#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:59:08 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180812 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014301.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_2014301_Fobs loop_ _publ_author_name 'Srinivasan, Bikshandarkoil R.' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; Bis[(+-)-trans-2-aminocyclohexylammonium] tetrathiomolybdate(VI) and trans-cyclohexane-1,4-diammonium tetrathiomolybdate(VI) ; _journal_coeditor_code AV1276 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m98 _journal_page_last m101 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.736 _cell_angle_gamma 90.000 _cell_length_a 19.2788 _cell_length_b 9.4502 _cell_length_c 11.3308 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7109 _cod_data_source_file av1276Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cis-diaminocyclohexane WS4 bei RT in C2/c (Srini51)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.14 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 43536.05 45693.61 854.25 o 4 0 0 19600.29 19032.08 110.61 o 6 0 0 5568.55 5935.51 194.13 o 8 0 0 730.91 750.81 19.80 o 10 0 0 989.11 950.54 22.19 o 12 0 0 8073.34 8000.90 86.65 o 14 0 0 10807.62 10980.18 210.14 o 16 0 0 9249.03 9432.87 111.47 o 18 0 0 1497.29 1479.49 30.96 o 20 0 0 902.91 842.63 63.03 o 22 0 0 1245.43 1256.62 35.39 o 24 0 0 1206.57 1180.61 40.03 o 1 1 0 4031.35 4090.02 43.85 o 3 1 0 8769.24 8657.47 70.20 o 5 1 0 137.41 110.86 19.92 o 7 1 0 145.45 142.42 8.96 o 9 1 0 1546.10 1425.08 21.71 o 11 1 0 6760.78 6504.94 53.12 o 13 1 0 7007.68 7026.10 60.38 o 15 1 0 450.47 432.76 15.05 o 17 1 0 103.71 103.24 17.79 o 19 1 0 126.01 123.68 18.74 o 21 1 0 63.83 109.12 17.00 o 23 1 0 276.92 288.80 19.85 o 25 1 0 342.61 357.76 22.20 o 0 2 0 46447.09 43347.35 201.14 o 2 2 0 9582.88 9247.03 233.64 o 4 2 0 9850.62 9747.85 167.94 o 6 2 0 16147.06 15930.17 195.02 o 8 2 0 3921.44 4066.76 86.84 o 10 2 0 458.07 569.51 17.45 o 12 2 0 234.34 264.30 16.99 o 14 2 0 1.18 17.56 21.66 o 16 2 0 4381.68 4387.11 82.22 o 18 2 0 4495.95 4469.88 89.85 o 20 2 0 2090.73 2100.55 52.62 o 22 2 0 833.08 783.02 31.48 o 24 2 0 4.13 10.07 53.07 o 1 3 0 1308.31 1736.63 39.10 o 3 3 0 11106.38 10781.00 72.18 o 5 3 0 50350.65 49982.43 295.52 o 7 3 0 18797.13 18440.24 110.75 o 9 3 0 17994.88 16831.79 136.71 o 11 3 0 5834.93 5672.12 74.35 o 13 3 0 2700.43 2610.82 61.64 o 15 3 0 615.84 640.70 23.44 o 17 3 0 2484.12 2536.73 108.20 o 19 3 0 2456.86 2455.96 69.83 o 21 3 0 1584.33 1624.96 35.37 o 23 3 0 337.04 422.39 36.01 o 25 3 0 149.53 148.26 30.11 o 0 4 0 669.02 710.81 22.36 o 2 4 0 327.76 419.57 14.00 o 4 4 0 3574.61 3582.90 211.21 o 6 4 0 1.04 -10.30 27.05 o 8 4 0 5349.79 5497.94 85.78 o 10 4 0 118.21 137.23 