#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012474.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_2012474_Fobs loop_ _publ_author_name 'Bats, Jan W.' 'Ma, Kuangbiao' 'Wagner, Matthias' _publ_section_title ; Isomorphism and phase transition in~triferrocenylboroxine and triferrocenylborazine ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m129 _journal_page_last m132 _journal_volume 58 _journal_year 2002 _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 100.213 _cell_angle_gamma 90.000 _cell_length_a 10.8958 _cell_length_b 10.3450 _cell_length_c 11.7094 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.6602 _[local]_cod_data_source_file av1093ILTsup4.hkl _[local]_cod_data_source_block ILT #BEGIN Tags that were not found in dictionaries: _shelx_title ' l0 in P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.16 _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 0 -14 0 551.38 815.64 34.22 o 1 -14 0 116.35 151.92 30.96 o 2 -14 0 47.33 52.65 13.16 o 3 -14 0 54.67 99.90 22.94 o 4 -14 0 177.18 158.57 16.55 o 5 -14 0 217.17 155.31 16.55 o 1 -13 0 232.14 259.09 15.04 o 2 -13 0 172.75 203.82 76.46 o 3 -13 0 261.15 259.60 14.67 o 4 -13 0 35.47 24.19 11.78 o 5 -13 0 39.09 46.25 11.78 o 6 -13 0 347.92 342.83 19.05 o 7 -13 0 175.01 149.16 17.17 o 0 -12 0 2704.97 4311.35 115.45 o 1 -12 0 47.60 64.93 43.62 o 2 -12 0 260.12 275.14 13.41 o 3 -12 0 196.39 255.33 76.59 o 4 -12 0 416.87 431.32 17.05 o 5 -12 0 392.20 402.62 21.81 o 6 -12 0 304.25 269.62 15.04 o 7 -12 0 158.65 148.79 14.29 o 8 -12 0 180.20 183.51 23.82 o 9 -12 0 143.33 119.71 24.44 o 1 -11 0 529.51 656.45 24.82 o 2 -11 0 1092.20 1048.16 104.92 o 3 -11 0 796.83 902.63 38.36 o 4 -11 0 9.10 17.05 9.15 o 5 -11 0 156.22 153.18 27.08 o 6 -11 0 397.05 371.66 35.60 o 7 -11 0 389.40 330.04 30.46 o 8 -11 0 238.20 227.26 22.06 o 9 -11 0 32.07 79.60 20.68 o 10 -11 0 50.51 72.95 21.94 o 0 -10 0 2740.20 4655.19 121.96 o 1 -10 0 247.61 376.42 135.88 o 2 -10 0 51.20 29.83 7.52 o 3 -10 0 650.27 757.98 51.52 o 4 -10 0 452.70 456.52 48.26 o 5 -10 0 257.45 242.42 26.70 o 6 -10 0 440.25 380.81 34.60 o 7 -10 0 10.67 23.94 7.14 o 8 -10 0 143.04 141.39 56.41 o 9 -10 0 246.07 233.27 22.44 o 10 -10 0 19.57 78.34 20.81 o 11 -10 0 22.89 86.74 24.69 o 1 -9 0 174.56 214.47 38.86 o 2 -9 0 662.67 616.96 57.16 o 3 -9 