#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222422.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_2222422_Fobs loop_ _publ_author_name 'Gao, Qian' 'Zhang, Chao-Yan' 'Cui, Yue' 'Xie, Ya-Bo' _publ_section_title ; A one-dimensional cadmium(II) complex supported by a sulfur--nitrogen mixed-donor ligand ; _journal_coeditor_code PK2170 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m838 _journal_page_last m839 _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 92.795 _cell_angle_gamma 90.000 _cell_length_a 12.6419 _cell_length_b 10.8341 _cell_length_c 7.7241 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7598 _[local]_cod_data_source_file pk2170Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.79 _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 26223.63 28193.02 538.25 o 4 0 0 3264.08 3668.41 50.78 o 6 0 0 35452.73 35938.03 474.49 o 8 0 0 6927.93 7321.39 100.91 o 10 0 0 814.94 788.12 18.23 o 12 0 0 3703.70 3529.38 82.11 o 14 0 0 1342.85 1302.16 43.12 o 16 0 0 1631.76 1700.84 54.26 o 1 1 0 24885.39 28027.56 1344.83 o 3 1 0 5166.20 4957.15 46.84 o 5 1 0 21471.12 21482.63 347.21 o 7 1 0 24041.43 24918.84 253.60 o 9 1 0 1530.22 1570.18 20.01 o 11 1 0 701.70 711.38 14.95 o 13 1 0 5900.12 5948.96 90.04 o 15 1 0 1458.49 1424.79 33.38 o 0 2 0 4925.92 5123.96 83.09 o 2 2 0 6222.25 6244.11 58.27 o 4 2 0 29.30 29.10 1.61 o 6 2 0 4362.85 4454.93 76.25 o 8 2 0 21709.73 22295.49 205.44 o 12 2 0 20.91 24.08 3.56 o 14 2 0 3241.74 3193.97 56.41 o 16 2 0 82.54 91.09 12.60 o 1 3 0 1522.46 1660.81 15.21 o 3 3 0 2101.71 2225.91 20.18 o 5 3 0 934.49 956.84 16.92 o 7 3 0 1513.54 1500.36 18.31 o 9 3 0 1931.61 1941.19 28.14 o 11 3 0 365.20 350.54 10.33 o 13 3 0 829.76 867.00 18.65 o 15 3 0 2.35 0.60 5.00 o 0 4 0 8476.04 9282.47 97.88 o 2 4 0 20501.11 20981.92 173.61 o 4 4 0 18965.58 19546.89 159.91 o 6 4 0 2372.11 2429.14 26.41 o 8 4 0 4107.84 4193.83 51.12 o 10 4 0 4882.16 4907.93 60.44 o 12 4 0 75.57 69.51 7.33 o 14 4 0 104.88 113.18 8.82 o 1 5 0 4108.88 3912.20 34.24 o 3 5 0 20567.54 20478.30 188.09 o 5 5 0 11434.68 11904.58 98.32 o 7 5 0 1604.13 1641.39 20.10 o 9 5 0 6147.53 5976.11 89.10 o 11 5 0 5206.89 5065.46 79.72 o 13 5 0 48.75 46.35 6.10 o 15 5 0 283.19 285.52 20.98 o 0 6 0 2882.89 2467.08 29.99 o 2 6 0 6429.33 6200.55 53.18 o 4 6 0 27116.32 27897.18 382.18 o 6 6 0 10390.79 10401.61 97.26 o 8 6 0 107.19 104.05 6.97 o 10 6 0 9006.54 9105.68 208.51 o 12 6 0 5208.58 5175.78 83.09 o 14 6 0 2.15 6.51 13.68 o 1 7 0 8546.74 9094.06 76.56 o 3 7 0 23294.98 23315.06 212.48 o 5 7 0 2433.91 2376.88 31.71 o 7 7 0 18.69 81.57 8.63 o 9 7 0 4607.59 4611.86 73.50 o 11 7 0 2621.90 2614.99 57.05 