#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201859.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_2201859_Fobs loop_ _publ_author_name 'Wang, Ruihu' 'Hong, Maochun' 'Luo, Junhua' 'Han, Lei' 'Lin, Zhenzhong' 'Cao, Rong' _publ_section_title ; catena-Poly[[bis(3-aminobenzoic acid-\kN)cadmium(II)]-di-\m-thiocyanato-\k^4^N:S;S:N] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m152 _journal_page_last m154 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.730 _cell_angle_gamma 90.000 _cell_length_a 14.6733 _cell_length_b 5.8547 _cell_length_c 22.3503 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8399 _[local]_cod_data_source_file cf6242Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ww in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.74 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -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 0 266.37 657.65 98.04 o 4 0 0 244764.25 232057.31 4110.16 o 6 0 0 4612.74 4824.28 189.45 o 8 0 0 18156.18 18731.58 345.73 o 10 0 0 2972.92 2927.51 172.91 o 12 0 0 2506.31 2510.06 111.69 o 14 0 0 718.37 823.17 81.90 o 16 0 0 400.78 501.35 79.42 o 1 1 0 1420.07 1346.02 23.11 o 2 1 0 40885.25 43095.14 541.97 o 3 1 0 2393.75 2531.54 58.27 o 4 1 0 373.51 331.69 9.28 o 5 1 0 261.67 193.26 10.18 o 6 1 0 12481.71 11994.02 326.21 o 7 1 0 4433.95 4394.26 81.92 o 8 1 0 826.74 765.64 35.36 o 9 1 0 88.75 91.76 15.88 o 10 1 0 1056.95 1057.18 36.62 o 11 1 0 922.71 890.63 38.20 o 12 1 0 499.00 510.02 34.98 o 13 1 0 231.09 261.58 44.17 o 14 1 0 742.54 821.66 57.12 o 15 1 0 30.10 35.04 62.05 o 16 1 0 21.82 48.33 44.76 o 17 1 0 56.36 78.34 54.00 o 0 2 0 3875.26 3647.27 108.38 o 1 2 0 1409.24 1246.65 42.54 o 2 2 0 106.88 103.40 10.85 o 3 2 0 64.70 54.00 13.92 o 4 2 0 586.21 518.94 13.91 o 5 2 0 133.08 142.18 17.40 o 6 2 0 465.51 404.47 17.77 o 7 2 0 450.76 449.42 19.11 o 8 2 0 831.28 782.28 30.66 o 9 2 0 52.28 35.01 19.28 o 10 2 0 621.93 539.17 32.34 o 11 2 0 190.81 202.93 31.06 o 12 2 0 975.25 804.49 40.68 o 13 2 0 782.46 644.57 76.03 o 14 2 0 189.90 198.75 47.73 o 15 2 0 27.15 -43.82 43.82 o 16 2 0 324.42 179.62 51.22 o 1 3 0 6883.33 7130.69 112.41 o 2 3 0 4395.77 4098.52 57.95 o 3 3 0 4959.53 4758.29 112.01 o 4 3 0 13.04 -8.97 9.19 o 5 3 0 993.03 984.75 22.56 o 6 3 0 1553.89 1459.79 57.08 o 7 3 0 3493.41 3398.62 65.36 o 8 3 0 75.96 90.16 19.89 o 9 3 0 3.06 -28.39 28.39 o 10 3 0 476.61 422.79 33.11 o 11 3 0 819.13 766.61 50.60 o 12 3 0 97.91 15.24 37.16 o 13 3 0 11.14 -29.39 40.84 o 14 3 0 147.37 70.71 132.78 o 15 3 0 88.50 14.01 51.98 o 0 4 0 24.35 20.68 29.78 o 1 4 0 12685.65 12261.02 298.66 o 2 4 0 1.44 -46.74 46.74 o 3 4 0 5621.87 5433.59 115.99 o 4 4 0 237.17 195.40 39.43 o 