#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:41:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181081 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/61/2216191.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_2216191_Fobs loop_ _publ_author_name 'Zhang, Shu-Guang' 'Feng, Yun-Long' 'Su, Hong' _publ_section_title ; Hexaaquacadmium(II) bis{[1-(4-hydroxyphenyl)-1H-tetrazol-5-ylsulfanyl]acetate} ; _journal_coeditor_code AT2446 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2907 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 98.270 _cell_angle_beta 97.013 _cell_angle_gamma 105.353 _cell_length_a 6.6872 _cell_length_b 7.1478 _cell_length_c 15.0725 _exptl_crystal_F_000 366.00 _reflns_d_resolution_high 0.7667 _cod_data_source_file at2446Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.37 _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 6.88 4.67 0.92 o 2 0 0 164.81 164.82 1.96 o 3 0 0 5233.61 5745.83 53.09 o 4 0 0 451.59 464.91 4.11 o 5 0 0 278.52 276.03 3.48 o 6 0 0 66.40 69.46 1.75 o 7 0 0 108.07 114.70 2.48 o 8 0 0 211.08 226.15 4.24 o -8 1 0 2.49 1.54 0.79 o -7 1 0 510.51 528.45 6.13 o -6 1 0 546.03 562.89 5.45 o -5 1 0 1205.45 1220.47 9.56 o -4 1 0 778.60 841.82 5.86 o -3 1 0 63.64 48.12 0.66 o -2 1 0 1541.64 1699.59 18.59 o -1 1 0 1269.73 1373.89 14.97 o 0 1 0 858.24 915.80 10.25 o 1 1 0 385.69 399.86 4.78 o 2 1 0 2116.70 2171.58 28.91 o 3 1 0 2934.54 3196.18 40.07 o 4 1 0 1755.20 1699.94 14.46 o 5 1 0 583.41 608.06 6.12 o 6 1 0 170.09 184.68 2.98 o 7 1 0 17.45 16.63 1.61 o -8 2 0 0.29 1.01 0.75 o -7 2 0 96.18 99.38 2.08 o -6 2 0 213.55 225.13 2.88 o -5 2 0 29.28 25.36 0.79 o -4 2 0 1986.39 2028.76 12.09 o -3 2 0 2993.35 3052.94 19.79 o -2 2 0 863.09 838.61 8.48 o -1 2 0 21718.99 21276.29 275.81 o 0 2 0 645.56 764.54 8.84 o 1 2 0 2269.69 2357.78 22.46 o 2 2 0 1886.10 2019.20 18.98 o 3 2 0 314.70 333.44 3.49 o 4 2 0 264.49 267.86 3.69 o 5 2 0 411.63 390.10 5.63 o 6 2 0 747.12 717.73 10.38 o 7 2 0 287.76 280.83 6.64 o -8 3 0 419.34 431.93 5.96 o -7 3 0 137.26 128.99 2.73 o -6 3 0 414.68 413.42 4.57 o -5 3 0 86.78 84.02 1.28 o -4 3 0 1.16 5.22 0.38 o -3 3 0 890.25 993.14 7.83 o -2 3 0 649.09 674.99 8.05 o -1 3 0 228.92 201.22 4.11 o 0 3 0 159.60 138.80 2.37 o 1 3 0 6030.85 6368.05 79.67 o 2 3 0 1825.69 2002.30 22.00 o 3 3 0 315.00 311.20 5.24 o 4 3 0 450.03 467.54 8.89 o 5 3 0 155.67 159.24 3.47 o 6 3 0 13.51 10.85 1.49 o 7 3 0 93.05 93.74 3.75 o -8 4 0 23.65 24.26 1.40 o -7 4 0 13.67 14.62 0.98 o -6 4 0 83.62 85.35 