#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:38:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180793 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012473.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_2012473_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 36 _symmetry_space_group_name_Hall 'C 2c -2' _symmetry_space_group_name_H-M 'C m c 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.8954 _cell_length_b 14.7922 _cell_length_c 10.4806 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7573 _cod_data_source_file av1093IIRTsup3.hkl _cod_data_source_block IIRT #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm in Cmc2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 431.08 _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, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, 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 0 -12 2624.41 2646.59 175.23 o 2 0 -12 510.99 282.94 81.26 o 4 0 -12 233.31 276.47 87.12 o 6 0 -12 733.59 727.28 98.71 o 8 0 -12 158.43 -12.85 300.89 o 1 1 -12 25.20 26.28 52.72 o 3 1 -12 673.32 578.48 63.96 o 5 1 -12 279.86 220.20 76.26 o 7 1 -12 119.43 130.89 117.67 o 9 1 -12 168.25 199.97 81.00 o 0 2 -12 107.02 149.56 76.49 o 2 2 -12 94.92 103.12 79.72 o 4 2 -12 86.56 123.49 54.62 o 6 2 -12 95.04 204.02 60.73 o 8 2 -12 65.69 -12.95 77.30 o 10 2 -12 7.88 61.59 139.99 o 1 3 -12 125.08 74.31 79.45 o 3 3 -12 782.23 791.51 80.58 o 5 3 -12 74.17 24.40 65.05 o 7 3 -12 216.98 111.68 101.01 o 9 3 -12 80.69 189.72 144.60 o 0 4 -12 1647.44 1595.43 141.47 o 2 4 -12 365.24 320.04 105.18 o 4 4 -12 280.17 220.12 69.29 o 6 4 -12 438.20 386.73 77.98 o 8 4 -12 254.18 84.32 140.65 o 10 4 -12 164.07 299.74 155.80 o 1 5 -12 69.60 114.29 63.52 o 3 5 -12 581.37 662.77 82.25 o 5 5 -12 277.64 130.61 90.17 o 7 5 -12 153.41 188.74 145.92 o 9 5 -12 97.52 24.37 152.17 o 0 6 -12 17.95 48.09 85.97 o 2 6 -12 1.45 -59.57 59.57 o 4 6 -12 7.67 1.91 58.48 o 6 6 -12 78.97 -10.19 88.86 o 8 6 -12 55.82 -96.39 96.39 o 1 7 -12 18.94 4.25 53.66 o 3 7 -12 243.53 143.09 153.36 o 5 7 -12 36.22 -85.80 85.80 o 7 7 -12 335.52 333.99 160.08 o 0 8 -12 667.49 498.38 97.66 o 2 8 -12 103.12 222.99 71.39 o 4 8 -12 160.11 380.77 161.40 o 1 1 -11 430.91 410.63 51.58 o 3 1 -11 1790.72 1678.22 103.07 o 5 1 -11 374.68 386.58 