16.42 o 12 4 0 26.31 13.07 34.98 o 14 4 0 81.15 141.03 72.28 o 16 4 0 2.98 43.63 24.57 o 18 4 0 98.82 90.65 22.42 o 20 4 0 245.37 207.55 25.71 o 22 4 0 27.62 7.92 56.30 o 24 4 0 39.52 -25.58 59.60 o 1 5 0 3524.41 3168.89 55.56 o 3 5 0 5378.01 5725.57 89.38 o 5 5 0 6216.34 6464.40 137.76 o 7 5 0 913.90 907.97 26.89 o 9 5 0 4847.49 4697.92 137.35 o 11 5 0 6694.13 6654.41 98.85 o 13 5 0 4581.51 4425.84 80.74 o 15 5 0 1652.92 1627.59 36.14 o 17 5 0 159.05 150.93 62.12 o 19 5 0 389.37 327.84 26.67 o 21 5 0 190.03 180.81 27.23 o 23 5 0 300.14 296.54 29.93 o 0 6 0 14751.56 14888.70 163.62 o 2 6 0 11626.57 11549.71 101.24 o 4 6 0 5959.16 5781.72 74.68 o 6 6 0 1941.63 2009.27 85.32 o 8 6 0 6757.82 6675.93 88.14 o 10 6 0 172.80 199.49 32.30 o 12 6 0 1327.06 1287.39 28.62 o 14 6 0 1809.72 1778.64 55.10 o 16 6 0 2413.32 2516.97 53.30 o 18 6 0 1416.65 1434.40 35.22 o 20 6 0 978.66 1008.96 33.64 o 22 6 0 546.20 528.86 32.25 o 1 7 0 17.94 22.86 32.34 o 3 7 0 94.83 112.81 17.32 o 5 7 0 563.35 605.04 20.87 o 7 7 0 0.16 -9.26 35.11 o 9 7 0 198.85 201.57 19.16 o 11 7 0 137.73 155.98 21.27 o 13 7 0 5.64 20.96 41.75 o 15 7 0 21.90 52.79 25.99 o 17 7 0 178.89 159.33 63.66 o 19 7 0 38.72 87.98 32.83 o 21 7 0 13.48 5.85 35.45 o 0 8 0 13045.04 12854.68 184.82 o 2 8 0 9176.12 9417.23 111.49 o 4 8 0 1567.78 1546.59 55.57 o 6 8 0 824.94 825.27 23.53 o 8 8 0 979.60 954.63 48.01 o 10 8 0 778.58 739.75 26.57 o 12 8 0 432.45 450.14 24.53 o 14 8 0 1912.38 1878.39 42.02 o 16 8 0 1337.11 1301.56 58.85 o 18 8 0 820.16 742.21 73.35 o 20 8 0 821.86 816.79 36.45 o 1 9 0 2343.69 2261.81 47.26 o 3 9 0 1774.71 1714.89 56.08 o 5 9 0 694.69 676.94 47.83 o 7 9 0 314.93 315.63 23.56 o 9 9 0 2099.03 2094.02 48.13 o 11 9 0 4330.13 4378.18 304.73 o 13 9 0 3322.20 3515.36 88.96 o 15 9 0 783.50 752.90 42.50 o 17 9 0 192.51 208.68 31.04 o 19 9 0 28.15 47.66 61.58 o 0 10 0 2.10 48.21 25.69 o 2 10 0 372.96 356.29 23.26 o 4 10 0 93.48 135.23 25.34 o 6 10 0 322.65 338.82 31.66 o 8 10 0 19.76 33.96 31.31 o 10 10 0 75.81 129.44 39.85 o 12 10 0 508.99 522.59 30.98 o 14 10 0 12.46 33.33 53.55 o 16 10 0 205.98 232.96 45.44 o 1 11 0 7.20 18.72 46.27 o 3 11 0 1426.39 1433.00 35.18 o 5 11 0 2948.23 3126.90 194.97 o 7 11 0 3699.58 3831.37 135.44 o 9 11 0 1763.30 1857.09 70.16 o 11 11 0 1691.73 1822.01 107.33 o 13 11 0 495.15 489.49 32.13 o 0 12 0 76.91 120.83 38.66 o 2 12 0 27.75 23.64 50.14 o 4 12 0 983.05 1048.72 41.82 o 6 12 0 2370.54 2313.02 72.60 o 8 12 0 1316.26 1327.51 105.06 o 10 12 0 378.63 365.02 30.94 o 1 13 0 86.23 97.18 38.13 o 3 13 0 63.98 69.03 28.93 o 5 13 0 63.61 89.47 28.01 o -25 1 1 530.74 489.68 33.11 o -23 1 1 416.12 425.55 45.83 o -21 1 1 1157.09 1062.93 32.08 o -19 1 1 2353.83 2416.11 49.07 o -17 1 1 3429.07 3429.33 76.67 o -15 1 1 1379.12 1426.36 