#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018305.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_2018305_Fobs loop_ _publ_author_name 'Hendsbee, Arthur D.' 'Masuda, Jason D.' 'Pi\'orko, Adam' _publ_section_title ; (\h^5^-Cyclopentadienyl)(\h^6^-phenoxathiin 10,10-dioxide)iron(II) hexafluoridophosphate and phenoxathiin 10,10-dioxide ; _journal_coeditor_code YP3006 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m351 _journal_page_last m354 _journal_volume 67 _journal_year 2011 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.446 _cell_angle_gamma 90.000 _cell_length_a 10.0592 _cell_length_b 13.6179 _cell_length_c 13.5437 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7471 _cod_data_source_file yp3006Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AP09_0ma in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.97 _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' 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 1 -17 70.08 37.16 67.57 o 1 1 -17 688.36 719.55 73.25 o 3 1 -17 1376.07 1483.51 95.70 o 5 1 -17 649.26 903.13 168.36 o 0 2 -17 208.48 108.78 52.91 o 2 2 -17 901.66 1079.64 79.90 o 4 2 -17 483.42 628.23 116.30 o 6 2 -17 122.97 220.72 78.83 o 1 3 -17 136.90 126.11 54.51 o 3 3 -17 110.98 81.97 39.62 o 5 3 -17 46.71 9.98 37.51 o 2 4 -17 38.69 50.68 69.82 o 4 4 -17 127.17 190.93 61.37 o 6 4 -17 135.17 194.82 79.96 o 3 5 -17 66.48 51.80 66.44 o 5 5 -17 235.52 275.90 87.84 o -2 0 -16 64.44 163.29 74.32 o 0 0 -16 1006.60 993.25 134.01 o 2 0 -16 706.05 747.75 113.74 o 4 0 -16 39.21 67.57 59.69 o 6 0 -16 152.59 102.48 70.95 o 8 0 -16 638.97 672.30 123.87 o -3 1 -16 21.77 -11.26 65.32 o -1 1 -16 267.84 294.87 87.84 o 1 1 -16 1255.04 1297.72 123.79 o 3 1 -16 357.66 458.33 82.81 o 5 1 -16 98.07 87.16 37.05 o 7 1 -16 187.00 277.03 61.30 o -2 2 -16 149.13 170.05 83.33 o 0 2 -16 351.44 535.74 67.22 o 2 2 -16 257.28 315.68 49.28 o 4 2 -16 100.59 94.07 36.88 o 6 2 -16 243.13 421.18 66.49 o 8 2 -16 265.56 361.49 95.72 o -1 3 -16 129.34 67.40 50.52 o 1 3 -16 484.92 528.60 58.66 o 3 3 -16 447.77 567.71 59.28 o 5 3 -16 70.12 81.11 35.52 o 7 3 -16 158.77 219.72 58.91 o 0 4 -16 617.23 600.35 129.51 o 2 4 -16 795.79 891.04 85.99 o 4 4 -16 176.82 228.23 44.09 o 6 4 -16 10.80 19.14 43.00 o 8 4 -16 72.63 175.68 83.33 o 1 5 -16 618.32 617.62 