54.63 o 7 1 -11 306.01 236.84 55.35 o 9 1 -11 63.22 118.95 166.36 o 11 1 -11 68.57 251.62 101.32 o 13 1 -11 160.92 303.22 121.88 o 0 2 -11 3322.70 3337.39 123.75 o 2 2 -11 888.93 859.11 59.74 o 4 2 -11 878.00 905.76 77.64 o 6 2 -11 1494.28 1461.40 75.40 o 8 2 -11 198.27 186.09 63.13 o 10 2 -11 668.54 747.82 108.73 o 12 2 -11 18.33 30.43 176.38 o 1 3 -11 53.80 -63.33 63.33 o 3 3 -11 1075.08 1096.66 65.23 o 5 3 -11 426.38 337.13 54.27 o 7 3 -11 230.49 342.98 65.66 o 9 3 -11 119.06 82.87 85.42 o 11 3 -11 90.45 -36.28 132.58 o 0 4 -11 75.80 87.58 85.80 o 2 4 -11 14.82 -35.58 39.67 o 4 4 -11 59.02 91.33 47.92 o 6 4 -11 242.56 110.77 74.88 o 8 4 -11 150.65 171.85 119.00 o 10 4 -11 37.31 156.07 112.59 o 12 4 -11 9.61 69.83 154.81 o 1 5 -11 302.52 331.33 42.23 o 3 5 -11 895.54 831.16 71.33 o 5 5 -11 615.77 579.77 65.96 o 7 5 -11 307.82 400.17 73.29 o 9 5 -11 86.23 39.32 72.58 o 11 5 -11 30.53 -142.62 142.62 o 0 6 -11 1677.88 1691.50 105.40 o 2 6 -11 384.95 442.62 64.63 o 4 6 -11 317.03 315.83 52.54 o 6 6 -11 792.65 869.61 144.15 o 8 6 -11 179.98 119.93 80.30 o 10 6 -11 395.15 410.08 153.49 o 1 7 -11 84.84 112.32 56.48 o 3 7 -11 992.26 920.19 59.31 o 5 7 -11 92.64 32.82 55.95 o 7 7 -11 301.11 465.66 73.55 o 9 7 -11 58.69 128.50 94.07 o 0 8 -11 15.17 85.56 84.98 o 2 8 -11 1.26 -57.73 62.45 o 4 8 -11 8.38 -54.14 54.14 o 6 8 -11 20.03 -5.26 68.65 o 8 8 -11 16.08 138.65 129.50 o 1 9 -11 7.66 4.15 74.12 o 3 9 -11 289.12 226.64 113.58 o 5 9 -11 49.04 2.87 83.52 o 0 10 -11 756.25 870.13 117.19 o 2 10 -11 174.96 94.40 117.90 o 1 11 -11 96.71 -81.69 139.99 o 0 0 -10 5155.51 4717.41 190.38 o 2 0 -10 1185.40 1141.69 77.42 o 4 0 -10 2452.07 2694.60 132.91 o 6 0 -10 1346.41 1389.60 166.50 o 8 0 -10 687.15 585.41 153.82 o 10 0 -10 1911.22 1759.56 160.41 o 12 0 -10 62.93 -100.79 105.07 o 14 0 -10 36.17 -126.48 126.48 o 1 1 -10 410.96 501.90 55.72 o 3 1 -10 1086.06 1062.19 59.24 o 5 1 -10 252.89 227.04 45.38 o 7 1 -10 1451.80 1460.88 64.69 o 9 1 -10 156.42 170.43 139.48 o 11 1 -10 61.26 118.88 318.35 o 13 1 -10 352.73 324.29 105.03 o 15 1 -10 7.54 75.10 162.06 o 0 2 -10 81.52 23.83 50.60 o 2 2 -10 31.79 -36.99 54.63 o 4 2 -10 45.54 38.02 39.76 o 6 2 -10 228.99 213.20 67.25 o 8 2 -10 6.63 115.19 82.39 o 10 2 -10 34.76 2.84 71.92 o 12 2 -10 11.93 30.35 75.62 o 14 2 -10 