o 13 7 0 109.22 131.98 24.72 o 0 8 0 4420.08 4423.42 51.71 o 2 8 0 7847.42 8074.38 69.55 o 4 8 0 13330.07 13413.51 126.04 o 6 8 0 569.31 573.17 16.51 o 8 8 0 485.18 508.61 16.58 o 10 8 0 1746.55 1608.64 35.23 o 12 8 0 89.12 98.90 8.89 o 1 9 0 371.50 389.65 7.46 o 3 9 0 16.62 21.77 2.34 o 5 9 0 1.70 41.43 6.63 o 7 9 0 37.40 47.31 7.28 o 9 9 0 1335.84 1360.57 31.73 o 11 9 0 679.09 683.89 22.21 o 0 10 0 1407.34 1478.27 29.31 o 2 10 0 1391.59 1414.11 17.69 o 4 10 0 19.76 15.86 3.56 o 6 10 0 503.27 515.04 16.71 o 8 10 0 2641.21 2660.87 50.11 o 10 10 0 6.23 11.80 9.23 o 1 11 0 4342.23 4598.33 50.65 o 3 11 0 45.04 64.09 6.32 o 5 11 0 2741.98 2718.42 48.93 o 7 11 0 4176.55 4230.45 71.03 o 9 11 0 261.52 270.72 17.23 o 0 12 0 11089.09 11358.90 158.83 o 2 12 0 820.31 886.52 29.58 o 4 12 0 233.16 242.35 17.99 o 6 12 0 6146.69 6512.18 100.85 o 8 12 0 1262.40 1343.05 44.62 o 1 13 0 2302.73 2390.46 46.18 o 3 13 0 357.55 382.55 23.59 o 5 13 0 517.61 563.99 30.18 o 2 14 0 735.07 795.13 36.12 o -15 1 1 311.75 303.98 20.11 o -13 1 1 608.60 609.16 14.89 o -11 1 1 32.42 43.69 3.31 o -9 1 1 3731.72 3722.85 40.21 o -7 1 1 1339.44 1232.50 16.03 o -5 1 1 3395.78 3676.54 36.94 o -3 1 1 88082.45 84870.50 2014.18 o -1 1 1 9475.23 9893.30 108.46 o 1 1 1 2744.01 2919.35 41.77 o 3 1 1 10020.04 10200.67 95.46 o 5 1 1 50.51 46.03 3.16 o 7 1 1 901.94 881.47 16.52 o 9 1 1 5070.84 5005.25 51.13 o 11 1 1 9.92 7.49 3.17 o 13 1 1 2370.06 2290.88 43.63 o 15 1 1 1867.00 1759.72 38.57 o -16 2 1 817.61 826.66 35.53 o -14 2 1 799.82 822.56 33.20 o -12 2 1 2107.45 2158.83 32.68 o -10 2 1 4818.81 4970.82 52.23 o -8 2 1 6055.81 6397.60 63.49 o -6 2 1 7028.15 7025.10 67.62 o -4 2 1 8692.86 8618.59 80.69 o -2 2 1 16674.18 16800.60 282.19 o 0 2 1 27387.13 27074.16 1117.73 o 2 2 1 21367.53 19987.82 731.77 o 4 2 1 16749.23 17120.06 203.22 o 6 2 1 12506.88 12654.31 117.75 o 8 2 1 6289.29 6326.87 72.47 o 10 2 1 4006.09 4114.73 51.64 o 12 2 1 2289.95 2286.33 42.44 o 14 2 1 720.75 674.56 20.96 o 16 2 1 319.47 311.17 15.29 o -15 3 1 338.16 382.10 23.15 o -13 3 1 2039.93 1992.53 39.80 o -11 3 1 10409.72 10499.07 147.32 o -9 3 1 1867.71 1883.20 23.49 o -7 3 1 7899.85 7853.44 75.93 o -5 3 1 27967.91 29118.39 299.53 o -3 3 1 4029.91 4162.94 35.76 o -1 3 1 29737.48 29843.50 342.02 o 1 3 1 32440.74 31097.44 992.74 o 3 3 1 5627.43 5544.62 62.22 o 5 3 1 41266.79 43191.98 891.69 o 7 3 1 14523.18 15151.73 161.96 o 9 3 1 586.94 541.61 11.99 o 11 3 1 5936.47 5845.30 70.91 o 13 3 1 1493.44 1421.40 35.10 o 15 3 1 494.75 510.58 27.57 o -14 4 1 1252.29 1276.71 30.89 o -12 4 1 1248.81 1212.03 40.72 o -10 4 1 2732.18 2671.68 46.87 o -8 4 1 8584.91 9060.63 87.54 o -6 4 1 