#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:30:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181059 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/39/2213963.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_2213963_Fobs loop_ _publ_author_name 'Zhang, Shu-Fang' 'Yang, Xiao-Gang' 'Liu, Zhi' 'Li, Wei-Hua' 'Hou, Bao-Rong' _publ_section_title ; Bis(2,3,5-triphenyltetrazolium) tetrachloridocadmate(II) ; _journal_coeditor_code SJ2289 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1583 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.735 _cell_angle_gamma 90.000 _cell_length_a 12.2070 _cell_length_b 15.2538 _cell_length_c 20.1323 _exptl_crystal_F_000 1720.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file sj2289Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 356.59 _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+1/2' '-x, -y, -z' 'x, -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 18438.52 17076.43 177.34 o 3 0 0 37780.74 36507.21 391.41 o 4 0 0 2789.51 2753.37 119.28 o 5 0 0 38999.74 36749.38 354.85 o 6 0 0 482.47 405.28 13.42 o 7 0 0 12781.58 12536.00 111.26 o 8 0 0 7165.69 7355.10 69.26 o 9 0 0 4873.07 4957.28 58.73 o 10 0 0 6589.19 6437.37 75.46 o 11 0 0 2889.18 3078.73 80.06 o 12 0 0 1548.83 1643.04 50.28 o 13 0 0 375.07 370.92 57.35 o 14 0 0 1598.55 1576.13 54.47 o 15 0 0 684.12 609.61 43.60 o 2 1 0 77411.10 69214.88 609.07 o 3 1 0 14734.56 14461.80 133.93 o 4 1 0 42918.68 40280.34 281.79 o 5 1 0 10323.12 10546.59 70.50 o 6 1 0 25550.58 26826.17 176.78 o 7 1 0 120.57 119.73 8.46 o 8 1 0 14528.88 15338.00 100.30 o 9 1 0 4005.66 3869.40 32.81 o 10 1 0 180.14 159.54 15.83 o 11 1 0 5282.55 5474.12 52.26 o 12 1 0 3764.84 3676.65 49.58 o 13 1 0 1092.43 1056.53 23.44 o 14 1 0 845.95 810.63 53.81 o 15 1 0 3519.27 3344.04 58.61 o 1 2 0 94.19 133.06 4.85 o 2 2 0 11115.05 10623.24 104.52 o 3 2 0 10564.32 10547.79 80.39 o 4 2 0 517.80 430.05 11.43 o 5 2 0 22321.12 23357.20 174.09 o 6 2 0 2228.13 2111.75 29.00 o 7 2 0 4170.35 3718.45 35.49 o 8 2 0 1927.14 2095.88 24.97 o 9 2 0 1263.18 1221.63 20.72 o 10 2 0 4222.62 4356.96 47.22 o 11 2 0 1582.98 1720.79 26.47 o 12 2 0 179.42 185.58 16.98 o 13 2 0 864.47 871.78 55.56 o 14 2 0 704.69 768.02 17.40 o 15 2 0 22.76 -10.94 35.42 o 1 3 0 11726.44 11469.08 78.71 o 2 3 0 29619.81 27789.16 148.04 o 3 3 0 9451.69 10590.51 59.16 o 4 3 0 6037.16 6128.48 50.09 o 5 3 0 15135.54 15491.99 96.05 o 6 3 0 22088.90 23559.96 157.12 o 7 3 0 2053.78 1875.45 23.92 o 8 3 0 2783.82 2823.24 24.87 o 9 3 0 2946.23 2910.25 30.14 o 10 3 0 2044.63 1850.82 23.72 o 11 3 0 1994.46 2008.63 25.60 o 12 3 0 3463.72 3428.86 33.00 o 13 3 0 647.82 670.48 31.82 o 14 3 0 711.40 677.56 18.46 o 15 3 0 