#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016509.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_2016509_Fobs loop_ _publ_author_name 'Muniappan, Sankar' 'Lipstman, Sophia' 'Goldberg, Israel' _publ_section_title ; Borylated porphyrins: 5,10,15,20-tetrakis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)porphyrin nitrobenzene disolvate ; _journal_coeditor_code SF3072 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o177 _journal_page_last o179 _journal_volume 64 _journal_year 2008 _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 110.102 _cell_angle_gamma 90.000 _cell_length_a 18.6511 _cell_length_b 9.2969 _cell_length_c 20.7606 _exptl_crystal_F_000 1380.00 _reflns_d_resolution_high 0.8223 _[local]_cod_data_source_file sf3072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound so72 (symmetry P21/c)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 252.41 _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 11824.55 10132.52 274.97 o 3 0 0 5512.03 5157.88 162.08 o 4 0 0 37707.74 33109.78 828.48 o 5 0 0 25796.13 27002.06 728.63 o 6 0 0 2790.20 2667.38 94.05 o 7 0 0 3309.71 2856.69 110.04 o 8 0 0 6844.73 7195.10 211.57 o 9 0 0 1149.32 1037.30 58.66 o 10 0 0 2194.81 2001.49 88.56 o 11 0 0 46.16 74.49 27.00 o 12 0 0 381.96 385.63 41.97 o 13 0 0 6.64 19.12 29.27 o 14 0 0 0.10 31.39 36.84 o 15 0 0 7.92 77.59 60.35 o 16 0 0 310.69 390.30 59.45 o 17 0 0 27.29 -11.72 39.85 o 18 0 0 29.09 -32.05 39.89 o 19 0 0 108.85 72.10 45.73 o 20 0 0 135.98 105.57 55.33 o 21 0 0 565.44 806.93 93.34 o 1 1 0 1217.31 1358.59 32.09 o 2 1 0 1175.88 1335.36 31.82 o 3 1 0 490.28 466.44 17.95 o 4 1 0 1007.76 1070.73 31.07 o 5 1 0 8767.91 8752.34 177.79 o 6 1 0 7270.53 7101.37 150.12 o 7 1 0 71.26 86.21 16.18 o 8 1 0 2926.52 3063.44 76.69 o 9 1 0 2672.66 2729.06 70.34 o 10 1 0 2173.32 2186.21 62.93 o 11 1 0 382.05 344.06 26.45 o 12 1 0 1232.11 1305.14 60.07 o 13 1 0 135.34 119.83 25.12 o 14 1 0 540.98 582.31 40.13 o 15 1 0 79.05 84.02 25.39 o 16 1 0 79.82 44.75 26.22 o 17 1 0 11.95 43.46 31.31 o 18 1 0 62.86 113.84 31.27 o 19 1 0 5.85 3.92 30.96 o 20 1 0 2.41 -24.69 35.62 o 21 1 0 59.41 112.15 49.88 o 0 2 0 41496.86 39233.49 972.41 o 1 2 0 63711.83 63393.12 1066.62 o 2 2 0 3557.96 3642.93 81.23 