9957.57 10434.93 86.80 o -4 4 1 9949.17 9789.77 73.45 o -2 4 1 11558.49 11403.81 93.19 o 0 4 1 14443.85 14350.06 107.04 o 2 4 1 20438.88 20106.54 186.43 o 4 4 1 10167.72 10175.83 107.03 o 6 4 1 4440.43 4265.89 50.37 o 8 4 1 6690.61 6687.41 76.99 o 10 4 1 3857.93 3972.65 50.81 o 12 4 1 1125.19 1169.86 22.08 o 14 4 1 885.35 893.17 36.80 o -15 5 1 1108.94 1104.40 29.56 o -13 5 1 904.95 925.62 25.23 o -11 5 1 68.86 59.19 6.37 o -9 5 1 4008.91 3981.29 63.70 o -7 5 1 3003.53 3013.43 39.13 o -5 5 1 4.04 9.98 1.71 o -3 5 1 6277.21 6155.08 52.45 o -1 5 1 832.40 764.23 7.98 o 1 5 1 5051.32 5275.50 50.71 o 3 5 1 21915.62 22419.67 394.59 o 5 5 1 12.75 18.61 2.13 o 7 5 1 1032.10 1072.81 43.35 o 9 5 1 7279.91 7333.68 85.10 o 11 5 1 28.33 29.30 4.01 o 13 5 1 165.59 192.48 11.04 o 15 5 1 368.86 368.15 23.75 o -14 6 1 1.09 15.45 10.59 o -12 6 1 2.18 12.59 4.12 o -10 6 1 119.99 101.55 7.65 o -8 6 1 238.02 228.24 10.16 o -6 6 1 585.64 615.32 12.47 o -4 6 1 968.35 1035.79 12.38 o -2 6 1 315.43 368.57 6.15 o 0 6 1 314.31 320.06 5.90 o 2 6 1 567.81 630.59 9.50 o 4 6 1 711.11 792.94 11.45 o 6 6 1 1.50 8.28 6.80 o 8 6 1 6.90 8.65 3.03 o 10 6 1 28.90 57.00 17.16 o 12 6 1 71.15 73.70 7.32 o 14 6 1 11.75 6.58 4.09 o -13 7 1 669.65 673.64 22.08 o -11 7 1 7.84 28.34 17.68 o -9 7 1 2602.01 2521.67 58.59 o -7 7 1 722.30 732.72 19.27 o -5 7 1 4.41 11.34 2.20 o -3 7 1 6589.29 6482.84 61.49 o -1 7 1 496.82 481.22 11.99 o 1 7 1 514.99 531.21 8.82 o 3 7 1 10098.99 10104.72 95.58 o 5 7 1 436.62 426.10 10.20 o 7 7 1 1189.98 1253.85 21.07 o 9 7 1 3087.75 3036.09 52.99 o 11 7 1 32.45 40.29 5.68 o 13 7 1 208.55 209.18 11.99 o -12 8 1 441.42 438.45 17.49 o -10 8 1 713.62 705.94 21.43 o -8 8 1 1741.86 1682.49 34.82 o -6 8 1 7705.08 7657.13 110.25 o -4 8 1 7819.32 7917.80 78.06 o -2 8 1 6292.77 6543.96 57.56 o 0 8 1 9204.82 9196.32 78.02 o 2 8 1 3176.56 3088.97 33.63 o 4 8 1 1282.87 1319.05 20.90 o 6 8 1 2041.14 2037.82 29.85 o 8 8 1 1258.03 1200.17 27.62 o 10 8 1 2468.15 2497.04 83.08 o 12 8 1 2200.11 2196.49 45.44 o -11 9 1 2152.62 2173.48 45.32 o -9 9 1 1005.21 1005.80 26.39 o -7 9 1 4202.10 4072.34 66.70 o -5 9 1 7237.37 7365.26 106.73 o -3 9 1 804.50 900.81 12.70 o -1 9 1 8951.43 9135.46 78.79 o 1 9 1 11961.59 11532.46 128.29 o 3 9 1 1384.50 1376.18 21.76 o 5 9 1 5600.10 5787.86 69.07 o 7 9 1 3310.85 3337.13 57.05 o 9 9 1 1117.70 1058.08 27.08 o 11 9 1 3575.68 3482.47 62.98 o -10 10 1 1578.73 1615.28 37.43 o -8 10 1 1487.34 1486.15 33.76 o -6 10 1 649.37 651.43 23.15 o -4 10 1 3071.48 3159.86 43.01 o -2 10 1 4335.74 4520.15 46.40 o 0 10 1 1041.19 1107.20 20.04 o 2 10 1 3454.46 3361.76 54.93 o 4 10 1 6427.08 6441.52 76.13 o 6 10 1 3682.64 