#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211477.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_2211477_Fobs loop_ _publ_author_name 'Srinivasan, Bikshandarkoil R.' 'Naik, Ashish R.' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; trans-Cyclohexane-1,4-diammonium tetrathiotungstate(VI) ; _journal_coeditor_code IS2106 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3491 _journal_page_last m3493 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.672 _cell_angle_beta 92.673 _cell_angle_gamma 106.228 _cell_length_a 7.0354 _cell_length_b 9.6783 _cell_length_c 10.5523 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7101 _[local]_cod_data_source_file is2106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1,4-diammonium-cyclohexane-Tetrathiotungstate bei RT in P-1 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.08 _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 1 0 0 13.46 14.44 37.45 o 2 0 0 10846.38 10615.94 139.57 o 3 0 0 347.62 422.69 27.29 o 4 0 0 9056.32 8653.28 180.06 o 5 0 0 430.77 429.36 32.25 o 6 0 0 3303.07 3159.37 101.92 o 7 0 0 30.40 75.32 37.94 o 8 0 0 1414.77 1395.43 60.45 o 9 0 0 26.79 36.08 54.67 o -9 1 0 51.09 122.71 140.16 o -8 1 0 1911.22 1967.46 72.87 o -7 1 0 42.93 60.26 36.37 o -6 1 0 1605.77 1711.76 59.15 o -5 1 0 613.77 642.59 39.15 o -4 1 0 18227.17 17946.37 240.19 o -3 1 0 1095.14 1029.89 34.64 o -2 1 0 25534.40 25918.21 206.36 o -1 1 0 1601.81 1692.80 51.34 o 0 1 0 22196.96 22011.65 417.71 o 1 1 0 1549.68 1740.05 53.66 o 2 1 0 4153.30 4330.99 106.34 o 3 1 0 2758.28 2783.54 72.61 o 4 1 0 6052.59 6074.80 157.22 o 5 1 0 1504.25 1437.91 52.45 o 6 1 0 4149.76 3978.09 119.44 o 7 1 0 3.60 26.57 106.20 o 8 1 0 724.76 699.87 47.91 o 9 1 0 9.22 19.15 152.02 o -9 2 0 224.34 271.98 51.04 o -8 2 0 2600.20 2555.97 71.14 o -7 2 0 1125.82 1135.31 47.29 o -6 2 0 1678.56 1676.46 48.53 o -5 2 0 2691.58 2762.30 84.64 o -4 2 0 18142.43 18020.55 235.74 o -3 2 0 6142.06 6143.46 128.07 o -2 2 0 10297.30 10083.45 135.39 o -1 2 0 5106.33 5034.35 89.80 o 0 2 0 9683.52 10170.39 129.18 o 1 2 0 10662.41 11054.45 151.37 o 2 2 0 10715.56 10897.14 181.40 o 3 2 0 4144.95 4169.88 99.15 o 4 2 0 2483.76 2713.64 90.91 o 5 2 0 331.25 368.25 39.67 o 6 2 0 4346.01 4247.53 131.92 o 7 2 0 77.09 28.76 129.96 o 8 2 0 451.93 409.75 51.30 o -9 3 0 605.57 552.85 50.36 o -8 3 0 1463.40 1502.06 55.88 o -7 3 0 1881.42 1832.63 58.82 o -6 3 0 1625.31 1647.74 48.17 o -5 3 0 4731.60 4692.31 154.90 o -4 3 0 6807.85 6699.22 152.18 o -3 3 0 7549.68 7638.42 144.08 o -2 3 0 4077.10 4217.53 100.85 o -1 3 0 7631.98 7299.26 120.55 o 0 3 0 96.03 136.71 17.19 o 1 3 0 17553.35 18366.22 209.89 o 2 3 0 6925.48 7432.39 163.55 o 3 3 0 1588.78 1773.45 60.10 o 4 3 0 1891.24 2061.05 63.59 o 5 3 0 568.19 592.43 48.14 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5 0 232.19 285.67 38.99 o 5 5 0 2020.14 1956.84 62.09 o 6 5 0 327.37 253.91 54.38 o 7 5 0 1630.69 1522.22 83.59 o -9 6 0 1242.05 1347.72 68.85 