#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224580.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_2224580_Fobs loop_ _publ_author_name 'Zhang, Jun-Hong' 'Ma, Chun-Lin' 'Zhang, Ru-Fen' 'Wang, Hai-Zeng' 'Fu, Guo-Jia' _publ_section_title ; catena-Poly[[(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato)sodium]di-\m-aqua-\k^4^O:O] ; _journal_coeditor_code CI2968 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m15 _journal_volume 66 _journal_year 2010 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.027 _cell_angle_gamma 90.000 _cell_length_a 7.5794 _cell_length_b 6.9736 _cell_length_c 8.6879 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file ci2968Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090519h in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.16 _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' '-x, -y, -z' 'x, -y-1/2, 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 0 458.76 472.22 3.80 o 2 0 0 175.16 172.70 2.29 o 3 0 0 2497.99 2583.29 17.53 o 4 0 0 899.72 962.18 11.00 o 5 0 0 195.28 192.33 3.63 o 6 0 0 271.11 251.07 7.24 o 7 0 0 3.35 1.03 1.29 o 8 0 0 56.72 56.67 4.12 o 1 1 0 809.50 866.62 5.53 o 2 1 0 659.26 656.54 3.97 o 3 1 0 3238.08 3308.09 15.52 o 4 1 0 263.15 266.66 2.74 o 5 1 0 154.48 142.76 3.71 o 6 1 0 18.20 18.59 1.36 o 7 1 0 12.26 10.56 1.61 o 8 1 0 47.89 52.30 2.83 o 0 2 0 11482.78 11405.63 104.35 o 1 2 0 71.37 62.87 1.03 o 2 2 0 282.41 271.83 1.98 o 3 2 0 35.09 35.49 0.88 o 4 2 0 186.91 197.22 2.54 o 5 2 0 14.46 12.75 1.31 o 6 2 0 3.32 1.43 0.73 o 7 2 0 46.62 46.34 2.01 o 8 2 0 15.55 11.35 1.89 o 1 3 0 434.07 478.63 7.99 o 2 3 0 266.43 250.52 2.32 o 3 3 0 1583.64 1590.89 8.90 o 4 3 0 176.04 178.77 3.16 o 5 3 0 96.01 89.43 2.43 o 6 3 0 13.02 8.56 1.59 o 7 3 0 9.76 9.72 1.53 o 8 3 0 27.02 31.27 2.85 o 0 4 0 7633.40 7553.16 67.63 o 1 4 0 88.37 91.92 3.70 o 2 4 0 3.24 3.39 0.52 o 3 4 0 514.32 525.05 5.79 o 4 4 0 294.92 295.41 4.44 o 5 4 0 69.15 63.37 2.20 o 6 4 0 104.84 95.29 2.85 o 7 4 0 2.22 0.98 0.87 o 1 5 0 104.25 105.97 4.40 o 2 5 0 95.55 101.60 4.72 o 3 5 0 583.74 596.58 8.45 o 4 5 0 80.78 79.99 2.50 o 5 5 0 37.15 36.02 1.83 o 6 5 0 2.65 2.26 1.25 o 7 5 0 4.20 4.31 1.74 o 0 6 0 1172.77 1171.27 17.32 o 1 6 0 0.06 0.35 0.89 o 2 6 0 15.68 13.74 1.79 o 3 6 0 9.84 10.90 3.80 o 4 6 0 40.16 35.69 3.53 o 5 6 0 3.53 2.73 1.39 o 6 6 0 2.24 2.17 1.41 o 1 7 0 30.02 27.45 8.25 o 2 7 0 26.77 27.02 5.48 o 3 7 0 164.15 166.31 8.21 o 4 7 0 37.80 39.96 2.93 o 1 8 0 11.30 13.65 2.97 o 2 