#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:08:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180825 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015603.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_2015603_Fobs loop_ _publ_author_name 'Muniappan, Sankar' 'Lipstman, Sophia' 'Goldberg, Israel' _publ_section_title ; Supramolecular assembly of (methanol)[10,15,20-tris(4-cyanophenyl)-5-(4-pyridyl)porphyrinato]zinc(II) by intermolecular hydrogen bonding and weak coordination ; _journal_coeditor_code GD3047 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m477 _journal_page_last m479 _journal_volume 62 _journal_year 2006 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yac' _symmetry_space_group_name_H-M 'P 1 n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.422 _cell_angle_gamma 90.000 _cell_length_a 9.2505 _cell_length_b 9.6600 _cell_length_c 21.1032 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7594 _cod_data_source_file gd3047Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' so28' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, 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 0 -27 206.04 191.83 42.78 o 3 0 -27 405.91 471.15 59.10 o 5 0 -27 6.71 -3.43 38.53 o 0 1 -27 253.78 317.02 47.58 o 1 1 -27 7.72 35.65 35.03 o 2 1 -27 138.72 62.94 36.13 o 3 1 -27 21.36 34.42 39.01 o 4 1 -27 95.30 89.33 41.07 o 1 2 -27 374.87 443.17 57.32 o 2 2 -27 80.01 48.54 39.01 o 3 2 -27 8.35 57.66 43.33 o 4 2 -27 3.23 -1.37 38.60 o 2 0 -26 214.68 165.30 36.34 o 4 0 -26 85.07 35.65 35.03 o 6 0 -26 53.20 57.66 43.33 o -1 1 -26 349.45 444.27 51.90 o 0 1 -26 2.44 35.03 34.42 o 1 1 -26 168.70 150.15 36.61 o 2 1 -26 116.26 55.67 35.58 o 3 1 -26 338.10 387.71 50.53 o 4 1 -26 6.81 6.86 45.94 o 5 1 -26 98.36 69.79 39.83 o 6 1 -26 12.47 64.58 43.81 o -1 2 -26 15.38 13.64 39.08 o 0 2 -26 208.23 227.48 45.04 o 1 2 -26 16.88 -26.60 32.98 o 2 2 -26 259.93 222.00 40.59 o 3 2 -26 175.53 231.46 45.39 o 4 2 -26 294.02 222.75 43.74 o 5 2 -26 4.55 24.75 39.08 o 0 3 -26 2.68 4.05 35.45 o 1 3 -26 129.87 68.49 38.53 o 2 3 -26 108.30 81.59 37.85 o 3 3 -26 262.32 222.00 46.00 o 4 3 -26 43.72 35.03 41.20 o 5 3 -26 115.21 69.79 45.94 o 1 4 -26 8.49 16.45 35.03 o 2 4 -26 119.85 91.87 42.64 o 3 4 -26 95.47 62.53 41.82 o 4 4 -26 88.87 84.95 45.39 o 1 0 -25 85.89 111.89 31.61 o 3 0 -25 240.15 225.08 22.01 o 5 0 -25 84.95 64.58 36.20 o 7 0 -25 90.21 71.99 44.43 o -2 1 -25 278.06 333.07 47.79 o -1 1 -25 110.17 121.49 34.07 o 0 1 -25 188.31 172.09 52.93 o 1 1 -25 12.13 34.42 28.86 o 2 1 -25 69.69 74.18 30.65 o 3 1 -25 76.97 54.92 31.06 o 4 1 -25 150.50 104.28 35.86 o 5 1 -25 63.61 49.23 35.65 o 6 1 -25 107.30 118.68 41.07 o 7 1 -25 24.63 