o -8 6 0 441.27 488.51 44.51 o -7 6 0 2183.34 2268.56 63.13 o -6 6 0 25.35 -65.52 98.30 o -5 6 0 5974.87 5741.74 188.49 o -4 6 0 580.20 540.96 32.81 o -3 6 0 5871.04 6030.46 164.11 o -2 6 0 303.65 333.84 27.68 o -1 6 0 5611.54 5148.63 153.98 o 0 6 0 44.79 -3.60 55.80 o 1 6 0 2696.52 2832.16 92.32 o 2 6 0 99.64 -19.84 99.83 o 3 6 0 7038.21 7278.05 227.67 o 4 6 0 661.41 717.52 57.19 o 5 6 0 2293.89 2333.92 84.31 o 6 6 0 44.48 138.20 39.77 o -9 7 0 695.95 679.15 53.76 o -8 7 0 498.43 495.04 46.14 o -7 7 0 1403.36 1423.53 53.95 o -6 7 0 312.77 424.75 35.49 o -5 7 0 4478.65 4250.66 114.60 o -4 7 0 258.52 260.67 37.25 o -3 7 0 1457.43 1516.34 43.36 o -2 7 0 475.63 416.94 33.23 o -1 7 0 5702.16 5405.61 169.40 o 0 7 0 196.79 213.63 25.38 o 1 7 0 5119.91 5180.26 130.03 o 2 7 0 188.81 162.02 34.70 o 3 7 0 3845.10 3812.38 121.76 o 4 7 0 39.98 -47.35 142.64 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175.32 43.95 o -4 10 0 1627.50 1595.16 55.03 o -3 10 0 1973.61 1873.35 67.38 o -2 10 0 1242.96 1207.17 53.43 o -1 10 0 540.52 635.23 41.63 o 0 10 0 1191.99 1227.00 41.19 o 1 10 0 601.96 612.39 46.89 o 2 10 0 1267.78 1238.67 69.57 o 3 10 0 281.37 212.31 58.10 o -7 11 0 52.01 128.92 147.41 o -6 11 0 1235.11 1265.37 69.57 o -5 11 0 44.71 81.66 114.86 o -4 11 0 1263.48 1295.37 62.28 o -3 11 0 442.65 447.82 46.14 o -2 11 0 1061.85 988.75 61.89 o -1 11 0 7.34 0.00 127.54 o 0 11 0 2167.45 2084.98 89.73 o 1 11 0 291.85 286.82 53.63 o 2 11 0 1055.53 1083.65 59.08 o -6 12 0 749.33 709.48 57.78 o -5 12 0 8.89 55.13 146.82 o -4 12 0 1322.46 1304.19 70.65 o -3 12 0 48.21 17.61 140.42 o -2 12 0 1125.66 1148.48 53.23 o -1 12 0 5.73 109.51 127.94 o 0 12 0 1426.50 1440.86 53.90 o 2 -13 1 1.58 58.76 39.18 o 3 -13 1 1412.32 1375.76 77.28 o 4 -13 1 67.97 58.00 154.67 o -1 -12 1 1705.39 1656.07 78.89 o 0 -12 1 36.37 27.99 104.78 o 1 -12 1 773.12 639.61 53.49 o 2 -12 1 55.49 0.00 137.35 o 3 -12 1 1054.49 1078.42 51.57 o 4 -12 1 222.98 51.83 154.96 o 5 -12 1 601.00 592.16 53.79 o 6 -12 1 28.92 37.78 131.92 o -2 -11 1 580.76 614.97 57.38 o -1 -11 1 1707.55 1761.39 69.51 o 0 -11 1 380.98 406.54 56.65 o 1 -11 1 604.74 574.55 46.66 o 2 -11 1 478.18 525.86 45.13 o 3 -11 1 1439.96 1397.62 60.29 o 4 -11 1 572.05 564.16 45.68 o 5 -11 1 1472.33 1508.27 64.11 o 6 -11 1 7.87 -85.19 135.94 o 7 -11 1 645.91 780.95 54.61 o -3 -10 1 388.19 302.34 56.50 o -2 -10 1 640.89 750.36 50.91 o -1 -10 1 919.68 948.59 45.78 o 0 -10 1 1174.09 1176.56 71.39 o 1 -10 1 589.84 617.91 40.42 o 2 -10 1 924.73 1016.85 52.22 o 3 -10 1 905.05 814.02 52.42 o 4 -10 1 1244.67 1277.66 53.82 o 5 -10 1 1951.26 1948.97 71.63 o 6 -10 1 82.24 107.94 46.34 o 7 -10 1 437.83 399.82 50.10 o 8 -10 1 312.97 258.09 55.13 o -4 -9 1 1150.65 1016.16 76.92 o -3 -9 1 293.54 135.39 135.39 o -2 -9 1 984.49 1081.06 60.10 o -1 -9 1 108.99 79.93 40.26 o 0 -9 1 4024.84 4025.73 164.14 o 1 -9 1 1467.72 1464.77 57.71 o 2 -9 1 1332.19 1347.72 56.01 o 3 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