82.77 o 3 5 -16 272.36 232.42 59.13 o 5 5 -16 299.22 366.95 52.85 o 7 5 -16 276.85 365.99 97.97 o 2 6 -16 92.50 59.31 50.15 o 4 6 -16 308.42 403.46 69.59 o 3 7 -16 354.71 414.00 71.24 o 5 7 -16 527.98 501.13 108.11 o 4 8 -16 149.60 191.44 87.84 o -3 1 -15 466.28 542.23 168.92 o -1 1 -15 954.89 955.95 74.81 o 1 1 -15 1615.86 1702.20 96.44 o 3 1 -15 699.99 862.22 65.21 o 5 1 -15 13.41 10.00 29.10 o 7 1 -15 279.57 314.85 62.51 o 9 1 -15 102.62 139.62 54.54 o -4 2 -15 366.68 300.68 96.85 o -2 2 -15 777.94 886.76 98.36 o 0 2 -15 1535.43 1607.00 291.11 o 2 2 -15 364.77 416.66 63.17 o 4 2 -15 76.90 70.52 32.91 o 6 2 -15 614.46 540.68 88.96 o 8 2 -15 916.70 1195.88 101.84 o -3 3 -15 168.60 181.72 58.49 o -1 3 -15 698.43 1002.75 96.31 o 1 3 -15 655.76 685.43 63.88 o 3 3 -15 535.47 695.73 61.18 o 5 3 -15 1075.73 1112.73 78.59 o 7 3 -15 1139.00 1140.08 92.70 o 9 3 -15 889.32 1181.32 152.03 o -2 4 -15 105.84 79.67 58.56 o 0 4 -15 322.65 397.43 68.36 o 2 4 -15 991.79 949.44 69.62 o 4 4 -15 939.47 1064.75 74.22 o 6 4 -15 446.82 552.69 74.00 o 8 4 -15 102.30 61.86 48.17 o -1 5 -15 51.56 34.53 42.80 o 1 5 -15 114.66 139.04 49.38 o 3 5 -15 491.93 535.78 71.27 o 5 5 -15 225.95 208.37 43.28 o 7 5 -15 196.08 194.36 55.30 o 9 5 -15 272.51 280.41 96.85 o -2 6 -15 10.91 20.70 43.11 o 0 6 -15 308.33 251.13 71.51 o 2 6 -15 229.75 260.80 59.29 o 4 6 -15 11.81 10.61 41.00 o 6 6 -15 44.62 120.50 72.07 o 8 6 -15 289.81 355.86 95.72 o -1 7 -15 468.28 453.41 74.07 o 1 7 -15 645.57 785.26 85.93 o 3 7 -15 101.55 81.96 46.48 o 5 7 -15 0.62 -0.78 41.00 o 7 7 -15 65.59 137.39 81.08 o 0 8 -15 400.59 508.67 79.23 o 2 8 -15 611.99 629.52 78.82 o 4 8 -15 287.85 295.58 64.07 o 6 8 -15 741.06 986.49 136.26 o 1 9 -15 1414.71 1469.61 170.05 o 3 9 -15 1270.34 1273.64 129.51 o 5 9 -15 1016.25 1294.11 133.45 o -4 0 -14 43.51 28.15 60.81 o -2 0 -14 353.75 457.21 91.22 o 0 0 -14 181.68 322.55 57.73 o 2 0 -14 1472.81 1568.77 110.11 o 4 0 -14 2103.09 2471.84 143.47 o 6 0 -14 2093.73 2286.05 185.81 o 8 0 -14 2228.96 2454.97 206.08 o 10 0 -14 608.71 822.08 130.63 o -5 1 -14 592.81 735.37 122.75 o -3 1 -14 1087.83 1026.20 153.72 o -1 1 -14 1185.05 1396.54 83.91 o 1 1 -14 286.61 357.14 46.75 o 3 1 -14 623.30 569.95 51.80 o 5 1 -14 716.08 757.14 61.95 o 7 1 -14 858.71 964.65 108.11 o 9 1 -14 289.33 244.13 60.50 o -4 