5 4 0 11619.36 11150.94 299.90 o 6 4 0 159.73 172.26 32.37 o 7 4 0 1318.17 1183.35 57.08 o 8 4 0 165.33 66.18 32.76 o 9 4 0 4111.89 4047.56 109.20 o 10 4 0 33.70 65.48 39.73 o 11 4 0 69.79 33.88 41.80 o 12 4 0 16.10 101.76 54.60 o 13 4 0 1386.14 1222.07 120.79 o 14 4 0 13.71 7.36 46.12 o 1 5 0 2458.98 2182.81 66.35 o 2 5 0 25.67 -27.71 27.71 o 3 5 0 2005.67 1906.95 92.66 o 4 5 0 384.89 365.67 52.95 o 5 5 0 278.56 213.45 53.78 o 6 5 0 314.92 193.59 59.57 o 7 5 0 1039.05 982.84 84.39 o 8 5 0 117.52 112.51 58.74 o 9 5 0 2.57 17.37 53.78 o 10 5 0 249.38 183.66 67.01 o 11 5 0 537.71 464.95 80.25 o 12 5 0 0.03 15.72 66.18 o 0 6 0 340.67 342.51 66.18 o 1 6 0 337.81 388.21 80.66 o 2 6 0 3.13 -46.33 46.33 o 3 6 0 475.71 441.78 66.18 o 4 6 0 290.54 221.72 60.39 o 5 6 0 697.05 639.51 78.59 o 6 6 0 4.03 -46.33 46.33 o 7 6 0 397.63 277.15 71.15 o 8 6 0 383.79 343.33 81.90 o -17 0 1 66.45 67.84 63.70 o -15 0 1 720.97 752.03 86.04 o -13 0 1 579.15 566.71 62.05 o -11 0 1 4704.21 4582.61 120.79 o -9 0 1 1205.17 1163.39 45.09 o -7 0 1 22781.97 21958.63 649.44 o -5 0 1 2949.43 2942.49 62.30 o -3 0 1 13644.12 14491.87 378.49 o -1 0 1 783.71 190.28 8.27 o 1 0 1 26127.92 19287.58 3286.90 o 3 0 1 3873.24 4168.59 128.65 o 5 0 1 30639.15 31687.72 569.19 o 7 0 1 6799.08 7192.62 140.49 o 9 0 1 12529.22 13308.35 252.62 o 11 0 1 2118.12 2285.86 99.28 o 13 0 1 3282.75 3231.47 130.72 o 15 0 1 524.41 655.23 74.46 o 17 0 1 77.55 -52.95 60.39 o -17 1 1 0.72 -4.55 46.21 o -16 1 1 0.59 -11.05 109.20 o -15 1 1 353.75 338.03 53.48 o -14 1 1 374.35 439.15 49.05 o -13 1 1 285.80 325.84 44.28 o -12 1 1 479.17 446.29 43.38 o -11 1 1 823.21 788.43 75.66 o -10 1 1 262.73 262.18 28.26 o -9 1 1 2670.14 2587.64 56.24 o -8 1 1 3754.58 3450.37 119.39 o -7 1 1 619.58 541.03 17.20 o -6 1 1 2026.65 1937.40 32.66 o -5 1 1 21327.99 21174.38 271.41 o -4 1 1 5655.93 5303.67 82.80 o -3 1 1 121.02 135.74 21.85 o -2 1 1 4251.34 4398.00 68.21 o -1 1 1 7501.78 7587.24 113.04 o 0 1 1 644.05 649.86 14.09 o 1 1 1 347.48 337.91 13.97 o 2 1 1 4740.43 4880.78 101.02 o 3 1 1 8085.99 9258.27 139.99 o 4 1 1 14898.61 16275.87 242.68 o 5 1 1 5073.06 5381.19 82.16 o 6 1 1 4366.38 4255.64 84.32 o 7 1 1 778.30 749.57 19.71 o 8 1 1 1203.79 1215.09 27.29 o 9 1 1 1510.80 1504.62 41.67 o 10 1 1 640.90 612.98 30.24 o 11 1 1 1267.47 1405.77 73.28 o 12 1 1 138.11 127.79 29.38 o 13 1 1 334.25 354.96 42.12 o 14 1 1 52.08 -0.04 34.46 o 15 1 1 207.29 264.81 50.88 o 16 1 1 73.81 102.72 47.37 o 17 1 1 49.45 17.87 49.81 o -16 2 1 775.05 780.58 98.45 o -15 2 1 22.05 70.75 44.10 o -14 2 1 117.25 79.76 32.49 o -13 2 1 365.13 326.15 44.42 o -12 2 1 3063.09 3110.27 71.63 o -11 2 1 1136.74 1014.13 42.22 o -10 2 1 11.21 -19.47 19.47 