3702.48 61.62 o 8 10 1 1990.37 2069.02 61.90 o 10 10 1 334.77 348.86 15.48 o -9 11 1 1803.33 1853.88 44.22 o -7 11 1 560.18 584.11 19.33 o -5 11 1 33.47 38.09 5.36 o -3 11 1 3135.43 3305.60 45.00 o -1 11 1 663.38 662.59 13.17 o 1 11 1 261.31 243.76 11.08 o 3 11 1 2622.96 2657.97 47.43 o 5 11 1 121.23 138.66 8.62 o 7 11 1 316.85 357.52 14.80 o 9 11 1 977.02 984.81 27.38 o -8 12 1 109.62 117.17 12.28 o -6 12 1 8.64 16.87 8.63 o -4 12 1 39.17 47.80 15.56 o -2 12 1 6.04 16.28 11.73 o 0 12 1 56.28 77.04 10.13 o 2 12 1 109.54 110.78 8.37 o 4 12 1 24.11 37.80 8.74 o 6 12 1 372.43 384.74 23.70 o 8 12 1 66.75 70.44 10.37 o -5 13 1 30.86 33.18 8.74 o -3 13 1 835.45 904.47 37.77 o -1 13 1 64.11 71.20 10.21 o 1 13 1 157.72 176.42 10.76 o 3 13 1 1547.87 1630.71 54.64 o 0 14 1 1300.14 1289.67 44.08 o -14 0 2 7.29 13.25 6.03 o -12 0 2 6431.11 6472.54 95.49 o -10 0 2 7663.01 7503.54 106.21 o -8 0 2 1908.86 1916.55 32.73 o -6 0 2 68722.21 68502.88 4168.33 o -4 0 2 39014.41 41133.88 572.96 o -2 0 2 10089.75 10871.51 143.05 o 0 0 2 17437.69 15590.17 300.89 o 2 0 2 48564.40 45734.88 629.47 o 4 0 2 9354.28 8968.50 117.45 o 6 0 2 6841.41 6779.76 91.75 o 8 0 2 8072.62 8613.92 226.63 o 10 0 2 20551.80 20662.57 379.77 o 12 0 2 5114.69 4748.69 105.60 o 14 0 2 79.23 93.59 11.79 o 16 0 2 1091.91 1108.63 43.24 o -15 1 2 8.67 7.01 5.54 o -13 1 2 1779.87 1781.48 35.86 o -11 1 2 9615.53 9570.96 94.39 o -9 1 2 1212.23 1205.43 19.52 o -7 1 2 100.12 133.33 5.00 o -5 1 2 31711.67 31906.23 296.33 o -3 1 2 48612.52 50386.80 886.42 o -1 1 2 2734.13 2520.59 29.28 o 1 1 2 14374.64 13580.34 147.33 o 3 1 2 39330.38 39355.10 464.40 o 5 1 2 6179.90 6579.08 62.43 o 7 1 2 4653.55 4727.40 47.11 o 9 1 2 10390.19 10452.67 130.97 o 11 1 2 1312.90 1330.25 28.85 o 13 1 2 192.56 192.71 10.78 o 15 1 2 2117.85 2024.28 43.11 o -16 2 2 115.94 122.00 14.12 o -14 2 2 450.48 475.43 16.88 o -12 2 2 745.82 786.09 21.08 o -10 2 2 1636.71 1604.30 21.61 o -8 2 2 1107.38 1072.44 15.24 o -6 2 2 75.07 111.93 3.63 o -4 2 2 11032.22 11204.18 92.42 o -2 2 2 6971.47 7169.72 66.98 o 0 2 2 138.78 163.41 4.10 o 2 2 2 70470.59 65906.39 930.65 o 4 2 2 10704.81 11229.98 119.45 o 6 2 2 8416.11 8701.51 95.15 o 8 2 2 8436.47 8326.67 93.22 o 10 2 2 3609.79 3664.00 47.10 o 12 2 2 1268.13 1260.73 28.97 o 14 2 2 1178.63 1145.07 29.08 o -15 3 2 463.81 489.28 18.89 o -13 3 2 45.25 47.17 5.97 o -11 3 2 2578.93 2592.69 37.20 o -9 3 2 38.49 35.62 4.34 o -7 3 2 2414.28 2260.52 25.90 o -5 3 2 2468.91 2413.12 22.95 o -3 3 2 905.20 850.13 11.40 o -1 3 2 6555.00 6938.01 65.08 o 1 3 2 93.12 122.89 3.40 o 3 3 2 1356.80 1292.70 22.10 o 5 3 2 541.99 508.14 9.80 o 7 3 2 24.61 20.92 6.12 o 9 3 2 1074.45 