#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232876.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_2232876_Fobs loop_ _publ_author_name 'Tang, Xiao-Yan' 'Lang, Jian-Ping' _publ_section_title ; catena-Poly[[trimethyl(4-sulfanylphenyl)azanium] [(chloridocadmate)-di-\m-chlorido]] ; _journal_coeditor_code NG5241 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1883 _journal_volume 67 _journal_year 2011 _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 103.955 _cell_angle_gamma 90.000 _cell_length_a 7.3207 _cell_length_b 20.9707 _cell_length_c 9.1613 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file ng5241Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' T in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.21 _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 18303.96 15958.71 295.48 o 3 0 0 22463.74 21412.64 477.62 o 4 0 0 11650.46 11539.20 158.27 o 5 0 0 2922.39 3023.09 74.76 o 6 0 0 3239.37 3229.27 80.99 o 7 0 0 840.01 809.29 61.52 o 8 0 0 441.74 413.41 46.85 o 1 1 0 221.68 244.21 6.97 o 2 1 0 3272.27 3413.19 42.12 o 3 1 0 34.32 37.40 7.68 o 4 1 0 206.01 239.53 6.26 o 5 1 0 483.68 459.15 9.81 o 6 1 0 461.93 498.21 26.58 o 7 1 0 184.57 198.96 11.00 o 8 1 0 57.96 68.10 21.61 o 1 2 0 516.24 508.96 7.99 o 2 2 0 21254.25 18436.38 251.63 o 3 2 0 5239.72 4771.67 61.84 o 4 2 0 7041.63 6569.54 86.84 o 5 2 0 882.02 817.77 15.70 o 6 2 0 5881.92 5959.07 129.04 o 7 2 0 3159.94 3183.53 107.17 o 8 2 0 77.39 87.08 13.53 o 1 3 0 927.84 959.34 11.32 o 2 3 0 7554.72 7250.41 87.47 o 3 3 0 221.58 226.53 7.81 o 4 3 0 2216.33 2061.39 37.89 o 5 3 0 0.21 10.57 4.83 o 6 3 0 272.83 266.30 17.61 o 7 3 0 1413.54 1423.99 49.49 o 8 3 0 222.82 192.59 22.51 o 0 4 0 26748.41 24879.24 560.10 o 1 4 0 17721.42 16234.75 163.41 o 2 4 0 48067.25 40443.84 438.02 o 3 4 0 2126.70 1823.50 23.72 o 4 4 0 11019.35 11139.03 148.54 o 5 4 0 5226.67 5223.38 80.88 o 6 4 0 1559.68 1576.39 38.01 o 7 4 0 2204.86 2190.42 67.89 o 8 4 0 886.15 873.37 59.29 o 1 5 0 8405.29 8281.97 81.43 o 2 5 0 8584.21 7648.59 106.99 o 3 5 0 30.71 49.12 3.19 o 4 5 0 90.78 87.33 5.90 o 5 5 0 63.20 61.22 4.19 o 6 5 0 819.06 785.87 23.34 o 7 5 0 419.31 377.91 22.27 o 8 5 0 14.97 17.30 8.70 o 0 6 0 6307.57 5786.98 90.32 o 1 6 0 1556.24 1565.80 18.65 o 2 6 0 33544.74 29661.43 336.94 o 3 6 0 1321.97 1434.44 16.28 o 4 6 0 7902.44 7675.16 104.06 o 5 6 0 5218.42 5327.66 82.68 o 6 6 0 1001.30 931.83 25.43 o 7 6 0 1600.68 1608.57 51.20 o 8 6 0 1513.18 1556.75 78.42 o 1 7 0 15041.89 14066.81 167.31 o 2 7 0 1603.50 1609.19 21.63 o 3 7 0 251.80 231.54 4.69 o 4 7 0 2787.94 2728.42 45.26 o 5 7 0 262.67 261.41 10.00 o 6 7 0 21.36 35.98 4.67 o 7 7 0 4.98 17.07 4.47 o 8 7 0 226.76 