o -9 2 1 197.77 129.23 22.15 o -8 2 1 2971.69 2851.03 100.26 o -7 2 1 9683.22 9913.63 173.98 o -6 2 1 3622.22 3355.64 84.40 o -5 2 1 372.94 382.19 27.81 o -4 2 1 698.70 636.50 18.84 o -3 2 1 12099.81 12497.12 188.23 o -2 2 1 3230.48 3168.74 53.35 o -1 2 1 14.55 6.16 7.01 o 0 2 1 1728.51 1604.76 28.48 o 1 2 1 3803.26 3922.88 63.79 o 2 2 1 370.20 354.89 9.82 o 3 2 1 133.72 119.09 17.06 o 4 2 1 492.84 441.13 13.54 o 5 2 1 1012.64 989.28 19.88 o 6 2 1 673.09 671.84 24.46 o 7 2 1 13.07 9.18 15.96 o 8 2 1 1077.32 1020.53 38.70 o 9 2 1 1438.40 1469.33 43.49 o 10 2 1 71.39 128.06 30.57 o 11 2 1 59.48 30.26 24.31 o 12 2 1 740.36 693.95 40.43 o 13 2 1 1284.34 1201.78 91.92 o 14 2 1 98.74 103.28 43.91 o 15 2 1 41.18 -67.23 78.18 o 16 2 1 44.99 24.59 48.89 o -15 3 1 72.50 44.14 53.58 o -14 3 1 322.77 292.20 57.02 o -13 3 1 617.77 588.08 59.35 o -12 3 1 0.23 -48.81 48.81 o -11 3 1 220.00 165.44 35.11 o -10 3 1 718.12 833.46 68.33 o -9 3 1 3178.75 3346.55 69.99 o -8 3 1 218.59 117.61 21.40 o -7 3 1 152.07 89.90 17.22 o -6 3 1 5326.21 5403.07 89.08 o -5 3 1 6569.92 6774.64 94.57 o -4 3 1 1420.05 1333.85 26.36 o -3 3 1 1386.93 1378.55 68.19 o -2 3 1 7915.44 8172.59 161.75 o -1 3 1 6854.29 6876.59 108.67 o 0 3 1 5158.04 5260.72 108.22 o 1 3 1 771.35 731.03 22.61 o 2 3 1 7207.65 7407.88 117.23 o 3 3 1 4077.01 4030.53 73.92 o 4 3 1 3328.43 3233.30 49.07 o 5 3 1 391.92 414.77 16.50 o 6 3 1 3148.52 3060.87 90.63 o 7 3 1 2044.99 1924.01 55.06 o 8 3 1 3749.30 3653.49 71.90 o 9 3 1 161.35 151.94 37.96 o 10 3 1 416.17 390.65 37.60 o 11 3 1 934.93 794.26 84.80 o 12 3 1 1897.91 1663.09 75.67 o 13 3 1 88.24 114.58 84.39 o 14 3 1 88.37 178.48 50.88 o 15 3 1 288.51 325.58 60.00 o -14 4 1 17.86 -48.97 48.97 o -13 4 1 0.93 103.05 56.66 o -12 4 1 1150.55 1169.39 79.42 o -11 4 1 114.24 119.86 66.18 o -10 4 1 310.78 211.91 42.34 o -9 4 1 0.75 13.81 33.55 o -8 4 1 4386.52 4185.14 107.00 o -7 4 1 676.76 662.26 44.26 o -6 4 1 3280.48 3053.25 81.25 o -5 4 1 5.47 22.14 23.43 o -4 4 1 12641.50 13160.25 253.25 o -3 4 1 1806.87 1790.93 54.76 o -2 4 1 9456.34 8801.24 174.59 o -1 4 1 572.44 567.46 32.16 o 0 4 1 13772.68 13558.36 258.52 o 1 4 1 672.86 662.43 39.71 o 2 4 1 11179.38 10642.35 207.05 o 3 4 1 251.47 230.94 28.01 o 4 4 1 3214.74 3085.16 60.22 o 5 4 1 134.76 35.70 25.79 o 6 4 1 10906.46 10775.69 214.99 o 7 4 1 25.42 34.31 50.88 o 8 4 1 555.34 538.69 45.27 o 9 4 1 149.06 50.47 53.36 o 10 4 1 4161.82 3995.24 109.01 o 11 4 1 42.16 -18.64 35.04 o 12 4 1 31.43 -16.64 60.39 o 13 4 1 94.76 52.79 60.39 o 14 4 1 1042.81 969.99 197.73 o -12 5 1 0.88 -14.89 66.18 o -11 5 1 1.37 20.68 73.63 o -10 5 1 835.81 929.07 98.45 o -9 5 1 232.86 198.55 68.67 o -8 5 1 136.68 167.12 66.18 o -7 