o 3 2 0 32664.78 31235.22 559.78 o 4 2 0 6879.17 7094.71 150.04 o 5 2 0 560.50 485.44 20.93 o 6 2 0 1260.99 1125.83 35.86 o 7 2 0 361.11 281.79 22.61 o 8 2 0 269.82 317.41 22.57 o 9 2 0 121.37 122.46 18.42 o 10 2 0 232.25 231.75 22.30 o 11 2 0 3.37 -10.54 19.55 o 12 2 0 193.40 219.25 24.02 o 13 2 0 422.86 460.48 30.57 o 14 2 0 23.30 20.02 22.69 o 15 2 0 235.21 187.12 30.33 o 16 2 0 279.18 257.73 32.41 o 17 2 0 171.73 134.57 33.07 o 18 2 0 176.34 189.82 33.82 o 19 2 0 27.88 39.15 30.21 o 20 2 0 95.73 99.14 37.85 o 1 3 0 1667.36 1685.61 52.00 o 2 3 0 22517.98 22201.37 412.95 o 3 3 0 1059.17 1191.86 36.91 o 4 3 0 943.57 902.97 32.13 o 5 3 0 518.87 559.58 26.22 o 6 3 0 302.57 297.97 21.87 o 7 3 0 910.25 900.62 34.44 o 8 3 0 58.30 91.42 18.93 o 9 3 0 166.27 167.09 21.51 o 10 3 0 8.70 29.43 18.89 o 11 3 0 186.93 222.19 24.81 o 12 3 0 346.37 373.29 29.08 o 13 3 0 539.37 517.34 36.91 o 14 3 0 50.04 63.01 27.35 o 15 3 0 62.17 61.13 26.33 o 16 3 0 134.59 140.13 30.45 o 17 3 0 214.50 201.46 35.39 o 18 3 0 0.12 29.00 29.43 o 19 3 0 1.51 22.38 33.35 o 20 3 0 0.94 16.77 30.17 o 0 4 0 4776.80 4882.99 165.99 o 1 4 0 752.24 791.25 33.43 o 2 4 0 704.54 733.34 30.02 o 3 4 0 854.07 1116.54 39.70 o 4 4 0 752.08 731.22 29.98 o 5 4 0 74.25 69.12 17.12 o 6 4 0 49.85 90.68 20.34 o 7 4 0 7.08 -12.54 18.38 o 8 4 0 178.23 164.03 21.28 o 9 4 0 1.28 12.97 18.42 o 10 4 0 178.50 204.83 26.06 o 11 4 0 156.97 158.51 28.41 o 12 4 0 27.99 50.24 24.69 o 13 4 0 0.93 7.05 33.70 o 14 4 0 1253.41 1365.92 58.54 o 15 4 0 54.34 56.27 26.14 o 16 4 0 181.27 210.55 36.21 o 17 4 0 2.55 -18.81 25.90 o 18 4 0 6.38 -9.40 29.39 o 19 4 0 17.21 92.56 41.89 o 1 5 0 3090.66 2978.56 86.45 o 2 5 0 10222.57 10260.47 236.61 o 3 5 0 11.45 34.09 18.73 o 4 5 0 1609.19 1551.82 63.95 o 5 5 0 191.40 176.97 20.53 o 6 5 0 4607.25 4866.41 118.77 o 7 5 0 311.97 298.64 26.69 o 8 5 0 363.66 333.12 26.02 o 9 5 0 93.22 94.09 26.88 o 10 5 0 1655.96 1728.12 59.25 o 11 5 0 210.33 196.99 26.10 o 12 5 0 236.29 266.08 32.29 o 13 5 0 74.56 95.61 23.24 o 14 5 0 0.00 -6.23 21.83 o 15 5 0 50.63 53.92 27.90 o 16 5 0 160.43 148.71 29.47 o 17 5 0 8.94 33.62 30.10 o 18 5 0 28.19 30.49 31.27 o 19 5 0 10.93 32.96 42.05 o 0 6 0 181.49 196.44 29.98 o 1 6 0 937.89 922.14 42.09 o 2 6 0 2133.22 