5.93 -142.62 142.62 o 1 3 -10 661.49 592.14 60.30 o 3 3 -10 1885.17 1782.22 51.77 o 5 3 -10 453.20 475.60 69.23 o 7 3 -10 247.72 322.92 52.40 o 9 3 -10 197.49 135.37 64.12 o 11 3 -10 71.50 234.84 74.17 o 13 3 -10 78.11 219.15 106.47 o 15 3 -10 38.06 174.90 160.74 o 0 4 -10 4277.95 3996.98 114.14 o 2 4 -10 285.25 298.56 37.53 o 4 4 -10 688.48 628.61 60.06 o 6 4 -10 1744.00 1677.40 62.95 o 8 4 -10 956.05 825.23 66.90 o 10 4 -10 659.18 765.95 84.85 o 12 4 -10 34.86 -6.66 69.55 o 14 4 -10 0.78 31.97 305.83 o 1 5 -10 116.37 70.66 34.96 o 3 5 -10 2723.17 2691.92 132.29 o 5 5 -10 51.55 132.14 41.96 o 7 5 -10 684.63 658.75 80.30 o 9 5 -10 260.49 122.99 70.17 o 11 5 -10 100.99 115.91 67.41 o 13 5 -10 153.15 165.67 76.55 o 0 6 -10 478.13 386.74 57.03 o 2 6 -10 337.09 214.75 62.65 o 4 6 -10 61.15 0.42 46.02 o 6 6 -10 38.17 -8.53 45.98 o 8 6 -10 24.08 76.30 82.09 o 10 6 -10 1.51 -56.98 56.98 o 12 6 -10 0.35 3.13 67.52 o 1 7 -10 294.05 372.91 55.53 o 3 7 -10 712.29 743.98 75.35 o 5 7 -10 688.60 615.73 60.42 o 7 7 -10 160.78 78.97 46.90 o 9 7 -10 104.85 129.31 52.75 o 11 7 -10 6.84 -62.69 62.69 o 0 8 -10 2094.28 1960.26 105.40 o 2 8 -10 206.35 204.15 56.58 o 4 8 -10 206.40 145.12 62.00 o 6 8 -10 827.79 670.32 81.73 o 8 8 -10 116.82 79.75 52.35 o 10 8 -10 420.67 632.80 76.32 o 1 9 -10 132.00 244.84 84.72 o 3 9 -10 1087.56 1080.92 97.41 o 5 9 -10 166.40 125.53 81.63 o 7 9 -10 380.31 321.19 66.04 o 9 9 -10 76.25 -46.92 64.14 o 0 10 -10 92.80 88.05 80.06 o 2 10 -10 27.96 21.86 55.80 o 4 10 -10 9.33 135.34 56.73 o 6 10 -10 1.87 22.41 57.96 o 8 10 -10 4.72 12.85 120.55 o 1 11 -10 129.14 141.52 65.17 o 3 11 -10 209.85 208.61 60.26 o 5 11 -10 129.90 126.70 89.51 o 0 12 -10 904.17 977.61 167.66 o 2 12 -10 167.21 290.84 146.58 o 1 1 -9 165.24 182.75 27.71 o 3 1 -9 2065.27 1844.82 53.95 o 5 1 -9 184.54 162.59 34.41 o 7 1 -9 2110.67 2195.47 60.44 o 9 1 -9 934.35 971.79 60.56 o 11 1 -9 61.43 41.78 58.54 o 13 1 -9 380.49 600.67 283.93 o 15 1 -9 10.87 364.30 151.52 o 17 1 -9 6.40 -165.35 165.35 o 0 2 -9 5773.95 5861.67 118.42 o 2 2 -9 719.55 707.62 54.57 o 4 2 -9 775.90 745.17 38.03 o 6 2 -9 719.80 665.55 38.55 o 8 2 -9 887.22 896.14 56.02 o 10 2 -9 1066.91 999.54 91.88 o 12 2 -9 139.47 73.83 112.02 o 14 2 -9 70.38 162.71 139.66 o 1 3 -9 155.57 187.12 34.15 o 3 3 -9 1554.46 