21 1 0 525.93 445.02 48.39 o 22 1 0 610.25 733.00 57.55 o 23 1 0 1149.70 957.17 64.04 o 24 1 0 264.16 290.22 47.74 o 25 1 0 690.71 781.75 63.91 o 26 1 0 60.76 131.87 47.60 o 27 1 0 346.62 535.58 111.21 o 0 2 0 10520.36 10084.65 169.61 o 1 2 0 3369.54 3485.89 43.78 o 2 2 0 26701.59 26694.40 307.03 o 3 2 0 72.79 123.23 9.86 o 4 2 0 30813.88 30713.62 372.93 o 5 2 0 1527.38 1821.03 43.77 o 6 2 0 11.06 10.23 10.51 o 7 2 0 630.44 602.42 19.61 o 8 2 0 399.82 375.64 21.83 o 9 2 0 413.58 403.49 20.98 o 10 2 0 1438.31 1533.58 34.35 o 11 2 0 2419.38 2465.01 44.46 o 12 2 0 11331.61 11527.15 153.65 o 13 2 0 751.60 822.66 30.73 o 14 2 0 8529.51 8552.79 138.77 o 15 2 0 44.88 96.70 23.09 o 16 2 0 142.45 125.41 28.32 o 17 2 0 327.31 374.54 34.59 o 18 2 0 12.22 -29.45 33.08 o 19 2 0 411.70 272.58 61.03 o 20 2 0 1856.41 1847.68 66.74 o 21 2 0 2.74 21.27 34.36 o 22 2 0 2758.02 2826.62 99.96 o 23 2 0 42.67 51.42 39.52 o 24 2 0 836.97 836.25 62.40 o 25 2 0 516.06 475.76 56.40 o 26 2 0 21.75 38.99 52.81 o 27 2 0 646.07 588.05 84.55 o 1 3 0 11811.48 12060.23 137.87 o 2 3 0 5638.29 5659.91 144.55 o 3 3 0 5150.37 4843.76 72.43 o 4 3 0 8125.54 8099.54 107.11 o 5 3 0 918.27 773.10 21.09 o 6 3 0 9.92 23.30 16.03 o 7 3 0 1715.44 1656.12 35.17 o 8 3 0 774.87 985.95 120.34 o 9 3 0 2319.82 2389.14 49.49 o 10 3 0 431.14 483.45 21.13 o 11 3 0 3854.88 3967.32 72.07 o 12 3 0 278.71 324.17 21.76 o 13 3 0 9807.70 9408.19 150.10 o 14 3 0 189.26 143.48 35.13 o 15 3 0 2886.84 2994.72 81.08 o 16 3 0 450.18 467.48 36.49 o 17 3 0 377.60 440.43 43.31 o 18 3 0 42.17 75.39 28.43 o 19 3 0 5.02 17.97 30.77 o 20 3 0 181.90 234.97 43.12 o 21 3 0 1867.23 1720.21 69.50 o 22 3 0 8.68 78.77 38.46 o 23 3 0 1610.55 1567.21 76.91 o 24 3 0 621.70 598.64 89.77 o 25 3 0 402.69 397.42 65.48 o 0 4 0 8029.47 7845.51 128.19 o 1 4 0 247.72 253.21 13.95 o 2 4 0 514.48 553.39 18.24 o 3 4 0 68.23 51.86 11.28 o 4 4 0 291.10 241.26 14.34 o 5 4 0 7062.67 7646.18 98.92 o 6 4 0 2052.15 2075.87 38.88 o 7 4 0 20.61 117.42 29.73 o 8 4 0 5630.19 5638.91 88.23 o 9 4 0 60.79 85.21 19.88 o 10 4 0 3154.38 3230.72 59.29 o 11 4 0 114.96 144.59 20.23 o 12 4 0 1799.08 1851.13 43.06 o 13 4 0 237.43 261.85 32.03 o 14 4 0 1095.00 1029.58 80.90 o 15 4 0 6897.05 6921.32 143.48 o 16 4 0 1762.85 1690.36 192.34 o 17 4 0 174.64 299.17 38.73 o 18 4 0 1197.19 1318.07 57.06 o 