1.79 o -5 4 0 915.82 903.84 8.43 o -4 4 0 598.15 600.88 5.90 o -3 4 0 90.23 85.35 1.56 o -2 4 0 1151.62 1123.26 21.27 o -1 4 0 34.00 32.18 5.41 o 0 4 0 515.87 579.07 7.39 o 1 4 0 12.33 19.56 1.03 o 2 4 0 776.06 801.50 9.99 o 3 4 0 471.44 486.91 12.53 o 4 4 0 201.24 184.10 6.04 o 5 4 0 786.16 764.75 20.22 o 6 4 0 169.65 163.84 4.77 o -8 5 0 17.24 17.17 1.76 o -7 5 0 70.32 69.11 2.15 o -6 5 0 25.11 27.32 1.53 o -5 5 0 80.03 80.39 1.87 o -4 5 0 101.87 114.86 2.10 o -3 5 0 147.37 141.21 3.03 o -2 5 0 1011.16 957.35 11.56 o -1 5 0 230.29 222.55 5.44 o 0 5 0 1106.02 1122.59 25.31 o 1 5 0 486.85 478.94 9.29 o 2 5 0 232.92 250.25 9.12 o 3 5 0 44.20 49.30 4.72 o 4 5 0 47.34 49.92 4.65 o 5 5 0 35.47 37.51 4.83 o -7 6 0 71.26 76.54 2.34 o -6 6 0 85.36 82.14 2.25 o -5 6 0 190.38 189.39 3.33 o -4 6 0 139.54 127.93 2.78 o -3 6 0 2.37 2.85 2.17 o -2 6 0 4.21 4.97 2.05 o -1 6 0 426.21 388.81 8.35 o 0 6 0 4.45 9.76 1.73 o 1 6 0 301.68 298.69 7.32 o 2 6 0 205.59 223.07 9.16 o 3 6 0 45.81 44.49 5.10 o 4 6 0 417.18 414.37 14.28 o -7 7 0 7.64 7.69 1.17 o -6 7 0 45.86 49.62 1.94 o -5 7 0 72.30 66.35 2.98 o -4 7 0 111.81 109.96 3.67 o -3 7 0 311.36 303.20 10.25 o -2 7 0 90.98 89.01 5.32 o -1 7 0 233.12 220.89 8.63 o 0 7 0 98.44 103.17 5.94 o 1 7 0 48.15 52.69 4.59 o 2 7 0 0.58 4.70 2.33 o 3 7 0 110.74 121.55 7.96 o -6 8 0 23.22 23.96 2.36 o -5 8 0 19.07 19.85 2.16 o -4 8 0 0.21 1.39 1.55 o -3 8 0 22.92 25.39 3.76 o -2 8 0 139.57 134.91 7.24 o -1 8 0 1.12 3.16 1.94 o 0 8 0 99.85 104.10 6.55 o 1 8 0 72.95 72.31 5.85 o -4 9 0 71.19 88.35 6.53 o -3 9 0 45.10 52.16 5.27 o -2 9 0 10.85 11.44 3.33 o -1 9 0 1.68 4.01 2.33 o 1 -9 1 69.35 69.35 5.74 o 2 -9 1 48.09 53.25 5.02 o 3 -9 1 44.25 47.59 5.00 o 4 -9 1 30.59 40.35 4.91 o -2 -8 1 114.20 118.96 7.71 o -1 -8 1 14.88 20.71 3.86 o 0 -8 1 8.63 7.60 2.80 o 1 -8 1 42.49 39.43 4.14 o 2 -8 1 15.76 17.87 3.31 o 3 -8 1 20.29 23.83 3.67 o 4 -8 1 26.95 27.09 3.86 o 5 -8 1 62.91 72.18 3.32 o 6 -8 1 22.49 28.00 2.48 o -3 -7 1 35.49 46.39 5.51 o -2 -7 1 102.34 113.90 6.96 o -1 -7 1 67.97 81.92 5.49 o 0 -7 1 485.02 473.96 14.03 o 1 -7 1 314.41 308.56 10.42 o 2 -7 1 8.17 10.21 2.43 o 3 -7 1 46.87 44.94 4.04 o 4 -7 1 189.58 190.25 4.89 o 5 -7 1 13.24 14.80 1.76 o 6 -7 1 10.99 10.15 1.16 o 7 -7 1 17.26 19.88 1.55 o -4 -6 1 4.37 3.50 2.41 o -3 -6 1 320.46 312.76 11.93 o -2 -6 1 19.45 21.95 3.33 o -1 -6 1 108.69 108.65 4.24 o 0 -6 1 221.59 216.68 5.94 o 1 -6 1 16.84 20.46 2.20 o 2 -6 1 235.08 221.97 5.89 o 3 -6 1 479.09 460.91 9.45 o 4 -6 1 295.57 293.26 4.45 