#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228468.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228468_Fobs loop_ _publ_author_name 'Morse, Graham E.' 'Maka, Jozef F.' 'Lough, Alan J.' 'Bender, Timothy P.' _publ_section_title ; Bromido(dodecafluorosubphthalocyaninato)boron(III) ; _journal_coeditor_code NC2200 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3057 _journal_page_last o3058 _journal_volume 66 _journal_year 2010 _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 95.227 _cell_angle_gamma 90.000 _cell_length_a 11.1681 _cell_length_b 10.8858 _cell_length_c 19.0664 _exptl_crystal_F_000 1336.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file nc2200Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k09196 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.60 _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 26216.80 25031.36 594.28 o 3 0 0 4122.28 3753.68 112.90 o 4 0 0 119.26 136.09 12.65 o 5 0 0 7021.78 6911.48 205.10 o 6 0 0 3362.70 3114.21 102.41 o 7 0 0 23.36 21.74 20.63 o 8 0 0 4535.60 4496.67 150.09 o 9 0 0 1554.07 1627.30 78.13 o 10 0 0 3876.80 4255.34 172.00 o 11 0 0 275.38 175.22 58.47 o 12 0 0 1648.13 2058.78 180.51 o 13 0 0 264.52 333.11 104.31 o 14 0 0 278.98 259.56 86.59 o 1 1 0 5471.62 5081.85 82.39 o 2 1 0 2433.74 2302.67 46.66 o 3 1 0 2651.51 2621.03 49.08 o 4 1 0 5633.10 5409.52 97.38 o 5 1 0 5021.71 4455.22 103.37 o 6 1 0 1294.87 1518.88 42.54 o 7 1 0 889.02 831.40 33.82 o 8 1 0 1102.17 1075.01 43.44 o 9 1 0 7412.25 8039.38 188.33 o 10 1 0 431.28 317.50 33.20 o 11 1 0 17.42 47.17 62.24 o 12 1 0 90.94 75.82 48.42 o 13 1 0 202.58 162.75 54.91 o 14 1 0 22.84 18.75 103.09 o 0 2 0 9605.70 8802.90 181.67 o 1 2 0 11617.73 11444.40 208.32 o 2 2 0 1301.05 1110.34 26.50 o 3 2 0 1284.19 1188.89 43.67 o 4 2 0 4292.59 4522.05 111.80 o 5 2 0 306.95 380.18 20.52 o 6 2 0 57.53 50.13 13.34 o 7 2 0 566.34 534.95 27.65 o 8 2 0 189.89 168.58 21.62 o 9 2 0 3.72 2.77 19.95 o 10 2 0 2216.70 2304.88 94.71 o 11 2 0 27.55 23.27 35.05 o 12 2 0 867.01 986.98 108.78 o 13 2 0 55.17 110.75 61.23 o 14 2 0 18.94 20.29 52.97 o 1 3 0 8244.22 7593.48 338.96 o 2 3 0 10518.83 10264.77 136.35 o 3 3 0 19268.33 18825.55 267.33 o 4 3 0 8554.42 8856.32 168.99 o 5 3 0 11097.71 10832.40 178.88 o 6 3 0 2885.24 2797.34 106.52 o 7 3 