32.30 o -13 1 1 13822.95 14301.29 118.15 o -11 1 1 4182.59 4245.55 147.31 o -9 1 1 4523.37 4340.30 54.70 o -7 1 1 1926.17 1748.24 36.11 o -5 1 1 9672.77 9468.04 118.85 o -3 1 1 46645.56 46535.79 802.91 o -1 1 1 5885.54 6346.34 127.47 o 1 1 1 10891.56 12332.04 57.29 o 3 1 1 50833.77 53069.99 959.14 o 5 1 1 24639.47 26082.08 419.09 o 7 1 1 2685.89 2367.93 93.91 o 9 1 1 6851.42 6642.68 121.82 o 11 1 1 2546.10 2788.50 118.08 o 13 1 1 2698.27 2777.12 60.19 o 15 1 1 2192.37 2278.95 81.87 o 17 1 1 1274.14 1344.69 31.05 o 19 1 1 1641.95 1666.57 42.08 o 21 1 1 1289.37 1336.15 47.75 o 23 1 1 765.21 784.54 33.55 o 25 1 1 389.62 397.78 46.68 o -26 2 1 645.76 756.79 47.19 o -24 2 1 903.76 992.78 51.72 o -22 2 1 186.97 183.56 37.89 o -20 2 1 109.01 104.45 33.28 o -18 2 1 13.30 -49.83 60.42 o -16 2 1 3772.89 3602.24 105.54 o -14 2 1 3253.79 3136.30 91.88 o -12 2 1 5423.24 5779.08 105.34 o -10 2 1 3909.35 3645.72 78.16 o -8 2 1 18260.46 18714.47 153.86 o -6 2 1 7815.79 7404.05 87.30 o -4 2 1 32879.91 33451.94 183.38 o -2 2 1 11656.51 11364.62 89.86 o 0 2 1 63818.33 63197.80 273.02 o 2 2 1 9676.09 9689.83 87.31 o 4 2 1 157.68 188.17 18.09 o 6 2 1 761.02 1103.81 33.12 o 8 2 1 20046.47 20938.07 172.39 o 10 2 1 18072.73 18201.34 176.79 o 12 2 1 13690.83 13532.53 164.64 o 14 2 1 5921.92 5727.21 120.87 o 16 2 1 382.77 393.32 31.75 o 18 2 1 151.07 177.50 30.38 o 20 2 1 148.74 149.08 34.99 o 22 2 1 436.19 451.26 39.60 o 24 2 1 525.75 655.05 45.74 o -25 3 1 3.78 -86.78 86.78 o -23 3 1 22.36 -41.05 77.57 o -21 3 1 108.40 68.27 75.86 o -19 3 1 895.19 991.95 37.89 o -17 3 1 0.60 36.27 27.22 o -15 3 1 9.42 18.09 25.69 o -13 3 1 3.16 -42.07 49.66 o -11 3 1 444.51 421.50 26.97 o -9 3 1 972.47 979.52 31.41 o -7 3 1 1439.54 1345.42 35.94 o -5 3 1 541.49 499.80 19.46 o -3 3 1 2.35 -33.02 34.56 o -1 3 1 757.02 754.76 22.71 o 1 3 1 1305.40 1315.78 46.28 o 3 3 1 8358.34 9267.41 98.27 o 5 3 1 2489.04 2847.26 61.66 o 7 3 1 237.68 332.05 20.99 o 9 3 1 261.96 293.39 22.53 o 11 3 1 812.12 799.10 28.68 o 13 3 1 115.21 72.53 27.22 o 15 3 1 1122.16 1055.33 39.35 o 17 3 1 283.58 387.09 33.37 o 19 3 1 472.62 534.05 38.06 o 21 3 1 0.36 0.00 33.45 o 23 3 1 39.44 -82.01 82.01 o -24 4 1 1000.13 1052.28 50.27 o -22 4 1 1881.60 1813.49 57.78 o -20 4 1 1081.92 1087.47 47.11 o -18 4 1 621.66 659.51 34.90 o -16 4 1 251.72 228.02 30.21 o -14 4 1 1.64 -52.65 52.65 o -12 4 1 2166.10 2152.14 79.56 o -10 4 1 13141.63 12256.88 151.81 o -8 4 1 70221.42 72556.10 394.15 o -6 4 1 31854.67 30571.85 215.70 o -4 4 1 11032.78 10931.13 116.95 o -2 4 1 4.96 7.51 32.94 o 0 4 1 624.39 691.59 23.47 o 2 4 1 515.23 482.98 19.54 o 4 4 1 3819.16 3518.73 73.55 o 6 4 1 15671.92 15298.28 150.71 o 8 4 1 17182.71 17519.70 173.56 o 10 4 1 5299.99 5239.10 105.58 o 12 4 1 5358.16 5342.27 