5 1 113.67 160.50 63.70 o -6 5 1 1993.74 1908.60 100.93 o -5 5 1 452.85 330.92 64.53 o -4 5 1 285.53 225.03 53.78 o -3 5 1 469.27 508.28 133.61 o -2 5 1 1967.84 2099.57 113.76 o -1 5 1 103.95 64.02 28.59 o 0 5 1 1626.89 1587.33 67.01 o 1 5 1 428.54 312.32 32.76 o 2 5 1 2443.56 2346.15 148.09 o 3 5 1 70.68 156.36 52.95 o 4 5 1 2646.68 2529.92 112.51 o 5 5 1 54.80 -25.65 41.37 o 6 5 1 968.27 922.45 81.90 o 7 5 1 0.70 -46.33 46.33 o 8 5 1 1508.00 1293.91 91.83 o 9 5 1 3.59 -46.33 46.33 o 10 5 1 205.34 167.12 65.36 o 11 5 1 3.93 -41.37 65.36 o 12 5 1 634.91 714.80 100.10 o -8 6 1 794.06 752.03 91.83 o -7 6 1 442.87 220.06 70.32 o -6 6 1 557.21 464.12 81.90 o -5 6 1 4.58 -47.16 47.16 o -4 6 1 1322.04 1185.54 86.87 o -3 6 1 372.50 428.55 77.77 o -2 6 1 842.61 924.93 79.42 o -1 6 1 4.43 11.65 33.77 o 0 6 1 958.85 930.23 106.31 o 1 6 1 299.15 311.90 59.57 o 2 6 1 222.26 160.50 50.47 o 3 6 1 20.77 58.74 50.47 o 4 6 1 615.30 475.70 67.01 o 5 6 1 219.81 225.86 63.70 o 6 6 1 343.71 248.19 75.29 o 7 6 1 2.61 28.13 66.18 o 8 6 1 702.04 685.84 97.62 o -16 0 2 112.64 109.20 67.01 o -14 0 2 1234.24 1204.56 88.52 o -12 0 2 94.50 116.65 51.29 o -10 0 2 5657.04 5546.60 118.33 o -8 0 2 198.16 154.59 42.61 o -6 0 2 32026.99 32988.86 594.60 o -4 0 2 1596.41 1600.02 48.81 o -2 0 2 19368.51 21371.91 540.23 o 0 0 2 22.88 83.56 6.62 o 2 0 2 34842.22 36631.19 706.52 o 4 0 2 3052.38 2946.05 59.86 o 6 0 2 52633.57 55049.41 984.36 o 8 0 2 2906.57 2796.26 65.96 o 10 0 2 7767.08 7940.58 160.21 o 12 0 2 1801.53 1595.88 84.39 o 14 0 2 1421.93 1338.59 91.83 o 16 0 2 430.98 562.57 85.21 o -17 1 2 113.13 82.48 50.05 o -16 1 2 79.60 121.52 54.40 o -15 1 2 1.97 27.86 88.52 o -14 1 2 240.41 197.35 47.16 o -13 1 2 707.36 703.13 39.37 o -12 1 2 912.67 896.51 40.26 o -11 1 2 317.63 244.64 26.49 o -10 1 2 552.42 484.33 28.85 o -9 1 2 1039.73 955.23 26.48 o -8 1 2 1273.08 1249.49 27.98 o -7 1 2 2852.04 2799.18 45.44 o -6 1 2 2235.84 2171.17 36.00 o -5 1 2 564.38 503.95 46.24 o -4 1 2 1783.31 1565.28 60.45 o -3 1 2 7452.51 7416.04 195.95 o -2 1 2 2309.76 2347.73 47.65 o -1 1 2 1675.95 1766.40 58.33 o 0 1 2 39740.20 38452.13 558.72 o 1 1 2 21059.37 21800.68 275.62 o 2 1 2 1008.49 996.62 16.21 o 3 1 2 7896.52 8064.23 122.79 o 4 1 2 38437.06 39562.95 578.78 o 5 1 2 6117.12 6080.94 97.58 o 6 1 2 6.80 -18.58 18.58 o 7 1 2 395.70 274.30 35.09 o 8 1 2 13199.04 13619.69 180.15 o 9 1 2 107.48 100.22 20.03 o 10 1 2 219.53 216.65 37.61 o 11 1 2 13.97 -36.10 36.10 o 12 1 2 2073.20 2125.72 56.45 o 13 1 2 54.43 105.23 43.02 o 14 1 2 404.07 501.19 49.99 o 15 1 2 0.52 -3.11 39.77 o 16 1 2 56.27 64.34 47.80 o 17 1 2 66.30 71.37 71.15 o -16 2 2 306.70 458.16 170.84 o -15 2 2 4.35 -60.99 113.34 o -14 