19 4 0 598.16 412.59 39.69 o 20 4 0 1.86 50.15 50.37 o 21 4 0 226.81 234.97 43.37 o 22 4 0 46.21 76.83 46.01 o 23 4 0 589.06 460.56 80.25 o 24 4 0 825.52 781.38 90.79 o 1 5 0 7144.41 7286.45 95.37 o 2 5 0 859.76 824.66 27.83 o 3 5 0 4.37 1.84 13.70 o 4 5 0 3342.09 3459.24 53.38 o 5 5 0 217.14 220.91 31.33 o 6 5 0 1147.82 1307.17 56.12 o 7 5 0 268.06 249.64 22.42 o 8 5 0 66.30 106.12 16.27 o 9 5 0 2656.42 2603.09 49.24 o 10 5 0 6.06 17.38 15.32 o 11 5 0 4748.50 4383.28 77.13 o 12 5 0 9.13 29.07 19.31 o 13 5 0 187.83 212.92 34.78 o 14 5 0 2.91 8.02 25.21 o 15 5 0 184.23 181.45 31.54 o 16 5 0 261.55 261.62 72.43 o 17 5 0 1843.84 1817.62 90.96 o 18 5 0 25.15 12.58 53.32 o 19 5 0 725.70 728.22 66.04 o 20 5 0 37.96 71.47 85.66 o 21 5 0 7.00 31.74 46.75 o 22 5 0 12.51 115.88 63.00 o 23 5 0 0.90 59.15 51.46 o 0 6 0 1183.51 1144.95 36.53 o 1 6 0 675.74 700.00 22.40 o 2 6 0 1783.59 1778.18 34.48 o 3 6 0 1141.93 1116.96 28.08 o 4 6 0 524.22 619.80 22.46 o 5 6 0 849.25 807.24 25.04 o 6 6 0 544.97 503.91 23.33 o 7 6 0 981.25 923.39 29.85 o 8 6 0 10.04 7.52 15.33 o 9 6 0 16.35 18.45 21.45 o 10 6 0 438.46 433.05 42.90 o 11 6 0 2931.27 2747.83 98.77 o 12 6 0 1111.22 1123.77 68.03 o 13 6 0 480.48 532.32 46.55 o 14 6 0 270.39 217.83 39.27 o 15 6 0 1592.55 1682.58 72.36 o 16 6 0 126.92 214.67 45.41 o 17 6 0 68.03 106.22 45.52 o 18 6 0 1.88 -4.65 50.19 o 19 6 0 443.58 260.30 65.54 o 20 6 0 470.40 540.34 63.18 o 21 6 0 212.87 435.49 62.18 o 22 6 0 141.53 223.17 56.98 o 23 6 0 56.75 79.38 96.93 o 1 7 0 110.85 133.11 16.67 o 2 7 0 1798.07 1769.97 40.60 o 3 7 0 707.63 689.09 29.70 o 4 7 0 80.07 140.37 32.90 o 5 7 0 164.38 152.63 41.40 o 6 7 0 843.47 724.09 37.10 o 7 7 0 331.74 312.58 37.79 o 8 7 0 372.18 335.11 31.15 o 9 7 0 272.11 260.85 37.41 o 10 7 0 35.79 79.03 49.85 o 11 7 0 21.73 54.31 31.62 o 12 7 0 1431.36 1396.02 66.92 o 13 7 0 101.58 107.47 36.20 o 14 7 0 155.19 317.51 68.71 o 15 7 0 6.83 78.24 46.78 o 16 7 0 5.62 -16.67 56.71 o 17 7 0 193.50 183.58 52.19 o 18 7 0 3.61 -28.06 44.62 o 19 7 0 48.84 82.45 50.62 o 20 7 0 17.94 167.22 55.60 o 21 7 0 284.99 202.26 57.08 o 22 7 0 52.02 103.75 101.39 o 0 8 0 25.55 106.80 43.99 o 1 8 0 7.19 44.56 26.06 o 2 8 0 38.66 100.47 38.42 o 3 8 0 2307.89 2217.17 69.47 o 4 8 0 239.95 290.27 32.91 o 5 8 0 15.23 7.45 33.39 o 6 8 0 69.33 69.90 27.35 o 7 8 0 422.43 