48.13 45.39 o -2 2 -25 23.54 -0.69 34.01 o -1 2 -25 40.83 21.25 31.61 o 0 2 -25 36.43 57.66 31.40 o 1 2 -25 372.95 327.38 46.42 o 2 2 -25 24.06 32.91 30.92 o 3 2 -25 49.39 6.17 32.98 o 4 2 -25 13.88 50.73 33.59 o 5 2 -25 18.74 89.81 36.27 o 6 2 -25 6.26 56.84 43.81 o 7 2 -25 115.74 165.30 47.10 o -2 3 -25 33.38 76.03 36.54 o -1 3 -25 13.76 22.69 31.67 o 0 3 -25 146.52 120.94 36.89 o 1 3 -25 21.82 0.69 31.88 o 2 3 -25 67.77 113.54 34.07 o 3 3 -25 84.75 150.15 37.85 o 4 3 -25 92.14 79.74 35.51 o 5 3 -25 22.36 21.25 40.52 o 6 3 -25 36.83 -17.76 41.75 o -1 4 -25 20.92 13.03 35.03 o 0 4 -25 3.13 -4.87 32.36 o 1 4 -25 80.64 82.07 35.58 o 2 4 -25 15.58 87.89 45.18 o 3 4 -25 44.54 62.53 38.94 o 4 4 -25 71.27 56.08 40.38 o 5 4 -25 374.66 417.12 59.92 o 3 5 -25 31.79 19.81 40.31 o 4 5 -25 48.41 17.76 42.37 o 2 0 -24 283.24 258.47 25.23 o 4 0 -24 177.15 161.94 20.64 o 6 0 -24 117.66 150.15 39.77 o -3 1 -24 76.19 71.10 24.75 o -2 1 -24 46.22 46.00 20.57 o -1 1 -24 272.05 258.47 26.12 o 0 1 -24 10.88 32.29 14.26 o 1 1 -24 160.15 151.45 30.30 o 3 1 -24 176.89 183.26 18.44 o 4 1 -24 66.38 51.49 29.69 o 5 1 -24 19.80 48.13 31.61 o 6 1 -24 7.47 41.14 34.97 o 7 1 -24 32.38 101.61 50.12 o 8 1 -24 0.90 10.90 45.11 o -3 2 -24 2.01 10.90 21.80 o -2 2 -24 86.69 81.11 23.10 o -1 2 -24 7.20 -0.69 18.03 o 0 2 -24 154.81 124.99 24.00 o 1 2 -24 124.28 86.39 30.65 o 2 2 -24 375.84 413.90 49.02 o 3 2 -24 16.62 13.64 28.59 o 4 2 -24 19.02 16.45 32.29 o 5 2 -24 21.86 15.01 43.06 o 6 2 -24 38.66 39.15 35.72 o 7 2 -24 19.50 -14.40 39.15 o -3 3 -24 28.10 -3.43 24.06 o -2 3 -24 24.08 54.92 32.22 o -1 3 -24 136.49 183.95 36.20 o 0 3 -24 16.49 33.46 30.03 o 1 3 -24 139.61 106.95 31.95 o 2 3 -24 177.50 176.20 34.07 o 3 3 -24 250.93 211.92 41.14 o 4 3 -24 178.77 173.46 37.91 o 5 3 -24 168.57 119.77 38.94 o 6 3 -24 3.88 -14.40 36.95 o 7 3 -24 19.63 55.67 46.14 o -2 4 -24 39.22 35.03 34.42 o -1 4 -24 13.71 -9.53 30.72 o 0 4 -24 94.44 74.18 32.50 o 1 4 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2 -23 307.29 298.65 41.62 o 4 2 -23 8.55 44.56 26.60 o 5 2 -23 374.21 332.11 44.84 o 6 2 -23 9.52 -19.13 33.46 o 7 2 -23 337.26 381.54 56.29 o 8 2 -23 131.18 58.48 46.83 o -4 3 -23 30.76 54.16 26.60 o -3 3 -23 32.26 32.91 21.94 o -2 3 -23 75.50 109.15 22.42 o -1 3 -23 13.19 1.37 17.28 o 0 3 -23 162.02 115.25 18.58 o 1 3 -23 59.50 26.05 25.92 o 2 3 -23 14.34 44.56 26.19 o 3 3 -23 33.17 8.30 25.50 o 4 3 -23 657.68 686.97 64.52 o 5 3 -23 46.51 81.59 35.03 o 6 3 -23 146.70 209.66 59.17 o 7 3 -23 31.46 60.88 43.74 o -3 4 -23 21.72 8.91 23.31 o -2 4 -23 32.97 19.81 19.81 o -1 4 -23 79.48 81.59 33.59 o 0 4 -23 64.34 35.65 25.30 o 1 4 -23 227.40 204.38 35.17 o 2 4 -23 44.43 50.73 30.99 o 3 4 -23 187.90 