0 1148.07 1168.87 110.68 o 4 -9 0 149.30 137.51 12.03 o 5 -9 0 414.42 437.97 26.57 o 6 -9 0 845.38 838.08 84.86 o 7 -9 0 371.59 319.76 39.61 o 8 -9 0 45.79 26.45 16.55 o 9 -9 0 38.93 13.29 20.43 o 10 -9 0 100.78 117.45 19.43 o 11 -9 0 231.88 240.29 25.95 o 12 -9 0 36.03 99.65 23.69 o 0 -8 0 2044.16 3741.40 97.77 o 1 -8 0 232.30 326.78 65.93 o 2 -8 0 62.33 79.22 8.90 o 3 -8 0 592.60 685.66 60.17 o 4 -8 0 97.84 99.03 6.27 o 5 -8 0 281.01 248.82 31.71 o 6 -8 0 875.87 869.67 89.00 o 7 -8 0 58.38 74.96 17.05 o 8 -8 0 314.13 293.44 44.50 o 9 -8 0 681.99 563.06 17.05 o 10 -8 0 78.48 66.18 10.78 o 11 -8 0 73.38 145.91 20.31 o 12 -8 0 5.56 5.64 17.55 o 13 -8 0 303.54 235.91 26.82 o 1 -7 0 129.86 151.04 8.90 o 2 -7 0 323.97 297.58 32.59 o 3 -7 0 2828.34 3265.70 328.41 o 4 -7 0 3.12 9.03 12.79 o 5 -7 0 186.35 180.13 18.30 o 6 -7 0 1179.65 1103.32 109.30 o 7 -7 0 783.26 738.93 37.86 o 8 -7 0 48.70 27.83 23.44 o 9 -7 0 22.57 10.28 11.53 o 10 -7 0 148.84 133.62 9.40 o 11 -7 0 208.82 221.99 10.65 o 12 -7 0 159.89 154.05 14.67 o 13 -7 0 58.38 51.52 13.91 o 14 -7 0 44.10 67.94 21.43 o 0 -6 0 20318.62 40078.24 710.10 o 1 -6 0 1385.46 1828.08 75.71 o 2 -6 0 229.18 273.64 20.68 o 3 -6 0 1543.03 1722.79 166.21 o 4 -6 0 595.31 585.00 59.04 o 5 -6 0 193.61 214.85 22.06 o 6 -6 0 1607.02 1400.52 94.89 o 7 -6 0 337.05 316.38 38.48 o 8 -6 0 289.62 208.70 35.35 o 9 -6 0 1514.69 1311.14 22.94 o 10 -6 0 429.97 383.44 11.28 o 11 -6 0 44.00 184.26 51.02 o 12 -6 0 101.40 135.63 13.16 o 13 -6 0 239.76 224.12 15.29 o 14 -6 0 37.69 60.29 14.42 o 1 -5 0 26.40 42.24 13.79 o 2 -5 0 875.14 765.38 57.03 o 3 -5 0 5407.67 5782.19 369.90 o 4 -5 0 124.59 120.08 11.78 o 5 -5 0 291.44 292.19 37.10 o 6 -5 0 1733.45 1490.27 102.66 o 7 -5 0 1601.81 1398.26 66.94 o 8 -5 0 337.05 290.18 33.22 o 9 -5 0 86.74 77.84 22.06 o 10 -5 0 420.13 354.36 14.54 o 11 -5 0 356.88 328.16 11.03 o 12 -5 0 376.90 416.03 29.08 o 13 -5 0 39.54 44.25 12.91 o 14 -5 0 24.31 43.75 41.49 o 0 -4 0 11399.04 23358.03 512.67 o 1 -4 0 272.54 331.42 16.42 o 2 -4 0 1203.66 1288.33 69.44 o 3 -4 0 1232.16 1381.59 138.26 o 4 -4 0 678.04 747.33 66.06 o 5 -4 0 198.20 193.91 9.90 o 6 -4 0 1236.85 1118.73 45.50 o 7 -4 0 225.28 215.10 11.28 o 8 -4 0 58.55 52.77 14.04 o 9 -4 0 803.10 717.87 14.54 o 10 -4 0 292.95 292.31 24.19 o 11 -4 0 8.43 295.70 134.00 o 12 -4 0 39.70 58.79 23.57 o 13 -4 0 304.14 344.08 16.30 o 14 -4 0 173.39 230.39 91.38 o 15 -4 0 30.30 142.40 26.82 o 1 -3 0 1002.97 1205.47 82.48 o 2 -3 0 217.64 129.36 33.22 o 3 -3 0 1584.74 1620.63 123.47 o 4 -3 0 47.00 42.49 4.01 o 5 -3 0 529.39 545.89 17.80 o 6 -3 0 3065.46 2775.34 61.17 o 7 -3 0 408.86 393.72 12.16 o 8 -3 0 263.60 228.51 9.90 o 9 -3 0 227.65 198.30 41.87 o 10 -3 0 648.58 605.31 26.20 o 11 -3 0 470.96 377.30 19.43 o 12 -3 0 227.98 203.44 28.58 o 13 -3 0 103.35 120.33 11.16 o 14 -3 0 0.39 67.81 40.11 o 15 -3 0 54.93 158.31 78.34 o 0 -2 0 27814.42 59381.75 1485.25 o 1 -2 0 1932.34 2528.28 843.59 o 2 -2 0 5413.98 5819.55 235.91 o 3 -2 0 458.97 435.84 32.47 o 4 -2 0 230.23 206.70 9.40 o 5 -2 0 878.95 791.07 86.74 o 6 -2 0 1943.82 1765.53 21.06 o 7 -2 0 252.00 246.06 10.40 o 8 -2 0 137.04 102.16 9.78 o 9 -2 0 889.49 777.41 38.36 o 10 -2 0 335.20 311.49 14.54 o 11 -2 0 36.29 333.43 124.22 o 12 -2 0 59.26 58.41 7.77 o 13 -2 0 326.56 321.27 25.20 o 14 -2 0 23.47 22.69 11.28 o 15 -2 0 18.55 85.24 80.22 o 1 -1 0 551.69 429.94 11.66 o 2 -1 0 1334.24 1106.83 68.69 o 3 -1 0 3084.01 2908.96 155.93 o 4 -1 0 373.55 343.08 16.42 o 5 -1 0 86.69 80.98 8.27 o 6 -1 0 7284.50 6885.63 178.50 o 7 -1 0 2074.87 1944.78 23.19 o 8 -1 0 573.67 507.41 17.55 o 9 -1 0 99.70 109.68 5.39 o 10 -1 0 555.57 487.98 29.46 o 11 -1 0 317.84 316.50 20.31 o 12 -1 0 455.41 425.93 26.32 o 13 -1 0 270.35 255.71 35.10 o 14 -1 0 44.37 15.92 11.41 o 15 -1 0 6.38 38.23 17.92 o 1 0 0 425.98 388.96 58.66 o 2 0 0 255.86 198.80 9.90 o 3 0 0 2627.22 2604.99 189.15 o 4 0 0 503.65 430.20 22.69 o 5 0 0 392.94 329.16 14.29 o 6 0 0 1232.11 1065.71 29.71 o 7 0 0 171.48 131.62 10.28 o 8 0 0 600.91 485.35 13.79 o 9 0 0 1459.88 1297.98 40.36 o 10 0 0 517.81 442.10 18.18 o 11 0 0 0.25 425.43 149.29 o 12 0 0 147.17 201.81 14.54 o 13 0 0 503.98 463.54 59.67 o 14 0 0 27.85 13.66 11.91 o 15 0 0 0.08 -12.03 12.03 o 1 1 0 542.92 417.79 10.91 o 2 1 0 1385.88 1100.31 49.76 o 3 1 0 3278.83 3268.33 174.74 o 4 1 0 370.42 361.38 22.44 o 5 1 0 92.87 99.15 6.64 o 6 1 0 7530.79 7246.89 204.57 o 7 1 0 1993.98 1983.01 40.36 o 8 1 0 526.40 503.77 19.05 o 9 1 0 99.65 99.40 11.03 o 10 1 0 530.68 474.69 18.68 o 11 1 0 300.54 291.94 11.03 o 12 1 0 455.80 437.47 31.46 o 13 1 0 274.60 279.15 24.69 o 14 1 0 42.84 20.93 13.41 o 15 1 0 3.98 