416.97 42.16 o 8 8 0 269.11 248.04 30.34 o 9 8 0 54.11 75.64 29.90 o 10 8 0 61.87 -31.29 31.29 o 11 8 0 287.33 279.50 83.99 o 12 8 0 21.02 105.94 39.17 o 13 8 0 5.11 52.17 45.57 o 14 8 0 2.32 141.89 42.28 o 15 8 0 1129.85 1171.40 97.27 o 16 8 0 217.41 249.06 69.62 o 17 8 0 205.50 273.10 56.77 o 18 8 0 2.12 40.53 52.50 o 19 8 0 70.85 61.71 51.28 o 20 8 0 3.09 14.88 55.14 o 1 9 0 12.18 140.44 66.75 o 2 9 0 2751.32 2698.65 90.91 o 3 9 0 57.58 17.37 42.05 o 4 9 0 42.61 -21.68 50.53 o 5 9 0 53.85 65.92 51.87 o 6 9 0 0.08 23.68 38.27 o 7 9 0 40.77 103.32 69.99 o 8 9 0 77.92 -17.17 32.82 o 9 9 0 233.08 105.34 38.50 o 10 9 0 254.60 358.69 72.56 o 11 9 0 79.38 106.01 49.89 o 12 9 0 347.54 454.55 134.80 o 13 9 0 27.14 52.26 112.78 o 14 9 0 234.50 370.60 106.22 o 15 9 0 8.05 -12.80 38.87 o 16 9 0 498.76 659.93 67.46 o 17 9 0 93.45 87.48 47.15 o 18 9 0 4.60 79.38 69.47 o 19 9 0 176.32 506.67 125.75 o 0 10 0 525.59 533.49 79.51 o 1 10 0 541.92 450.05 47.57 o 2 10 0 140.19 134.56 63.57 o 3 10 0 180.24 187.19 40.22 o 4 10 0 113.38 152.89 44.81 o 5 10 0 164.49 111.67 45.21 o 6 10 0 0.30 -27.58 33.76 o 7 10 0 187.73 253.95 50.34 o 8 10 0 316.22 291.59 51.17 o 9 10 0 104.20 135.02 79.37 o 10 10 0 108.30 40.86 57.68 o 11 10 0 41.05 124.83 203.04 o 12 10 0 23.80 103.13 62.69 o 13 10 0 9.03 -51.40 51.40 o 14 10 0 73.66 -2.44 71.53 o 15 10 0 59.49 65.00 116.32 o 16 10 0 376.77 166.20 144.61 o 17 10 0 6.95 274.82 115.27 o 1 11 0 55.06 182.31 54.07 o 2 11 0 707.59 702.95 62.34 o 3 11 0 3.17 -12.80 39.85 o 4 11 0 91.14 179.77 48.67 o 5 11 0 220.84 275.61 70.27 o 6 11 0 75.54 70.56 48.09 o 7 11 0 223.64 331.02 55.37 o 8 11 0 66.26 116.00 52.65 o 9 11 0 151.11 259.48 69.31 o 10 11 0 47.92 125.73 135.05 o 11 11 0 163.85 228.83 76.53 o 0 12 0 23.73 -61.51 110.43 o 1 12 0 0.59 118.94 57.12 o 2 12 0 141.84 309.24 67.87 o 3 12 0 3.30 82.43 46.95 o 4 12 0 603.46 641.93 85.21 o 5 12 0 62.86 102.29 69.00 o 6 12 0 425.78 530.70 84.29 o 7 12 0 13.75 162.17 101.65 o 8 12 0 4.79 -33.27 98.77 o 1 13 0 71.49 258.58 115.53 o -27 1 1 168.70 147.91 68.59 o -26 1 1 40.89 44.86 44.64 o -25 1 1 733.79 604.70 60.18 o -24 1 1 1112.66 1304.29 72.69 o -23 1 1 211.58 226.30 52.67 o -22 1 1 284.54 199.48 41.14 o -21 1 1 38.84 78.86 37.60 o -20 1 1 493.34 492.45 40.82 o -19 1 1 17.03 46.18 31.16 o -18 1 1 452.20 471.01 40.11 o -17 