#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222738.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_2222738_Fobs loop_ _publ_author_name 'Liang, Wan-Ling' 'Yu, Qing' 'Zhang, Xiu-Qing' 'Qin, Jiang-Ke' 'Liang, Hong' _publ_section_title ; Hexaaquacobalt(II) 5,5'-(propane-1,3-diyldithio)bis(1H-tetrazole-1-acetate) ; _journal_coeditor_code HK2740 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1006 _journal_volume 65 _journal_year 2009 _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 112.957 _cell_angle_gamma 90.000 _cell_length_a 19.4202 _cell_length_b 7.9069 _cell_length_c 13.7356 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hk2740Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080720g in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.49 _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 2414.68 2294.44 53.49 o 4 0 0 64241.54 58742.64 1192.08 o 6 0 0 1060.65 1080.81 35.82 o 8 0 0 25814.11 28373.42 585.34 o 10 0 0 2916.68 3256.76 91.53 o 12 0 0 6175.39 6060.94 154.37 o 14 0 0 7266.29 7166.97 183.13 o 16 0 0 5853.53 6228.27 170.65 o 20 0 0 283.36 269.25 36.65 o 1 1 0 206.84 237.90 4.70 o 3 1 0 306.82 399.97 16.29 o 5 1 0 3933.06 4142.95 60.91 o 7 1 0 2276.43 2039.92 41.86 o 9 1 0 786.41 1015.75 41.85 o 11 1 0 818.71 811.65 27.22 o 13 1 0 173.18 188.14 16.45 o 15 1 0 4026.89 3618.44 115.85 o 17 1 0 85.38 85.58 16.18 o 19 1 0 74.49 48.63 15.86 o 21 1 0 55.74 63.26 18.01 o 0 2 0 48917.24 49822.98 683.11 o 2 2 0 1790.28 1844.32 24.65 o 4 2 0 24095.28 23798.67 458.02 o 6 2 0 39217.81 33161.62 997.84 o 8 2 0 4027.61 3810.25 90.09 o 10 2 0 11597.19 11384.83 122.19 o 12 2 0 1129.17 962.95 31.81 o 14 2 0 269.13 221.18 29.72 o 16 2 0 620.48 581.52 28.44 o 18 2 0 1404.66 1275.42 44.87 o 20 2 0 12.51 8.94 22.10 o 1 3 0 17.63 26.74 4.85 o 3 3 0 7202.20 7365.12 79.41 o 5 3 0 0.11 -3.89 3.60 o 7 3 0 3761.87 3665.80 47.92 o 9 3 0 3620.00 3619.49 50.05 o 11 3 0 269.85 237.46 18.48 o 13 3 0 34.98 24.00 11.68 o 15 3 0 2418.86 2252.65 59.92 o 17 3 0 1645.99 1600.74 75.66 o 19 3 0 23.84 25.91 15.96 o 0 4 0 2018.67 1984.63 48.47 o 2 4 0 12516.70 12793.16 133.95 o 4 4 0 12161.09 12364.35 130.51 o 6 4 0 9915.65 9956.34 108.88 o 8 4 0 7454.76 7383.54 125.62 o 10 4 0 4572.07 4391.65 60.99 o 12 4 0 239.93 229.81 37.66 o 14 4 0 587.30 555.21 22.91 o 16 4 0 1076.57 935.63 85.57 o 18 4 0 165.23 171.89 23.81 o 1 5 0 1843.57 1784.41 29.17 o 3 5 0 41.09 39.77 6.56 o 5 5 0 1193.73 1196.83 26.18 o 7 5 0 801.71 788.30 24.33 o 9 5 0 1851.73 1777.27 43.05 o 11 5 0 31.30 18.63 10.08 o 13 5 0 1715.22 1728.34 78.56 o 15 5 0 664.85 689.35 50.48 o 17 5 0 938.45 967.87 43.12 o 0 6 0 12871.71 13194.97 299.04 o 2 6 