30.33 16.04 o 0 2 0 28013.30 56567.18 1415.18 o 1 2 0 1931.67 1800.13 32.34 o 2 2 0 5388.35 5003.78 89.87 o 3 2 0 403.02 379.30 17.55 o 4 2 0 180.38 179.50 8.27 o 5 2 0 867.19 805.24 37.23 o 6 2 0 2032.48 1955.56 59.67 o 7 2 0 260.99 254.46 11.91 o 8 2 0 152.49 108.80 4.01 o 9 2 0 932.65 843.09 26.07 o 10 2 0 305.69 301.96 9.78 o 11 2 0 45.21 363.76 181.38 o 12 2 0 52.48 50.52 14.42 o 13 2 0 303.74 332.05 46.38 o 14 2 0 30.54 35.72 21.43 o 15 2 0 22.80 17.80 23.44 o 1 3 0 1009.93 1004.79 38.48 o 2 3 0 217.61 60.79 3.01 o 3 3 0 1518.52 1372.56 20.31 o 4 3 0 40.48 45.63 4.89 o 5 3 0 519.18 574.35 32.72 o 6 3 0 3027.92 2950.07 110.68 o 7 3 0 430.79 407.38 10.15 o 8 3 0 251.43 232.65 7.52 o 9 3 0 228.78 224.12 28.20 o 10 3 0 661.65 602.17 13.29 o 11 3 0 456.74 384.94 26.45 o 12 3 0 231.28 220.24 30.96 o 13 3 0 107.52 116.95 24.44 o 14 3 0 0.85 17.92 40.24 o 15 3 0 58.14 93.13 43.25 o 0 4 0 11267.89 21469.41 380.68 o 1 4 0 278.44 283.29 8.77 o 2 4 0 1194.09 1123.37 25.07 o 3 4 0 1256.51 1244.33 25.45 o 4 4 0 676.06 632.38 9.15 o 5 4 0 237.41 218.23 5.26 o 6 4 0 1170.27 1150.20 31.09 o 7 4 0 201.74 197.67 12.79 o 8 4 0 50.78 45.88 6.77 o 9 4 0 854.36 838.45 36.60 o 10 4 0 303.40 296.95 18.55 o 11 4 0 10.69 308.86 120.08 o 12 4 0 50.54 52.14 18.68 o 13 4 0 318.31 373.91 39.11 o 14 4 0 172.41 171.48 12.53 o 15 4 0 25.16 40.24 13.16 o 1 5 0 22.19 20.31 3.51 o 2 5 0 867.19 667.98 17.92 o 3 5 0 5447.20 5489.25 112.56 o 4 5 0 117.60 102.41 4.51 o 5 5 0 292.76 268.75 15.54 o 6 5 0 1557.08 1462.19 56.91 o 7 5 0 1645.84 1558.58 67.06 o 8 5 0 339.53 290.68 23.94 o 9 5 0 84.96 67.69 5.39 o 10 5 0 441.07 427.44 30.58 o 11 5 0 340.94 310.49 13.54 o 12 5 0 385.74 451.88 32.84 o 13 5 0 35.89 35.60 11.91 o 14 5 0 20.20 5.77 30.21 o 0 6 0 20085.71 37157.38 537.62 o 1 6 0 1410.60 1884.86 74.33 o 2 6 0 229.40 250.45 10.28 o 3 6 0 1597.66 1659.86 30.71 o 4 6 0 609.28 578.73 9.15 o 5 6 0 212.74 185.64 7.77 o 6 6 0 1670.16 1596.44 67.19 o 7 6 0 329.09 315.25 23.06 o 8 6 0 306.42 287.30 45.63 o 9 6 0 1456.25 1428.97 24.94 o 10 6 0 446.58 448.75 12.53 o 11 6 0 39.82 281.28 158.57 o 12 6 0 93.49 118.08 12.53 o 13 6 0 223.96 275.52 17.42 o 14 6 0 36.48 39.74 29.46 o 1 7 0 116.50 124.85 7.65 o 2 7 0 346.07 318.51 5.64 o 3 7 0 2794.35 2865.46 59.42 o 4 7 0 3.31 -2.26 3.13 o 5 7 0 198.88 185.01 6.39 o 