1562.76 44.51 o 5 3 -9 211.92 241.81 39.85 o 7 3 -9 1076.64 1063.00 50.56 o 9 3 -9 486.72 572.02 72.42 o 11 3 -9 178.41 283.06 51.11 o 13 3 -9 380.02 328.31 84.09 o 15 3 -9 13.63 -48.75 150.86 o 0 4 -9 141.03 94.27 52.19 o 2 4 -9 213.37 213.45 59.66 o 4 4 -9 162.52 212.32 37.92 o 6 4 -9 19.89 19.38 34.41 o 8 4 -9 90.62 137.17 38.18 o 10 4 -9 51.66 78.52 53.91 o 12 4 -9 2.53 -9.93 60.85 o 14 4 -9 2.75 -38.07 76.28 o 16 4 -9 1.11 100.57 188.74 o 1 5 -9 311.29 184.76 65.72 o 3 5 -9 1166.73 1036.27 56.79 o 5 5 -9 1048.20 1050.94 43.66 o 7 5 -9 420.08 403.24 40.39 o 9 5 -9 285.15 292.20 46.91 o 11 5 -9 131.95 164.15 58.34 o 13 5 -9 90.81 247.52 67.18 o 15 5 -9 6.21 45.06 137.68 o 0 6 -9 6138.55 6143.48 130.83 o 2 6 -9 291.06 413.23 75.55 o 4 6 -9 288.62 234.01 37.90 o 6 6 -9 2197.44 2109.24 77.48 o 8 6 -9 588.82 591.30 59.51 o 10 6 -9 864.42 875.02 67.15 o 12 6 -9 78.47 153.70 65.99 o 14 6 -9 43.10 39.57 71.03 o 1 7 -9 19.19 114.53 41.64 o 3 7 -9 2620.18 2601.30 60.94 o 5 7 -9 164.87 211.66 38.23 o 7 7 -9 691.01 739.35 76.45 o 9 7 -9 195.77 222.59 58.66 o 11 7 -9 50.02 151.55 90.76 o 13 7 -9 94.34 12.58 74.15 o 15 7 -9 15.46 243.08 171.61 o 0 8 -9 124.39 109.82 183.14 o 2 8 -9 38.96 41.65 52.02 o 4 8 -9 42.95 172.84 41.14 o 6 8 -9 98.55 65.13 45.12 o 8 8 -9 59.51 82.48 55.32 o 10 8 -9 7.13 -56.24 61.39 o 12 8 -9 4.50 -3.42 183.87 o 1 9 -9 72.42 8.47 37.27 o 3 9 -9 740.35 687.93 50.63 o 5 9 -9 436.15 411.90 53.12 o 7 9 -9 155.26 198.35 54.07 o 9 9 -9 97.00 57.74 55.95 o 11 9 -9 25.85 158.09 151.70 o 0 10 -9 2881.56 2601.49 326.58 o 2 10 -9 353.95 357.03 62.75 o 4 10 -9 529.80 531.27 92.04 o 6 10 -9 1141.55 1177.11 103.23 o 8 10 -9 142.89 14.61 94.48 o 10 10 -9 345.46 537.68 122.50 o 1 11 -9 109.69 199.73 69.61 o 3 11 -9 1367.87 1470.49 103.89 o 5 11 -9 159.50 144.38 68.27 o 7 11 -9 95.45 118.55 58.42 o 0 12 -9 282.00 334.33 145.80 o 2 12 -9 215.65 82.19 54.77 o 4 12 -9 3.18 14.19 54.87 o 6 12 -9 115.36 260.03 65.24 o 1 13 -9 212.34 196.84 64.58 o 3 13 -9 133.66 55.77 100.30 o 0 14 -9 870.85 579.71 133.40 o 2 14 -9 150.88 -47.10 144.93 o 0 0 -8 6355.12 6149.85 395.92 o 2 0 -8 1776.60 1660.31 84.99 o 4 0 -8 1627.28 1599.47 48.92 o 6 0 -8 3195.17 3005.76 132.13 o 8 0 -8 67.57 105.34 65.46 o 10 0 -8 2413.38 2409.71 122.19 o 12 0 -8 141.10 175.49 76.60 o 14 0 -8 88.64 111.53 85.60 o 16 0 -8 378.31 156.46 147.23 o 18 0 -8 13.34 -160.08 160.08 o 1 1 -8 582.57 560.30 26.30 o 3 1 -8 2308.66 2236.77 84.78 o 5 1 -8 1341.81 1340.25 40.74 o 7 1 -8 1053.62 1016.75 54.15 o 9 1 -8 456.83 434.69 36.79 o 11 1 -8 48.13 48.86 38.92 o 13 1 -8 866.88 803.09 64.90 o 15 1 -8 9.27 -78.49 78.49 o 17 1 -8 9.31 155.13 115.48 o 0 2 -8 150.27 121.61 33.54 o 2 2 -8 166.86 120.29 27.19 o 4 2 -8 309.14 365.52 29.23 o 6 2 -8 520.60 525.53 33.93 o 8 2 -8 422.66 452.93 48.83 o 10 2 -8 11.98 69.44 40.20 o 12 2 -8 13.98 -3.58 70.22 o 14 2 -8 17.73 220.12 69.39 o 16 2 -8 3.22 -87.15 94.45 o 18 2 -8 0.21 -116.18 116.18 o 1 3 -8 209.86 206.46 25.20 o 3 3 -8 2657.99 2591.57 50.71 o 5 3 -8 386.19 448.74 35.97 o 7 3 -8 291.36 267.62 35.40 o 9 3 -8 420.99 408.12 79.18 o 11 3 -8 437.36 404.24 46.26 o 13 3 -8 266.11 353.64 69.49 o 15 3 -8 39.62 -117.02 158.43 o 17 3 -8 4.46 64.89 157.77 o 0 4 -8 6087.56 6128.44 265.43 o 2 4 -8 346.05 358.74 29.92 o 4 4 -8 218.15 185.19 29.62 o 6 4 -8 3339.70 3250.29 80.17 o 8 4 -8 655.44 629.73 39.69 o 10 4 -8 981.19 1216.49 59.03 o 12 4 -8 246.34 96.30 64.80 o 14 4 -8 98.60 154.61 70.96 o 16 4 -8 218.51 49.53 97.15 o 1 5 -8 256.32 227.13 43.83 o 3 5 -8 4423.94 4325.80 102.72 o 5 5 -8 238.08 259.91 38.47 o 7 5 -8 571.65 518.03 43.86 o 9 5 -8 872.10 938.62 104.33 o 11 5 -8 171.21 73.70 56.48 o 13 5 -8 481.77 620.33 66.86 o 15 5 -8 10.98 -10.23 273.06 o 17 5 -8 24.43 -15.44 111.42 o 0 6 -8 388.77 345.35 59.04 o 2 6 -8 80.82 76.51 36.80 o 4 6 -8 35.21 17.11 31.67 o 6 6 -8 260.78 227.64 56.80 o 8 6 -8 232.36 201.16 40.08 o 10 6 -8 11.60 -0.07 44.99 o 12 6 -8 7.49 -2.22 71.22 o 14 6 -8 1.44 54.62 71.62 o 16 6 -8 1.11 -98.59 98.59 o 1 7 -8 69.85 -2.89 51.82 o 3 7 -8 1550.40 1624.45 66.71 o 5 7 -8 569.75 556.04 36.79 o 7 7 -8 516.68 581.64 46.20 o 9 7 -8 63.86 44.99 39.16 o 11 7 -8 102.52 185.51 128.79 o 13 7 -8 279.14 333.31 113.29 o 15 7 -8 14.07 197.07 155.70 o 0 8 -8 4352.34 4162.68 151.61 o 2 8 -8 946.75 794.92 64.22 o 4 8 -8 1001.27 1027.43 48.01 o 6 8 -8 2065.18 2398.33 131.83 o 8 8 -8 379.59 333.81 52.13 o 10 8 -8 1322.76 1547.18 104.88 o 12 8 -8 26.30 49.07 69.80 o 14 8 -8 31.54 -22.81 93.61 o 16 8 -8 118.71 508.57 189.39 o 1 9 -8 128.01 42.93 30.63 o 3 9 -8 1391.23 1522.49 63.69 o 5 9 -8 309.92 241.09 47.40 