#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013005.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_2013005_Fobs loop_ _publ_author_name 'Chantrapromma, Suchada' 'Usman, Anwar' 'Fun, Hoong-Kun' _publ_section_title ; Di-\m-sulfido-bis[diaqua(18-crown-6)barium(II)]--saccharin (1/2) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m534 _journal_page_last m536 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 109.195 _cell_angle_beta 103.383 _cell_angle_gamma 96.374 _cell_length_a 8.5668 _cell_length_b 11.9073 _cell_length_c 14.0768 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.7487 _[local]_cod_data_source_file av1115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'AV1115 in P-1 (R.T.)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.23 _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 0 201.81 212.57 3.59 o 3 0 0 5894.00 5694.86 55.55 o 4 0 0 5315.59 4821.92 65.81 o 5 0 0 492.08 462.11 10.45 o 6 0 0 1827.32 1858.34 21.87 o 7 0 0 1326.00 1339.71 21.61 o 8 0 0 654.57 611.67 20.87 o 9 0 0 84.01 88.70 9.98 o 10 0 0 799.40 813.41 27.98 o -11 1 0 169.64 150.86 13.50 o -10 1 0 65.67 63.72 9.52 o -9 1 0 400.25 366.75 16.96 o -8 1 0 1744.64 1609.20 38.42 o -7 1 0 903.78 921.16 24.98 o -6 1 0 161.76 144.99 7.92 o -5 1 0 1628.16 1392.73 34.73 o -4 1 0 4568.65 4633.10 46.12 o -3 1 0 8914.67 11432.21 109.12 o -2 1 0 514.19 342.04 9.47 o 1 1 0 11144.59 12406.18 119.13 o 2 1 0 45.32 46.40 6.46 o 3 1 0 9561.86 9487.32 173.17 o 4 1 0 1026.24 1076.49 13.19 o 5 1 0 1428.17 1507.77 18.07 o 6 1 0 4150.09 4225.40 44.71 o 7 1 0 1443.37 1444.73 23.08 o 8 1 0 128.10 128.69 10.83 o 9 1 0 649.87 662.67 23.35 o 10 1 0 456.88 457.41 20.68 o -11 2 0 85.33 77.68 10.89 o -10 2 0 250.16 239.11 14.87 o -9 2 0 477.64 468.50 18.91 o -8 2 0 46.32 45.79 7.04 o -7 2 0 606.01 629.02 19.96 o -6 2 0 2860.78 2841.90 37.65 o -5 2 0 1093.70 1152.96 16.67 o -4 2 0 3098.44 4175.98 63.51 o -3 2 0 4364.01 4651.64 55.78 o -2 2 0 20974.09 22766.28 893.93 o -1 2 0 1217.66 1208.73 22.57 o 0 2 0 11412.67 13285.45 226.00 o 1 2 0 2837.62 2509.45 40.80 o 2 2 0 8311.06 8410.47 80.83 o 3 2 0 475.12 431.98 7.47 o 4 2 0 651.35 543.95 8.30 o 5 2 0 4169.20 4173.64 57.17 o 6 2 0 553.52 542.90 9.78 o 7 2 0 319.42 321.69 9.42 o 8 2 0 120.82 142.51 10.89 o 9 2 0 198.89 202.06 13.37 o -11 3 0 307.66 334.53 18.65 o -10 3 0 496.11 515.99 21.39 o -9 3 0 49.38 56.29 7.83 o -8 3 0 971.11 873.48 25.50 o -7 3 0 4045.86 3910.43 74.94 o -6 3 0 67.61 90.18 11.58 o -5 3 0 6.71 12.35 1.66 o -4 3 0 6009.00 6656.64 79.33 o -3 3 0 18081.87 20065.49 319.17 o -2 3 0 2.15 72.86 3.39 o -1 3 0 1163.28 1326.20 25.37 o 0 3 0 21.69 74.88 3.98 o 1 3 0 8853.85 9519.73 111.82 o 2 3 0 29.03 25.18 2.98 o 3 3 0 5121.09 5287.73 52.67 o 4 3 0 2132.54 1946.78 33.69 o 5 3 0 4.00 2.36 2.03 o 6 3 0 5387.51 5535.75 57.53 o 7 3 0 1451.64 1406.61 23.48 o 8 3 0 347.76 315.75 15.33 o -11 4 0 321.78 378.82 19.76 o -10 4 0 236.55 251.83 15.13 o -9 4 0 1013.40 982.53 29.35 o -8 4 0 1509.97 1437.53 35.94 o -7 4 0 2984.79 3067.09 61.51 o -6 4 0 98.02 87.10 8.12 o -5 4 0 1893.57 1922.67 21.57 o -4 4 0 11703.28 12685.67 148.58 o -3 4 0 462.23 382.43 9.91 o -2 4 0 9575.33 11521.93 196.45 o -1 4 0 9213.12 10237.67 175.13 o 1 4 0 42.92 39.38 6.88 o 2 4 0 7531.06 7686.81 92.05 