203.84 15.64 o 0 8 0 3319.08 3240.76 102.77 o 1 8 0 253.07 229.94 11.26 o 2 8 0 17348.88 16792.90 211.92 o 3 8 0 27.32 45.38 3.58 o 4 8 0 8408.77 8172.87 109.07 o 5 8 0 4544.03 4451.15 68.99 o 6 8 0 1941.49 1989.22 47.30 o 7 8 0 908.95 919.22 39.22 o 8 8 0 1295.44 1431.75 59.23 o 1 9 0 2460.38 2357.02 27.88 o 2 9 0 623.55 583.76 36.63 o 3 9 0 2233.58 2157.47 28.93 o 4 9 0 1520.97 1468.88 23.47 o 5 9 0 2760.82 2696.32 43.93 o 6 9 0 1.51 7.14 3.23 o 7 9 0 232.99 220.83 15.00 o 0 10 0 12575.41 11482.79 207.91 o 1 10 0 910.20 918.19 16.05 o 2 10 0 9136.59 9019.32 89.23 o 3 10 0 2763.37 2512.02 30.91 o 4 10 0 7987.88 8052.21 105.36 o 5 10 0 2086.08 2058.50 41.17 o 6 10 0 896.00 911.53 30.11 o 7 10 0 544.04 546.61 36.23 o 1 11 0 10975.65 10998.27 173.92 o 2 11 0 125.21 112.77 6.23 o 3 11 0 6725.24 6834.27 78.53 o 4 11 0 5097.88 5072.02 76.71 o 5 11 0 362.70 373.59 15.42 o 6 11 0 284.27 273.61 16.59 o 7 11 0 217.46 229.57 16.88 o 0 12 0 13314.82 13350.98 262.07 o 1 12 0 1064.34 928.57 24.05 o 2 12 0 1271.17 1219.57 17.61 o 3 12 0 4.17 10.66 4.01 o 4 12 0 11073.20 11437.66 168.04 o 5 12 0 8.53 11.31 1.98 o 6 12 0 3209.22 3378.10 103.71 o 7 12 0 316.51 337.18 29.96 o 1 13 0 422.26 403.83 10.73 o 2 13 0 155.04 134.74 7.27 o 3 13 0 2628.17 2682.80 39.49 o 4 13 0 275.66 258.85 10.75 o 5 13 0 152.03 133.87 6.55 o 6 13 0 738.54 718.60 46.45 o 7 13 0 214.23 235.14 22.24 o 0 14 0 8917.75 8781.79 203.14 o 1 14 0 135.59 120.89 5.19 o 2 14 0 4113.84 4084.26 64.18 o 3 14 0 1090.42 1107.74 22.25 o 4 14 0 248.50 236.47 9.82 o 5 14 0 16.46 23.59 6.09 o 6 14 0 2615.22 2767.24 105.99 o 7 14 0 715.52 731.05 42.10 o 1 15 0 2366.80 2436.82 47.25 o 2 15 0 302.39 300.29 9.19 o 3 15 0 6154.81 6381.15 88.83 o 4 15 0 49.76 53.61 3.64 o 5 15 0 331.84 329.28 14.51 o 6 15 0 2093.11 2304.64 94.47 o 0 16 0 2580.93 2311.75 69.03 o 1 16 0 1295.14 1265.74 29.42 o 2 16 0 1588.91 1584.99 29.87 o 3 16 0 719.82 729.77 28.29 o 4 16 0 1254.18 1373.20 29.82 o 5 16 0 48.03 46.43 6.89 o 6 16 0 2303.04 2621.68 102.13 o 1 17 0 1605.03 1644.80 30.42 o 2 17 0 1042.80 1016.79 46.46 o 3 17 0 1091.43 1076.23 27.57 o 4 17 0 55.45 66.65 9.87 o 5 17 0 375.96 406.70 23.71 o 6 17 0 151.07 152.60 13.10 o 0 18 0 237.89 314.54 41.13 o 1 18 0 447.66 453.02 19.14 o 2 18 0 2322.12 2354.70 54.71 o 3 18 0 17.87 18.70 5.69 o 4 18 0 664.13 688.65 24.50 o 5 18 0 58.06 53.21 11.94 o 6 18 0 1449.57 1639.04 114.91 o 1 19 0 1678.19 1590.23 51.62 o 2 19 0 0.05 13.59 5.42 o 3 19 0 65.65 62.03 5.49 o 4 19 0 13.57 11.59 3.07 o 5 19 0 2081.23 2274.91 111.08 o 0 20 0 670.35 698.36 59.34 o 2 20 0 1138.41 1217.50 42.99 o 3 20 0 169.01 152.43 12.68 o 4 20 0 544.89 560.04 34.58 o 5 20 0 352.06 330.29 40.54 o 1 21 0 