6 7 0 1296.91 1205.47 55.40 o 7 7 0 753.83 761.11 30.33 o 8 7 0 55.77 47.76 20.06 o 9 7 0 24.18 13.41 18.30 o 10 7 0 158.49 161.57 26.95 o 11 7 0 185.69 230.39 38.61 o 12 7 0 159.75 180.88 20.93 o 13 7 0 53.15 59.92 14.67 o 0 8 0 2174.56 3601.01 66.18 o 1 8 0 237.77 281.66 15.92 o 2 8 0 62.49 69.82 4.14 o 3 8 0 636.42 616.46 9.78 o 4 8 0 108.48 110.18 5.01 o 5 8 0 288.31 271.00 6.77 o 6 8 0 875.17 813.64 13.16 o 7 8 0 65.82 61.67 9.90 o 8 8 0 287.09 289.93 20.68 o 9 8 0 647.74 659.71 33.34 o 10 8 0 77.78 70.32 20.43 o 11 8 0 66.46 125.85 11.28 o 12 8 0 4.53 -8.77 8.77 o 13 8 0 305.04 320.39 61.42 o 1 9 0 192.88 241.42 18.05 o 2 9 0 640.23 600.67 23.69 o 3 9 0 1058.99 1058.57 40.36 o 4 9 0 152.48 131.62 6.52 o 5 9 0 408.95 389.33 8.65 o 6 9 0 893.21 803.73 13.54 o 7 9 0 375.56 343.58 16.17 o 8 9 0 45.65 33.22 7.02 o 9 9 0 38.76 23.31 8.40 o 10 9 0 104.95 73.33 9.78 o 11 9 0 260.21 225.13 19.43 o 12 9 0 42.53 110.18 15.92 o 0 10 0 2853.38 4491.61 186.89 o 1 10 0 254.02 339.44 26.32 o 2 10 0 57.17 24.07 4.26 o 3 10 0 659.93 640.40 21.31 o 4 10 0 504.26 439.35 10.78 o 5 10 0 254.15 217.35 10.40 o 6 10 0 436.96 354.23 15.67 o 7 10 0 11.92 -5.52 5.52 o 8 10 0 164.88 132.24 10.03 o 9 10 0 270.09 293.06 19.30 o 10 10 0 18.20 29.46 10.65 o 11 10 0 17.73 75.84 26.82 o 1 11 0 507.11 572.59 11.91 o 2 11 0 1093.59 981.48 51.39 o 3 11 0 773.24 786.44 19.30 o 4 11 0 9.10 8.40 9.28 o 5 11 0 162.09 133.50 7.90 o 6 11 0 406.65 335.93 10.91 o 7 11 0 349.93 339.57 17.17 o 8 11 0 239.42 239.42 24.32 o 9 11 0 35.67 54.40 19.81 o 10 11 0 56.20 53.27 12.66 o 11 11 0 304.18 323.52 19.18 o 0 12 0 2727.23 3807.83 71.82 o 1 12 0 49.58 73.58 12.91 o 2 12 0 281.75 277.65 10.28 o 3 12 0 200.05 182.26 11.03 o 4 12 0 435.61 377.67 11.91 o 5 12 0 390.54 323.52 12.79 o 6 12 0 293.77 229.64 13.29 o 7 12 0 143.43 119.33 17.67 o 8 12 0 165.89 153.05 14.92 o 9 12 0 113.99 158.82 42.87 o 10 12 0 78.74 89.50 19.93 o 1 13 0 204.60 196.30 17.17 o 2 13 0 145.68 121.84 17.55 o 3 13 0 228.97 201.06 17.92 o 4 13 0 35.23 42.62 14.54 o 5 13 0 44.52 40.36 15.67 o 6 13 0 382.71 338.06 23.44 o 7 13 0 136.52 96.27 19.55 o 0 14 0 490.93 609.44 26.70 o 1 14 0 101.93 116.20 16.42 o 2 14 0 51.62 33.72 13.91 o 3 14 0 47.71 49.26 15.29 o 4 14 0 194.98 152.80 19.55 o 5 14 0 219.03 138.26 20.68 o 1 15 0 45.52 20.81 16.42 o 2 15 