2971.12 2898.21 53.30 o 0 4 0 127157.06 114473.65 1483.03 o 1 4 0 1116.35 1245.12 18.05 o 2 4 0 28283.19 27541.91 152.23 o 3 4 0 3204.15 2812.44 22.22 o 4 4 0 184.84 245.48 17.10 o 5 4 0 2175.22 1907.80 25.25 o 6 4 0 592.42 492.10 9.45 o 7 4 0 19848.31 21207.80 129.72 o 8 4 0 2999.93 3209.17 28.18 o 9 4 0 5440.22 5434.71 39.81 o 10 4 0 1339.53 1404.12 24.47 o 11 4 0 387.77 415.60 16.85 o 12 4 0 957.65 981.32 31.97 o 13 4 0 161.41 167.76 16.76 o 14 4 0 1860.21 1851.58 52.14 o 15 4 0 303.12 270.42 20.58 o 1 5 0 23138.32 22635.84 173.03 o 2 5 0 6982.03 7085.82 40.91 o 3 5 0 613.48 501.32 10.28 o 4 5 0 39328.04 39825.42 255.99 o 5 5 0 8134.54 8168.40 145.00 o 6 5 0 20884.12 21721.42 151.64 o 7 5 0 4.03 10.99 6.38 o 8 5 0 6435.33 6141.92 42.74 o 9 5 0 1534.41 1467.41 23.29 o 10 5 0 759.39 739.16 15.08 o 11 5 0 5933.29 5854.31 42.48 o 12 5 0 390.39 396.69 15.21 o 13 5 0 2295.22 2292.74 26.24 o 14 5 0 82.82 80.87 19.32 o 15 5 0 1221.78 1191.23 36.50 o 0 6 0 30168.41 31108.87 328.63 o 1 6 0 78.57 35.25 8.92 o 2 6 0 23210.70 23390.58 218.78 o 3 6 0 5305.26 5525.38 31.76 o 4 6 0 10223.68 10380.24 55.48 o 5 6 0 11739.64 11713.75 70.35 o 6 6 0 2489.47 2560.40 25.44 o 7 6 0 14219.08 14062.00 88.85 o 8 6 0 4915.38 4959.16 46.26 o 9 6 0 5078.15 5254.52 40.98 o 10 6 0 2705.01 2688.58 25.00 o 11 6 0 1526.16 1566.73 19.47 o 12 6 0 810.81 924.06 15.97 o 13 6 0 133.10 98.58 11.40 o 14 6 0 1862.37 1792.97 29.41 o 15 6 0 500.16 548.31 24.41 o 1 7 0 5062.34 4964.91 35.13 o 2 7 0 2813.01 2825.02 24.36 o 3 7 0 13566.68 13744.83 76.31 o 4 7 0 5518.96 5522.86 35.79 o 5 7 0 2760.62 2676.82 34.46 o 6 7 0 4096.73 4114.42 30.40 o 7 7 0 1131.22 1144.79 27.50 o 8 7 0 9873.07 9756.04 65.10 o 9 7 0 2369.23 2341.63 25.78 o 10 7 0 1553.97 1612.51 19.78 o 11 7 0 4196.13 4082.52 33.05 o 12 7 0 345.73 360.19 12.24 o 13 7 0 1788.05 1888.74 23.52 o 14 7 0 224.06 192.42 31.51 o 0 8 0 1010.66 1054.64 30.41 o 1 8 0 1945.01 2192.41 22.27 o 2 8 0 1556.34 1473.20 18.45 o 3 8 0 3270.08 3655.16 32.55 o 4 8 0 5820.95 5744.65 36.62 o 5 8 0 550.37 552.86 12.53 o 6 8 0 1073.20 1035.29 26.46 o 7 8 0 1681.64 1727.35 25.60 o 8 8 0 29.02 44.81 8.32 o 9 8 0 5953.63 5880.98 42.32 o 10 8 0 87.92 108.24 10.50 o 11 8 0 1400.29 1484.14 23.38 o 12 8 0 1805.80 1785.78 25.08 o 13 8 0 66.92 48.40 11.64 o 14 8 0 2250.88 2352.70 36.76 o 1 9 0 487.36 529.03 14.38 o 2 9 0 2.58 8.61 9.57 o 3 9 0 6861.96 6601.62 47.11 o 4 9 0 14.94 17.40 10.82 o 5 9 0 2592.12 2636.73 24.76 o 6 9 0 1015.01 962.23 15.75 o 7 9 0 411.76 453.98 13.49 o 8 9 0 4522.97 4560.71 47.26 o 9 9 0 0.10 6.59 9.95 o 10 9 0 2152.55 2147.16 25.22 o 11 9 0 393.92 446.85 12.49 o 12 9 0 439.01 464.49 13.80 o 13 9 0 3774.49 3726.33 37.22 o 14 9 0 77.66 35.52 19.33 o 0 