#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:19:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181159 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/38/2223888.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_2223888_Fobs loop_ _publ_author_name 'Hosseinian, Akram' 'Mahjoub, Ali Reza' _publ_section_title ; 2,2'-Diamino-5,5'-dimethyl-4,4'-bi-1,3-thiazolium tetrachloridozincate(II) ; _journal_coeditor_code LH2898 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1456 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.754 _cell_angle_beta 89.126 _cell_angle_gamma 62.496 _cell_length_a 8.9149 _cell_length_b 9.6487 _cell_length_c 11.7361 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.7820 _cod_data_source_file lh2898Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' H22 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.19 _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 0 449.76 456.68 15.29 o 2 0 0 1812.80 1713.06 46.90 o 3 0 0 426.34 425.82 11.11 o 4 0 0 1475.67 1406.69 34.15 o 5 0 0 62.27 49.89 8.88 o 6 0 0 232.45 217.12 14.31 o 7 0 0 1637.83 1620.58 40.98 o 8 0 0 2013.42 2010.02 50.73 o 9 0 0 384.26 356.15 17.37 o -9 1 0 7.34 9.16 3.39 o -8 1 0 52.61 54.08 4.55 o -7 1 0 1074.38 1065.03 28.59 o -6 1 0 11.36 14.85 2.36 o -5 1 0 1730.50 1755.78 43.14 o -4 1 0 4110.75 4106.76 96.35 o -3 1 0 2541.22 2538.13 59.93 o -2 1 0 7142.90 7004.45 161.89 o -1 1 0 8569.28 8132.98 392.34 o 0 1 0 36.06 30.00 1.25 o 1 1 0 1297.84 1267.56 32.17 o 2 1 0 6175.57 5675.05 150.02 o 3 1 0 20.74 23.02 1.41 o 4 1 0 4203.32 4328.18 81.68 o 5 1 0 647.91 667.00 13.81 o 6 1 0 88.56 83.10 5.59 o 7 1 0 534.37 511.26 14.97 o 8 1 0 152.52 159.87 7.12 o 9 1 0 401.44 401.06 13.73 o 10 1 0 17.90 14.91 3.41 o -8 2 0 3.66 5.35 2.84 o -7 2 0 65.34 60.82 4.73 o -6 2 0 5551.68 5502.51 130.27 o -5 2 0 958.02 908.93 24.10 o -4 2 0 3.20 9.85 2.08 o -3 2 0 389.98 401.78 13.99 o -2 2 0 1112.39 1119.46 27.29 o -1 2 0 358.24 381.73 9.88 o 0 2 0 4961.02 4568.67 340.17 o 1 2 0 10891.22 10832.10 877.77 o 2 2 0 8.05 23.60 1.02 o 3 2 0 2072.50 1997.69 38.13 o 4 2 0 640.34 660.10 13.45 o 5 2 0 1859.23 1906.59 36.94 o 6 2 0 1891.91 1903.31 37.18 o 7 2 0 26.76 29.57 3.82 o 8 2 0 43.64 43.28 3.51 o 9 2 0 253.80 240.50 17.64 o 10 2 0 2207.93 2183.31 55.71 o -7 3 0 1488.10 1445.55 41.19 o -6 3 0 381.38 368.33 12.56 o -5 3 0 5.10 11.76 3.43 o -4 3 0 339.98 351.15 10.91 o -3 3 0 994.42 1041.08 26.45 o -2 3 0 108.36 130.59 4.65 o -1 3 0 163.10 194.50 7.05 o 0 3 0 543.08 484.22 23.73 o 1 3 0 6115.88 