0 2205.12 2102.01 51.89 o 8 3 0 5855.80 6576.87 133.69 o 9 3 0 109.10 65.30 19.17 o 10 3 0 33.42 45.06 27.47 o 11 3 0 113.12 18.28 42.39 o 12 3 0 501.18 601.96 74.13 o 13 3 0 268.17 305.16 98.10 o 14 3 0 381.27 304.20 69.29 o 0 4 0 83867.15 79745.68 4256.40 o 1 4 0 11857.15 11649.15 162.27 o 2 4 0 11659.00 11045.27 248.67 o 3 4 0 642.00 687.27 15.43 o 4 4 0 3120.75 3121.66 59.89 o 5 4 0 1142.74 1138.56 30.37 o 6 4 0 192.35 169.86 15.11 o 7 4 0 167.07 135.92 17.36 o 8 4 0 6296.67 6539.87 144.09 o 9 4 0 591.20 613.38 73.78 o 10 4 0 1516.56 1575.80 62.18 o 11 4 0 213.45 240.39 88.32 o 12 4 0 616.59 699.38 81.03 o 13 4 0 112.27 128.90 52.81 o 1 5 0 4525.22 4553.24 70.24 o 2 5 0 68.58 54.75 12.64 o 3 5 0 839.33 900.04 35.74 o 4 5 0 95.27 93.60 27.63 o 5 5 0 444.40 456.20 16.85 o 6 5 0 1584.62 1685.09 39.71 o 7 5 0 1600.12 1686.66 45.75 o 8 5 0 1176.13 1081.85 60.90 o 9 5 0 5296.54 5719.31 149.54 o 10 5 0 1361.07 1198.54 74.69 o 11 5 0 5.26 -40.73 40.73 o 12 5 0 157.11 137.57 88.42 o 13 5 0 138.75 43.19 81.29 o 0 6 0 213.47 177.94 25.63 o 1 6 0 304.62 249.45 16.14 o 2 6 0 9223.17 9236.99 181.19 o 3 6 0 2173.62 2159.38 70.05 o 4 6 0 1646.25 1673.16 60.11 o 5 6 0 204.49 219.05 25.93 o 6 6 0 113.29 107.05 12.80 o 7 6 0 574.73 500.09 29.43 o 8 6 0 596.18 539.87 34.61 o 9 6 0 293.28 253.40 50.34 o 10 6 0 5524.07 6226.27 406.25 o 11 6 0 343.37 439.46 111.85 o 12 6 0 565.64 530.94 134.67 o 1 7 0 4410.94 4709.46 80.83 o 2 7 0 1014.08 952.13 49.08 o 3 7 0 7190.19 7575.18 155.07 o 4 7 0 1858.39 1866.97 75.22 o 5 7 0 7679.30 8760.71 223.80 o 6 7 0 3811.67 4048.09 144.47 o 7 7 0 4265.22 4600.85 208.57 o 8 7 0 325.87 314.78 18.86 o 9 7 0 3.48 -8.06 61.12 o 10 7 0 59.24 114.30 66.01 o 11 7 0 411.07 457.19 109.20 o 12 7 0 425.73 380.99 111.85 o 0 8 0 4154.67 4890.97 186.28 o 1 8 0 2758.07 2885.43 77.99 o 2 8 0 861.17 772.28 34.12 o 3 8 0 122.56 112.69 18.26 o 4 8 0 396.32 373.93 31.32 o 5 8 0 0.31 -17.46 19.50 o 6 8 0 314.06 246.66 51.75 o 7 8 0 209.74 294.61 81.29 o 8 8 0 501.65 477.36 76.20 o 9 8 0 135.31 114.30 96.57 o 10 8 0 107.88 177.66 81.29 o 11 8 0 126.44 124.48 81.29 o 1 9 0 26.13 32.97 12.23 o 2 9 0 888.22 932.34 52.96 o 3 9 0 26.38 3.19 18.39 o 4 9 0 1056.59 1084.14 53.01 o 5 9 0 159.52 118.62 28.34 o 6 9 0 617.44 584.64 97.49 o 7 9 0 517.25 618.66 207.81 o 8 9 0 