2 2 1185.24 1255.66 129.63 o -13 2 2 227.69 212.30 34.77 o -12 2 2 699.10 680.10 39.19 o -11 2 2 1021.46 982.37 40.79 o -10 2 2 3375.86 3293.16 82.96 o -9 2 2 488.51 395.63 26.40 o -8 2 2 299.71 285.26 15.86 o -7 2 2 7781.48 7694.11 116.87 o -6 2 2 5945.55 5816.85 82.62 o -5 2 2 990.06 1001.16 40.14 o -4 2 2 531.52 528.33 18.62 o -3 2 2 4297.11 4258.19 69.91 o -2 2 2 3101.81 3095.44 60.14 o -1 2 2 1980.90 1918.22 35.17 o 0 2 2 306.66 290.47 9.01 o 1 2 2 1131.10 993.07 25.03 o 2 2 2 7366.58 7362.72 97.30 o 3 2 2 6614.69 6815.77 91.47 o 4 2 2 1184.29 1126.13 21.01 o 5 2 2 45.23 27.62 14.55 o 6 2 2 11806.11 11792.39 183.05 o 7 2 2 12577.30 12966.82 201.85 o 8 2 2 2087.30 2162.05 48.92 o 9 2 2 11.91 -19.14 19.14 o 10 2 2 3473.42 3251.14 69.38 o 11 2 2 2819.68 2698.30 63.80 o 12 2 2 95.16 103.41 27.50 o 13 2 2 81.26 50.78 29.49 o 14 2 2 791.75 882.42 60.53 o 15 2 2 391.10 469.69 58.69 o 16 2 2 27.20 2.25 52.95 o -15 3 2 144.94 317.61 62.01 o -14 3 2 51.75 7.04 67.01 o -13 3 2 434.90 461.71 56.39 o -12 3 2 2721.11 2541.03 162.15 o -11 3 2 1042.88 997.10 44.29 o -10 3 2 119.85 91.34 27.03 o -9 3 2 963.36 860.85 36.96 o -8 3 2 6953.21 7018.80 146.81 o -7 3 2 1945.88 1794.59 45.49 o -6 3 2 63.33 47.96 15.05 o -5 3 2 4880.54 4929.34 125.05 o -4 3 2 4252.29 4099.78 76.55 o -3 3 2 432.32 380.57 18.84 o -2 3 2 2193.79 2113.98 48.21 o -1 3 2 6454.29 5995.21 95.97 o 0 3 2 285.81 234.93 49.22 o 1 3 2 2601.72 2626.58 49.33 o 2 3 2 860.53 694.95 42.51 o 3 3 2 2912.58 2575.70 49.47 o 4 3 2 167.71 135.44 21.37 o 5 3 2 5097.23 5041.12 72.02 o 6 3 2 528.71 473.15 23.35 o 7 3 2 2344.07 2088.33 72.30 o 8 3 2 534.77 395.07 27.35 o 9 3 2 1956.17 1747.70 46.81 o 10 3 2 119.59 129.46 65.77 o 11 3 2 278.76 334.15 45.53 o 12 3 2 293.72 262.91 48.89 o 13 3 2 916.30 835.51 99.28 o 14 3 2 1.66 93.80 46.04 o 15 3 2 0.58 -94.44 98.86 o -14 4 2 98.82 40.99 51.32 o -13 4 2 206.36 216.79 61.22 o -12 4 2 27.65 27.82 47.29 o -11 4 2 689.73 721.60 62.07 o -10 4 2 192.94 223.84 46.44 o -9 4 2 569.98 593.10 52.30 o -8 4 2 32.99 -11.03 32.68 o -7 4 2 2159.66 2133.10 70.28 o -6 4 2 80.40 88.06 31.01 o -5 4 2 1155.04 1127.74 83.56 o -4 4 2 46.50 22.46 37.23 o -3 4 2 4363.20 4418.12 99.85 o -2 4 2 387.34 311.90 28.14 o -1 4 2 5121.11 5086.69 141.06 o 0 4 2 218.73 173.68 26.31 o 1 4 2 7034.74 6653.75 136.89 o 2 4 2 426.54 383.27 35.57 o 3 4 2 8197.57 7981.89 129.80 o 4 4 2 222.41 211.61 52.80 o 5 4 2 2140.58 1972.04 60.89 o 6 4 2 46.68 41.33 28.26 o 7 4 2 8115.89 7589.30 161.71 o 8 4 2 23.87 23.99 29.83 o 9 4 2 170.70 171.57 66.60 o 10 4 2 19.20 -30.67 30.67 o 11 4 2 2676.58 2772.34 90.97 o 12 4 2 150.92 41.35 40.75 o 13 4 2 37.32 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