0 453.12 411.64 28.08 o 3 15 0 154.97 110.68 21.06 o 0 -15 1 41.26 22.69 31.21 o -5 -14 1 324.60 259.47 20.18 o -4 -14 1 121.91 118.96 41.87 o -3 -14 1 12.16 35.85 13.54 o -2 -14 1 419.35 465.79 29.08 o -1 -14 1 177.07 217.60 16.92 o 0 -14 1 95.49 153.30 14.92 o 1 -14 1 30.23 25.95 12.03 o 2 -14 1 124.16 153.80 15.79 o 3 -14 1 223.26 231.77 28.33 o 4 -14 1 418.98 373.66 19.55 o 5 -14 1 28.35 5.01 12.66 o -7 -13 1 363.89 280.28 18.68 o -6 -13 1 35.23 -0.88 10.91 o -5 -13 1 135.28 114.44 12.79 o -4 -13 1 357.68 317.26 17.30 o -3 -13 1 180.90 161.45 13.79 o -2 -13 1 294.85 290.68 128.73 o -1 -13 1 22.16 26.32 10.40 o 0 -13 1 118.16 168.59 15.92 o 1 -13 1 970.49 1271.53 55.65 o 2 -13 1 180.05 216.23 14.92 o 3 -13 1 80.19 88.87 12.79 o 4 -13 1 23.16 18.30 11.78 o 5 -13 1 94.28 81.85 12.53 o 6 -13 1 396.27 387.58 19.43 o 7 -13 1 129.34 106.67 18.93 o -9 -12 1 123.24 182.51 26.82 o -8 -12 1 15.13 17.55 18.30 o -7 -12 1 64.99 80.60 12.66 o -6 -12 1 186.67 179.00 13.79 o -5 -12 1 227.11 238.16 14.16 o -4 -12 1 12.41 -8.15 9.28 o -3 -12 1 114.78 114.69 11.66 o -2 -12 1 681.28 780.92 29.58 o -1 -12 1 570.93 831.06 31.34 o 0 -12 1 136.90 138.01 11.66 o 1 -12 1 274.85 347.97 59.16 o 2 -12 1 353.14 373.54 15.04 o 3 -12 1 436.64 446.87 16.42 o 4 -12 1 619.89 660.08 19.93 o 5 -12 1 10.67 1.00 8.65 o 6 -12 1 14.24 10.91 9.90 o 7 -12 1 161.00 139.89 14.29 o 8 -12 1 95.19 103.54 21.56 o 9 -12 1 213.54 193.16 24.19 o -10 -11 1 16.55 85.61 21.69 o -9 -11 1 101.85 89.12 19.81 o -8 -11 1 198.88 177.74 21.31 o -7 -11 1 150.74 152.92 28.58 o -6 -11 1 186.85 179.37 18.18 o -5 -11 1 300.34 298.96 15.54 o -4 -11 1 770.41 805.74 52.52 o -3 -11 1 536.93 557.80 117.08 o -2 -11 1 1036.41 1169.12 369.03 o -1 -11 1 112.90 155.18 17.17 o 0 -11 1 261.19 505.78 15.92 o 1 -11 1 1571.64 2545.95 80.60 o 2 -11 1 40.13 28.08 17.05 o 3 -11 1 12.38 13.54 7.90 o 4 -11 1 200.89 216.60 26.32 o 5 -11 1 184.17 202.31 37.35 o 6 -11 1 335.03 331.55 14.92 o 7 -11 1 13.61 7.02 11.66 o 8 -11 1 62.03 90.00 19.68 o 9 -11 1 140.65 222.12 24.69 o 10 -11 1 408.35 404.88 29.46 o -11 -10 1 69.93 133.75 23.19 o -10 -10 1 238.56 190.15 22.94 o -9 -10 1 162.58 169.72 20.68 o -8 -10 1 13.26 19.30 9.28 o -7 -10 1 62.99 56.53 16.42 o -6 -10 1 373.86 351.48 38.11 o -5 -10 1 853.56 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