6594.46 152.47 o 2 3 0 2759.47 2863.74 66.82 o 3 3 0 4332.58 4105.64 77.51 o 4 3 0 159.65 179.54 5.34 o 5 3 0 3915.70 3898.09 74.03 o 6 3 0 3767.92 3778.16 72.06 o 7 3 0 255.12 247.90 14.02 o 8 3 0 486.17 474.85 14.38 o 9 3 0 315.52 314.64 11.20 o 10 3 0 1080.00 1073.64 29.88 o 11 3 0 36.99 37.92 4.58 o -7 4 0 183.99 160.85 12.98 o -6 4 0 61.07 52.38 4.68 o -5 4 0 828.44 864.55 24.05 o -4 4 0 3180.13 3188.89 76.82 o -3 4 0 1650.12 1696.09 74.46 o -2 4 0 6.12 9.13 5.38 o -1 4 0 1773.21 1787.89 45.91 o 0 4 0 3668.65 3774.37 127.47 o 1 4 0 225.83 233.94 6.54 o 2 4 0 2003.21 2130.32 50.18 o 3 4 0 36.16 58.91 9.33 o 4 4 0 19373.22 19390.65 361.60 o 5 4 0 2621.23 2782.60 53.49 o 6 4 0 11.72 11.00 1.55 o 7 4 0 660.14 658.66 17.29 o 8 4 0 77.96 75.46 4.40 o 9 4 0 624.23 617.19 18.28 o 10 4 0 160.86 145.33 7.36 o 11 4 0 990.79 1005.27 42.38 o -6 5 0 621.46 592.10 28.51 o -5 5 0 7.53 11.45 4.86 o -4 5 0 198.22 185.81 12.15 o -3 5 0 1931.36 2053.90 70.49 o -2 5 0 970.63 911.95 28.01 o -1 5 0 1726.01 1635.40 40.04 o 0 5 0 2053.73 2159.02 51.69 o 1 5 0 339.85 327.85 9.14 o 2 5 0 5308.90 5959.84 138.35 o 3 5 0 3335.36 3201.61 110.89 o 4 5 0 4846.85 4731.25 110.49 o 5 5 0 115.24 142.37 5.28 o 6 5 0 3665.66 3642.98 70.01 o 7 5 0 103.13 102.16 4.16 o 8 5 0 2001.97 2040.50 50.41 o 9 5 0 12.17 14.54 2.81 o 10 5 0 110.62 105.44 6.06 o 11 5 0 16.22 9.52 3.13 o -5 6 0 164.75 149.87 12.43 o -4 6 0 655.12 674.24 30.26 o -3 6 0 58.93 56.14 6.87 o -2 6 0 2885.88 3174.74 111.42 o -1 6 0 1350.23 1611.65 59.33 o 0 6 0 802.81 811.42 49.38 o 1 6 0 4.45 21.02 3.68 o 2 6 0 242.63 260.86 7.83 o 3 6 0 709.35 746.10 19.08 o 4 6 0 1407.97 1229.64 52.73 o 5 6 0 827.13 819.11 31.38 o 6 6 0 27.95 34.73 2.82 o 7 6 0 394.21 414.12 12.61 o 8 6 0 578.12 617.11 17.76 o 9 6 0 855.67 844.89 23.56 o 10 6 0 1011.76 1052.76 29.09 o 11 6 0 120.77 104.65 6.59 o -4 7 0 194.07 204.59 14.79 o -3 7 0 565.03 590.23 27.81 o -2 7 0 806.82 863.35 36.34 o -1 7 0 572.83 619.88 27.69 o 0 7 0 663.16 774.54 32.58 o 1 7 0 3.69 -0.62 2.50 o 2 7 0 41.55 36.91 5.13 o 3 7 0 3.98 4.37 2.77 o 4 7 0 39.46 36.90 2.50 o 5 7 0 10.02 33.72 3.82 o 6 7 0 0.63 2.94 2.25 o 7 7 0 3709.86 3799.92 90.90 o 8 7 0 17.15 14.54 2.64 o 9 7 0 644.80 631.90 18.82 o 10 7 0 1665.20 1665.82 43.40 o 11 7 0 117.57 103.26 6.72 o -2 8 0 11.12 6.38 5.55 o -1 8 0 132.99 138.68 11.87 o 0 8 0 1557.24 1854.92 69.94 o 1 8 0 262.94 335.90 18.13 o 2 8 0 704.81 795.17 33.28 o 3 8 0 3291.02 3533.71 122.55 o 4 8 0 224.50 204.40 11.53 o 5 8 0 77.36 69.05 6.18 o 6 8 0 576.80 515.81 21.78 o 