2127.39 73.04 o 3 6 0 651.50 623.10 35.58 o 4 6 0 15.72 8.58 23.43 o 5 6 0 75.68 64.58 23.86 o 6 6 0 1902.29 1983.81 89.93 o 7 6 0 1271.61 1456.64 57.41 o 8 6 0 1705.76 1816.45 67.48 o 9 6 0 307.24 294.56 28.53 o 10 6 0 153.57 183.35 28.96 o 11 6 0 2.99 10.93 22.65 o 12 6 0 11.00 41.89 25.12 o 13 6 0 73.05 108.43 27.63 o 14 6 0 220.06 181.75 28.29 o 15 6 0 2.06 1.57 26.57 o 16 6 0 0.01 18.46 32.49 o 17 6 0 37.30 43.18 36.17 o 18 6 0 54.38 182.80 155.77 o 1 7 0 128.52 120.69 26.53 o 2 7 0 420.41 432.03 34.56 o 3 7 0 391.19 445.31 33.43 o 4 7 0 506.71 427.92 32.76 o 5 7 0 57.67 82.57 23.39 o 6 7 0 171.03 165.56 28.02 o 7 7 0 613.28 627.06 43.61 o 8 7 0 43.67 68.15 30.06 o 9 7 0 3.61 -20.02 28.18 o 10 7 0 3.30 -8.58 24.26 o 11 7 0 12.41 15.99 25.82 o 12 7 0 28.81 51.06 25.20 o 13 7 0 5.55 -0.78 22.85 o 14 7 0 4.36 38.87 30.13 o 15 7 0 5.49 6.23 27.74 o 16 7 0 64.32 38.87 31.11 o 0 8 0 170.48 166.58 42.91 o 1 8 0 366.09 355.15 35.07 o 2 8 0 201.81 106.35 30.21 o 3 8 0 1065.74 1104.67 56.59 o 4 8 0 13.23 29.86 27.04 o 5 8 0 47.34 29.43 25.78 o 6 8 0 199.00 203.14 27.67 o 7 8 0 967.72 1053.96 55.25 o 8 8 0 135.72 151.61 33.15 o 9 8 0 2.20 -3.53 38.05 o 10 8 0 34.50 56.27 24.65 o 11 8 0 45.63 29.00 24.30 o 12 8 0 11.77 -1.96 24.37 o 13 8 0 11.84 24.30 24.22 o 14 8 0 119.50 87.66 34.48 o 1 9 0 10.22 6.62 29.35 o 2 9 0 51.36 122.46 31.11 o 3 9 0 68.87 52.20 29.74 o 4 9 0 545.37 475.02 45.73 o 5 9 0 123.81 98.36 33.00 o 6 9 0 26.09 71.44 27.78 o 7 9 0 84.58 63.01 33.62 o 8 9 0 0.58 -37.89 26.33 o 9 9 0 60.21 119.40 33.31 o 10 9 0 20.71 45.85 33.23 o 11 9 0 10.88 46.91 28.21 o 12 9 0 107.82 127.75 33.11 o 0 10 0 384.70 359.65 86.33 o 1 10 0 94.74 105.57 37.03 o 2 10 0 1.97 5.84 33.54 o 3 10 0 134.55 127.75 40.71 o 4 10 0 1.94 -34.56 33.27 o 5 10 0 11.41 51.06 33.66 o 6 10 0 59.65 -6.23 34.37 o 7 10 0 51.26 72.10 39.34 o 8 10 0 248.34 288.49 47.73 o 9 10 0 14.38 34.80 32.45 o 1 11 0 43.33 75.16 44.99 o 2 11 0 43.48 125.08 48.71 o 3 11 0 177.01 141.54 46.16 o 4 11 0 4.34 -17.28 41.97 o -21 1 1 25.43 7.45 41.22 o -20 1 1 8.31 73.12 36.91 o -19 1 1 96.60 135.94 39.23 o -18 1 1 214.92 255.18 37.31 o -17 1 1 168.41 142.48 32.60 o -16 1 1 479.99 514.64 41.30 o -15 1 1 2162.57 2414.00 87.54 o -14 1 1 202.85 192.56 28.02 