8 0 0.62 0.67 1.25 o -8 0 1 6.42 7.32 2.39 o -7 0 1 4.91 2.01 1.55 o -6 0 1 17.76 14.96 2.39 o -5 0 1 1364.03 1338.44 11.56 o -4 0 1 566.90 551.77 5.87 o -3 0 1 514.78 510.11 5.05 o -2 0 1 2003.21 2103.90 15.33 o -1 0 1 393.80 424.60 2.85 o 0 0 1 818.61 844.27 6.20 o 1 0 1 201.48 196.70 2.22 o 2 0 1 136.43 132.81 2.65 o 3 0 1 36.49 40.48 2.41 o 4 0 1 762.67 784.46 7.87 o 5 0 1 56.92 58.49 2.10 o 6 0 1 280.17 276.70 5.02 o 7 0 1 37.38 38.00 3.25 o 8 0 1 125.76 128.48 6.15 o -8 1 1 20.09 17.11 2.14 o -7 1 1 444.75 445.21 11.20 o -6 1 1 204.19 193.90 3.47 o -5 1 1 1.21 1.43 0.58 o -4 1 1 197.17 217.22 2.30 o -3 1 1 0.53 0.03 0.22 o -2 1 1 3427.89 3463.78 18.99 o -1 1 1 493.26 533.98 6.41 o 0 1 1 590.16 627.04 4.13 o 1 1 1 197.20 209.31 2.67 o 2 1 1 13.55 8.17 0.51 o 3 1 1 32.43 38.77 0.98 o 4 1 1 169.65 158.53 2.21 o 5 1 1 737.54 725.83 5.73 o 6 1 1 100.74 90.69 2.46 o 7 1 1 247.45 257.24 13.41 o 8 1 1 4.06 1.35 1.18 o -8 2 1 0.01 -0.83 0.98 o -7 2 1 125.98 117.47 3.06 o -6 2 1 139.47 136.63 4.25 o -5 2 1 688.49 676.94 7.21 o -4 2 1 1933.01 1950.50 12.80 o -3 2 1 21.68 20.96 1.23 o -2 2 1 607.93 601.86 4.97 o -1 2 1 3905.79 3947.98 42.79 o 0 2 1 3152.10 3243.45 21.28 o 1 2 1 881.25 862.46 12.98 o 2 2 1 2560.12 2597.81 35.92 o 3 2 1 595.09 612.01 7.04 o 4 2 1 279.85 280.59 3.06 o 5 2 1 507.80 507.19 5.78 o 6 2 1 542.86 540.63 7.91 o 7 2 1 57.75 57.72 2.25 o 8 2 1 15.81 12.71 2.64 o -8 3 1 12.12 11.87 2.35 o -7 3 1 278.91 291.66 5.11 o -6 3 1 122.74 121.54 3.03 o -5 3 1 1.27 1.54 0.71 o -4 3 1 132.48 131.15 2.71 o -3 3 1 3.18 -0.20 0.45 o -2 3 1 1623.91 1585.34 14.12 o -1 3 1 62.04 78.44 1.56 o 0 3 1 321.08 314.94 5.77 o 1 3 1 90.01 88.40 1.70 o 2 3 1 29.22 28.72 0.84 o 3 3 1 6.79 12.20 0.72 o 4 3 1 90.49 90.36 2.26 o 5 3 1 401.92 404.47 5.31 o 6 3 1 75.38 68.39 2.33 o 7 3 1 161.27 173.67 3.95 o -7 4 1 1.92 0.61 0.91 o -6 4 1 9.49 10.87 1.38 o -5 4 1 503.61 501.76 8.21 o -4 4 1 196.86 195.55 6.16 o -3 4 1 103.95 100.98 2.43 o -2 4 1 502.91 496.09 6.51 o -1 4 1 34.73 36.01 1.28 o 0 4 1 158.37 167.60 4.67 o 1 4 1 58.16 55.89 1.51 o 2 4 1 73.86 73.15 1.53 o 3 4 1 20.57 18.51 1.24 o 4 4 1 280.17 273.65 5.08 o 5 4 1 31.44 30.35 1.59 o 6 4 1 125.89 131.75 5.82 o 7 4 1 14.91 20.99 7.82 o -7 5 1 128.42 134.69 3.82 o -6 5 1 44.26 41.46 2.76 o -5 5 1 0.42 -0.44 0.73 o -4 5 1 65.40 61.93 3.88 o -3 5 1 0.20 -0.79 0.67 o -2 5 1 542.96 526.05 25.90 o -1 5 1 18.41 17.55 3.08 o 0 5 1 109.72 107.39 3.24 o 1 5 1 27.60 28.49 1.27 o 2 5 1 25.01 25.78 1.37 o 3 5 1 8.05 6.40 1.34 