7 8 0 59.36 58.59 9.06 o 8 8 0 2486.59 2733.18 94.31 o 9 8 0 2146.72 2211.28 57.39 o 10 8 0 9.06 6.55 2.97 o -1 9 0 73.42 82.64 10.96 o 0 9 0 794.07 987.23 42.60 o 1 9 0 1952.83 2469.64 91.44 o 2 9 0 619.85 710.96 31.86 o 3 9 0 390.89 382.30 19.74 o 4 9 0 2445.22 2519.30 89.82 o 5 9 0 15.26 9.50 3.75 o 6 9 0 29.19 20.12 4.37 o 7 9 0 465.73 454.50 20.79 o 8 9 0 2983.48 3146.88 110.62 o 9 9 0 39.46 25.74 6.45 o 10 9 0 962.43 1011.94 41.02 o 1 10 0 297.03 320.32 20.42 o 2 10 0 72.42 75.43 10.27 o 3 10 0 1882.78 2069.27 77.83 o 4 10 0 744.10 785.77 34.03 o 5 10 0 8.61 4.72 3.95 o 6 10 0 28.00 20.88 5.48 o 7 10 0 728.91 714.85 30.69 o 8 10 0 414.70 382.26 19.46 o 9 10 0 230.62 186.99 12.85 o 4 11 0 698.96 691.95 32.56 o 5 11 0 9.37 6.45 4.86 o 6 11 0 247.40 224.01 14.79 o 7 11 0 9.87 4.58 4.65 o -9 -10 1 1226.10 1257.87 50.40 o -8 -10 1 343.91 305.31 17.23 o -7 -10 1 69.59 66.82 7.77 o -6 -10 1 4.81 1.11 3.95 o -5 -10 1 988.53 932.32 38.80 o -4 -10 1 130.65 97.45 9.86 o -3 -10 1 35.68 41.97 8.19 o -2 -10 1 1027.70 1109.15 47.51 o -10 -9 1 31.56 54.25 13.25 o -9 -9 1 372.08 443.89 23.34 o -8 -9 1 6.19 8.32 4.58 o -7 -9 1 295.58 269.72 14.86 o -6 -9 1 2306.75 2265.02 81.31 o -5 -9 1 940.51 918.44 36.99 o -4 -9 1 451.81 397.34 19.67 o -3 -9 1 62.87 63.77 8.12 o -2 -9 1 160.65 158.27 12.70 o -1 -9 1 130.15 132.36 12.01 o 0 -9 1 433.77 470.54 25.64 o -10 -8 1 32.77 30.72 4.22 o -9 -8 1 517.43 521.18 25.69 o -8 -8 1 1480.46 1783.52 66.56 o -7 -8 1 987.26 930.23 36.73 o -6 -8 1 427.22 373.72 17.45 o -5 -8 1 1528.49 1443.53 53.19 o -4 -8 1 9.10 6.17 3.40 o -3 -8 1 26.86 30.87 5.20 o -2 -8 1 177.09 172.12 11.80 o -1 -8 1 593.27 663.83 30.19 o 0 -8 1 1556.03 1886.91 71.95 o 1 -8 1 1977.55 2401.05 89.26 o 2 -8 1 162.39 171.52 13.95 o -11 -7 1 356.45 346.92 13.25 o -10 -7 1 415.49 411.71 14.19 o -9 -7 1 478.74 462.08 14.94 o -8 -7 1 646.04 647.75 24.77 o -7 -7 1 189.95 167.79 7.09 o -6 -7 1 1049.46 1065.50 31.32 o -5 -7 1 301.53 303.65 14.24 o -4 -7 1 4986.18 5031.10 170.26 o -3 -7 1 4211.43 4434.55 151.22 o -2 -7 1 20.03 11.86 3.89 o -1 -7 1 1129.42 1276.92 49.13 o 0 -7 1 110.88 113.07 9.65 o 1 -7 1 208.94 244.07 15.00 o 2 -7 1 197.20 216.34 14.58 o 3 -7 1 575.79 609.75 29.07 o -11 -6 1 296.64 291.04 11.68 o -10 -6 1 8.81 10.30 3.04 o -9 -6 1 175.22 196.25 8.19 o -8 -6 1 910.24 907.41 24.54 o -7 -6 1 315.91 298.27 9.90 o -6 -6 1 2.35 2.70 1.59 o -5 -6 1 3840.17 3898.43 116.68 o -4 -6 1 424.91 360.13 11.23 o -3 -6 1 1244.04 1268.17 31.06 o -2 -6 1 289.76 343.66 15.78 o 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203.62 