o -13 1 1 864.68 900.62 42.79 o -12 1 1 2105.46 2247.74 67.56 o -11 1 1 228.40 266.08 25.82 o -10 1 1 111.28 128.65 20.22 o -9 1 1 4737.62 5160.70 119.44 o -8 1 1 6722.57 6735.88 149.46 o -7 1 1 1028.05 1052.67 37.27 o -6 1 1 6297.48 6154.39 136.64 o -5 1 1 15356.16 15800.96 298.60 o -4 1 1 5095.64 6027.70 122.97 o -3 1 1 7348.47 7374.19 146.20 o -2 1 1 3.49 44.75 9.52 o -1 1 1 35.24 45.03 7.45 o 0 1 1 6545.27 5399.46 107.65 o 1 1 1 2728.75 2751.87 83.08 o 2 1 1 9385.23 8382.22 184.84 o 3 1 1 461.18 355.89 14.93 o 4 1 1 527.47 489.79 19.28 o 5 1 1 24.33 76.57 11.80 o 6 1 1 1269.83 1129.82 37.27 o 7 1 1 2926.14 2877.89 72.22 o 8 1 1 1922.79 1962.69 56.12 o 9 1 1 1230.48 1265.41 49.30 o 10 1 1 512.24 451.15 26.92 o 11 1 1 101.39 129.55 21.63 o 12 1 1 6.65 -5.84 20.26 o 13 1 1 2142.71 2171.44 73.79 o 14 1 1 22.88 13.72 22.73 o 15 1 1 110.52 80.06 28.33 o 16 1 1 312.26 309.69 32.76 o 17 1 1 434.08 418.16 42.91 o 18 1 1 28.51 32.96 32.96 o 19 1 1 0.94 -14.46 32.05 o 20 1 1 134.68 118.54 41.81 o -21 2 1 3.10 -44.75 40.52 o -20 2 1 56.66 50.24 38.44 o -19 2 1 50.07 56.27 32.96 o -18 2 1 2.19 -12.54 30.17 o -17 2 1 2.85 16.46 27.47 o -16 2 1 135.05 132.29 30.06 o -15 2 1 658.22 729.06 50.24 o -14 2 1 0.03 3.10 24.57 o -13 2 1 9.27 29.00 25.16 o -12 2 1 201.44 162.00 24.69 o -11 2 1 1007.04 1050.12 42.32 o -10 2 1 5966.85 6389.51 145.58 o -9 2 1 4071.55 4093.34 101.34 o -8 2 1 430.79 410.91 25.67 o -7 2 1 1045.28 1147.18 40.24 o -6 2 1 7372.79 6928.95 148.28 o -5 2 1 5308.80 5504.72 123.36 o -4 2 1 45.11 34.09 15.24 o -3 2 1 29325.19 28699.93 523.14 o -2 2 1 38.07 77.24 18.10 o -1 2 1 31419.57 31088.42 551.47 o 0 2 1 4267.35 4450.37 105.65 o 1 2 1 603.80 757.12 27.23 o 2 2 1 9092.46 9683.29 187.00 o 3 2 1 15136.11 15632.22 292.06 o 4 2 1 2781.45 2606.37 62.66 o 5 2 1 5891.05 5874.99 127.43 o 6 2 1 201.91 198.09 17.83 o 7 2 1 810.90 887.57 31.86 o 8 2 1 358.49 441.94 23.32 o 9 2 1 69.68 108.82 18.18 o 10 2 1 660.67 667.35 30.68 o 11 2 1 210.38 242.72 23.43 o 12 2 1 155.98 154.04 24.57 o 13 2 1 64.91 35.74 21.32 o 14 2 1 615.68 687.96 41.54 o 15 2 1 208.69 171.21 27.98 o 16 2 1 1.50 15.67 25.08 o 17 2 1 29.26 -8.23 27.51 o 18 2 1 1.76 -19.12 28.21 o 19 2 1 0.51 27.12 32.56 o 20 2 1 11.60 23.90 37.15 o -20 3 1 