10 0 33.43 63.65 13.57 o 1 10 0 4768.64 5112.79 43.31 o 2 10 0 1388.11 1330.56 22.12 o 3 10 0 171.46 177.73 18.55 o 4 10 0 5388.43 5246.64 42.12 o 5 10 0 1774.41 1762.73 35.14 o 6 10 0 107.35 129.30 9.68 o 7 10 0 2957.47 2937.33 29.05 o 8 10 0 546.41 565.26 25.51 o 9 10 0 7861.02 7719.81 59.08 o 10 10 0 528.70 522.65 24.50 o 11 10 0 278.37 326.53 14.46 o 12 10 0 1526.99 1583.56 22.57 o 13 10 0 48.06 39.55 10.09 o 1 11 0 7.90 28.71 14.29 o 2 11 0 1823.61 1933.31 26.81 o 3 11 0 7364.47 7441.66 61.93 o 4 11 0 2535.43 2387.82 27.76 o 5 11 0 18.93 11.64 11.77 o 6 11 0 3.74 10.07 8.18 o 7 11 0 142.18 132.52 11.45 o 8 11 0 3531.20 3412.73 39.99 o 9 11 0 684.12 658.42 20.92 o 10 11 0 2123.12 2071.71 24.46 o 11 11 0 1482.28 1452.12 19.37 o 12 11 0 18.67 2.59 7.98 o 13 11 0 2128.98 2213.74 32.21 o 0 12 0 42.08 19.74 18.40 o 1 12 0 338.30 441.78 18.65 o 2 12 0 778.93 737.04 19.53 o 3 12 0 920.30 925.83 26.81 o 4 12 0 1300.09 1189.95 27.91 o 5 12 0 544.75 555.13 16.69 o 6 12 0 0.24 23.27 10.96 o 7 12 0 146.97 181.49 16.71 o 8 12 0 13.19 19.97 9.41 o 9 12 0 524.35 582.50 20.41 o 10 12 0 1.37 6.10 7.99 o 11 12 0 363.47 350.91 14.80 o 12 12 0 1982.26 2035.45 33.17 o 1 13 0 1021.24 1110.09 21.26 o 2 13 0 242.15 269.70 16.31 o 3 13 0 6162.18 6022.08 54.33 o 4 13 0 72.82 67.74 13.65 o 5 13 0 71.45 73.71 12.86 o 6 13 0 145.01 198.11 16.04 o 7 13 0 620.96 630.30 19.71 o 8 13 0 435.66 457.41 20.64 o 9 13 0 1.89 -11.22 21.66 o 10 13 0 1079.93 1028.63 19.84 o 11 13 0 29.30 28.41 10.09 o 0 14 0 5694.79 5744.05 69.02 o 1 14 0 500.78 495.42 16.63 o 2 14 0 650.42 623.66 19.60 o 3 14 0 58.00 108.16 21.52 o 4 14 0 236.61 234.81 16.82 o 5 14 0 23.26 19.59 11.20 o 6 14 0 277.11 230.59 15.26 o 7 14 0 117.45 56.32 15.79 o 8 14 0 224.31 261.30 22.33 o 9 14 0 545.94 561.04 27.96 o 10 14 0 432.26 456.40 28.86 o 11 14 0 86.03 71.40 16.50 o 1 15 0 804.57 760.17 22.11 o 2 15 0 1844.64 1813.81 29.94 o 3 15 0 62.39 56.94 13.10 o 4 15 0 94.97 103.01 14.71 o 5 15 0 0.60 -2.62 10.70 o 6 15 0 171.54 179.41 17.23 o 7 15 0 178.16 159.21 15.78 o 8 15 0 118.14 133.16 16.85 o 9 15 0 999.10 1018.99 37.04 o 10 15 0 64.14 30.68 37.79 o 0 16 0 1074.31 1104.46 33.62 o 1 16 0 109.00 102.05 14.40 o 2 16 0 489.76 489.06 18.56 o 3 16 0 257.36 216.54 16.08 o 4 16 0 844.06 857.17 21.38 o 5 16 0 124.78 111.13 13.95 o 6 16 0 479.59 521.91 18.28 o 7 16 0 724.03 689.10 21.34 o 8 16 0 16.27 19.21 16.21 o 9 16 0 0.19 -4.71 18.15 o 1 17 0 315.44 306.44 16.47 o 2 17 0 14.45 15.59 12.08 o 3 17 0 648.21 619.37 18.84 o 4 17 0 460.01 470.47 20.66 o 5 17 0 680.35 694.03 21.65 o 6 17 0 218.71 247.49 17.77 o 7 17 0 607.96 697.16 20.54 o 8 17 0 289.56 285.70 23.56 o 0 18 0 702.34 649.83 40.67 o 1 18 0 332.93 345.24 18.62 o 2 18 0 