0 11675.12 11851.30 147.40 o 4 6 0 5418.70 5437.63 84.53 o 6 6 0 21.65 18.50 8.18 o 8 6 0 511.32 526.47 21.04 o 10 6 0 1409.54 1499.88 38.12 o 12 6 0 82.77 85.76 17.96 o 14 6 0 4147.67 4144.49 210.04 o 16 6 0 338.41 302.13 30.86 o 1 7 0 38.98 26.11 9.53 o 3 7 0 1220.82 1195.96 31.60 o 5 7 0 1.87 -1.81 8.72 o 7 7 0 1039.04 1031.49 32.38 o 9 7 0 0.61 -12.28 11.83 o 11 7 0 881.88 872.04 39.14 o 13 7 0 19.15 22.00 16.09 o 0 8 0 662.21 657.81 42.61 o 2 8 0 699.71 745.91 32.36 o 4 8 0 2736.47 2841.58 126.03 o 6 8 0 1058.59 1078.53 41.87 o 8 8 0 5037.63 5260.49 216.11 o 10 8 0 465.06 547.86 33.04 o 1 9 0 32.70 1.85 12.73 o 3 9 0 195.53 153.43 21.24 o 5 9 0 78.51 103.17 28.75 o -21 1 1 352.82 320.84 29.68 o -19 1 1 1560.65 1628.11 89.59 o -17 1 1 329.04 326.41 21.57 o -15 1 1 5601.28 5471.73 150.98 o -13 1 1 7450.64 7740.56 104.55 o -11 1 1 2736.73 2968.24 52.83 o -9 1 1 11543.52 10900.70 134.24 o -7 1 1 107.52 119.65 15.74 o -5 1 1 105.27 85.07 5.49 o -3 1 1 50117.85 43388.48 788.80 o -1 1 1 5985.17 6219.42 72.72 o 1 1 1 112.06 98.77 4.43 o 3 1 1 13578.88 12984.43 154.12 o 5 1 1 5456.51 5388.12 71.24 o 7 1 1 404.40 335.07 12.44 o 9 1 1 13180.76 13490.52 209.99 o 11 1 1 19.99 16.12 9.46 o 13 1 1 21411.39 21135.29 1025.97 o 15 1 1 1951.90 1844.76 52.07 o 17 1 1 4656.82 4420.88 265.85 o 19 1 1 3090.01 2840.49 102.61 o -20 2 1 54.87 32.01 24.39 o -18 2 1 1346.51 1286.73 66.45 o -16 2 1 2.29 0.24 9.88 o -14 2 1 37.92 51.13 14.07 o -12 2 1 6.53 20.47 6.64 o -10 2 1 1479.28 1400.47 27.12 o -8 2 1 1.36 3.01 3.49 o -6 2 1 213.66 268.23 8.86 o -4 2 1 3917.02 3928.30 39.09 o -2 2 1 16244.51 17208.58 171.24 o 0 2 1 19111.10 18804.10 186.11 o 2 2 1 25320.76 25060.62 246.82 o 4 2 1 1465.65 1402.94 30.41 o 6 2 1 154.91 142.59 11.79 o 8 2 1 99.82 115.28 8.66 o 10 2 1 1380.89 1607.07 34.36 o 12 2 1 2421.07 2313.66 79.92 o 14 2 1 53.48 27.89 13.15 o 16 2 1 857.86 763.87 33.60 o 18 2 1 297.56 218.32 24.27 o 20 2 1 1594.95 1688.94 85.78 o -19 3 1 941.19 882.20 38.63 o -17 3 1 152.40 152.24 20.77 o -15 3 1 1223.96 1148.43 53.97 o -13 3 1 5177.17 5186.01 80.03 o -11 3 1 6748.06 6783.62 81.63 o -9 3 1 16959.34 16399.08 288.49 o -7 3 1 789.10 686.32 15.45 o -5 3 1 781.97 932.00 16.29 o -3 3 1 2079.71 2604.84 32.91 o -1 3 1 3754.23 4286.94 49.21 o 1 3 1 13643.49 13932.43 142.03 o 3 3 1 21015.18 21119.92 211.86 o 5 3 1 7565.62 7490.00 103.41 o 7 3 1 13572.72 13439.83 146.61 o 9 3 1 49.88 14.73 7.66 o 11 3 1 719.01 727.03 51.61 o 13 3 1 1807.33 1825.47 51.99 o 15 3 1 2073.16 2036.10 57.96 o 17 3 1 2552.68 2419.22 98.53 o 19 3 1 3454.98 3266.67 124.30 o -18 4 1 146.94 125.79 21.22 o -16 4 1 2803.95 2907.88 72.68 o -14 4 1 106.87 100.81 17.06 o -12 