o 3 4 0 8998.69 8792.45 85.90 o 4 4 0 2.50 15.37 2.21 o 5 4 0 797.33 757.92 11.94 o 6 4 0 2556.70 2564.67 30.20 o 7 4 0 64.46 75.87 5.73 o -10 5 0 133.83 122.95 11.41 o -9 5 0 1039.17 971.38 29.42 o -8 5 0 175.63 162.41 10.70 o -7 5 0 41.82 61.05 7.57 o -6 5 0 1554.54 1586.79 26.25 o -5 5 0 1483.36 1553.31 26.64 o -4 5 0 518.57 532.44 9.78 o -3 5 0 1472.80 1528.52 30.46 o -2 5 0 5379.20 5845.82 102.66 o -1 5 0 1587.79 1562.63 31.44 o 0 5 0 111.39 170.30 7.04 o 1 5 0 6604.61 6548.22 115.32 o 2 5 0 7474.37 7604.71 126.86 o 3 5 0 479.38 482.79 10.36 o 4 5 0 2630.82 2548.05 28.90 o 5 5 0 722.05 704.12 11.73 o 6 5 0 733.57 695.42 22.67 o 7 5 0 1.36 5.54 3.40 o -10 6 0 505.54 511.09 21.72 o -9 6 0 4.20 -4.30 5.02 o -8 6 0 381.03 369.69 16.11 o -7 6 0 1795.37 1694.97 39.07 o -6 6 0 4377.05 4547.02 80.36 o -5 6 0 74.88 89.74 4.23 o -4 6 0 512.14 538.30 33.75 o -3 6 0 2038.62 2193.80 42.66 o -2 6 0 11.81 18.00 3.07 o -1 6 0 204.98 215.24 8.35 o 0 6 0 2217.99 1867.29 37.83 o 1 6 0 1269.23 1110.11 25.37 o 2 6 0 176.84 206.38 6.54 o 3 6 0 3239.77 3171.88 47.84 o 4 6 0 742.48 653.64 28.54 o 5 6 0 319.77 343.74 10.05 o 6 6 0 22.49 20.94 3.84 o 7 6 0 540.94 523.83 13.82 o -10 7 0 17.78 19.76 7.31 o -9 7 0 428.97 391.73 18.20 o -8 7 0 437.01 420.17 17.41 o -7 7 0 532.49 532.81 18.59 o -6 7 0 337.03 373.60 14.15 o -5 7 0 3698.14 3874.75 70.44 o -4 7 0 1965.59 1967.50 28.16 o -3 7 0 36.28 32.22 4.11 o -2 7 0 1105.14 1226.99 27.65 o -1 7 0 9165.07 9795.45 170.63 o 0 7 0 2506.93 2353.41 47.29 o 1 7 0 366.23 401.00 13.76 o 2 7 0 2751.11 2797.91 56.09 o 3 7 0 2686.08 2465.81 35.74 o 4 7 0 58.22 56.99 4.78 o 5 7 0 433.49 424.07 11.70 o 6 7 0 905.44 851.16 25.34 o 7 7 0 474.94 484.68 13.85 o -10 8 0 146.80 134.88 11.94 o -9 8 0 1035.97 1086.69 32.61 o -8 8 0 523.28 510.96 19.44 o -7 8 0 85.80 70.44 7.70 o -6 8 0 3025.35 3078.44 59.35 o -5 8 0 2737.47 2761.58 54.07 o -4 8 0 905.36 846.80 21.65 o -3 8 0 1310.59 1435.45 32.02 o -2 8 0 2321.33 2244.55 45.59 o -1 8 0 6193.80 6312.63 114.01 o 0 8 0 227.49 243.35 11.22 o 1 8 0 3252.34 3272.80 64.64 o 2 8 0 2264.54 2107.25 45.85 o 3 8 0 12.91 11.15 5.35 o 4 8 0 684.01 657.07 21.72 o 5 8 0 927.92 905.44 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488.40 21.39 o -8 11 0 334.75 327.55 16.50 o -5 11 0 744.38 791.88 24.92 o -4 11 0 278.31 289.53 13.11 o -3 11 0 426.04 443.39 16.57 o -2 11 0 1680.68 1719.76 40.63 o -1 11 0 1072.68 1019.19 28.37 o 0 11 0 280.20 272.05 13.70 o 1 11 0 534.00 522.51 19.70 o 2 11 0 1129.43 1085.85 31.76 o 3 11 0 186.73 178.19 12.59 o 4 11 0 123.17 114.66 11.28 o 5 11 0 691.29 647.15 25.70 o -8 12 0 0.15 2.02 5.35 o -5 12 0 151.83 179.24 12.13 o -3 12 0 2237.91 2309.77 51.72 o -2 12 0 768.01 721.70 23.55 o -1 12 0 0.36 1.57 4.89 o 0 12 0 590.37 547.42 20.74 o 1 12 0 576.83 591.19 22.44 o 2 12 0 233.52 225.87 14.15 o 3 12 0 277.41 268.33 15.91 o 4 12 0 363.38 344.38 18.59 o -5 13 0 4.02 21.52 6.33 o -3 13 0 378.98 367.34 16.44 o -2 13 0 135.35 117.14 10.89 o -1 13 0 186.29 187.13 12.52 o 0 13 0 462.19 492.31 20.61 o 1 13 0 300.19 260.18 15.59 o 2 13 0 100.74 92.42 10.70 o 3 13 0 376.00 359.91 19.24 o -5 14 0 296.18 344.32 17.81 o -3 14 0 164.43 177.28 12.98 o -2 14 0 295.71 277.92 15.72 o -1 14 0 25.17 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