1 1 446.82 393.45 31.79 o -16 1 1 379.08 496.43 31.62 o -15 1 1 612.83 690.69 43.11 o -14 1 1 333.38 415.95 27.98 o -13 1 1 1361.81 1278.34 36.89 o -12 1 1 1430.76 1430.34 33.57 o -11 1 1 97.11 96.59 23.58 o -10 1 1 3404.94 3568.64 59.32 o -9 1 1 8.95 16.68 12.31 o -8 1 1 24150.81 25325.43 310.99 o -7 1 1 171.46 175.30 11.39 o -6 1 1 39302.28 40028.13 549.45 o -5 1 1 1024.14 1043.91 24.78 o -4 1 1 18239.28 19304.31 268.40 o -3 1 1 18.40 37.16 7.65 o -2 1 1 14083.91 15352.21 230.63 o -1 1 1 619.49 550.11 19.00 o 0 1 1 1088.27 932.30 17.79 o 1 1 1 188.29 351.28 10.76 o 2 1 1 29088.63 27186.24 348.85 o 3 1 1 28.80 23.52 7.04 o 4 1 1 11369.23 11522.79 153.81 o 5 1 1 463.78 521.79 16.25 o 6 1 1 3643.73 3747.49 51.76 o 7 1 1 83.18 85.09 11.39 o 8 1 1 5061.90 5088.15 72.53 o 9 1 1 1596.09 1698.36 32.94 o 10 1 1 889.15 919.63 24.39 o 11 1 1 655.87 755.00 23.05 o 12 1 1 5051.10 5260.46 78.79 o 13 1 1 27.18 41.52 14.27 o 14 1 1 854.15 815.58 28.11 o 15 1 1 426.80 451.08 37.88 o 16 1 1 822.93 875.00 61.80 o 17 1 1 181.49 149.11 64.94 o 18 1 1 511.78 407.03 42.79 o 19 1 1 165.11 170.33 37.02 o 20 1 1 1003.20 874.44 55.89 o 21 1 1 34.68 145.50 41.04 o 22 1 1 23.11 136.85 41.41 o 23 1 1 193.33 270.71 46.93 o 24 1 1 543.19 550.48 56.25 o 25 1 1 105.71 172.19 62.47 o 26 1 1 750.20 809.97 65.07 o 27 1 1 2.53 211.42 100.60 o -27 2 1 0.38 77.55 99.03 o -26 2 1 18.20 69.31 45.41 o -25 2 1 1267.38 1185.88 72.16 o -24 2 1 9.32 71.12 40.54 o -23 2 1 250.18 206.44 43.83 o -22 2 1 30.79 44.65 38.89 o -21 2 1 31.00 26.26 32.54 o -20 2 1 59.50 134.92 40.27 o -19 2 1 192.16 161.75 32.91 o -18 2 1 484.01 474.13 40.12 o -17 2 1 0.81 24.89 24.44 o -16 2 1 376.54 393.95 32.31 o -15 2 1 2.19 -12.43 25.42 o -14 2 1 2045.90 1828.03 51.84 o -13 2 1 1555.84 1510.21 41.00 o -12 2 1 502.75 514.20 25.39 o -11 2 1 7050.40 7463.39 103.56 o -10 2 1 884.55 998.38 36.69 o -9 2 1 515.10 522.65 19.36 o -8 2 1 483.99 496.91 18.52 o -7 2 1 1751.92 1769.38 37.19 o -6 2 1 7157.59 6934.92 98.93 o -5 2 1 44285.31 45528.25 582.78 o -4 2 1 8799.33 8830.47 120.84 o -3 2 1 13116.67 14063.35 186.40 o -2 2 1 12062.39 12922.31 171.48 o -1 2 1 16482.58 17175.75 224.29 o 0 2 1 59.33 28.47 7.44 o 1 2 1 1.44 21.50 7.96 o 2 2 1 534.68 602.99 14.64 o 3 2 1 1821.76 2246.80 33.81 o 4 2 1 82.97 52.69 10.01 o 5 2 1 244.84 240.84 23.77 o 6 2 1 2.42 