11.86 -29.43 37.58 o -19 3 1 45.46 67.17 32.13 o -18 3 1 130.63 80.06 29.74 o -17 3 1 0.33 17.95 29.00 o -16 3 1 132.50 111.33 31.74 o -15 3 1 469.75 353.66 36.48 o -14 3 1 439.74 382.50 35.62 o -13 3 1 1029.79 1050.12 50.04 o -12 3 1 9.44 -21.63 23.20 o -11 3 1 167.18 188.72 23.39 o -10 3 1 232.52 202.01 23.08 o -9 3 1 2663.07 2724.95 72.34 o -8 3 1 4653.30 4666.87 108.19 o -7 3 1 2245.93 2264.66 62.19 o -6 3 1 241.25 214.00 21.43 o -5 3 1 1173.93 1108.62 38.25 o -4 3 1 453.11 568.99 25.51 o -3 3 1 6343.06 5890.16 127.63 o -2 3 1 3583.31 3477.56 79.39 o -1 3 1 8641.09 9753.55 203.34 o 0 3 1 37713.15 36855.34 760.06 o 1 3 1 3333.28 3171.75 73.59 o 2 3 1 10.37 2.78 12.97 o 3 3 1 3664.05 3433.36 83.51 o 4 3 1 5757.92 5820.48 129.86 o 5 3 1 3411.84 3743.99 89.62 o 6 3 1 4346.03 4090.83 96.24 o 7 3 1 1437.26 1496.18 45.93 o 8 3 1 2.61 2.78 15.75 o 9 3 1 284.11 281.12 21.24 o 10 3 1 170.47 202.59 21.40 o 11 3 1 354.62 398.96 28.45 o 12 3 1 292.04 269.29 27.94 o 13 3 1 115.43 86.56 23.59 o 14 3 1 110.59 111.33 26.33 o 15 3 1 331.68 286.45 33.50 o 16 3 1 0.09 31.82 32.60 o 17 3 1 28.85 14.15 25.90 o 18 3 1 27.67 74.49 31.11 o 19 3 1 75.95 128.22 36.33 o 20 3 1 2.55 46.91 37.70 o -20 4 1 9.09 17.95 40.60 o -19 4 1 0.54 13.28 34.01 o -18 4 1 193.72 189.82 40.91 o -17 4 1 346.61 383.28 45.73 o -16 4 1 36.82 52.20 27.74 o -15 4 1 55.76 67.83 28.68 o -14 4 1 36.99 33.62 25.94 o -13 4 1 756.75 823.90 45.46 o -12 4 1 128.34 128.22 25.12 o -11 4 1 0.09 -2.78 18.50 o -10 4 1 167.14 203.14 24.26 o -9 4 1 214.87 216.31 23.28 o -8 4 1 9.59 -5.09 18.06 o -7 4 1 801.59 860.65 36.01 o -6 4 1 1311.63 1459.66 46.91 o -5 4 1 769.77 880.52 34.05 o -4 4 1 1206.64 1186.41 40.91 o -3 4 1 452.88 352.91 23.79 o -2 4 1 12580.15 12571.37 257.46 o -1 4 1 1090.43 1170.11 40.64 o 0 4 1 5524.37 5321.21 127.08 o 1 4 1 672.63 524.55 26.29 o 2 4 1 1879.55 1710.06 57.29 o 3 4 1 308.31 277.83 19.79 o 4 4 1 1106.70 1143.19 38.83 o 5 4 1 52.13 27.12 14.85 o 6 4 1 974.15 949.96 35.39 o 7 4 1 53.29 45.03 17.52 o 8 4 1 403.05 427.09 26.18 o 9 4 1 48.78 37.89 17.56 o 10 4 1 492.33 568.99 29.27 o 11 4 1 124.15 124.22 23.39 o 12 4 1 136.23 152.59 23.47 o 13 4 1 18.99 9.80 24.65 o 14 4 1 7.92 16.46 22.34 o 15 4 1 22.25 5.09 21.51 o 16 4 1 7.15 18.81 26.25 