#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:56:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180810 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/41/2014181.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_2014181_Fobs loop_ _publ_author_name 'Janczak, Jan' _publ_section_title ; Iodo[phthalocyaninato(2--)]manganese(III) bridged by a neutral I~2~ molecule ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m330 _journal_page_last m332 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.110 _cell_angle_beta 91.610 _cell_angle_gamma 96.810 _cell_length_a 8.4470 _cell_length_b 13.0510 _cell_length_c 13.2180 _exptl_crystal_F_000 790.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file gg1221Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (MnPcI)2I2 in P-1 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.77 _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' 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 12636.39 11874.96 81.94 o 3 0 0 9590.09 9290.82 60.33 o 4 0 0 553.29 471.94 34.93 o 5 0 0 31.49 9.80 23.36 o 6 0 0 3.10 39.55 50.50 o 7 0 0 1224.35 1253.14 141.14 o 8 0 0 2.12 24.50 51.69 o 9 0 0 6.03 13.44 62.10 o 10 0 0 3.12 13.89 67.27 o 11 0 0 2.70 47.70 198.93 o -11 1 0 21.08 95.40 88.29 o -10 1 0 16.67 64.14 83.86 o -9 1 0 70.13 79.11 85.18 o -8 1 0 307.31 373.84 129.95 o -7 1 0 208.87 183.23 84.73 o -6 1 0 365.72 226.87 56.75 o -5 1 0 887.13 761.41 71.00 o -4 1 0 18495.78 17852.81 111.46 o -3 1 0 14948.90 14436.07 98.06 o -2 1 0 25361.97 25138.18 71.96 o 1 1 0 31.88 82.78 36.65 o 2 1 0 26436.64 25393.60 71.41 o 3 1 0 694.89 624.80 34.18 o 4 1 0 937.64 902.18 43.60 o 5 1 0 18.77 21.51 26.48 o 6 1 0 691.34 670.17 99.41 o 7 1 0 35.78 31.25 47.37 o 8 1 0 77.04 116.37 90.59 o 9 1 0 2.70 26.61 66.95 o 10 1 0 58.29 158.76 118.73 o -11 2 0 4.67 30.45 91.86 o -10 2 0 40.29 32.75 74.51 o -9 2 0 0.17 39.15 64.57 o -8 2 0 494.72 744.63 142.16 o -7 2 0 1496.00 1393.55 216.93 o -6 2 0 932.93 1014.49 98.30 o -5 2 0 11847.64 11584.92 89.02 o -4 2 0 7679.41 7438.24 59.61 o -3 2 0 2877.88 2731.75 45.06 o -2 2 0 7270.48 7162.30 59.51 o -1 2 0 1233.61 1216.90 53.51 o 0 2 0 87.34 69.80 10.89 o 1 2 0 11598.56 11530.01 97.48 o 2 2 0 106127.97 106045.59 178.51 o 3 2 0 32.32 10.33 20.19 o 4 2 0 70.24 63.38 22.84 o 5 2 0 14.56 60.45 67.95 o 6 2 0 39.65 50.49 46.04 o 7 2 0 484.61 674.79 121.03 o 8 2 0 54.87 65.19 81.85 o 9 2 0 152.84 175.54 100.16 o 10 2 0 0.30 34.82 80.50 o -11 3 0 0.44 0.70 44.84 o -10 3 0 61.42 94.41 100.62 o -9 3 0 678.13 949.82 164.20 o -8 3 0 686.65 1183.27 147.28 o -7 3 0 1010.65 1029.98 93.97 o -6 3 0 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68.29 73.82 o 7 4 0 575.86 688.75 145.97 o 8 4 0 77.71 77.18 84.97 o 9 4 0 312.36 940.84 220.17 o 10 4 0 72.21 179.66 159.38 o -10 5 0 32.43 98.29 74.63 o -9 5 0 4.68 6.77 67.21 o -8 5 0 1.12 30.17 56.25 o -7 5 0 844.87 785.78 92.78 o -6 5 0 464.39 486.10 74.89 o -5 5 0 5.80 18.57 23.75 o -4 5 0 294.33 250.32 40.27 o -3 5 0 20.05 26.54 15.47 o -2 5 0 120.44 83.91 26.29 o -1 5 0 4028.59 4321.77 96.90 o 0 5 0 2851.77 2990.37 85.29 o 1 5 0 3965.01 3906.03 106.48 o 2 5 0 628.76 559.69 65.18 o 3 5 0 5540.66 5508.09 139.16 o 4 5 0 9.89 41.31 33.31 o 5 5 0 4515.99 4497.11 102.83 o 6 5 0 2652.11 2968.89 180.90 o 7 5 0 294.15 387.74 121.08 o 8 5 0 452.73 531.39 144.75 o 9 5 0 70.67 85.09 87.47 o 10 5 0 0.25 99.99 112.26 o -10 6 0 125.08 219.14 98.14 o -9 6 0 28.87 62.54 63.78 o -8 6 0 93.92 165.43 68.66 o -7 6 0 4.20 39.30 46.53 o -6 6 0 57.00 36.07 34.93 o -5 6 0 86.84 68.12 33.56 o -4 6 0 1441.04 1427.91 66.18 o -3 6 0 8457.09 8875.06 57.70 o -2 6 0 712.10 768.11 54.17 o -1 6 0 235.29 207.90 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10 0 23.97 21.97 73.11 o -8 10 0 376.07 367.61 151.89 o -7 10 0 78.66 62.04 73.77 o -6 10 0 1337.38 1751.43 193.57 o -5 10 0 2690.40 3276.55 178.22 o -4 10 0 14.21 19.53 41.03 o -3 10 0 959.08 864.69 112.49 o -2 10 0 0.09 26.62 41.27 o -1 10 0 1463.25 1584.12 74.55 o 0 10 0 238.75 284.07 122.15 o 1 10 0 540.68 681.78 178.57 o 2 10 0 377.81 397.85 133.75 o 3 10 0 0.38 26.42 39.14 o 4 10 0 107.42 93.75 58.00 o 5 10 0 159.75 89.33 81.90 o 6 10 0 304.74 237.04 105.81 o 7 10 0 191.49 152.90 94.93 o 8 10 0 5.60 47.70 154.73 o -9 11 0 212.04 107.27 104.38 o -8 11 0 13.79 43.19 83.56 o -7 11 0 215.84 392.03 154.63 o -6 11 0 127.62 122.87 98.89 o -5 11 0 674.41 855.88 159.90 o -4 11 0 157.37 148.54 74.48 o -3 11 0 320.57 396.37 104.86 o -2 11 0 1319.17 1358.77 134.15 o -1 11 0 41.32 38.09 47.51 o 0 11 0 18.22 87.03 67.08 o 1 11 0 110.02 108.81 74.80 o 2 11 0 902.74 722.03 129.29 o 3 11 0 940.28 1023.69 79.70 o 4 11 0 77.11 59.33 59.40 o 5 11 0 327.74 156.02 103.49 o 6 11 0 28.25 89.20 88.05 o 7 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