o 5 -6 1 71.62 68.66 2.36 o 6 -6 1 89.56 90.15 2.49 o 7 -6 1 5.90 5.66 1.05 o -5 -5 1 35.42 43.17 4.97 o -4 -5 1 38.33 40.76 4.40 o -3 -5 1 1078.87 1163.73 26.86 o -2 -5 1 425.37 430.47 12.49 o -1 -5 1 555.25 570.64 10.33 o 0 -5 1 444.97 430.30 8.32 o 1 -5 1 95.95 89.06 5.55 o 2 -5 1 111.75 102.75 2.82 o 3 -5 1 324.17 312.46 4.19 o 4 -5 1 10.31 12.35 1.00 o 5 -5 1 131.30 126.58 2.34 o 6 -5 1 213.86 206.37 3.56 o 7 -5 1 159.92 159.70 3.27 o 8 -5 1 85.60 91.93 2.65 o -6 -4 1 173.95 151.31 8.07 o -5 -4 1 4.21 5.94 1.30 o -4 -4 1 949.46 982.56 14.99 o -3 -4 1 70.76 69.99 1.98 o -2 -4 1 423.52 416.41 7.90 o -1 -4 1 1118.61 1200.26 17.52 o 0 -4 1 126.41 118.68 3.41 o 1 -4 1 3737.42 3613.48 36.82 o 2 -4 1 4287.37 4239.09 65.96 o 3 -4 1 92.66 91.72 1.61 o 4 -4 1 65.50 60.40 1.44 o 5 -4 1 662.78 669.16 6.20 o 6 -4 1 14.02 14.03 1.08 o 7 -4 1 36.00 34.22 1.56 o 8 -4 1 3.60 5.00 1.22 o -7 -3 1 9.38 9.29 1.60 o -6 -3 1 185.98 161.29 8.86 o -5 -3 1 489.23 511.75 7.25 o -4 -3 1 2051.39 2063.92 28.65 o -3 -3 1 292.28 277.70 4.37 o -2 -3 1 385.91 396.68 3.58 o 0 -3 1 1274.62 1318.56 18.07 o 1 -3 1 5.65 21.37 4.89 o 2 -3 1 1305.40 1318.31 12.60 o 3 -3 1 648.52 623.92 5.29 o 4 -3 1 841.52 836.28 5.99 o 5 -3 1 836.17 832.09 6.49 o 6 -3 1 350.05 351.16 4.10 o 7 -3 1 169.46 167.89 3.17 o 8 -3 1 22.11 26.10 1.55 o -7 -2 1 27.48 31.12 2.21 o -6 -2 1 0.35 0.69 0.66 o -5 -2 1 1359.06 1384.30 13.61 o -4 -2 1 3.90 6.20 0.94 o -3 -2 1 306.96 315.23 3.50 o -2 -2 1 8530.53 9170.15 95.49 o -1 -2 1 4352.23 4480.95 46.25 o 0 -2 1 6773.65 7020.33 91.06 o 1 -2 1 5507.36 5841.95 76.02 o 2 -2 1 2074.99 2137.16 17.45 o 3 -2 1 674.13 664.82 6.62 o 4 -2 1 627.53 678.06 4.63 o 5 -2 1 37.45 35.95 1.24 o 6 -2 1 487.42 488.97 4.86 o 7 -2 1 216.10 223.94 3.29 o 8 -2 1 173.84 180.23 4.38 o -8 -1 1 24.08 25.62 1.60 o -7 -1 1 556.76 561.61 7.05 o -6 -1 1 467.60 486.80 5.47 o -5 -1 1 711.20 709.15 7.38 o -4 -1 1 574.68 580.29 5.50 o -3 -1 1 160.45 168.63 2.14 o -2 -1 1 0.80 1.00 0.30 o -1 -1 1 5851.39 6243.40 58.82 o 0 -1 1 90.77 99.74 1.89 o 1 -1 1 1175.64 1249.64 11.93 o 2 -1 1 3075.60 3295.60 31.53 o 3 -1 1 5309.54 5675.47 33.66 o 4 -1 1 1126.45 1181.25 8.99 o 5 -1 1 327.99 335.08 3.53 o 6 -1 1 289.34 307.17 3.54 o 7 -1 1 0.28 0.19 0.62 o 8 -1 1 36.70 42.90 1.98 o -8 0 1 24.27 28.12 2.36 o -7 0 1 0.54 -0.01 0.59 o -6 0 1 355.47 385.14 4.65 o -5 0 1 80.07 81.68 1.70 o -4 0 1 1603.93 1669.43 13.54 o -3 0 1 5495.27 6183.63 47.48 o -2 0 1 1716.88 1885.13 25.17 o -1 0 1 6672.31 6933.71 62.34 o 1 0 1 5422.92 