4 1 1111.83 1027.74 28.49 o -10 4 1 475.72 480.56 19.05 o -8 4 1 2365.82 2306.21 34.85 o -6 4 1 1021.50 908.06 18.01 o -4 4 1 4736.97 4924.76 58.34 o -2 4 1 192.16 153.49 16.38 o 0 4 1 1007.89 1065.28 19.32 o 2 4 1 216.46 220.66 9.30 o 4 4 1 8296.07 8542.10 94.65 o 6 4 1 1839.01 1791.25 29.65 o 8 4 1 1334.59 1392.61 27.36 o 10 4 1 339.24 332.98 14.48 o 12 4 1 1779.61 1717.33 34.80 o 14 4 1 329.94 274.60 20.64 o 16 4 1 8.63 1.24 12.89 o 18 4 1 618.42 645.78 77.12 o -17 5 1 2031.44 2166.42 90.18 o -15 5 1 846.30 794.12 36.36 o -13 5 1 554.85 586.06 57.99 o -11 5 1 3430.71 3396.03 101.45 o -9 5 1 390.56 435.44 18.44 o -7 5 1 1780.29 1905.29 37.74 o -5 5 1 2811.40 2795.56 39.87 o -3 5 1 2442.31 2554.68 49.99 o -1 5 1 6568.54 6866.88 79.55 o 1 5 1 5347.91 5629.52 67.87 o 3 5 1 25.71 22.24 6.08 o 5 5 1 78.38 72.57 8.38 o 7 5 1 999.40 953.66 21.95 o 9 5 1 585.42 530.75 32.75 o 11 5 1 4567.16 4516.76 76.01 o 13 5 1 4618.54 4411.02 96.86 o 15 5 1 2417.89 2377.67 89.73 o 17 5 1 1414.10 1423.95 53.10 o -16 6 1 1243.49 1338.30 51.32 o -14 6 1 43.52 46.43 17.54 o -12 6 1 327.54 339.57 28.21 o -10 6 1 494.72 444.82 27.85 o -8 6 1 1022.13 1045.60 29.22 o -6 6 1 35.08 40.95 9.67 o -4 6 1 297.07 277.98 24.27 o -2 6 1 198.87 214.73 15.53 o 0 6 1 34.98 36.19 7.90 o 2 6 1 683.15 693.41 24.98 o 4 6 1 2312.90 2309.35 37.95 o 6 6 1 2.49 5.92 7.44 o 8 6 1 363.72 330.17 17.39 o 10 6 1 210.90 220.63 18.72 o 12 6 1 494.37 547.39 24.61 o 14 6 1 169.78 209.62 30.66 o -13 7 1 70.61 134.20 22.61 o -11 7 1 750.92 685.17 34.65 o -9 7 1 110.79 118.06 19.45 o -7 7 1 3364.01 3486.34 73.38 o -5 7 1 4721.90 4953.15 111.99 o -3 7 1 611.76 670.76 23.65 o -1 7 1 1426.25 1434.58 34.25 o 1 7 1 29.73 25.37 11.56 o 3 7 1 44.44 33.31 9.95 o 5 7 1 2195.56 2253.38 46.69 o 7 7 1 1232.09 1294.23 35.06 o 9 7 1 2873.17 2772.50 57.08 o 11 7 1 2139.17 2186.33 64.48 o 13 7 1 471.12 440.37 35.74 o -10 8 1 481.07 439.16 29.83 o -8 8 1 155.49 187.89 24.57 o -6 8 1 9.47 -16.14 11.83 o -4 8 1 2.47 -10.69 9.71 o -2 8 1 309.00 269.70 24.15 o 0 8 1 134.55 91.24 17.28 o 2 8 1 612.82 582.16 73.89 o 4 8 1 107.36 89.71 23.83 o 6 8 1 75.39 55.21 16.29 o 8 8 1 270.55 292.13 28.41 o 10 8 1 401.66 453.20 37.69 o -5 9 1 499.67 401.66 39.29 o -3 9 1 21.08 34.64 23.90 o -1 9 1 164.51 220.93 31.91 o 1 9 1 124.42 110.80 42.37 o 3 9 1 311.55 346.01 26.95 o 5 9 1 2584.35 2670.05 70.48 o -22 0 2 3293.80 3413.35 123.26 o -20 0 2 191.28 127.90 29.31 o -18 0 2 12770.13 12554.10 299.87 o -16 0 2 1921.10 2002.25 74.90 o -14 0 2 3829.10 4077.74 114.46 o -12 0 2 13175.38 13364.48 295.44 o -10 0 2 15197.11 18094.28 383.85 o -8 0 2 1603.75 1474.36 46.08 o -6 0 2 23394.49 24722.76 505.10 o -4 0 2 