9.11 o 1 -4 1 1507.99 1540.76 37.79 o 2 -4 1 133.72 120.08 6.91 o 3 -4 1 108.95 116.39 8.54 o 4 -4 1 485.58 463.78 14.02 o 5 -4 1 992.14 1017.50 40.98 o 6 -4 1 824.37 812.30 35.22 o -11 -3 1 117.94 107.61 6.99 o -10 -3 1 541.11 502.77 16.42 o -9 -3 1 195.82 205.00 8.42 o -8 -3 1 3163.32 3193.71 76.97 o -7 -3 1 173.76 157.98 6.16 o -6 -3 1 1648.02 1703.22 41.48 o -5 -3 1 0.21 4.72 3.40 o -4 -3 1 4673.52 4601.89 107.11 o -3 -3 1 1216.44 1231.55 32.40 o -1 -3 1 165.98 141.97 5.18 o 0 -3 1 2700.09 2460.14 57.81 o 1 -3 1 5275.09 5141.34 119.49 o 2 -3 1 253.15 263.40 12.09 o 3 -3 1 351.53 356.33 19.09 o 4 -3 1 336.21 293.50 9.56 o 5 -3 1 749.10 764.02 21.28 o 6 -3 1 256.62 242.35 9.44 o 7 -3 1 254.10 249.45 10.37 o -10 -2 1 65.29 60.41 5.33 o -9 -2 1 356.17 354.73 12.33 o -8 -2 1 2.10 7.40 4.09 o -7 -2 1 963.98 932.07 24.46 o -6 -2 1 1203.94 1262.54 31.49 o -5 -2 1 3224.72 3126.10 73.60 o -4 -2 1 167.63 143.84 4.66 o -3 -2 1 1732.54 1732.21 40.92 o -2 -2 1 70.80 94.63 3.89 o 0 -2 1 6201.27 6048.01 141.35 o 1 -2 1 8528.61 7715.19 406.05 o 2 -2 1 842.68 885.77 22.02 o 3 -2 1 36.21 38.58 2.31 o 4 -2 1 247.52 221.90 7.49 o 5 -2 1 956.15 929.46 24.68 o 6 -2 1 139.81 130.69 6.25 o 7 -2 1 148.71 134.90 6.85 o 8 -2 1 49.98 45.44 5.00 o -10 -1 1 1.55 9.80 4.68 o -9 -1 1 591.05 576.85 17.84 o -8 -1 1 541.22 584.77 17.30 o -7 -1 1 9.60 17.30 7.80 o -6 -1 1 709.99 743.89 19.75 o -5 -1 1 1336.16 1334.74 32.78 o -4 -1 1 987.37 1004.98 26.05 o -3 -1 1 3925.73 3930.64 91.33 o -2 -1 1 1315.74 1256.64 41.35 o -1 -1 1 1141.90 1235.26 40.52 o 0 -1 1 207.47 188.90 12.41 o 1 -1 1 251.00 288.53 7.46 o 2 -1 1 3463.33 3334.91 77.87 o 3 -1 1 1245.00 1258.03 30.67 o 4 -1 1 453.38 435.98 12.22 o 5 -1 1 3544.48 3441.93 81.91 o 6 -1 1 687.50 678.87 19.09 o 7 -1 1 7.04 5.40 2.60 o 8 -1 1 1037.33 1028.76 32.19 o 9 -1 1 166.46 152.62 9.41 o -10 0 1 335.08 300.90 15.42 o -9 0 1 386.95 374.87 13.39 o -8 0 1 13.08 8.07 2.40 o -7 0 1 1091.86 1063.07 28.06 o -6 0 1 243.10 230.87 12.16 o -5 0 1 6092.73 6064.25 172.79 o -4 0 1 889.09 899.19 22.44 o -3 0 1 1504.86 1599.76 38.01 o -2 0 1 195.12 189.07 5.17 o -1 0 1 2730.04 2631.71 85.34 o 0 0 1 6.38 16.86 0.90 o 1 0 1 5398.44 4975.62 225.90 o 2 0 1 3333.91 3362.03 78.20 o 3 0 1 9694.08 9508.71 219.48 o 4 0 1 4034.48 4105.56 96.09 o 5 0 1 502.51 453.83 12.86 o 6 0 1 244.22 264.24 6.89 o 7 0 1 479.80 485.01 22.81 o 8 0 1 3.83 2.50 2.25 o 9 0 1 484.53 479.37 30.03 o -9 1 1 422.74 394.32 14.73 o -8 1 1 737.65 743.33 21.83 o -7 1 1 194.67 231.50 8.88 o -6 1 1 