5825.64 64.11 o 2 0 1 31.47 41.54 1.03 o 3 0 1 1055.20 1150.43 7.11 o 4 0 1 2033.10 2043.82 13.80 o 5 0 1 776.19 776.19 9.12 o 6 0 1 509.32 504.43 5.67 o 7 0 1 620.40 663.80 7.31 o 8 0 1 312.29 328.50 5.30 o -8 1 1 391.97 409.54 5.95 o -7 1 1 249.98 243.69 4.09 o -6 1 1 135.19 128.14 2.35 o -5 1 1 110.90 125.42 1.85 o -4 1 1 115.82 106.96 1.11 o -3 1 1 1.52 0.59 0.22 o -2 1 1 3494.19 3835.18 43.43 o -1 1 1 989.65 1022.99 11.34 o 0 1 1 2582.91 2712.16 54.13 o 1 1 1 4433.32 4664.34 50.50 o 2 1 1 6532.17 6939.05 63.50 o 3 1 1 807.68 834.05 6.14 o 4 1 1 337.31 334.92 3.73 o 5 1 1 163.77 173.33 3.07 o 6 1 1 1.54 2.13 0.62 o 7 1 1 290.66 305.58 4.79 o -8 2 1 18.44 19.50 1.38 o -7 2 1 260.48 271.65 3.63 o -6 2 1 165.72 168.20 2.42 o -5 2 1 550.70 594.79 6.41 o -4 2 1 401.58 418.31 3.59 o -3 2 1 3256.00 3377.37 20.27 o -2 2 1 942.94 1000.41 7.86 o -1 2 1 11866.74 12563.23 133.47 o 0 2 1 9400.66 9912.01 89.75 o 1 2 1 884.73 901.08 18.53 o 2 2 1 33.79 37.47 2.26 o 3 2 1 1315.54 1381.59 11.61 o 4 2 1 995.35 1004.77 10.14 o 5 2 1 919.96 896.11 11.27 o 6 2 1 553.97 540.00 9.64 o 7 2 1 74.89 63.30 3.11 o -8 3 1 12.07 10.87 1.15 o -7 3 1 41.99 40.69 1.58 o -6 3 1 46.68 52.79 1.26 o -5 3 1 202.28 194.03 2.96 o -4 3 1 174.00 184.58 1.89 o -3 3 1 1079.83 1095.06 9.13 o -2 3 1 1362.80 1322.53 12.47 o -1 3 1 1401.30 1385.60 20.38 o 0 3 1 2293.83 2340.05 25.07 o 1 3 1 1879.10 1954.01 21.34 o 2 3 1 16.87 18.29 1.04 o 3 3 1 90.85 96.14 2.08 o 4 3 1 265.51 269.37 4.93 o 5 3 1 137.80 134.29 3.25 o 6 3 1 258.77 257.55 6.11 o -8 4 1 51.05 52.39 1.86 o -7 4 1 75.13 77.96 1.85 o -6 4 1 728.50 743.84 7.07 o -5 4 1 17.36 15.52 0.74 o -4 4 1 212.78 199.39 2.75 o -3 4 1 103.48 106.21 1.79 o -2 4 1 1184.28 1330.64 20.84 o -1 4 1 4718.11 4760.25 56.99 o 0 4 1 6.10 6.96 0.78 o 1 4 1 10.54 14.72 0.94 o 2 4 1 1102.54 1142.40 13.79 o 3 4 1 802.15 816.00 13.23 o 4 4 1 186.77 196.08 5.14 o 5 4 1 62.46 64.17 2.76 o 6 4 1 12.56 7.57 1.69 o -8 5 1 41.45 45.30 2.31 o -7 5 1 18.69 20.21 1.37 o -6 5 1 259.96 260.33 4.09 o -5 5 1 265.92 256.48 3.57 o -4 5 1 154.71 151.04 2.46 o -3 5 1 641.84 609.11 7.73 o -2 5 1 1060.07 1036.37 12.25 o -1 5 1 417.55 414.96 6.22 o 0 5 1 10.73 15.01 1.01 o 1 5 1 57.22 59.35 1.72 o 2 5 1 373.70 380.46 6.77 o 3 5 1 108.79 110.97 5.87 o 4 5 1 75.11 73.12 2.68 o 5 5 1 199.11 210.19 9.97 o -7 6 1 112.57 107.31 2.75 o -6 6 1 18.46 20.09 1.35 o -5 6 1 102.19 101.39 2.79 o -4 6 1 176.03 168.70 4.40 o -3 6 1 24.80 27.82 1.68 o -2 6 1 652.23 623.53 11.55 o -1 6 1 41.19 38.55 2.59 o 0 6 1 