o 17 4 1 5.97 43.97 30.72 o 18 4 1 25.18 -1.96 30.72 o 19 4 1 3.16 -12.97 33.82 o -19 5 1 5.84 -7.45 37.62 o -18 5 1 22.28 61.76 33.90 o -17 5 1 44.50 20.02 28.68 o -16 5 1 6.99 21.63 28.72 o -15 5 1 17.16 23.12 25.16 o -14 5 1 171.11 217.48 35.03 o -13 5 1 19.20 13.28 25.39 o -12 5 1 195.01 160.51 33.11 o -11 5 1 1484.55 1648.42 59.49 o -10 5 1 146.24 104.75 24.30 o -9 5 1 10.27 -14.15 21.16 o -8 5 1 23.56 60.82 23.47 o -7 5 1 47.72 58.07 20.53 o -6 5 1 360.26 383.28 27.12 o -5 5 1 112.55 106.35 18.77 o -4 5 1 3181.21 3302.40 88.72 o -3 5 1 282.46 344.76 32.33 o -2 5 1 239.12 223.36 22.49 o -1 5 1 8944.79 9043.61 207.06 o 0 5 1 1944.62 2147.54 69.71 o 1 5 1 873.71 851.40 36.95 o 2 5 1 74.84 94.87 20.06 o 3 5 1 1253.45 1306.59 50.08 o 4 5 1 18.46 26.69 18.81 o 5 5 1 1272.81 1223.52 54.00 o 6 5 1 119.67 119.40 21.20 o 7 5 1 6.39 3.92 19.59 o 8 5 1 29.08 34.09 16.89 o 9 5 1 254.31 229.32 24.57 o 10 5 1 226.20 273.87 24.88 o 11 5 1 261.52 239.63 25.75 o 12 5 1 16.82 25.86 19.95 o 13 5 1 45.59 51.65 22.18 o 14 5 1 72.71 74.85 23.28 o 15 5 1 45.91 46.91 24.69 o 16 5 1 12.36 11.32 26.25 o 17 5 1 0.00 31.39 25.94 o 18 5 1 1.15 15.20 36.76 o -18 6 1 37.30 76.88 35.78 o -17 6 1 169.87 156.51 37.15 o -16 6 1 247.08 188.17 35.86 o -15 6 1 1.02 -19.12 29.78 o -14 6 1 107.81 73.83 28.21 o -13 6 1 174.15 150.63 30.13 o -12 6 1 178.15 150.63 37.89 o -11 6 1 862.72 965.91 49.22 o -10 6 1 917.72 879.34 58.70 o -9 6 1 364.10 413.30 34.60 o -8 6 1 26.14 31.39 21.94 o -7 6 1 270.58 234.14 30.29 o -6 6 1 325.20 314.59 28.10 o -5 6 1 1928.73 1886.28 82.53 o -4 6 1 20.93 29.86 22.30 o -3 6 1 1335.78 1351.31 64.03 o -2 6 1 1805.14 1772.83 65.01 o -1 6 1 4238.52 4340.14 122.58 o 0 6 1 83.95 69.44 20.77 o 1 6 1 1851.47 1978.52 72.22 o 2 6 1 931.89 967.12 43.11 o 3 6 1 209.58 235.35 26.10 o 4 6 1 2.86 5.09 18.77 o 5 6 1 0.98 -26.33 17.56 o 6 6 1 344.05 365.69 25.75 o 7 6 1 734.90 707.83 44.24 o 8 6 1 438.54 463.03 34.09 o 9 6 1 238.57 246.40 26.73 o 10 6 1 551.18 461.30 32.33 o 11 6 1 239.95 258.36 26.73 o 12 6 1 0.02 -10.54 18.38 o 13 6 1 77.72 84.72 22.22 o 14 6 1 142.04 125.08 25.67 o 15 6 1 0.21 17.28 27.47 o 16 6 1 17.14 29.86 27.90 o 17 6 1 12.08 -22.77 29.08 o -16 7 1 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