o 4 5 1 45.91 46.42 5.48 o 5 5 1 163.44 156.08 4.73 o 6 5 1 27.87 28.69 2.68 o -6 6 1 28.15 30.41 4.93 o -5 6 1 106.76 115.06 4.19 o -4 6 1 251.28 261.71 9.79 o -3 6 1 1.50 -0.20 0.89 o -2 6 1 65.56 66.12 2.77 o -1 6 1 230.71 228.92 3.90 o 0 6 1 259.19 257.16 8.03 o 1 6 1 62.83 64.83 2.57 o 2 6 1 231.70 242.87 7.38 o 3 6 1 76.44 76.33 3.32 o 4 6 1 61.53 57.31 2.99 o 5 6 1 90.64 92.29 3.90 o -4 7 1 25.14 25.40 7.63 o -3 7 1 0.09 -0.66 1.08 o -2 7 1 146.85 166.11 4.71 o -1 7 1 3.73 3.43 1.95 o 0 7 1 22.37 25.29 2.59 o 1 7 1 8.94 6.46 2.09 o 2 7 1 8.67 8.76 3.28 o 3 7 1 8.49 3.99 1.49 o 4 7 1 15.60 15.65 2.64 o -2 8 1 23.30 1.84 2.28 o -1 8 1 12.15 14.27 3.33 o 1 8 1 5.99 5.40 3.90 o 2 8 1 8.36 13.41 5.29 o -9 0 2 298.31 337.12 10.86 o -8 0 2 110.22 112.16 5.75 o -7 0 2 121.68 129.26 5.72 o -6 0 2 61.63 63.18 3.70 o -5 0 2 240.23 235.13 3.92 o -4 0 2 855.52 880.23 8.09 o -3 0 2 266.01 253.77 3.34 o -2 0 2 1443.47 1491.84 8.80 o -1 0 2 1613.47 1693.23 14.29 o 0 0 2 1807.76 1844.08 14.41 o 1 0 2 325.92 308.33 3.33 o 2 0 2 96.47 98.10 2.01 o 3 0 2 421.21 397.30 4.96 o 4 0 2 239.21 236.31 4.10 o 5 0 2 1601.21 1619.12 22.81 o 6 0 2 28.54 36.71 1.98 o 7 0 2 13.67 15.39 2.81 o 8 0 2 130.66 129.88 6.25 o -8 1 2 155.15 168.71 7.03 o -7 1 2 293.47 299.33 6.23 o -6 1 2 385.87 363.90 4.87 o -5 1 2 118.87 119.49 2.49 o -4 1 2 723.67 721.72 4.53 o -3 1 2 0.15 1.15 0.26 o -2 1 2 0.13 -1.01 0.67 o -1 1 2 16.86 16.45 0.50 o 0 1 2 1390.13 1450.79 15.03 o 1 1 2 169.94 181.04 1.70 o 2 1 2 1239.68 1305.66 7.20 o 3 1 2 1874.99 1939.55 10.34 o 4 1 2 47.28 47.08 1.59 o 5 1 2 90.96 87.45 1.92 o 6 1 2 149.44 148.49 3.21 o 7 1 2 181.84 200.29 11.30 o 8 1 2 10.37 6.35 1.66 o -8 2 2 8.37 8.96 1.72 o -7 2 2 278.15 264.58 5.03 o -6 2 2 94.17 98.96 2.63 o -5 2 2 8.42 7.71 1.38 o -4 2 2 63.49 53.59 2.63 o -3 2 2 334.25 311.01 3.69 o -2 2 2 45.37 50.06 1.16 o -1 2 2 13.34 13.67 0.56 o 0 2 2 2038.99 1983.04 9.78 o 1 2 2 784.97 780.01 5.90 o 2 2 2 269.26 296.10 3.53 o 3 2 2 122.65 123.80 1.93 o 4 2 2 992.96 997.76 7.00 o 5 2 2 595.90 591.60 6.40 o 6 2 2 14.07 15.80 1.45 o 7 2 2 10.43 8.30 1.88 o 8 2 2 33.08 28.11 4.02 o -8 3 2 108.58 100.58 4.02 o -7 3 2 209.20 207.43 4.33 o -6 3 2 257.83 246.04 5.24 o -5 3 2 94.68 90.06 2.44 o -4 3 2 417.44 412.37 5.02 o -3 3 2 0.15 0.39 0.46 o -2 3 2 0.32 -0.22 0.33 o -1 3 2 9.48 9.33 1.65 o 0 3 2 593.26 597.54 5.21 o 1 3 2 35.72 31.94 1.16 o 2 3 2 687.69 666.34 5.96 o 3 3 2 1104.10 1117.27 6.47 o 4 3 2 39.97 34.85 1.47 o 5 3 2 53.66 53.04 1.94 o 6 3 2 98.05 