117.96 o 14 4 1 4153.05 4373.23 112.29 o 16 4 1 5123.57 5134.27 132.28 o 18 4 1 1832.51 1789.63 59.24 o 20 4 1 445.86 424.90 37.98 o 22 4 1 29.83 75.86 75.86 o 24 4 1 41.20 -10.67 85.08 o -23 5 1 204.82 152.32 44.20 o -21 5 1 2490.18 2603.81 91.33 o -19 5 1 1725.56 1677.52 54.63 o -17 5 1 1463.71 1400.78 43.87 o -15 5 1 0.64 -48.21 57.26 o -13 5 1 29.91 16.55 52.57 o -11 5 1 1901.60 1938.68 55.49 o -9 5 1 5099.07 4850.71 100.46 o -7 5 1 3644.82 3562.93 85.40 o -5 5 1 7946.56 8030.57 113.88 o -3 5 1 1.63 -14.93 37.38 o -1 5 1 7.06 28.42 29.95 o 1 5 1 6491.93 6386.27 96.08 o 3 5 1 17847.87 18201.66 165.61 o 5 5 1 26310.82 27176.26 217.40 o 7 5 1 4123.79 4005.92 90.28 o 9 5 1 150.89 180.74 24.06 o 11 5 1 305.81 350.48 27.22 o 13 5 1 22.64 -12.12 57.60 o 15 5 1 750.19 737.27 39.43 o 17 5 1 3034.94 2977.58 80.42 o 19 5 1 1596.24 1631.05 53.09 o 21 5 1 187.47 241.33 36.44 o 23 5 1 147.71 202.07 41.05 o -22 6 1 62.95 152.32 39.59 o -20 6 1 69.21 83.54 34.90 o -18 6 1 8.78 -7.59 69.72 o -16 6 1 146.70 114.77 31.74 o -14 6 1 784.31 811.87 37.64 o -12 6 1 250.40 254.05 27.05 o -10 6 1 1574.21 1645.17 54.03 o -8 6 1 1203.08 1648.07 49.50 o -6 6 1 5113.00 5031.66 103.53 o -4 6 1 2215.64 2104.04 73.51 o -2 6 1 4832.10 4600.32 93.20 o 0 6 1 506.40 509.92 23.30 o 2 6 1 234.11 207.20 20.99 o 4 6 1 3367.62 3610.27 87.10 o 6 6 1 11.53 10.50 21.08 o 8 6 1 3109.15 3177.75 91.96 o 10 6 1 7721.73 7716.58 142.27 o 12 6 1 4228.50 4130.08 117.92 o 14 6 1 633.11 689.04 36.27 o 16 6 1 0.86 -66.56 66.56 o 18 6 1 147.06 236.46 37.89 o 20 6 1 0.13 56.23 79.02 o 22 6 1 36.41 56.32 77.57 o -21 7 1 375.66 384.27 44.03 o -19 7 1 1000.70 940.74 48.56 o -17 7 1 2813.96 2854.85 87.93 o -15 7 1 5505.26 5458.27 143.64 o -13 7 1 5621.41 5702.21 143.31 o -11 7 1 2948.25 2693.26 70.77 o -9 7 1 106.70 126.29 27.05 o -7 7 1 828.41 763.58 33.03 o -5 7 1 5582.09 5536.71 114.38 o -3 7 1 13338.38 13081.45 169.39 o -1 7 1 20000.05 19484.51 204.66 o 1 7 1 14018.43 13878.31 170.45 o 3 7 1 6705.40 6695.22 123.04 o 5 7 1 2545.13 2583.63 88.70 o 7 7 1 1185.11 1159.91 42.16 o 9 7 1 2920.11 2911.84 99.46 o 11 7 1 5332.52 5804.41 135.62 o 13 7 1 2565.23 2555.90 75.38 o 15 7 1 389.64 389.56 37.72 o 17 7 1 294.95 357.13 37.80 o 19 7 1 418.35 346.13 42.50 o 21 7 1 824.31 846.92 51.80 o -20 8 1 1.46 15.19 84.99 o -18 8 1 153.70 63.74 86.53 o -16 8 1 1437.01 1480.12 54.62 o -14 8 1 1957.24 1848.20 60.52 o -12 8 1 1948.04 1825.01 55.91 o -10 8 1 21.46 -51.29 60.33 o -8 8 1 141.08 18.09 58.80 o -6 8 1 242.89 193.29 28.67 o -4 8 1 1825.93 1692.76 51.47 o -2 8 1 3652.30 3653.78 103.92 o 0 8 1 4963.59 4804.45 115.38 o 2 8 1 701.56 644.42 31.75 o 4 8 1 24.68 -23.98 54.02 o 6 8 1 12.25 -15.02 54.02 o 8 8 1 509.16 594.90 33.03 o 10 8 1 738.00 820.99 36.10 o 12 8 1 1504.97 