191.59 159.58 15.32 o 3 18 0 4.74 23.92 12.69 o 4 18 0 93.49 83.63 14.04 o 5 18 0 738.77 769.51 26.69 o 6 18 0 234.39 227.27 22.29 o 1 19 0 51.33 58.35 17.06 o 2 19 0 78.84 97.12 21.64 o 3 19 0 123.75 90.01 15.36 o 4 19 0 170.73 164.30 17.03 o -15 1 1 889.25 640.64 73.58 o -14 1 1 33.78 25.55 18.36 o -13 1 1 669.21 737.72 34.76 o -12 1 1 94.79 88.51 13.85 o -11 1 1 84.53 100.35 13.66 o -10 1 1 652.84 611.05 21.14 o -9 1 1 1.54 -2.97 9.42 o -8 1 1 5518.28 5476.08 40.86 o -7 1 1 143.88 170.36 8.57 o -6 1 1 1032.07 989.04 13.13 o -5 1 1 2602.52 2659.57 22.10 o -4 1 1 739.96 848.05 12.72 o -3 1 1 73922.10 68769.35 619.78 o -2 1 1 10.32 16.84 8.33 o 2 1 1 83.09 133.50 9.03 o 3 1 1 2292.59 2243.63 16.76 o 4 1 1 11621.45 11610.21 156.89 o 5 1 1 545.01 557.77 10.18 o 6 1 1 217.33 203.22 8.55 o 7 1 1 1516.32 1643.06 17.33 o 8 1 1 1.41 7.13 6.41 o 9 1 1 615.03 592.87 13.70 o 10 1 1 424.80 461.84 17.12 o 11 1 1 2115.11 2204.07 28.80 o 12 1 1 534.58 547.59 25.59 o 13 1 1 0.09 8.39 12.03 o 14 1 1 58.65 45.49 18.19 o 15 1 1 1121.57 1403.27 473.97 o -15 2 1 72.08 93.07 22.55 o -14 2 1 956.71 934.34 20.40 o -13 2 1 77.93 64.87 12.63 o -12 2 1 1001.56 1005.60 23.30 o -11 2 1 1599.58 1569.58 29.34 o -10 2 1 107.28 126.23 15.96 o -9 2 1 35.54 55.67 11.40 o -8 2 1 5.65 14.43 10.01 o -7 2 1 8665.06 8969.97 67.97 o -6 2 1 2332.40 2356.31 30.64 o -5 2 1 6184.42 6310.87 53.81 o -4 2 1 11696.15 12146.75 87.57 o -3 2 1 1800.65 1765.94 20.50 o -2 2 1 1736.49 1761.56 13.04 o -1 2 1 96.75 114.05 4.57 o 1 2 1 2622.03 2495.98 13.44 o 2 2 1 8328.29 8332.82 45.22 o 3 2 1 15.84 14.07 5.99 o 4 2 1 5510.64 5546.91 37.73 o 5 2 1 2213.92 2340.50 21.87 o 6 2 1 101.66 61.48 10.51 o 7 2 1 301.15 343.68 11.67 o 8 2 1 570.80 577.85 20.69 o 9 2 1 3526.77 3556.83 38.64 o 10 2 1 2467.52 2512.92 30.38 o 11 2 1 210.41 199.33 17.42 o 12 2 1 59.76 59.91 12.48 o 13 2 1 525.62 610.13 30.41 o 14 2 1 36.53 33.85 12.52 o 15 2 1 42.75 42.05 14.15 o -15 3 1 83.46 59.37 15.69 o -14 3 1 16.58 9.88 9.71 o -13 3 1 2219.63 2161.08 36.93 o -12 3 1 956.00 926.91 23.40 o -11 3 1 165.53 166.44 11.18 o -10 3 1 106.27 123.44 10.55 o -9 3 1 439.52 458.02 23.71 o -8 3 1 1385.20 1291.68 25.97 o -7 3 1 396.89 475.07 10.85 o -6 3 1 88.05 76.52 7.11 o -5 3 1 208.69 163.67 12.93 o -4 3 1 11.41 13.17 10.71 o -3 3 1 11441.30 11682.19 65.50 o -2 3 1 2163.90 2130.55 16.88 o -1 3 1 0.39 8.77 6.62 o 0 3 1 1956.41 1991.61 19.15 o 1 3 1 4284.28 4266.08 25.07 o 2 3 1 14629.88 14619.80 162.93 o 3 3 1 2408.78 2346.88 18.88 o 4 3 1 3329.59 3461.82 22.09 o 5 3 1 59.73 99.23 6.98 o 6 3 1 543.65 530.50 14.57 o 7 3 1 268.00 330.81 13.12 o 8 3 1 7725.09 7831.39 56.10 o 9 3 1 934.31 920.53 16.89 o 10 3 1 1858.15 1881.77 21.91 o 11 3 1 163.28 149.26 12.26 