o 7 9 -8 1446.88 1427.86 67.88 o 9 9 -8 276.01 332.33 106.54 o 11 9 -8 21.99 60.79 96.99 o 13 9 -8 123.58 137.17 68.51 o 0 10 -8 53.53 88.56 47.50 o 2 10 -8 133.30 120.77 40.66 o 4 10 -8 78.42 177.78 95.89 o 6 10 -8 52.26 158.77 75.59 o 8 10 -8 16.53 -12.55 109.01 o 10 10 -8 17.37 110.47 74.17 o 12 10 -8 1.36 38.54 79.21 o 1 11 -8 185.75 146.39 36.66 o 3 11 -8 1015.89 971.47 62.54 o 5 11 -8 225.26 201.42 52.11 o 7 11 -8 195.69 255.13 54.75 o 9 11 -8 105.63 75.66 105.35 o 11 11 -8 16.55 23.27 66.57 o 0 12 -8 2919.34 2850.89 225.20 o 2 12 -8 270.23 342.72 108.21 o 4 12 -8 469.56 455.60 72.09 o 6 12 -8 659.39 626.48 116.43 o 8 12 -8 314.12 261.79 123.18 o 1 13 -8 84.00 162.20 67.08 o 3 13 -8 1585.61 1617.30 79.95 o 5 13 -8 48.65 -1.91 58.40 o 7 13 -8 182.81 111.57 71.27 o 0 14 -8 474.55 588.52 89.79 o 2 14 -8 266.94 122.90 52.13 o 4 14 -8 0.51 -70.00 97.99 o 1 15 -8 212.99 18.39 139.33 o 3 15 -8 259.19 61.59 157.77 o 1 1 -7 153.48 157.26 25.51 o 3 1 -7 8896.94 8759.88 148.16 o 5 1 -7 358.85 329.88 34.59 o 7 1 -7 1372.84 1401.32 29.43 o 9 1 -7 715.07 726.58 31.28 o 11 1 -7 28.49 80.49 55.01 o 13 1 -7 712.12 618.05 52.29 o 15 1 -7 19.15 20.34 55.33 o 17 1 -7 20.58 18.08 88.28 o 19 1 -7 39.11 -11.65 116.59 o 0 2 -7 14239.08 13961.92 332.65 o 2 2 -7 794.62 791.07 46.17 o 4 2 -7 1197.98 1206.04 41.71 o 6 2 -7 6982.10 6848.11 85.69 o 8 2 -7 718.06 658.05 31.14 o 10 2 -7 2147.13 2187.13 112.56 o 12 2 -7 120.17 101.08 31.83 o 14 2 -7 31.72 112.20 70.82 o 16 2 -7 292.04 368.76 83.04 o 18 2 -7 26.56 84.29 134.24 o 1 3 -7 2073.12 2041.79 50.33 o 3 3 -7 5804.65 5756.25 94.52 o 5 3 -7 2514.81 2604.51 65.80 o 7 3 -7 157.70 148.97 24.42 o 9 3 -7 475.96 540.59 33.61 o 11 3 -7 146.09 122.23 33.16 o 13 3 -7 739.71 763.21 50.87 o 15 3 -7 38.30 62.16 80.13 o 17 3 -7 33.68 43.31 167.73 o 19 3 -7 23.83 83.48 118.69 o 0 4 -7 162.21 137.06 33.84 o 2 4 -7 150.06 133.41 33.83 o 4 4 -7 83.97 120.45 23.28 o 6 4 -7 629.74 738.16 35.50 o 8 4 -7 72.85 124.40 28.14 o 10 4 -7 105.42 165.96 50.29 o 12 4 -7 22.73 124.15 85.97 o 14 4 -7 70.06 53.22 77.49 o 16 4 -7 7.43 209.70 96.06 o 18 4 -7 0.36 82.09 97.57 o 1 5 -7 195.22 193.38 22.25 o 3 5 -7 2943.06 2919.56 89.72 o 5 5 -7 261.29 232.04 28.45 o 7 5 -7 949.23 956.56 37.75 o 9 5 -7 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