175.58 125.86 45.44 o 9 9 0 8.67 37.27 41.77 o 10 9 0 26.15 -41.35 45.67 o 11 9 0 161.30 137.12 96.57 o 0 10 0 275.19 271.53 24.36 o 1 10 0 2410.89 2591.60 81.28 o 2 10 0 2101.61 2187.03 161.47 o 3 10 0 1609.53 1729.16 176.44 o 4 10 0 2564.94 2640.33 164.25 o 5 10 0 128.21 152.40 39.08 o 6 10 0 98.99 128.51 124.59 o 7 10 0 181.46 217.94 118.37 o 8 10 0 732.53 784.88 180.21 o 9 10 0 846.47 742.01 145.67 o 10 10 0 1268.79 1511.13 185.40 o 1 11 0 478.51 432.19 30.92 o 2 11 0 26.66 22.20 46.34 o 3 11 0 150.96 158.85 35.82 o 4 11 0 872.57 724.18 71.55 o 5 11 0 3794.39 3965.65 206.96 o 6 11 0 1168.59 1140.53 142.01 o 7 11 0 226.62 169.57 50.65 o 8 11 0 19.87 29.42 88.52 o 9 11 0 4.03 -2.44 111.85 o 0 12 0 564.87 732.03 120.82 o 1 12 0 63.75 23.78 51.40 o 2 12 0 161.43 123.50 40.92 o 3 12 0 97.82 188.25 61.94 o 4 12 0 8.13 5.95 45.93 o 5 12 0 68.89 17.40 55.31 o 6 12 0 96.43 112.68 72.53 o 7 12 0 3.90 -3.40 58.11 o 1 13 0 2.69 4.31 79.46 o 2 13 0 320.85 297.66 94.94 o 3 13 0 372.63 256.51 94.94 o 4 13 0 281.46 357.65 62.59 o 5 13 0 1144.23 1347.84 107.91 o 0 14 0 240.12 284.42 92.29 o 1 14 0 150.61 227.98 112.67 o -14 1 1 421.67 489.68 73.66 o -13 1 1 84.33 86.58 53.24 o -12 1 1 372.00 322.00 53.24 o -11 1 1 1416.61 1539.89 176.13 o -10 1 1 8007.47 9077.70 211.23 o -9 1 1 1567.74 1657.32 60.33 o -8 1 1 14.90 44.08 24.36 o -7 1 1 7333.67 7977.68 183.65 o -6 1 1 1887.00 2006.92 53.36 o -5 1 1 43236.82 45302.33 767.96 o -4 1 1 1328.86 1178.07 39.52 o -3 1 1 8021.78 7810.95 145.62 o -2 1 1 9397.41 9027.91 146.35 o -1 1 1 150.27 153.94 5.03 o 1 1 1 518.02 498.68 12.98 o 2 1 1 1843.76 1822.16 39.38 o 3 1 1 5005.19 4849.63 96.15 o 4 1 1 3082.94 2900.42 61.44 o 5 1 1 8152.41 8194.66 155.06 o 6 1 1 4986.96 5661.35 115.90 o 7 1 1 3753.22 4032.73 93.45 o 8 1 1 2370.62 2215.33 65.52 o 9 1 1 1337.53 1359.68 53.98 o 10 1 1 15.00 25.44 25.65 o 11 1 1 445.29 414.31 62.50 o 12 1 1 179.01 175.86 47.59 o 13 1 1 542.06 684.66 141.60 o 14 1 1 24.92 44.09 60.39 o -14 2 1 90.59 179.73 79.98 o -13 2 1 23.86 7.65 68.86 o -12 2 1 2460.02 2458.89 138.68 o -11 2 1 256.63 220.29 34.42 o -10 2 1 9307.99 10667.03 249.13 o -9 2 1 2603.38 2708.20 86.37 o -8 2 1 3482.39 3471.80 87.24 o -7 2 1 3096.05 3101.56 78.66 o -6 2 1 563.90 521.83 38.16 o -5 2 1 201.00 208.98 22.22 o -4 2 1 293.18 282.45 