22.83 9.90 o 7 2 1 1438.87 1476.56 31.26 o 8 2 1 355.61 417.15 17.11 o 9 2 1 2493.44 2774.76 83.09 o 10 2 1 311.99 415.69 21.98 o 11 2 1 849.58 999.02 26.94 o 12 2 1 432.97 513.26 20.95 o 13 2 1 3.50 48.27 15.80 o 14 2 1 1130.67 1090.67 40.51 o 15 2 1 1372.72 1242.06 52.86 o 16 2 1 871.04 772.48 43.05 o 17 2 1 54.17 73.08 27.39 o 18 2 1 2.00 0.53 29.99 o 19 2 1 174.49 124.49 52.77 o 20 2 1 111.18 67.22 38.84 o 21 2 1 16.26 -34.10 34.10 o 22 2 1 310.42 377.37 49.34 o 23 2 1 105.49 89.23 39.20 o 24 2 1 267.06 240.68 60.73 o 25 2 1 274.32 320.00 52.30 o 26 2 1 2.55 115.39 63.41 o -27 3 1 44.37 94.31 88.03 o -26 3 1 90.99 -13.10 76.24 o -25 3 1 71.79 68.07 52.91 o -24 3 1 309.09 437.77 62.19 o -23 3 1 519.59 419.51 59.75 o -22 3 1 4.34 17.77 42.75 o -21 3 1 1093.36 1194.27 57.81 o -20 3 1 666.65 615.22 44.80 o -19 3 1 13.30 23.20 29.43 o -18 3 1 399.22 466.79 39.57 o -17 3 1 249.92 268.43 39.76 o -16 3 1 640.50 671.62 37.55 o -15 3 1 519.83 464.72 31.05 o -14 3 1 785.12 759.95 32.36 o -13 3 1 7484.45 7673.92 126.55 o -12 3 1 21.49 41.06 18.12 o -11 3 1 10958.15 11288.68 160.60 o -10 3 1 1568.38 1561.04 36.01 o -9 3 1 1392.69 1493.31 34.28 o -8 3 1 930.08 913.99 25.68 o -7 3 1 230.83 239.45 15.67 o -6 3 1 14418.99 15145.58 204.00 o -5 3 1 46.16 33.28 16.21 o -4 3 1 269.61 243.38 14.26 o -3 3 1 3003.71 2935.78 46.06 o -2 3 1 17719.53 18213.05 213.94 o -1 3 1 148.10 181.10 12.84 o 0 3 1 282.51 271.95 20.67 o 1 3 1 2379.53 2743.63 38.55 o 2 3 1 822.25 844.05 26.77 o 3 3 1 1169.48 1381.53 35.50 o 4 3 1 863.88 862.43 21.64 o 5 3 1 4891.73 4916.95 70.52 o 6 3 1 217.35 202.09 13.98 o 7 3 1 104.54 76.54 12.62 o 8 3 1 455.50 436.05 19.94 o 9 3 1 1.36 12.22 13.44 o 10 3 1 1687.74 1912.53 40.69 o 11 3 1 476.61 481.49 47.28 o 12 3 1 2264.47 2315.46 48.14 o 13 3 1 2018.13 1809.22 44.51 o 14 3 1 1.73 83.56 22.48 o 15 3 1 1131.32 1076.88 42.76 o 16 3 1 354.57 414.50 31.78 o 17 3 1 53.32 15.29 29.54 o 18 3 1 1020.53 1057.46 52.05 o 19 3 1 1682.90 1556.86 61.75 o 20 3 1 243.20 332.98 66.86 o 21 3 1 207.91 226.88 44.09 o 22 3 1 333.60 342.50 67.57 o 23 3 1 165.01 215.24 54.29 o 24 3 1 6.52 71.43 62.39 o 25 3 1 0.27 142.65 63.57 o 26 3 1 0.72 123.66 100.60 o -24 4 1 134.70 203.16 56.48 o -23 4 1 102.49 124.34 48.75 o -22 4 1 327.33 238.13 44.00 o -21 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