98.23 3.62 o 7 3 2 115.03 123.09 8.88 o -7 4 2 46.56 43.43 2.14 o -6 4 2 28.57 30.06 1.90 o -5 4 2 66.73 66.34 4.05 o -4 4 2 334.98 318.05 4.66 o -3 4 2 113.11 106.15 2.50 o -2 4 2 238.65 228.00 3.08 o -1 4 2 370.18 375.51 10.85 o 0 4 2 689.51 686.64 16.34 o 1 4 2 25.02 23.66 1.16 o 2 4 2 36.34 35.15 1.19 o 3 4 2 82.78 85.93 1.89 o 4 4 2 100.88 95.65 3.38 o 5 4 2 660.67 695.44 23.75 o 6 4 2 7.71 5.72 1.41 o 7 4 2 9.87 9.31 1.83 o -7 5 2 87.92 100.05 3.31 o -6 5 2 116.46 112.63 4.51 o -5 5 2 49.17 48.95 2.11 o -4 5 2 177.69 172.91 4.85 o -3 5 2 0.69 -0.50 0.77 o -2 5 2 3.23 6.68 7.43 o -1 5 2 2.06 1.32 0.61 o 0 5 2 228.14 221.08 3.70 o 1 5 2 3.09 2.82 0.74 o 2 5 2 233.27 222.33 3.18 o 3 5 2 437.22 420.95 7.28 o 4 5 2 23.69 24.62 2.33 o 5 5 2 28.96 29.44 2.64 o 6 5 2 44.68 40.48 2.71 o -6 6 2 9.80 15.12 3.46 o -5 6 2 2.11 2.25 1.25 o -4 6 2 19.76 18.61 3.45 o -3 6 2 45.04 49.01 2.50 o -2 6 2 0.97 1.21 0.92 o -1 6 2 4.13 3.56 1.29 o 0 6 2 259.02 258.76 4.16 o 1 6 2 47.41 43.35 1.75 o 2 6 2 23.13 22.26 3.32 o 3 6 2 15.03 17.43 2.11 o 4 6 2 144.11 149.23 5.05 o 5 6 2 112.59 122.82 4.62 o -4 7 2 56.30 67.62 4.43 o -3 7 2 1.21 0.14 1.78 o -2 7 2 0.62 1.16 1.70 o -1 7 2 0.24 1.06 1.06 o 0 7 2 39.27 39.90 1.87 o 1 7 2 0.32 0.02 1.55 o 2 7 2 58.98 64.01 3.18 o 3 7 2 124.73 123.17 4.54 o 4 7 2 7.63 7.41 2.48 o -1 8 2 33.24 38.78 2.91 o 1 8 2 0.52 -0.05 1.84 o -8 0 3 21.57 20.38 3.38 o -7 0 3 0.02 -0.69 1.20 o -6 0 3 102.31 98.09 4.60 o -5 0 3 1382.18 1342.47 9.33 o -4 0 3 40.39 31.82 1.49 o -3 0 3 18.63 16.53 0.81 o -2 0 3 11.18 14.85 0.76 o -1 0 3 558.68 629.23 4.78 o 0 0 3 3767.22 3733.73 24.49 o 1 0 3 124.55 101.11 1.97 o 2 0 3 42.28 53.11 1.62 o 3 0 3 1725.85 1698.96 13.60 o 4 0 3 124.19 118.98 3.03 o 5 0 3 37.97 36.58 1.93 o 6 0 3 82.48 74.32 2.84 o 7 0 3 47.98 52.26 3.77 o -8 1 3 85.06 87.15 3.67 o -7 1 3 0.80 -0.76 0.83 o -6 1 3 532.12 523.10 8.85 o -5 1 3 528.22 533.01 8.42 o -4 1 3 73.36 70.14 1.59 o -3 1 3 115.70 96.24 1.22 o -2 1 3 4763.87 4820.61 17.73 o -1 1 3 6.11 6.40 0.42 o 0 1 3 331.94 323.83 3.58 o 1 1 3 321.69 365.96 3.40 o 2 1 3 224.62 239.21 2.49 o 3 1 3 624.99 644.30 12.16 o 4 1 3 44.31 39.39 1.41 o 5 1 3 51.70 48.03 2.34 o 6 1 3 76.20 75.88 4.69 o 7 1 3 150.16 159.52 4.64 o -8 2 3 2.26 0.81 1.11 o -7 2 3 0.02 -0.71 0.88 o -6 2 3 1.18 0.93 0.95 o -5 2 3 347.63 333.14 7.92 o -4 2 3 57.71 51.84 1.65 o -3 2 3 656.97 691.89 4.78 o -2 2 3 839.80 864.96 5.44 o -1 2 3 212.38 213.74 2.18 o 0 2 3 268.28 259.58 3.24 o 1 2 3 1698.44 1682.86 36.57 o 2 2 