2 -14 207.82 108.35 82.21 o -2 2 -14 241.01 254.96 90.35 o 0 2 -14 61.09 56.92 36.51 o 2 2 -14 391.34 532.76 53.01 o 4 2 -14 217.28 210.28 38.44 o 6 2 -14 3.30 -43.36 43.36 o 8 2 -14 13.17 23.77 69.82 o 10 2 -14 200.89 252.66 64.49 o -5 3 -14 46.80 45.05 73.20 o -3 3 -14 239.55 250.42 61.25 o -1 3 -14 589.34 599.39 56.21 o 1 3 -14 316.84 270.71 42.13 o 3 3 -14 120.27 116.42 34.11 o 5 3 -14 152.13 95.42 33.12 o 7 3 -14 343.99 310.70 59.32 o 9 3 -14 212.10 234.36 83.33 o -4 4 -14 278.47 324.26 73.20 o -2 4 -14 595.18 581.64 74.04 o 0 4 -14 397.43 340.10 61.30 o 2 4 -14 28.99 73.92 30.86 o 4 4 -14 235.72 181.86 43.67 o 6 4 -14 699.05 933.15 117.68 o 8 4 -14 466.77 494.57 80.52 o -3 5 -14 215.98 189.72 53.87 o -1 5 -14 204.10 253.42 96.85 o 1 5 -14 298.75 255.24 55.30 o 3 5 -14 583.47 638.93 55.00 o 5 5 -14 311.61 397.42 49.54 o 7 5 -14 458.31 513.76 73.21 o 9 5 -14 117.81 202.93 59.58 o -4 6 -14 59.92 99.10 75.45 o -2 6 -14 449.47 490.62 76.43 o 0 6 -14 871.62 1035.63 93.60 o 2 6 -14 1191.56 1312.66 103.07 o 4 6 -14 414.80 470.54 67.56 o 6 6 -14 443.88 466.87 79.96 o 8 6 -14 709.87 930.99 90.68 o -3 7 -14 235.97 151.40 55.93 o -1 7 -14 646.62 669.22 81.91 o 1 7 -14 1147.58 1179.60 97.79 o 3 7 -14 463.93 318.11 61.68 o 5 7 -14 82.67 80.82 97.97 o 7 7 -14 144.13 299.55 86.71 o 9 7 -14 377.17 610.37 123.87 o -2 8 -14 103.11 109.96 75.45 o 0 8 -14 6.21 1.02 44.19 o 2 8 -14 77.81 122.57 48.97 o 4 8 -14 199.51 136.29 48.97 o 6 8 -14 408.94 248.88 82.21 o 8 8 -14 491.59 432.44 101.35 o -1 9 -14 124.95 193.14 60.08 o 1 9 -14 150.94 250.17 59.93 o 3 9 -14 58.17 50.37 45.86 o 5 9 -14 36.98 32.14 61.37 o 7 9 -14 180.12 236.49 84.46 o 0 10 -14 463.26 570.95 109.24 o 2 10 -14 1147.89 1212.70 127.25 o 4 10 -14 411.42 316.30 64.93 o 6 10 -14 135.41 174.55 77.70 o 1 11 -14 858.18 768.02 127.25 o 3 11 -14 176.63 150.90 75.45 o 5 11 -14 26.35 191.44 85.59 o -5 1 -13 113.11 127.36 49.19 o -3 1 -13 16.37 -15.19 30.21 o -1 1 -13 511.32 544.70 54.34 o 1 1 -13 1453.78 1569.25 85.32 o 3 1 -13 496.96 541.50 51.45 o 5 1 -13 592.32 478.27 51.06 o 7 1 -13 154.35 191.44 50.15 o 9 1 -13 59.89 208.16 55.13 o -6 2 -13 338.48 338.97 91.22 o -4 2 -13 485.26 572.95 59.46 o -2 2 -13 692.63 705.85 60.75 o 0 2 -13 291.01 339.34 45.13 o 2 2 -13 940.79 884.59 61.38 o 4 2 -13 1986.05 1961.40 98.12 o 6 2 -13 