#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013127.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_2013127_Fobs loop_ _publ_author_name 'Avecilla, Fernando' 'Esteban, David' 'Platas-Iglesias, Carlos' 'De Blas, Andres' 'Rodr\'iguez-Blas, Teresa' _publ_section_title ; [7,13-Bis(2-aminobenzyl)-1,4,10-trioxa-7,13-diazacyclopentadecane]diisothiocyanatobarium(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m16 _journal_page_last m17 _journal_volume 59 _journal_year 2003 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.029 _cell_angle_gamma 90.000 _cell_length_a 10.4878 _cell_length_b 12.2591 _cell_length_c 11.9750 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.7493 _[local]_cod_data_source_file fa1001Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' degc42 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 151.22 _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' 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 3 -6 0 2441.58 2580.93 120.08 o 4 -6 0 2231.96 2412.11 124.10 o 5 -6 0 3311.95 3530.00 176.85 o 6 -6 0 384.03 460.22 67.83 o 2 -5 0 6348.67 6095.35 256.74 o 3 -5 0 777.74 708.91 52.75 o 4 -5 0 3690.94 3582.75 172.33 o 5 -5 0 84.80 157.76 62.80 o 6 -5 0 1487.55 1600.20 116.56 o 7 -5 0 587.56 528.54 86.92 o 8 -5 0 293.38 295.42 89.93 o 9 -5 0 982.50 1011.87 123.09 o 2 -4 0 1480.04 1551.47 77.87 o 3 -4 0 6297.21 6457.59 281.86 o 4 -4 0 2059.66 2129.75 118.57 o 5 -4 0 5050.01 5112.11 245.68 o 6 -4 0 556.42 559.69 86.42 o 7 -4 0 1895.52 2050.37 142.69 o 8 -4 0 1232.45 1411.80 131.63 o 9 -4 0 203.89 201.47 92.45 o 10 -4 0 701.30 946.06 128.12 o 11 -4 0 121.07 319.54 120.58 o 1 -3 0 3101.07 3002.96 130.63 o 2 -3 0 11961.38 11779.72 491.37 o 3 -3 0 2033.78 2008.67 107.02 o 4 -3 0 6688.81 6602.79 298.44 o 5 -3 0 281.91 200.97 74.36 o 6 -3 0 2165.24 2442.26 158.76 o 7 -3 0 929.26 1028.95 114.05 o 8 -3 0 360.34 240.66 92.95 o 9 -3 0 1433.88 1479.12 151.23 o 10 -3 0 0.58 -67.83 67.83 o 11 -3 0 319.76 331.60 106.51 o 12 -3 0 213.87 169.32 112.04 o 13 -3 0 27.93 294.92 125.10 o 1 -2 0 89.95 82.40 18.59 o 2 -2 0 1594.63 1707.72 91.94 o 3 -2 0 16473.90 15869.91 667.71 o 4 -2 0 2087.22 2133.27 122.09 o 5 -2 0 5174.68 4914.66 242.17 o 6 -2 0 427.88 419.02 91.94 o 7 -2 0 979.58 871.19 99.48 o 8 -2 0 943.76 1043.52 128.62 o 9 -2 0 329.14 162.28 101.49 o 10 -2 0 1054.28 1075.18 136.16 o 11 -2 0 182.39 193.43 113.04 o 12 -2 0 334.63 366.26 126.61 o 13 -2 0 158.95 59.29 106.01 o 1 -1 0 15523.18 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1079.30 107.52 o 9 1 0 1183.86 1281.27 124.74 o 10 1 0 24.27 -1.11 74.39 o 11 1 0 511.17 415.59 111.18 o 12 1 0 397.31 420.02 125.10 o 0 2 0 7666.12 8534.47 243.34 o 1 2 0 117.03 139.95 18.14 o 2 2 0 1124.49 1230.88 45.45 o 3 2 0 16941.63 16310.92 407.04 o 4 2 0 2123.61 2214.92 73.64 o 5 2 0 5277.64 4789.80 158.62 o 6 2 0 471.14 505.84 52.89 o 7 2 0 953.76 935.98 63.17 o 8 2 0 855.85 873.11 115.96 o 9 2 0 352.21 300.57 110.53 o 10 2 0 1012.90 1023.38 125.10 o 11 2 0 170.92 25.39 92.95 o 12 2 0 340.11 328.16 103.99 o 13 2 0 155.88 305.47 130.13 o 1 3 0 3200.76 3049.14 124.12 o 2 3 0 11685.90 11843.73 238.33 o 3 3 0 2135.11 2172.14 70.60 o 4 3 0 6521.50 6034.79 155.03 o 5 3 0 289.94 307.22 46.84 o 6 3 0 2305.60 2492.24 108.53 o 7 3 0 932.06 1056.59 79.52 o 8 3 0 436.90 526.70 98.83 o 9 3 0 1481.59 1487.78 128.35 o 10 3 0 1.71 -19.62 80.87 o 11 3 0 329.09 364.46 119.58 o 12 3 0 217.16 271.71 106.12 o 13 3 0 27.15 195.08 110.93 o 0 4 0 3765.61 4037.11 128.91 o 1 4 0 2114.13 2162.16 58.16 o 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1994.30 81.49 o 7 9 0 207.90 115.31 98.73 o 8 9 0 128.30 146.01 69.35 o 9 9 0 551.52 589.50 76.85 o 10 9 0 22.21 137.47 66.29 o 11 9 0 151.13 170.65 95.05 o 0 10 0 2122.83 1882.56 144.70 o 1 10 0 443.53 474.94 75.58 o 2 10 0 2008.25 2103.70 113.68 o 3 10 0 1162.05 1198.05 93.42 o 4 10 0 64.61 18.91 38.44 o 5 10 0 1326.46 1491.40 73.99 o 6 10 0 274.92 274.67 51.28 o 7 10 0 580.05 523.28 112.56 o 8 10 0 237.95 264.72 63.55 o 9 10 0 31.94 -0.57 79.00 o 10 10 0 261.34 342.81 75.21 o 11 10 0 31.79 50.93 85.80 o 1 11 0 1440.98 1521.96 107.30 o 2 11 0 326.21 422.73 80.44 o 3 11 0 507.87 556.49 77.05 o 4 11 0 841.92 859.40 89.07 o 5 11 0 12.86 -32.79 47.87 o 6 11 0 1422.04 1365.50 108.44 o 7 11 0 278.23 240.64 65.46 o 8 11 0 144.14 171.78 62.66 o 9 11 0 408.27 478.18 77.70 o 10 11 0 5.79 -37.18 90.44 o 0 12 0 1243.49 1189.23 132.14 o 1 12 0 143.87 -25.92 53.98 o 2 12 0 692.02 574.02 90.69 o 3 12 0 652.27 649.17 90.54 o 4 12 0 81.40 1.27 72.60 o 5 12 0 772.56 822.48 104.33 o 6 12 0 65.71 98.64 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