3643.92 3764.36 166.81 o 2 21 0 24.29 25.64 4.73 o 3 21 0 24.31 24.74 5.95 o 4 21 0 160.92 162.17 16.59 o 0 22 0 536.57 396.49 56.76 o 1 22 0 547.48 604.74 55.98 o 2 22 0 278.19 259.98 42.93 o 3 22 0 3.88 9.57 14.20 o 4 22 0 836.97 888.46 62.72 o 1 23 0 221.50 256.21 26.06 o 2 23 0 202.89 257.19 34.11 o 3 23 0 689.06 737.38 54.14 o 0 24 0 1161.52 1204.96 93.52 o 1 24 0 446.87 460.93 51.73 o 2 24 0 448.13 471.93 43.30 o 1 25 0 470.82 467.72 38.92 o -8 1 1 917.80 953.72 44.86 o -7 1 1 1602.14 1595.72 41.47 o -6 1 1 15014.91 14667.80 344.16 o -5 1 1 121.41 117.86 3.98 o -4 1 1 24540.74 22252.13 272.20 o -3 1 1 2178.30 1941.88 18.01 o -2 1 1 15036.42 13576.71 136.81 o -1 1 1 5534.42 5679.00 53.85 o 1 1 1 15142.19 15915.64 249.54 o 2 1 1 1474.28 1263.64 15.14 o 3 1 1 17888.47 17733.04 196.88 o 4 1 1 118.59 109.62 4.47 o 5 1 1 851.72 820.54 13.12 o 6 1 1 1437.61 1448.73 34.39 o 7 1 1 882.75 893.63 35.90 o 8 1 1 186.16 182.07 22.34 o -8 2 1 32.71 27.52 11.64 o -7 2 1 1365.12 1342.09 35.67 o -6 2 1 1229.09 1298.80 51.73 o -5 2 1 10.60 31.32 4.10 o -4 2 1 2918.27 2605.58 115.68 o -3 2 1 2057.20 2041.63 27.50 o -2 2 1 23.97 19.03 4.48 o -1 2 1 1076.11 1163.41 12.31 o 0 2 1 725.19 722.03 8.23 o 1 2 1 9196.41 9233.58 94.80 o 2 2 1 10084.94 10381.04 123.42 o 3 2 1 34.34 47.33 2.97 o 4 2 1 850.21 774.52 12.45 o 5 2 1 1594.55 1565.54 29.49 o 6 2 1 24.94 37.37 4.13 o 7 2 1 1118.09 1050.14 46.01 o 8 2 1 344.43 335.66 36.55 o -8 3 1 4175.32 4384.22 173.51 o -7 3 1 189.29 175.61 10.79 o -6 3 1 11870.95 12094.42 297.68 o -5 3 1 310.76 327.64 8.67 o -4 3 1 18320.13 16604.45 190.86 o -3 3 1 4505.46 4529.67 41.78 o -2 3 1 7952.37 7083.10 78.49 o -1 3 1 6569.69 7049.98 71.68 o 0 3 1 40798.95 40153.07 783.09 o 1 3 1 3359.12 3521.82 38.75 o 2 3 1 7850.06 7906.27 95.01 o 3 3 1 6148.65 5746.28 48.71 o 4 3 1 3838.88 3815.27 49.40 o 5 3 1 3203.60 3135.59 50.44 o 6 3 1 1443.47 1476.97 35.53 o 7 3 1 1739.92 1740.98 75.07 o 8 3 1 778.99 791.37 54.65 o -8 4 1 151.50 143.34 27.05 o -7 4 1 1242.34 1226.21 42.93 o -6 4 1 160.09 163.76 13.43 o -5 4 1 543.77 501.22 12.15 o -4 4 1 9220.16 8661.90 123.36 o -3 4 1 1485.57 1510.39 18.99 o -2 4 1 14.39 48.44 5.17 o -1 4 1 187.21 290.49 6.47 o 0 4 1 462.58 434.44 7.38 o 1 4 1 385.01 346.60 15.18 o 2 4 1 4988.76 4976.78 52.72 o 3 4 1 444.25 491.01 7.26 o 4 4 1 1140.34 1134.47 21.22 o 5 4 1 848.75 792.03 21.83 o 6 4 1 2.53 11.36 3.49 o 7 4 1 1666.49 1748.82 76.36 o 8 4 1 91.73 79.93 16.98 o -8 5 1 2703.30 2696.25 110.05 o -7 5 1 1146.84 1225.73 43.11 o -6 5 1 4026.61 3939.68 78.50 o -5 5 1 363.96 330.05 9.94 o -4 5 1 11110.13 10097.98 145.04 o -3 5 1 706.26 627.36 8.30 o -2 5 1 47777.02 42500.48 773.25 o -1 5 1 13625.18 12771.29 