1527.75 1748.35 108.69 o 8 2 -13 214.44 226.15 54.79 o 10 2 -13 207.97 367.52 68.26 o -5 3 -13 716.49 730.25 88.38 o -3 3 -13 1233.98 1134.91 99.02 o -1 3 -13 391.43 438.51 49.85 o 1 3 -13 1619.93 1608.42 86.67 o 3 3 -13 2368.59 2641.66 116.44 o 5 3 -13 690.56 878.74 62.81 o 7 3 -13 242.12 343.14 57.63 o 9 3 -13 161.41 267.91 61.25 o -6 4 -13 32.32 18.02 68.69 o -4 4 -13 363.92 393.27 68.00 o -2 4 -13 310.04 343.33 60.12 o 0 4 -13 485.31 635.14 55.93 o 2 4 -13 1195.61 1211.62 73.22 o 4 4 -13 255.35 245.38 38.53 o 6 4 -13 156.09 269.86 50.96 o 8 4 -13 429.76 329.16 76.01 o 10 4 -13 266.32 283.30 68.36 o -5 5 -13 26.64 43.92 46.54 o -3 5 -13 117.98 121.89 47.13 o -1 5 -13 89.94 65.08 39.36 o 1 5 -13 80.79 76.44 38.63 o 3 5 -13 281.92 188.72 36.12 o 5 5 -13 931.68 816.71 61.38 o 7 5 -13 1133.90 1058.18 88.38 o 9 5 -13 516.41 609.01 111.49 o -4 6 -13 29.73 -9.65 42.00 o -2 6 -13 65.47 40.90 48.99 o 0 6 -13 862.72 720.55 76.84 o 2 6 -13 1001.05 944.18 91.22 o 4 6 -13 252.91 284.69 41.69 o 6 6 -13 155.25 210.25 49.73 o 8 6 -13 5.49 30.04 43.93 o 10 6 -13 54.22 157.19 60.73 o -5 7 -13 124.72 174.55 83.33 o -3 7 -13 158.56 154.11 51.61 o -1 7 -13 58.01 32.38 43.92 o 1 7 -13 131.23 111.34 44.40 o 3 7 -13 11.70 -31.89 31.89 o 5 7 -13 347.74 409.19 63.30 o 7 7 -13 461.32 549.24 72.78 o 9 7 -13 125.70 129.68 56.27 o -4 8 -13 345.54 359.24 105.86 o -2 8 -13 879.37 932.67 91.91 o 0 8 -13 1078.00 1118.07 95.52 o 2 8 -13 431.62 397.74 65.28 o 4 8 -13 42.34 14.97 39.27 o 6 8 -13 570.46 649.14 75.60 o 8 8 -13 388.01 387.39 95.72 o -3 9 -13 1050.38 1152.18 110.61 o -1 9 -13 1867.19 2004.82 137.87 o 1 9 -13 751.88 677.51 78.02 o 3 9 -13 100.44 -0.56 39.81 o 5 9 -13 48.48 239.94 56.47 o 7 9 -13 446.57 574.33 109.24 o -2 10 -13 201.80 285.31 65.24 o 0 10 -13 191.28 190.25 54.51 o 2 10 -13 0.27 6.02 43.26 o 4 10 -13 45.35 56.79 44.86 o 6 10 -13 43.37 17.22 40.40 o -1 11 -13 238.02 230.86 85.59 o 1 11 -13 297.47 309.49 82.77 o 3 11 -13 118.93 115.99 50.17 o 5 11 -13 32.89 56.88 47.76 o 0 12 -13 406.20 298.43 92.34 o 2 12 -13 290.21 352.48 91.22 o 4 12 -13 4.09 -37.16 61.94 o -6 0 -12 287.18 358.11 85.59 o -4 0 -12 1332.99 1266.90 131.76 o -2 0 -12 4449.68 4477.53 229.12 o 0 0 -12 9192.95 8895.46 396.52 o 2 0 -12 7288.63 7292.67 326.27 o 4 0 -12 3218.07 3314.53 168.25 o 6 0 -12 183.50 