1514.57 1599.22 22.58 o -2 0 2 18.75 30.53 8.18 o 0 0 2 39240.17 30888.97 382.09 o 2 0 2 2200.13 2178.21 39.34 o 4 0 2 8509.91 9451.64 207.03 o 6 0 2 6749.29 7148.47 165.80 o 8 0 2 9.56 -0.28 10.25 o 10 0 2 8668.49 8405.13 201.83 o 12 0 2 386.34 356.97 29.65 o 14 0 2 2873.49 2850.95 96.59 o 16 0 2 2187.53 2036.34 82.04 o 18 0 2 62.43 35.61 21.62 o 20 0 2 187.42 205.02 35.89 o -21 1 2 152.52 99.91 30.97 o -19 1 2 452.23 397.50 37.55 o -17 1 2 380.16 342.28 22.83 o -15 1 2 187.46 207.87 27.89 o -13 1 2 3042.35 3052.40 76.54 o -11 1 2 411.67 410.24 14.09 o -9 1 2 318.71 225.86 9.81 o -7 1 2 27.03 10.04 3.70 o -5 1 2 11849.94 12412.93 125.35 o -3 1 2 5256.65 5264.90 81.41 o -1 1 2 2312.49 2175.70 25.44 o 1 1 2 974.69 1013.44 14.18 o 3 1 2 3050.67 3328.84 47.70 o 5 1 2 646.87 720.38 22.52 o 7 1 2 3530.57 3898.53 64.73 o 9 1 2 2641.86 2887.62 61.49 o 11 1 2 4076.68 4336.96 86.34 o 13 1 2 639.09 639.81 29.06 o 15 1 2 90.28 69.54 15.34 o 17 1 2 23.46 20.69 12.93 o 19 1 2 14.17 7.50 14.00 o -20 2 2 27.04 20.91 13.71 o -18 2 2 4033.89 3798.25 117.72 o -16 2 2 3200.78 3013.73 133.38 o -14 2 2 5918.61 5695.36 113.09 o -12 2 2 16936.10 16341.43 287.11 o -10 2 2 14543.73 15020.07 155.93 o -8 2 2 2029.56 1794.16 22.97 o -6 2 2 5959.23 6118.53 59.79 o -4 2 2 120.89 77.35 15.22 o -2 2 2 2803.10 2863.33 32.99 o 0 2 2 52056.79 49967.59 484.87 o 2 2 2 10.01 11.81 4.69 o 4 2 2 59225.80 51146.86 2639.41 o 6 2 2 3135.38 3167.49 67.28 o 8 2 2 901.59 903.23 24.55 o 10 2 2 2770.75 2700.66 50.19 o 12 2 2 497.10 433.52 24.35 o 14 2 2 1002.34 981.50 37.79 o 16 2 2 1758.66 1575.68 51.70 o 18 2 2 438.98 404.10 30.38 o -21 3 2 45.62 43.69 17.16 o -19 3 2 69.09 70.93 27.92 o -17 3 2 1401.76 1305.76 44.05 o -15 3 2 898.06 875.49 33.75 o -13 3 2 3475.60 3529.95 74.28 o -11 3 2 9792.18 9799.95 96.58 o -9 3 2 214.24 235.34 11.57 o -7 3 2 284.89 303.21 8.30 o -5 3 2 2079.72 1961.56 26.85 o -3 3 2 13781.25 14324.09 145.72 o -1 3 2 505.56 472.26 10.80 o 1 3 2 28.34 23.79 4.51 o 3 3 2 4228.12 4077.34 49.77 o 5 3 2 65.68 73.52 14.78 o 7 3 2 2912.21 2964.39 58.46 o 9 3 2 3546.70 3676.46 127.03 o 11 3 2 2463.70 2445.27 77.26 o 13 3 2 24.73 -7.30 11.54 o 15 3 2 1125.54 1087.50 42.81 o 17 3 2 851.95 887.78 40.46 o -20 4 2 880.34 877.27 40.90 o -18 4 2 2548.91 2704.15 71.76 o -16 4 2 2229.40 2201.08 74.41 o -14 4 2 9189.03 9054.09 157.46 o -12 4 2 2112.06 2052.78 47.14 o -10 4 2 2710.67 2480.71 67.13 o -8 4 2 2220.87 2067.38 38.10 o -6 4 2 2712.80 2469.22 33.84 o -4 4 2 5000.80 5008.13 58.52 o -2 4 2 9581.77 9732.34 120.65 o 0 4 2 12981.68 13558.67 141.42 o 2 4 2 96.15 66.49 6.70 o 4 4 2 6838.88 7016.11 81.07 o 6 4 2 483.16 573.77 35.07 o 8 4 2 552.64 518.35 