3 22.66 22.84 0.96 o 3 2 3 296.61 286.29 3.13 o 4 2 3 22.53 19.31 1.00 o 5 2 3 51.46 46.65 2.35 o 6 2 3 0.78 1.15 1.02 o 7 2 3 157.19 162.60 4.88 o -8 3 3 53.23 57.28 3.43 o -7 3 3 0.45 -1.08 0.73 o -6 3 3 360.56 357.98 5.36 o -5 3 3 326.90 333.77 5.94 o -4 3 3 40.25 39.70 2.59 o -3 3 3 32.30 30.42 1.55 o -2 3 3 2601.20 2602.31 13.18 o -1 3 3 0.19 -0.30 0.29 o 0 3 3 94.93 96.29 1.46 o 1 3 3 128.54 120.84 3.34 o 2 3 3 87.83 85.95 2.55 o 3 3 3 405.87 397.25 5.50 o 4 3 3 33.94 29.11 1.50 o 5 3 3 33.28 30.14 2.06 o 6 3 3 52.81 50.37 2.75 o 7 3 3 111.10 110.02 4.26 o -7 4 3 0.69 -0.16 1.03 o -6 4 3 38.67 33.77 2.14 o -5 4 3 503.61 480.36 7.57 o -4 4 3 24.64 23.36 3.89 o -3 4 3 10.80 9.04 1.24 o -2 4 3 2.11 2.47 0.52 o -1 4 3 81.59 72.54 2.01 o 0 4 3 815.08 792.66 7.14 o 1 4 3 95.25 89.02 2.22 o 2 4 3 7.38 8.39 1.02 o 3 4 3 540.81 539.85 6.39 o 4 4 3 42.16 42.02 2.41 o 5 4 3 22.79 19.03 2.17 o 6 4 3 26.67 26.43 2.64 o -7 5 3 0.77 0.00 1.13 o -6 5 3 188.93 185.12 8.17 o -5 5 3 150.79 142.31 5.79 o -4 5 3 9.62 6.36 4.56 o -3 5 3 18.56 19.26 2.38 o -2 5 3 912.92 937.17 8.39 o -1 5 3 3.00 1.49 0.67 o 0 5 3 42.62 37.74 1.80 o 1 5 3 53.09 45.52 1.92 o 2 5 3 42.23 39.15 1.69 o 3 5 3 170.48 169.03 4.72 o 4 5 3 18.56 15.79 2.12 o 5 5 3 18.53 18.65 4.78 o 6 5 3 17.18 18.45 2.95 o -6 6 3 0.06 1.36 1.36 o -5 6 3 62.83 43.08 30.45 o -4 6 3 14.37 17.18 2.75 o -3 6 3 71.19 69.49 3.11 o -2 6 3 95.65 95.13 3.43 o -1 6 3 7.43 6.67 1.40 o 0 6 3 66.03 60.50 2.15 o 1 6 3 183.13 183.97 3.65 o 2 6 3 0.03 0.21 0.98 o 3 6 3 56.27 51.68 2.87 o 4 6 3 2.82 2.90 1.33 o -4 7 3 1.45 3.58 2.36 o -3 7 3 4.90 5.02 1.56 o -2 7 3 236.52 252.51 6.07 o -1 7 3 0.88 0.72 1.11 o 0 7 3 6.10 6.69 1.50 o 1 7 3 13.64 16.60 2.93 o 2 7 3 7.83 6.02 1.67 o 3 7 3 56.90 56.27 3.25 o -8 0 4 59.64 62.79 4.49 o -7 0 4 109.90 105.96 5.32 o -6 0 4 0.14 0.29 1.22 o -5 0 4 111.82 99.99 2.17 o -4 0 4 934.20 878.33 6.99 o -3 0 4 445.15 504.75 4.78 o -2 0 4 624.77 610.07 5.82 o -1 0 4 25.47 29.69 1.68 o 0 0 4 6.14 3.28 0.84 o 1 0 4 95.86 95.39 2.14 o 2 0 4 0.13 -0.56 0.37 o 3 0 4 752.30 784.29 8.33 o 4 0 4 5.92 4.34 2.16 o 5 0 4 209.27 221.17 4.76 o 6 0 4 63.63 63.23 4.03 o -8 1 4 30.58 35.28 4.17 o -7 1 4 256.39 260.83 5.93 o -6 1 4 708.91 719.45 8.80 o -5 1 4 97.55 95.12 1.99 o -4 1 4 242.95 245.30 2.79 o -3 1 4 45.81 42.28 0.94 o -2 1 4 948.64 981.15 5.08 o -1 1 4 235.06 220.80 2.39 o 0 1 4 1128.03 1151.10 17.75 o 1 1 4 1204.72 1243.28 14.72 o 2 1 4 111.44 106.91 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