202.70 66.44 o 8 0 -12 381.33 412.17 91.22 o 10 0 -12 362.36 340.09 92.34 o -7 1 -12 40.69 50.68 70.95 o -5 1 -12 202.84 184.84 50.56 o -3 1 -12 584.47 552.23 54.33 o -1 1 -12 472.20 508.79 50.54 o 1 1 -12 369.88 429.31 40.09 o 3 1 -12 449.00 518.01 42.06 o 5 1 -12 192.44 186.45 34.19 o 7 1 -12 374.08 365.21 58.43 o 9 1 -12 372.05 352.62 84.46 o 11 1 -12 337.65 384.99 72.78 o -6 2 -12 95.67 188.06 74.32 o -4 2 -12 550.42 517.95 54.63 o -2 2 -12 158.22 238.26 38.95 o 0 2 -12 1535.52 1630.73 86.64 o 2 2 -12 1669.27 1725.29 146.53 o 4 2 -12 1455.95 1448.31 78.38 o 6 2 -12 1311.55 1328.26 91.53 o 8 2 -12 444.24 483.44 82.77 o 10 2 -12 321.89 379.65 69.06 o -5 3 -12 102.79 120.00 51.36 o -3 3 -12 66.25 50.23 30.99 o -1 3 -12 125.97 105.75 32.24 o 1 3 -12 243.10 328.23 41.37 o 3 3 -12 221.54 180.48 32.61 o 5 3 -12 152.26 170.91 34.78 o 7 3 -12 444.39 562.61 68.00 o 9 3 -12 284.88 266.04 71.51 o 11 3 -12 75.68 104.28 55.80 o -6 4 -12 183.52 164.12 56.03 o -4 4 -12 40.96 0.00 37.43 o -2 4 -12 449.84 487.80 64.26 o 0 4 -12 746.86 746.97 56.14 o 2 4 -12 890.90 1009.67 64.39 o 4 4 -12 1467.46 1387.51 95.00 o 6 4 -12 48.10 35.75 36.22 o 8 4 -12 991.83 914.42 85.03 o 10 4 -12 1072.31 1260.70 109.01 o -5 5 -12 419.97 657.90 81.18 o -3 5 -12 1082.17 1298.54 106.38 o -1 5 -12 1402.64 1442.63 131.76 o 1 5 -12 1204.14 1095.40 67.86 o 3 5 -12 1367.00 1290.11 74.14 o 5 5 -12 617.01 633.71 53.61 o 7 5 -12 283.74 405.43 60.50 o 9 5 -12 845.67 1128.49 140.77 o 11 5 -12 184.38 343.47 100.23 o -6 6 -12 680.53 722.98 130.63 o -4 6 -12 2193.49 2225.62 157.66 o -2 6 -12 1445.31 1432.46 107.28 o 0 6 -12 526.08 436.68 64.10 o 2 6 -12 1456.91 1280.04 99.66 o 4 6 -12 936.13 911.01 61.93 o 6 6 -12 548.46 685.18 89.30 o 8 6 -12 387.55 456.15 68.43 o 10 6 -12 53.56 87.97 52.59 o -5 7 -12 266.19 286.01 66.08 o -3 7 -12 788.05 928.45 90.68 o -1 7 -12 363.89 396.22 63.92 o 1 7 -12 170.76 106.35 42.15 o 3 7 -12 1637.51 1512.17 108.64 o 5 7 -12 801.06 799.75 61.22 o 7 7 -12 801.16 958.77 82.71 o 9 7 -12 197.18 279.53 62.20 o -4 8 -12 82.69 134.05 130.63 o -2 8 -12 102.85 56.12 86.15 o 0 8 -12 40.78 58.38 38.00 o 2 8 -12 548.39 471.78 65.30 o 4 8 -12 527.09 512.42 94.03 o 6 8 -12 668.66 610.07 72.06 o 8 8 -12 445.61 472.63 70.86 o 10 8 -12 119.01 148.36 59.22 o -5 9 -12 97.65 92.34 76.58 o -3 9 -12 76.33 58.40 