1099.34 1086.01 28.31 o -5 1 1 5.08 8.00 1.63 o -4 1 1 1216.85 1185.67 36.67 o -3 1 1 2995.71 2990.81 70.19 o -2 1 1 2050.14 1871.81 44.07 o -1 1 1 5141.54 4805.67 145.31 o 0 1 1 2062.03 2009.26 61.02 o 1 1 1 5.52 16.32 0.67 o 2 1 1 6602.59 6996.60 160.92 o 3 1 1 3798.18 3935.83 74.14 o 4 1 1 305.92 371.73 8.11 o 5 1 1 7080.05 7348.36 175.11 o 6 1 1 792.39 773.26 16.29 o 7 1 1 261.85 240.92 8.67 o 8 1 1 57.18 43.86 3.83 o 9 1 1 1382.48 1344.30 35.97 o 10 1 1 42.25 38.27 4.76 o -8 2 1 3.52 2.17 2.48 o -7 2 1 76.21 63.06 4.70 o -6 2 1 866.60 877.90 24.05 o -5 2 1 711.83 725.34 19.81 o -4 2 1 1231.98 1196.25 30.04 o -3 2 1 1308.54 1370.91 33.50 o -2 2 1 4545.84 4401.60 102.49 o -1 2 1 6576.61 6332.99 309.17 o 0 2 1 1877.52 1703.41 79.50 o 1 2 1 3940.50 3711.66 110.41 o 2 2 1 6582.78 6215.87 174.52 o 3 2 1 4452.99 4545.86 85.52 o 4 2 1 7017.86 7293.09 136.74 o 5 2 1 6436.02 6721.59 126.32 o 6 2 1 414.39 439.59 9.99 o 7 2 1 142.35 119.60 5.38 o 8 2 1 310.73 336.91 11.32 o 9 2 1 427.02 409.10 13.79 o 10 2 1 38.80 33.49 4.32 o -8 3 1 122.21 111.51 11.45 o -7 3 1 808.32 792.15 23.36 o -6 3 1 9.45 14.62 2.76 o -5 3 1 451.55 455.73 14.00 o -4 3 1 504.08 469.22 13.73 o -3 3 1 204.81 198.13 6.73 o -2 3 1 1427.81 1618.55 39.16 o -1 3 1 981.56 1036.67 25.28 o 0 3 1 1961.11 1904.72 60.73 o 1 3 1 2427.40 2472.20 46.96 o 2 3 1 58.29 81.36 5.28 o 3 3 1 5009.69 4927.17 92.85 o 4 3 1 670.66 617.45 12.81 o 5 3 1 749.50 727.71 15.12 o 6 3 1 2570.64 2730.69 52.69 o 7 3 1 661.28 646.88 14.28 o 8 3 1 1263.43 1333.30 34.36 o 9 3 1 1942.03 1981.70 50.04 o 10 3 1 20.73 19.81 4.41 o -7 4 1 347.09 353.98 34.84 o -6 4 1 3.53 3.93 2.81 o -5 4 1 2418.82 2432.83 60.23 o -4 4 1 31.99 28.00 2.95 o -3 4 1 6.33 6.44 1.59 o -2 4 1 1397.08 1537.23 37.76 o -1 4 1 3802.10 3582.12 84.05 o 0 4 1 247.03 203.37 6.71 o 1 4 1 48.70 49.59 7.32 o 2 4 1 941.28 1024.19 37.10 o 3 4 1 643.75 676.57 17.25 o 4 4 1 1647.73 1695.82 33.17 o 5 4 1 2792.23 2991.33 57.41 o 6 4 1 770.06 716.95 15.34 o 7 4 1 1410.04 1455.14 34.06 o 8 4 1 932.28 933.70 24.99 o 9 4 1 12.04 15.07 2.77 o 10 4 1 46.52 50.93 4.76 o 11 4 1 259.41 235.65 10.50 o -6 5 1 1315.63 1279.16 51.61 o -5 5 1 232.30 237.31 14.69 o -4 5 1 349.78 354.25 11.93 o -3 5 1 20.59 15.03 3.12 o -2 5 1 735.09 756.34 24.81 o -1 5 1 2907.76 3215.31 76.24 o 0 5 1 532.58 552.71 14.62 o 1 5 1 1336.39 1343.38 32.62 o 2 5 1 2809.03 2983.81 114.80 o 3 5 1 2550.84 2608.27 61.82 o 4 5 1 1322.22 1381.04 33.76 o 5 5 1 332.06 307.02 7.61 o 6 5 1 1405.46 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