16.29 o -3 2 1 1150.50 1107.47 37.68 o -2 2 1 31067.17 30238.12 417.85 o -1 2 1 2283.08 2047.08 32.65 o 0 2 1 1951.53 2016.39 34.40 o 1 2 1 27284.37 27472.67 460.33 o 2 2 1 22048.46 22125.24 377.88 o 3 2 1 8677.18 9193.12 171.82 o 4 2 1 5770.14 5479.51 103.56 o 5 2 1 158.83 165.21 15.52 o 6 2 1 1131.25 1160.68 36.58 o 7 2 1 2050.07 1965.44 56.24 o 8 2 1 2009.29 2090.24 79.81 o 9 2 1 208.78 202.44 29.31 o 10 2 1 1625.41 1585.62 71.72 o 11 2 1 422.02 371.29 105.74 o 12 2 1 891.46 968.46 92.61 o 13 2 1 427.07 519.89 199.87 o 14 2 1 5.05 -4.15 58.96 o -14 3 1 42.49 52.63 56.97 o -13 3 1 133.67 123.15 51.26 o -12 3 1 9.81 -45.99 46.96 o -11 3 1 161.39 83.74 45.09 o -10 3 1 0.11 0.35 23.54 o -9 3 1 12.04 5.29 16.10 o -8 3 1 117.67 85.33 17.72 o -7 3 1 1111.18 1170.19 35.41 o -6 3 1 3815.65 4242.00 104.62 o -5 3 1 14520.43 15179.77 248.17 o -4 3 1 1354.84 1405.94 38.84 o -3 3 1 3439.34 3167.71 60.01 o -2 3 1 1240.63 1275.05 24.36 o -1 3 1 27171.33 27880.20 390.51 o 0 3 1 34426.92 33685.04 707.49 o 1 3 1 471.13 470.93 11.98 o 2 3 1 2481.34 2452.74 43.95 o 3 3 1 2314.44 2304.54 44.96 o 4 3 1 7585.28 8109.56 154.35 o 5 3 1 4658.60 5385.85 110.78 o 6 3 1 313.19 296.21 16.96 o 7 3 1 259.65 259.99 19.55 o 8 3 1 699.53 695.30 44.32 o 9 3 1 499.59 414.01 37.39 o 10 3 1 4585.81 4580.83 270.93 o 11 3 1 24.50 -30.88 37.04 o 12 3 1 318.22 309.21 63.03 o 13 3 1 0.87 61.98 43.31 o 14 3 1 22.78 22.82 86.15 o -13 4 1 54.08 51.77 48.90 o -12 4 1 111.72 216.88 47.48 o -11 4 1 349.25 341.41 60.00 o -10 4 1 689.83 662.05 44.85 o -9 4 1 205.73 188.61 31.51 o -8 4 1 2334.90 2352.01 63.68 o -7 4 1 458.46 443.76 22.25 o -6 4 1 829.55 726.01 34.75 o -5 4 1 333.67 288.22 22.08 o -4 4 1 396.42 308.68 13.83 o -3 4 1 33.74 41.17 4.45 o -2 4 1 24630.73 24331.62 392.49 o -1 4 1 1678.19 1651.17 31.98 o 0 4 1 26794.89 26002.24 345.00 o 1 4 1 36988.16 36612.55 646.76 o 2 4 1 573.11 586.43 25.79 o 3 4 1 4810.25 4664.62 79.82 o 4 4 1 114.01 124.13 12.84 o 5 4 1 2283.57 2359.74 46.46 o 6 4 1 514.78 530.05 23.11 o 7 4 1 2789.87 2832.65 66.53 o 8 4 1 70.14 52.94 16.70 o 9 4 1 2421.33 2573.49 80.01 o 10 4 1 1015.95 1046.53 54.08 o 11 4 1 232.85 205.23 42.90 o 12 4 1 83.96 42.81 62.24 o 13 4 1 236.28 234.70 54.45 o -13 5 1 998.50 875.06 160.34 o -12 5 1 25.18 -38.86 47.12 o -11 5 1 5.94 21.77 35.96 o -10 5 1 81.32 102.83 34.36 o -9 5 1 319.87 321.69 28.84 o -8 5 1 873.12 840.49 34.72 o -7 5 1 1084.62 1034.17 53.28 o -6 5 1 1757.72 1722.51 44.14 o -5 5 1 6224.42 6181.57 115.99 o -4 5 1 7822.99 7685.72 126.02 o -3 5 1 3740.17 3368.76 89.65 o -2 5 1 46.74 35.24 9.48 o -1 5 1 37.81 27.65 5.96 o 0 5 1 4158.10 4143.37 64.06 o 1 5 1 1652.37 1619.26 29.44 o 2 5 1 2447.43 2120.06 51.77 o 3 5 1 5225.44 5006.38 121.08 o 4 5 1 4950.37 5039.79 80.22 o 5 5 1 12003.17 12956.35 215.57 o 6 5 1 2322.70 2291.53 53.69 o 7 5 1 1166.71 1165.80 38.29 o 8 5 1 1209.12 1123.98 39.99 o 9 5 1 1388.87 1303.10 80.10 o 10 5 1 726.61 691.93 82.92 o 11 5 1 12.80 31.77 31.65 o 12 5 1 1.83 39.91 44.39 o 13 5 1 60.00 169.92 91.27 o -12 6 1 50.38 -5.09 71.31 o -11 6 1 50.56 68.06 48.18 o -10 6 1 199.20 181.95 104.21 o -9 6 1 385.67 343.87 36.92 o -8 6 1 1643.51 1672.46 82.28 o -7 6 1 22.71 19.82 11.79 o -6 6 1 625.06 584.34 25.69 o -5 6 1 109.74 118.01 24.91 o -4 6 1 93.59 98.45 17.24 o -3 6 1 2222.45 2261.81 58.95 o -2 6 1 148.99 125.67 21.94 o -1 6 1 4062.77 4139.53 71.57 o 0 6 1 18288.50 19080.48 282.61 o 1 6 1 1516.96 1554.22 48.08 o 2 6 1 6742.51 6713.79 139.68 o 3 6 1 917.48 973.42 53.29 o 4 6 1 4496.71 4535.36 138.10 o 5 6 1 599.58 606.30 66.55 o 6 6 1 1494.29 1491.00 47.26 o 7 6 1 13.28 -1.80 18.20 o 8 6 1 359.84 340.24 22.72 o 9 6 1 607.30 572.78 76.13 o 10 6 1 130.41 87.11 28.19 o 11 6 1 148.48 121.63 78.64 o 12 6 1 22.55 38.10 81.09 o -12 7 1 61.35 38.10 124.69 o -11 7 1 87.41 43.19 111.85 o -10 7 1 264.32 295.01 83.94 o -9 7 1 87.83 65.62 49.00 o -8 7 1 105.44 129.89 13.93 o -7 7 1 20.07 24.76 27.07 o -6 7 1 85.14 118.41 30.73 o -5 7 1 37.60 36.25 20.36 o -4 7 1 154.29 147.28 24.67 o -3 7 1 301.86 274.28 24.54 o -2 7 1 4728.04 4695.28 107.41 o -1 7 1 28.33 31.18 8.55 o 0 7 1 4166.82 4508.13 78.76 o 1 7 1 770.49 756.95 20.79 o 2 7 1 545.52 483.09 23.17 o 3 7 1 364.16 349.30 29.26 o 4 7 1 4.36 12.79 23.61 o 5 7 1 708.52 706.54 42.87 o 6 7 1 1460.87 1420.94 98.52 o 7 7 1 66.55 149.95 41.77 o 8 7 1 1294.00 1263.47 44.55 o 9 7 1 16.23 13.49 65.40 o 10 7 1 617.50 654.00 96.37 o 11 7 1 33.47 17.73 75.99 o 12 7 1 2.33 -12.63 83.74 o -11 8 1 494.16 770.95 142.41 o -10 8 1 291.23 463.10 99.22 o -9 8 1 23.80 45.84 61.12 o -8 8 1 529.37 441.77 56.25 o -7 8 1 882.69 736.49 166.15 o -6 8 