16.92 o 10 4 2 5557.40 5613.37 75.11 o 12 4 2 92.30 94.56 12.75 o 14 4 2 1762.84 1738.59 43.62 o 16 4 2 115.22 72.12 18.65 o -17 5 2 96.59 105.17 23.42 o -15 5 2 163.51 170.71 22.55 o -13 5 2 416.03 399.06 25.02 o -11 5 2 1491.72 1513.50 46.48 o -9 5 2 352.39 275.13 15.60 o -7 5 2 439.10 427.92 16.99 o -5 5 2 1058.92 1086.99 26.09 o -3 5 2 6805.61 7111.42 81.79 o -1 5 2 809.70 752.46 17.40 o 1 5 2 711.24 730.01 17.54 o 3 5 2 15.51 4.91 5.52 o 5 5 2 420.76 358.70 13.39 o 7 5 2 871.34 879.70 22.16 o 9 5 2 243.19 261.98 15.62 o 11 5 2 268.52 259.71 28.79 o 13 5 2 13.98 28.76 11.82 o 15 5 2 1028.03 995.84 34.51 o -16 6 2 779.34 766.33 38.56 o -14 6 2 2843.32 2715.94 72.76 o -12 6 2 491.93 497.02 34.68 o -10 6 2 1078.86 1070.17 40.20 o -8 6 2 8147.08 8225.96 114.37 o -6 6 2 381.50 350.73 16.75 o -4 6 2 7831.47 8022.78 153.22 o -2 6 2 1995.79 1927.74 38.87 o 0 6 2 508.81 517.89 16.03 o 2 6 2 1880.99 1872.42 32.95 o 4 6 2 305.86 295.11 13.27 o 6 6 2 1412.53 1410.05 34.52 o 8 6 2 2140.50 2120.89 59.57 o 10 6 2 1274.21 1217.70 47.15 o 12 6 2 1749.54 1721.70 58.99 o 14 6 2 603.28 569.55 33.76 o -15 7 2 435.11 437.48 31.28 o -13 7 2 927.32 868.70 49.40 o -11 7 2 54.47 53.77 17.24 o -9 7 2 201.19 166.99 21.75 o -7 7 2 219.63 215.78 23.43 o -5 7 2 859.57 880.71 28.32 o -3 7 2 434.78 421.65 21.35 o -1 7 2 352.21 321.09 18.41 o 1 7 2 654.96 626.35 22.54 o 3 7 2 217.89 203.10 26.64 o 5 7 2 67.97 48.89 11.69 o 7 7 2 80.73 49.39 12.62 o 9 7 2 367.51 340.94 22.41 o 11 7 2 190.15 178.88 32.40 o -10 8 2 3645.15 3797.36 91.91 o -8 8 2 1903.33 1931.25 60.45 o -6 8 2 819.17 808.04 40.88 o -4 8 2 665.59 762.06 34.44 o -2 8 2 36.95 18.69 12.81 o 0 8 2 22.14 0.99 14.27 o 2 8 2 3767.89 3855.30 90.38 o 4 8 2 860.81 804.96 34.88 o 6 8 2 2055.06 1985.75 57.69 o 8 8 2 1520.47 1583.62 99.91 o -5 9 2 8.66 9.08 21.69 o -3 9 2 486.61 430.48 39.70 o -1 9 2 47.99 11.08 14.76 o 1 9 2 874.37 795.73 42.33 o 3 9 2 17.08 -0.80 15.11 o -21 1 3 610.15 541.41 45.94 o -19 1 3 1162.59 1290.24 43.85 o -17 1 3 1743.49 1714.16 48.82 o -15 1 3 9487.56 9447.16 126.36 o -13 1 3 224.10 303.23 13.82 o -11 1 3 2544.34 2307.51 33.07 o -9 1 3 10732.49 10330.71 109.17 o -7 1 3 98.94 77.05 6.97 o -5 1 3 15646.54 15911.62 159.56 o -3 1 3 15249.55 15546.84 172.73 o -1 1 3 36647.65 35337.31 306.70 o 1 1 3 34594.84 33138.09 1020.85 o 3 1 3 31874.53 29899.78 668.83 o 5 1 3 3393.35 3257.90 88.61 o 7 1 3 22417.79 22682.38 305.52 o 9 1 3 159.98 126.57 15.33 o 11 1 3 3452.14 3430.33 106.91 o 13 1 3 4235.83 4247.29 91.45 o 15 1 3 100.60 92.24 17.76 o 17 1 3 2863.19 2888.22 76.93 o 19 1 3 1171.45 1110.34 47.23 o -22 2 3 154.62 159.15 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