54.05 o -1 9 -12 61.50 103.67 44.99 o 1 9 -12 128.60 169.31 47.78 o 3 9 -12 130.79 164.16 49.29 o 5 9 -12 239.06 186.73 50.52 o 7 9 -12 246.33 221.85 78.83 o -4 10 -12 157.09 180.18 85.59 o -2 10 -12 122.66 27.03 43.45 o 0 10 -12 26.88 20.44 39.41 o 2 10 -12 254.17 224.06 54.33 o 4 10 -12 993.10 1277.56 102.60 o 6 10 -12 1887.29 2265.34 142.80 o -3 11 -12 802.62 977.42 100.67 o -1 11 -12 211.00 197.07 58.52 o 1 11 -12 247.26 263.03 58.93 o 3 11 -12 553.43 698.97 84.78 o 5 11 -12 865.92 1200.46 153.15 o -2 12 -12 746.70 737.62 122.75 o 0 12 -12 363.04 401.99 70.54 o 2 12 -12 758.14 742.64 88.66 o 4 12 -12 327.10 488.74 113.74 o 6 12 -12 117.12 75.45 69.82 o -7 1 -11 57.21 82.52 66.44 o -5 1 -11 379.81 432.28 61.68 o -3 1 -11 1590.19 1485.67 81.67 o -1 1 -11 3128.60 2998.91 125.69 o 1 1 -11 665.05 779.73 47.73 o 3 1 -11 543.19 580.69 40.47 o 5 1 -11 347.60 292.60 37.91 o 7 1 -11 498.87 622.88 66.08 o 9 1 -11 595.18 809.42 88.40 o 11 1 -11 271.43 350.05 82.77 o -8 2 -11 246.51 159.91 82.21 o -6 2 -11 212.56 239.58 69.26 o -4 2 -11 1893.78 2123.92 105.09 o -2 2 -11 5643.31 5566.88 212.37 o 0 2 -11 999.99 1103.81 64.60 o 2 2 -11 1129.67 1241.75 72.55 o 4 2 -11 2171.94 2083.15 96.76 o 6 2 -11 961.67 925.05 102.48 o 8 2 -11 1472.24 1619.52 141.33 o 10 2 -11 677.07 799.77 86.40 o -7 3 -11 248.43 311.94 88.96 o -5 3 -11 1331.59 1459.42 108.87 o -3 3 -11 2436.01 2464.02 111.06 o -1 3 -11 1684.01 1677.58 85.01 o 1 3 -11 1042.24 1058.08 64.26 o 3 3 -11 2706.73 2664.81 113.37 o 5 3 -11 156.16 171.17 32.84 o 7 3 -11 1041.39 1085.70 89.53 o 9 3 -11 1103.65 1045.30 89.14 o 11 3 -11 244.67 389.14 98.54 o -6 4 -11 369.69 417.41 66.86 o -4 4 -11 645.07 628.90 74.89 o -2 4 -11 35.12 41.84 27.13 o 0 4 -11 806.32 809.73 55.39 o 2 4 -11 3491.40 3475.40 136.74 o 4 4 -11 140.19 208.12 33.80 o 6 4 -11 1169.45 1210.47 70.21 o 8 4 -11 805.13 833.03 79.33 o 10 4 -11 61.88 29.36 44.87 o -7 5 -11 45.27 88.96 77.70 o -5 5 -11 265.83 304.78 58.78 o -3 5 -11 87.87 119.01 47.30 o -1 5 -11 912.24 869.12 76.81 o 1 5 -11 2991.86 2847.85 123.27 o 3 5 -11 2734.04 2920.33 122.96 o 5 5 -11 1552.96 1655.89 84.28 o 7 5 -11 589.56 780.40 138.51 o 9 5 -11 208.40 304.47 62.41 o 11 5 -11 39.00 53.94 63.06 o -6 6 -11 79.17 94.12 48.55 o -4 6 -11 36.50 66.09 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