1 1577.51 1585.60 66.16 o -5 8 1 1544.25 1522.04 72.05 o -4 8 1 140.98 177.76 38.44 o -3 8 1 329.11 287.56 25.60 o -2 8 1 1455.46 1397.23 47.92 o -1 8 1 2780.25 2795.98 65.09 o 0 8 1 9793.68 10454.32 191.04 o 1 8 1 4249.42 4397.27 94.60 o 2 8 1 543.44 496.86 33.49 o 3 8 1 1716.42 1715.38 58.35 o 4 8 1 52.48 29.67 25.26 o 5 8 1 73.14 68.28 27.79 o 6 8 1 958.17 938.56 137.01 o 7 8 1 302.44 413.18 86.18 o 8 8 1 550.00 560.08 91.27 o 9 8 1 2810.29 3313.80 230.63 o 10 8 1 658.87 772.58 111.44 o 11 8 1 364.57 494.07 131.82 o -11 9 1 7.95 76.40 127.34 o -10 9 1 610.08 603.27 106.96 o -9 9 1 394.63 279.30 111.65 o -8 9 1 211.08 177.67 50.93 o -7 9 1 56.22 16.51 83.84 o -6 9 1 1248.04 1152.73 112.26 o -5 9 1 627.14 583.16 75.17 o -4 9 1 2033.61 2022.54 82.94 o -3 9 1 1860.73 1802.18 61.78 o -2 9 1 674.95 655.29 33.35 o -1 9 1 888.92 905.04 31.98 o 0 9 1 634.71 598.96 21.21 o 1 9 1 2.06 6.98 7.81 o 2 9 1 749.60 738.89 39.09 o 3 9 1 2843.53 2907.06 101.71 o 4 9 1 3074.18 3206.67 158.67 o 5 9 1 435.66 399.56 37.61 o 6 9 1 222.34 230.83 48.39 o 7 9 1 1088.73 1007.89 106.35 o 8 9 1 332.43 265.88 96.16 o 9 9 1 282.24 245.50 85.98 o 10 9 1 196.33 291.14 91.07 o 11 9 1 2.23 12.63 96.16 o -10 10 1 84.94 56.03 91.68 o -9 10 1 140.25 108.39 49.64 o -8 10 1 63.75 45.79 58.68 o -7 10 1 138.00 145.06 94.03 o -6 10 1 15.78 72.89 47.11 o -5 10 1 663.43 684.62 61.67 o -4 10 1 2.25 23.72 29.42 o -3 10 1 114.25 138.85 27.98 o -2 10 1 72.65 50.04 22.36 o -1 10 1 33.16 28.87 8.65 o 0 10 1 44.02 24.97 10.54 o 1 10 1 280.10 272.23 13.60 o 2 10 1 213.23 183.29 26.39 o 3 10 1 62.24 62.92 21.92 o 4 10 1 312.96 353.38 45.74 o 5 10 1 342.50 382.93 56.07 o 6 10 1 384.90 331.25 52.47 o 7 10 1 13.43 2.43 91.99 o 8 10 1 0.20 110.80 54.53 o 9 10 1 58.55 5.81 50.13 o 10 10 1 14.41 -73.35 80.88 o -9 11 1 82.46 10.19 91.89 o -8 11 1 37.04 -44.39 165.64 o -7 11 1 172.92 82.19 45.64 o -6 11 1 366.15 221.67 92.70 o -5 11 1 664.82 720.69 76.91 o -4 11 1 396.66 363.70 46.31 o -3 11 1 1227.41 1276.38 86.47 o -2 11 1 1104.01 1198.19 90.62 o -1 11 1 1321.60 1337.53 46.89 o 0 11 1 44.03 42.16 12.38 o 1 11 1 1001.34 979.84 48.08 o 2 11 1 139.18 165.27 56.23 o 3 11 1 592.31 548.25 56.51 o 4 11 1 1606.50 1593.70 103.94 o 5 11 1 1535.78 1679.42 144.65 o 6 11 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