183.95 36.20 o 4 4 -23 34.38 -2.74 32.77 o 5 4 -23 136.64 117.51 39.77 o 6 4 -23 29.25 47.44 38.60 o -2 5 -23 93.95 96.40 36.47 o -1 5 -23 13.91 20.50 31.54 o 0 5 -23 14.36 32.91 30.92 o 1 5 -23 101.61 68.01 32.84 o 2 5 -23 688.01 639.81 64.93 o 3 5 -23 29.16 60.88 36.34 o 4 5 -23 54.60 84.47 38.53 o -1 6 -23 176.02 168.66 38.12 o 0 6 -23 65.22 46.69 33.66 o 2 0 -22 381.08 402.31 16.80 o 4 0 -22 194.93 94.34 17.83 o 6 0 -22 48.84 51.49 17.28 o 8 0 -22 156.48 83.03 41.07 o -5 1 -22 223.40 225.91 29.14 o -4 1 -22 65.39 49.98 21.87 o -3 1 -22 96.37 132.73 23.52 o -2 1 -22 22.20 63.76 19.27 o -1 1 -22 528.66 512.97 34.42 o 0 1 -22 20.30 39.83 11.59 o 1 1 -22 345.88 328.34 23.72 o 2 1 -22 8.34 -2.06 13.78 o 3 1 -22 323.65 323.60 13.16 o 4 1 -22 11.41 19.13 12.34 o 5 1 -22 195.18 204.38 18.72 o 6 1 -22 28.53 22.69 30.92 o 7 1 -22 211.07 202.87 42.51 o 8 1 -22 39.93 79.74 41.14 o -5 2 -22 62.36 24.00 26.67 o -4 2 -22 223.55 208.15 27.97 o -3 2 -22 24.20 34.42 19.95 o -2 2 -22 451.59 470.05 31.81 o -1 2 -22 50.78 58.48 18.44 o 0 2 -22 198.04 186.07 15.70 o 1 2 -22 250.39 157.28 17.07 o 2 2 -22 595.53 598.12 32.02 o 3 2 -22 360.68 293.23 12.55 o 4 2 -22 118.17 86.87 12.20 o 5 2 -22 125.45 81.59 31.67 o 6 2 -22 470.15 470.05 56.77 o 7 2 -22 139.12 162.63 41.41 o 8 2 -22 134.24 148.23 44.02 o -4 3 -22 9.13 30.24 23.93 o -3 3 -22 141.18 154.67 24.13 o -2 3 -22 101.71 96.40 20.02 o -1 3 -22 274.39 253.47 25.02 o 0 3 -22 48.75 54.92 15.15 o 1 3 -22 241.67 260.19 34.62 o 2 3 -22 125.26 110.25 9.32 o 3 3 -22 167.31 154.06 16.25 o 4 3 -22 106.63 116.35 32.77 o 5 3 -22 199.90 585.37 203.97 o 6 3 -22 5.28 167.97 49.57 o 7 3 -22 99.78 60.88 39.63 o -4 4 -22 49.35 23.24 24.75 o -3 4 -22 6.19 22.69 21.19 o -2 4 -22 86.71 72.88 20.09 o -1 4 -22 118.81 113.54 18.44 o 0 4 -22 195.18 90.36 18.44 o 1 4 -22 12.15 13.03 26.12 o 2 4 -22 182.62 206.64 19.54 o 3 4 -22 57.56 27.42 16.45 o 4 4 -22 466.51 430.08 53.20 o 5 4 -22 16.01 4.05 34.76 o -3 5 -22 367.83 322.65 33.87 o -2 5 -22 5.78 0.00 6.86 o -1 5 -22 87.99 71.99 21.32 o 0 5 -22 85.57 99.55 33.46 o 1 5 -22 770.93 853.92 71.92 o 2 5 -22 39.38 30.78 19.20 o 3 5 -22 21.27 19.81 30.78 o 4 5 -22 52.05 40.45 33.66 o -2 6 -22 293.19 345.61 45.73 o -1 6 -22 45.48 48.54 33.53 o 0 6 -22 572.60 657.08 63.08 o 2 6 -22 9.73 23.24 32.02 o 0 7 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28.32 o 0 6 -21 163.22 225.91 37.78 o 1 6 -21 163.55 175.51 22.90 o 2 6 -21 42.64 25.30 22.62 o 3 6 -21 75.98 91.87 25.57 o -2 7 -21 127.20 86.39 38.46 o -1 7 -21 48.80 76.03 35.17 o 0 7 -21 94.23 60.88 34.35 o 0 8 -21 22.02 91.32 37.57 o 2 0 -20 3651.61 4149.00 107.91 o 4 0 -20 135.20 114.70 12.34 o 8 0 -20 155.41 165.30 22.90 o -6 1 -20 33.28 