365.37 367.54 8.23 o 1 6 1 218.88 221.51 6.19 o 2 6 1 173.53 178.51 8.22 o 3 6 1 12.43 10.40 3.05 o 4 6 1 4.94 2.28 2.56 o -7 7 1 64.60 62.30 2.22 o -6 7 1 44.48 45.26 2.18 o -5 7 1 108.72 107.40 3.77 o -4 7 1 179.68 179.71 4.81 o -3 7 1 50.80 53.97 4.21 o -2 7 1 65.60 63.13 4.76 o -1 7 1 3.23 3.69 2.07 o 0 7 1 102.01 94.75 5.72 o 1 7 1 88.13 79.00 5.59 o 2 7 1 65.79 60.70 5.36 o 3 7 1 91.63 95.56 7.22 o -6 8 1 26.72 25.62 2.41 o -5 8 1 40.43 40.17 2.77 o -4 8 1 36.49 38.21 2.61 o -3 8 1 116.22 117.51 6.81 o -2 8 1 17.87 28.67 3.99 o -1 8 1 246.29 240.23 10.01 o 0 8 1 20.13 21.73 3.76 o 1 8 1 36.02 36.38 4.78 o -3 9 1 35.28 36.74 4.74 o -2 9 1 2.65 1.71 2.52 o 1 -9 2 38.60 32.79 4.40 o 2 -9 2 35.10 39.69 4.68 o 3 -9 2 13.42 9.03 2.84 o 4 -9 2 23.82 26.41 4.16 o -2 -8 2 41.50 40.27 5.12 o -1 -8 2 46.45 42.30 4.36 o 0 -8 2 18.97 21.97 3.74 o 1 -8 2 56.53 53.46 4.63 o 2 -8 2 104.71 96.08 5.96 o 3 -8 2 128.03 140.31 7.17 o 4 -8 2 79.49 78.44 5.68 o 5 -8 2 10.01 12.72 1.84 o 6 -8 2 25.25 28.45 2.48 o -3 -7 2 136.32 151.55 8.63 o -2 -7 2 233.36 240.06 10.06 o -1 -7 2 35.70 37.83 4.01 o 0 -7 2 118.80 100.20 5.70 o 1 -7 2 118.95 111.85 5.98 o 2 -7 2 9.18 8.69 2.31 o 3 -7 2 34.21 32.77 3.57 o 4 -7 2 57.70 59.21 2.80 o 5 -7 2 146.69 140.63 4.01 o 6 -7 2 30.24 29.41 1.90 o 7 -7 2 60.70 66.40 2.30 o -4 -6 2 198.12 188.50 8.99 o -3 -6 2 30.69 35.66 4.46 o -2 -6 2 251.05 272.37 10.06 o -1 -6 2 317.69 327.36 7.65 o 0 -6 2 611.23 605.99 11.26 o 1 -6 2 535.56 503.32 9.86 o 2 -6 2 474.69 461.59 9.35 o 3 -6 2 366.17 330.96 21.60 o 4 -6 2 47.60 43.44 2.63 o 5 -6 2 101.85 101.77 2.85 o 6 -6 2 11.43 9.16 1.05 o 7 -6 2 23.04 23.01 1.54 o -5 -5 2 329.37 331.74 12.43 o -4 -5 2 234.62 241.32 9.65 o -3 -5 2 396.82 397.59 12.77 o -2 -5 2 260.72 250.31 8.90 o -1 -5 2 13.49 14.73 1.89 o 0 -5 2 101.73 101.16 3.48 o 1 -5 2 840.29 796.98 10.04 o 2 -5 2 204.77 187.23 4.89 o 3 -5 2 130.08 113.66 2.23 o 4 -5 2 825.07 823.79 8.90 o 5 -5 2 297.18 281.98 3.51 o 6 -5 2 248.27 240.44 3.90 o 7 -5 2 4.25 5.56 1.00 o 8 -5 2 26.62 28.37 1.74 o -6 -4 2 0.24 0.09 2.07 o -5 -4 2 414.81 424.65 26.42 o -4 -4 2 25.38 25.75 3.29 o -3 -4 2 1296.08 1342.64 28.67 o -2 -4 2 1115.35 1153.03 17.11 o -1 -4 2 1909.69 2013.91 21.46 o 0 -4 2 1646.00 1687.97 26.10 o 1 -4 2 1832.41 1795.91 21.43 o 2 -4 2 721.40 729.45 9.04 o 3 -4 2 14.71 21.04 2.24 o 4 -4 2 538.00 551.35 5.15 o 5 -4 2 181.58 169.98 2.51 o 6 -4 2 266.90 262.70 4.04 o 7 -4 2 220.49 220.95 3.87 o 8 -4 2 125.84 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