197.97 o 0 5 1 11378.01 10833.77 102.44 o 1 5 1 31394.33 30024.28 300.66 o 2 5 1 10763.13 10070.35 94.08 o 3 5 1 6559.59 6557.03 64.99 o 4 5 1 165.82 150.13 7.77 o 5 5 1 4016.68 4026.26 71.73 o 6 5 1 125.24 110.82 11.24 o 7 5 1 1402.94 1488.01 65.21 o 8 5 1 363.96 395.45 34.18 o -8 6 1 723.83 750.26 44.88 o -7 6 1 214.67 222.15 13.77 o -6 6 1 441.50 461.92 20.28 o -5 6 1 4886.27 4894.92 76.16 o -4 6 1 386.59 396.62 11.11 o -3 6 1 8417.46 8351.66 84.93 o -2 6 1 2711.26 2612.59 28.56 o -1 6 1 1706.32 1608.37 21.74 o 0 6 1 6277.04 6128.94 77.82 o 1 6 1 762.03 694.86 11.96 o 2 6 1 6177.41 5825.36 52.43 o 3 6 1 1082.23 988.83 12.99 o 4 6 1 20.88 36.51 10.55 o 5 6 1 7.21 17.52 4.73 o 6 6 1 566.11 552.47 23.47 o 7 6 1 55.54 57.77 11.33 o 8 6 1 10.41 11.16 14.10 o -8 7 1 3819.33 4028.79 189.65 o -7 7 1 13.00 16.04 3.45 o -6 7 1 1814.64 1788.43 38.71 o -5 7 1 5.18 17.74 3.12 o -4 7 1 10108.39 10195.61 125.41 o -3 7 1 3625.51 3373.60 51.64 o -2 7 1 29324.14 27786.92 321.72 o -1 7 1 4666.11 4440.08 63.85 o 0 7 1 7.39 15.08 4.69 o 1 7 1 6024.54 5842.56 91.13 o 2 7 1 14839.38 14091.54 114.93 o 3 7 1 40.60 52.58 2.73 o 4 7 1 12662.82 12871.50 165.28 o 5 7 1 6002.50 6157.09 93.41 o 6 7 1 815.42 811.88 31.34 o 7 7 1 3525.36 3875.16 155.93 o -8 8 1 205.35 209.67 20.58 o -7 8 1 935.31 904.69 54.94 o -6 8 1 1040.87 981.73 26.06 o -5 8 1 3412.84 3353.29 60.28 o -4 8 1 56.23 53.82 8.47 o -3 8 1 1.20 2.07 3.57 o -2 8 1 1412.55 1179.90 21.23 o -1 8 1 136.98 160.38 6.12 o 0 8 1 958.07 852.79 12.08 o 1 8 1 1971.11 1934.05 33.34 o 2 8 1 533.16 482.22 8.84 o 3 8 1 1134.51 1206.01 16.37 o 4 8 1 1252.91 1317.83 36.59 o 5 8 1 1024.12 941.90 41.76 o 6 8 1 399.42 424.08 18.70 o 7 8 1 0.89 9.85 5.10 o -8 9 1 1867.11 2026.39 81.85 o -7 9 1 12.65 16.03 4.39 o -6 9 1 2034.00 2037.05 48.33 o -5 9 1 643.59 577.12 16.63 o -4 9 1 8799.55 8767.22 113.71 o -3 9 1 54.16 52.13 2.90 o -2 9 1 24297.18 23157.50 221.88 o -1 9 1 4507.21 4426.28 49.88 o 0 9 1 15093.33 15020.37 142.40 o 1 9 1 6355.31 6173.79 92.79 o 2 9 1 5643.11 5858.53 58.41 o 3 9 1 4708.73 4542.47 54.13 o 4 9 1 5075.71 5136.76 68.36 o 5 9 1 4435.96 4567.39 90.59 o 6 9 1 87.41 70.80 5.69 o 7 9 1 1644.86 1678.54 57.46 o -8 10 1 144.86 167.61 13.17 o -7 10 1 236.34 236.59 18.83 o -6 10 1 44.91 68.96 6.34 o -5 10 1 4367.95 4398.97 79.63 o -4 10 1 1578.15 1485.91 24.71 o -3 10 1 2539.78 2428.30 30.17 o -2 10 1 6389.82 5656.91 284.17 o -1 10 1 3940.16 3828.75 75.53 o 0 10 1 5577.59 5409.80 60.99 o 1 10 1 553.89 544.23 11.20 o 2 10 1 188.23 200.36 7.80 o 3 10 1 77.79 62.04 3.78 o 4 10 1 2000.05 1957.56 46.96 o 5 10 1 233.09 207.05 17.06 o 6 10 1 65.64 52.19 6.64 o 7 10 1 112.16 133.46 15.87 o -7 11 1 30.87 35.52 