19.81 21.19 o -5 1 -20 137.18 137.60 24.54 o -4 1 -20 11.88 5.42 23.93 o -3 1 -20 149.00 113.54 20.64 o -2 1 -20 20.29 21.94 11.79 o -1 1 -20 580.86 595.52 40.86 o 0 1 -20 189.84 174.83 18.03 o 1 1 -20 867.56 932.15 44.77 o 2 1 -20 133.92 93.86 13.16 o 3 1 -20 1099.08 1180.13 30.58 o 4 1 -20 90.77 77.40 11.52 o 5 1 -20 676.96 659.82 33.66 o 6 1 -20 2.63 12.34 14.33 o 7 1 -20 372.60 330.19 25.71 o 8 1 -20 34.65 4.05 29.34 o -6 2 -20 44.54 58.82 24.13 o -5 2 -20 42.83 53.34 22.56 o -4 2 -20 80.87 73.29 18.37 o -3 2 -20 32.21 30.24 22.76 o -2 2 -20 396.17 387.71 23.72 o -1 2 -20 10.13 16.45 11.04 o 0 2 -20 88.62 76.92 13.78 o 1 2 -20 28.83 39.15 11.79 o 2 2 -20 229.44 194.03 13.85 o 3 2 -20 164.23 132.12 7.82 o 4 2 -20 1512.70 1666.36 36.34 o 5 2 -20 437.05 390.79 21.73 o 6 2 -20 463.68 426.79 23.79 o 7 2 -20 53.10 24.00 32.29 o -6 3 -20 11.71 15.01 27.97 o -5 3 -20 132.26 120.94 25.37 o -4 3 -20 114.89 93.38 21.25 o -3 3 -20 264.17 263.55 26.33 o -2 3 -20 124.85 135.13 26.81 o -1 3 -20 48.92 49.23 12.89 o 0 3 -20 210.69 231.46 19.88 o 1 3 -20 991.34 1007.08 43.19 o 2 3 -20 269.05 203.62 11.18 o 3 3 -20 206.14 167.29 15.56 o 4 3 -20 62.17 46.00 12.41 o 5 3 -20 822.97 792.28 39.83 o 6 3 -20 30.65 32.29 28.25 o -5 4 -20 2.75 32.91 24.00 o -4 4 -20 251.01 274.72 30.37 o -3 4 -20 6.82 9.53 19.88 o -2 4 -20 239.53 207.40 23.38 o -1 4 -20 141.26 138.22 17.21 o 0 4 -20 889.56 898.83 43.95 o 1 4 -20 48.40 39.83 8.91 o 2 4 -20 20.33 3.43 12.34 o 3 4 -20 137.71 106.95 15.70 o 4 4 -20 758.23 801.20 40.04 o 5 4 -20 38.53 48.13 16.32 o -5 5 -20 155.43 119.77 26.94 o -4 5 -20 98.22 126.77 25.37 o -3 5 -20 271.65 244.35 27.01 o -2 5 -20 41.26 36.27 19.88 o -1 5 -20 164.47 170.72 21.19 o 0 5 -20 67.21 76.03 17.83 o 1 5 -20 14.54 -8.30 23.38 o 2 5 -20 80.82 43.88 15.63 o 3 5 -20 146.97 145.07 19.54 o 4 5 -20 53.14 37.85 16.45 o 5 5 -20 96.29 54.92 25.23 o -4 6 -20 276.81 250.11 33.11 o -3 6 -20 1.35 43.88 26.05 o -2 6 -20 119.60 104.28 20.29 o -1 6 -20 178.29 170.03 22.56 o 0 6 -20 23.06 13.64 14.33 o 1 6 -20 82.07 64.58 19.81 o 2 6 -20 106.64 93.38 26.81 o 3 6 -20 43.75 43.19 25.44 o 4 6 -20 180.63 159.27 26.46 o -3 7 -20 112.82 123.82 26.81 o -2 7 -20 20.45 37.85 22.56 o -1 7 -20 266.81 248.46 26.40 o 0 7 -20 83.58 50.73 18.65 o -1 8 -20 57.64 81.11 38.67 o 0 8 -20 125.62 72.88 32.15 o 1 0 -19 1869.92 1997.71 60.88 o 3 0 -19 64.82 100.03 10.97 o 5 0 -19 99.70 110.79 13.23 o 7 0 -19 177.69 136.98 18.99 o 9 0 -19 369.12 321.69 39.42 o -7 1 -19 74.95 51.49 25.92 o -6 1 -19 74.13 97.97 22.83 o -5 1 -19 11.17 19.13 18.58 o -4 1 -19 105.43 98.45 17.14 o -3 1 -19 13.94 28.80 12.34 o -2 1 -19 198.01 143.15 16.93 o -1 1 -19 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