1465.04 46.69 o 14 8 1 446.70 438.89 39.17 o 16 8 1 115.34 122.45 34.73 o 18 8 1 2.62 -9.13 81.83 o 20 8 1 212.29 200.88 42.58 o -19 9 1 550.11 435.99 47.11 o -17 9 1 315.98 305.25 42.50 o -15 9 1 229.54 174.60 39.42 o -13 9 1 406.66 279.14 40.96 o -11 9 1 1192.42 1162.76 45.49 o -9 9 1 378.35 453.06 34.82 o -7 9 1 277.36 321.21 33.37 o -5 9 1 522.69 458.36 34.90 o -3 9 1 728.18 677.96 33.62 o -1 9 1 254.89 238.09 27.99 o 1 9 1 2224.37 2187.07 65.05 o 3 9 1 4522.12 4682.48 128.43 o 5 9 1 3472.80 3570.99 112.78 o 7 9 1 1670.13 1741.89 57.10 o 9 9 1 130.01 157.87 33.11 o 11 9 1 64.47 85.76 34.65 o 13 9 1 18.68 -37.72 70.83 o 15 9 1 349.46 318.90 40.79 o 17 9 1 803.47 785.05 50.01 o -16 10 1 458.23 451.86 45.66 o -14 10 1 581.29 517.07 47.11 o -12 10 1 725.02 696.21 44.12 o -10 10 1 3523.82 3483.70 89.73 o -8 10 1 5035.11 5073.00 150.63 o -6 10 1 4177.07 4110.90 129.44 o -4 10 1 667.91 629.22 36.61 o -2 10 1 776.44 700.57 40.20 o 0 10 1 1534.81 1452.77 44.98 o 2 10 1 1203.64 1178.82 42.76 o 4 10 1 2677.30 2842.99 75.63 o 6 10 1 2825.89 2895.52 82.89 o 8 10 1 2313.20 2423.86 75.29 o 10 10 1 873.47 916.06 46.68 o 12 10 1 498.84 553.76 40.71 o 14 10 1 1063.05 1077.98 52.91 o 16 10 1 1049.06 1018.31 57.61 o -13 11 1 75.51 -85.16 85.16 o -11 11 1 5.64 -89.77 89.77 o -9 11 1 255.25 255.66 41.13 o -7 11 1 279.94 289.54 38.06 o -5 11 1 118.97 108.46 38.23 o -3 11 1 167.67 61.61 36.95 o -1 11 1 30.17 -25.26 67.84 o 1 11 1 96.18 143.19 29.87 o 3 11 1 276.37 284.08 33.45 o 5 11 1 104.57 125.61 33.28 o 7 11 1 214.94 226.14 39.17 o 9 11 1 290.15 200.45 40.71 o 11 11 1 64.04 -39.25 87.47 o 13 11 1 1.62 30.21 36.27 o -10 12 1 657.45 606.08 45.66 o -8 12 1 1257.91 1250.06 59.49 o -6 12 1 1497.39 1364.80 58.04 o -4 12 1 411.43 367.38 43.01 o -2 12 1 778.42 846.33 42.24 o 0 12 1 417.66 435.82 38.57 o 2 12 1 385.07 369.25 36.95 o 4 12 1 92.62 84.74 37.80 o 6 12 1 421.27 381.29 43.86 o 8 12 1 747.48 798.96 49.84 o 10 12 1 724.93 802.96 52.83 o -5 13 1 668.32 612.82 47.62 o -3 13 1 981.31 955.24 52.83 o -1 13 1 714.25 798.35 49.33 o 1 13 1 942.02 1044.76 54.11 o 3 13 1 1772.39 1959.22 68.71 o -26 0 2 331.27 403.38 45.48 o -24 0 2 50.49 13.65 72.70 o -22 0 2 3.90 19.63 68.01 o -20 0 2 837.67 730.79 37.72 o -18 0 2 3138.85 2861.27 73.94 o -16 0 2 37038.06 37585.46 315.31 o -14 0 2 17004.42 17220.87 190.34 o -12 0 2 5972.14 6196.15 103.99 o -10 0 2 9.30 -37.72 37.72 o -8 0 2 459.87 470.17 21.17 o -6 0 2 181.60 195.68 19.71 o -4 0 2 22339.73 23164.32 135.30 o -2 0 2 19687.72 21447.35 117.71 o 0 0 2 97429.86 91459.77 412.43 o 2 0 2 9592.80 8671.86 78.95 o 4 0 2 17027.86 16805.53 126.37 o 6 0 2 26208.87 25558.82 177.60 o 8 0 2 40134.21 42512.25 263.38 o 10 0 2 12054.15 11536.78 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