8.17 o -6 11 1 2711.48 2815.20 94.99 o -5 11 1 281.46 272.34 10.39 o -4 11 1 3820.60 3886.39 52.43 o -3 11 1 623.80 629.35 10.45 o -2 11 1 5744.42 5653.91 66.12 o -1 11 1 3860.27 3753.73 52.97 o 0 11 1 13523.69 12644.44 141.95 o 1 11 1 2.61 8.35 3.14 o 2 11 1 4404.69 4305.73 51.30 o 3 11 1 3792.83 3853.23 51.50 o 4 11 1 2995.17 3016.06 42.27 o 5 11 1 5408.31 5635.77 114.15 o 6 11 1 961.49 1014.93 34.46 o 7 11 1 1689.65 1884.04 75.01 o -7 12 1 662.52 730.95 41.65 o -6 12 1 1.28 11.11 3.14 o -5 12 1 393.49 398.10 13.54 o -4 12 1 52.32 57.90 4.58 o -3 12 1 7766.71 7780.15 107.54 o -2 12 1 1797.52 1768.66 29.31 o -1 12 1 1717.08 1668.85 29.84 o 0 12 1 3135.35 2981.24 57.23 o 1 12 1 247.48 228.97 5.39 o 2 12 1 539.73 525.81 16.47 o 3 12 1 593.74 636.58 12.90 o 4 12 1 6.50 12.38 3.02 o 5 12 1 272.59 272.98 10.33 o 6 12 1 605.46 585.39 36.39 o 7 12 1 10.41 20.82 6.94 o -7 13 1 42.21 41.34 18.03 o -6 13 1 2286.31 2433.86 89.88 o -5 13 1 7.16 11.04 3.22 o -4 13 1 3835.08 3907.44 52.04 o -3 13 1 92.08 104.68 4.71 o -2 13 1 546.40 515.31 12.28 o -1 13 1 40.33 40.14 3.99 o 0 13 1 13759.71 13248.35 175.68 o 1 13 1 49.08 58.79 3.72 o 2 13 1 3262.56 3159.03 48.08 o 3 13 1 3945.90 4036.10 65.45 o 4 13 1 2057.19 2062.31 35.97 o 5 13 1 2699.97 2716.21 56.00 o 6 13 1 975.44 997.16 46.59 o 7 13 1 1771.36 1968.99 80.10 o -7 14 1 1658.66 1809.23 73.74 o -6 14 1 63.26 73.38 12.10 o -5 14 1 173.30 179.65 7.27 o -4 14 1 1534.40 1545.05 35.75 o -3 14 1 6497.21 6740.35 100.28 o -2 14 1 328.66 328.77 24.51 o -1 14 1 740.14 790.70 16.22 o 0 14 1 1127.08 1076.35 38.52 o 1 14 1 84.77 99.12 10.95 o 2 14 1 356.61 380.98 14.55 o 3 14 1 5510.70 5427.24 95.43 o 4 14 1 4.02 4.76 2.52 o 5 14 1 321.42 312.38 13.84 o 6 14 1 1508.66 1605.89 55.57 o -7 15 1 661.72 717.33 41.70 o -6 15 1 1303.50 1363.92 58.49 o -5 15 1 0.66 7.08 2.38 o -4 15 1 4290.89 4614.36 86.73 o -3 15 1 68.41 71.73 6.71 o -2 15 1 4972.50 4803.63 84.25 o -1 15 1 229.24 220.89 10.46 o 0 15 1 10527.38 10186.13 216.40 o 1 15 1 2464.43 2352.83 38.73 o 2 15 1 5361.84 5591.07 118.57 o 3 15 1 5409.38 5435.43 89.17 o 4 15 1 1279.22 1351.50 30.34 o 5 15 1 743.19 743.57 39.99 o 6 15 1 315.80 357.62 26.75 o -6 16 1 238.29 270.71 19.66 o -5 16 1 310.89 339.15 14.97 o -4 16 1 64.08 76.27 4.71 o -3 16 1 1624.34 1633.11 35.30 o -2 16 1 38.29 51.15 4.40 o -1 16 1 2994.85 3038.42 66.10 o 0 16 1 1486.62 1380.80 48.56 o 1 16 1 1425.12 1371.50 26.82 o 2 16 1 3041.82 3032.09 143.91 o 3 16 1 322.71 324.92 12.08 o 4 16 1 272.85 260.99 10.77 o 5 16 1 73.95 65.99 19.23 o 6 16 1 438.25 507.83 29.94 o -6 17 1 774.82 795.44 44.35 o -5 17 1 264.16 254.11 17.10 o -4 17 1 8.09 11.37 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