o 12 3 1 1916.29 1844.13 36.66 o 13 3 1 352.00 341.22 25.02 o 14 3 1 735.57 743.92 17.71 o 15 3 1 12.26 1.27 15.72 o -15 4 1 6.80 -4.20 15.28 o -14 4 1 964.16 927.53 23.14 o -13 4 1 1752.17 1622.58 22.63 o -12 4 1 890.50 915.95 17.89 o -11 4 1 429.27 407.26 13.95 o -10 4 1 3127.18 2942.82 79.87 o -9 4 1 497.27 484.32 13.45 o -8 4 1 1181.69 1066.43 14.44 o -7 4 1 3716.89 3508.69 29.25 o -6 4 1 3066.68 3429.54 25.02 o -5 4 1 41.44 50.77 8.48 o -4 4 1 6808.14 6793.53 38.52 o -3 4 1 28714.45 28434.91 237.60 o -2 4 1 2598.71 2963.28 23.73 o -1 4 1 7502.88 8249.91 53.29 o 0 4 1 32937.29 32029.33 224.10 o 1 4 1 7400.97 7671.54 42.48 o 2 4 1 1024.03 1070.88 12.81 o 3 4 1 2695.21 2799.90 20.27 o 4 4 1 6907.70 7411.73 49.00 o 5 4 1 36.56 55.62 6.11 o 6 4 1 22.47 49.65 6.80 o 7 4 1 143.43 161.30 8.02 o 8 4 1 8.00 11.05 6.71 o 9 4 1 8959.15 8962.25 58.68 o 10 4 1 696.68 672.16 20.51 o 11 4 1 59.42 68.70 9.92 o 12 4 1 1853.55 1863.06 21.24 o 13 4 1 610.14 650.14 17.36 o 14 4 1 1408.41 1369.48 40.18 o 15 4 1 177.54 180.55 27.86 o -15 5 1 5.69 3.89 19.70 o -14 5 1 130.67 135.12 19.35 o -13 5 1 2043.78 2027.37 25.64 o -12 5 1 1370.49 1371.53 19.20 o -11 5 1 310.20 297.03 15.47 o -10 5 1 173.38 188.20 10.37 o -9 5 1 1438.63 1527.29 17.92 o -8 5 1 1928.21 1929.98 19.42 o -7 5 1 346.17 340.42 11.25 o -6 5 1 256.90 190.80 9.69 o -5 5 1 11904.28 11804.68 83.38 o -4 5 1 26646.03 28198.81 174.10 o -3 5 1 833.06 696.38 9.73 o -2 5 1 3965.52 3779.65 32.54 o -1 5 1 214.12 216.49 11.20 o 0 5 1 2697.67 2558.27 33.42 o 1 5 1 150.25 169.73 10.89 o 2 5 1 72.03 47.91 7.15 o 3 5 1 4691.41 4568.33 27.75 o 4 5 1 16162.64 18158.24 107.06 o 5 5 1 13.26 8.74 7.16 o 6 5 1 512.24 534.08 14.50 o 7 5 1 1259.74 1364.45 16.55 o 8 5 1 902.57 806.41 13.60 o 9 5 1 1117.01 1078.31 15.26 o 10 5 1 1838.07 1851.11 19.70 o 11 5 1 3494.76 3454.91 29.55 o 12 5 1 2094.24 2031.28 24.58 o 13 5 1 1916.29 1935.96 23.09 o 14 5 1 198.72 218.75 33.48 o 15 5 1 227.58 255.96 29.01 o -15 6 1 6.72 18.66 12.27 o -14 6 1 1305.24 1262.54 25.30 o -13 6 1 1556.95 1547.55 20.55 o -12 6 1 1100.35 1137.37 18.85 o -11 6 1 2154.74 2071.92 23.61 o -10 6 1 1050.22 1101.58 17.72 o -9 6 1 1096.64 1068.62 22.66 o -8 6 1 281.44 259.90 10.13 o -7 6 1 13906.21 14056.21 88.67 o -6 6 1 425.74 400.33 15.65 o -5 6 1 142.11 176.00 10.79 o -4 6 1 14226.28 14183.34 75.28 o -3 6 1 5908.46 5784.88 33.84 o -2 6 1 11533.99 11579.50 70.84 o -1 6 1 870.10 955.15 16.76 o 0 6 1 11739.30 12728.72 79.62 o 1 6 1 4288.42 4264.50 32.27 o 2 6 1 765.63 641.86 11.89 o 3 6 1 18704.42 19888.02 108.53 o 4 6 1 27.70 114.17 8.57 o 5 6 1 75.64 56.23 8.17 o 6 6 1 285.13 316.60 12.00 o 7 6 1 1881.57 1958.71 20.32 o 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