1070.59 18.67 o 11 3 2 18.90 25.64 3.52 o 13 3 2 243.98 227.11 11.68 o 15 3 2 312.96 332.22 15.40 o -14 4 2 3786.31 3741.89 65.44 o -12 4 2 77.40 77.43 7.17 o -10 4 2 1.55 -1.72 1.72 o -8 4 2 13163.04 13395.97 148.37 o -6 4 2 65.67 79.96 4.99 o -4 4 2 239.52 251.69 6.95 o -2 4 2 18124.51 18076.31 167.33 o 0 4 2 54.75 29.96 3.86 o 2 4 2 1716.64 1732.76 22.30 o 4 4 2 10307.94 10634.51 114.66 o 6 4 2 1651.45 1612.71 23.12 o 8 4 2 1284.08 1209.67 19.92 o 10 4 2 75.57 75.64 4.95 o 12 4 2 1184.00 1212.69 22.73 o 14 4 2 1906.65 1862.66 51.63 o -15 5 2 1760.76 1878.59 41.75 o -13 5 2 1374.59 1354.99 32.30 o -11 5 2 398.03 388.02 14.81 o -9 5 2 4927.95 4954.93 62.01 o -7 5 2 10017.44 10125.31 148.72 o -5 5 2 709.27 699.07 11.20 o -3 5 2 2703.85 2644.11 24.91 o -1 5 2 37047.60 36916.11 533.34 o 1 5 2 14996.37 15169.62 171.27 o 3 5 2 995.24 1056.26 13.49 o 5 5 2 13979.03 14107.00 151.20 o 7 5 2 8291.81 8294.91 93.49 o 9 5 2 141.94 156.17 6.60 o 11 5 2 2164.49 2131.71 32.76 o 13 5 2 2479.60 2476.24 47.33 o 15 5 2 183.15 156.90 16.30 o -14 6 2 841.18 806.39 24.74 o -12 6 2 1280.46 1233.91 30.29 o -10 6 2 2209.75 2228.15 54.00 o -8 6 2 4084.95 4038.92 52.03 o -6 6 2 8298.76 8199.69 94.23 o -4 6 2 2073.60 2073.69 28.41 o -2 6 2 19174.74 19924.99 182.26 o 0 6 2 44786.96 44167.03 599.27 o 2 6 2 141.35 130.55 4.50 o 4 6 2 5450.46 5607.82 64.81 o 6 6 2 35249.89 35660.50 322.12 o 8 6 2 247.36 239.30 6.94 o 10 6 2 49.25 57.33 4.64 o 12 6 2 5914.22 5851.94 130.11 o 14 6 2 702.65 673.39 32.70 o -13 7 2 499.36 520.66 19.42 o -11 7 2 5.94 31.66 7.77 o -9 7 2 7506.30 7330.93 125.84 o -7 7 2 15337.83 15555.18 171.99 o -5 7 2 915.98 977.53 15.01 o -3 7 2 3066.09 2914.50 32.50 o -1 7 2 13707.23 13324.60 124.42 o 1 7 2 2500.51 2445.79 27.06 o 3 7 2 899.93 927.64 15.89 o 5 7 2 7192.99 7201.70 82.50 o 7 7 2 7115.69 7184.00 71.75 o 9 7 2 2074.68 2032.22 26.67 o 11 7 2 2204.30 2139.83 43.03 o 13 7 2 2194.74 2220.92 45.86 o -12 8 2 0.31 1.98 3.33 o -10 8 2 228.18 236.89 12.58 o -8 8 2 6253.07 6177.49 142.58 o -6 8 2 27.81 29.59 3.78 o -4 8 2 307.84 319.32 7.86 o -2 8 2 13487.53 13421.03 126.48 o 0 8 2 337.69 325.48 9.11 o 2 8 2 40.46 51.72 5.19 o 4 8 2 2759.48 2632.24 35.48 o 6 8 2 3280.96 3290.71 43.73 o 8 8 2 1859.07 1921.64 30.35 o 10 8 2 5.57 24.98 7.17 o 12 8 2 297.98 317.95 14.78 o -11 9 2 726.44 668.21 22.19 o -9 9 2 35.16 32.51 5.47 o -7 9 2 648.97 708.24 20.45 o -5 9 2 421.72 410.17 9.72 o -3 9 2 1224.44 1220.40 21.13 o -1 9 2 2575.25 2477.49 34.69 o 1 9 2 1504.77 1356.24 27.41 o 3 9 2 173.56 185.45 8.76 o 5 9 2 600.37 607.32 13.83 o 7 9 2 52.41 57.10 4.79 o 9 9 2 1636.74 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