#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/71/2227143.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_2227143_Fobs loop_ _publ_author_name 'Fettouhi, Mohammed' 'Riaz Malik, Muhammad' 'Ali, Saqib' 'A. Isab, Anvarhusein' 'Ahmad, Saeed' _publ_section_title ; Dicyanidobis(thiourea-\kS)cadmium(II) monohydrate ; _journal_coeditor_code ZL2290 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m997 _journal_volume 66 _journal_year 2010 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.738 _cell_angle_gamma 90.000 _cell_length_a 10.5955 _cell_length_b 4.0782 _cell_length_c 13.4127 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7494 _[local]_cod_data_source_file zl2290Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R71 in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 135.30 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 13640.77 12805.12 202.56 o 4 0 0 1399.79 1439.55 27.04 o 6 0 0 747.44 727.24 9.34 o 8 0 0 3208.05 3213.96 38.24 o 10 0 0 2829.30 2859.32 34.60 o 12 0 0 494.33 497.16 11.30 o 0 1 0 4725.41 4056.47 49.68 o 1 1 0 897.66 847.61 6.37 o 2 1 0 6399.22 6261.45 63.65 o 3 1 0 2069.30 2123.58 15.64 o 4 1 0 3496.01 3475.82 25.41 o 5 1 0 4991.54 5187.72 43.58 o 6 1 0 2619.58 2638.27 19.57 o 7 1 0 905.68 956.63 8.67 o 8 1 0 807.97 784.21 8.04 o 9 1 0 104.09 84.39 1.59 o 10 1 0 521.32 505.21 5.37 o 11 1 0 102.22 102.71 2.71 o 12 1 0 385.78 378.38 4.95 o 13 1 0 158.50 165.42 3.37 o 0 2 0 419.52 488.61 5.61 o 1 2 0 2590.83 2591.57 19.07 o 2 2 0 742.73 714.09 5.99 o 3 2 0 434.25 446.54 3.71 o 4 2 0 1475.99 1403.33 10.66 o 5 2 0 397.33 414.07 3.59 o 6 2 0 804.34 782.45 6.34 o 7 2 0 456.23 480.05 4.51 o 8 2 0 147.30 134.30 1.98 o 9 2 0 873.73 888.37 10.58 o 10 2 0 20.01 19.26 1.33 o 11 2 0 236.31 235.92 4.17 o 12 2 0 130.57 125.89 4.40 o 0 3 0 1224.23 1163.72 12.84 o 1 3 0 1321.35 1338.72 11.22 o 2 3 0 87.96 77.26 1.31 o 3 3 0 911.62 919.82 9.58 o 4 3 0 34.85 34.73 1.11 o 5 3 0 238.44 234.17 3.01 o 6 3 0 47.47 47.44 1.53 o 7 3 0 366.18 360.31 4.66 o 8 3 0 207.71 201.56 3.24 o 9 3 0 409.00 398.89 5.89 o 10 3 0 179.56 179.61 3.79 o 11 3 0 94.94 92.90 2.63 o 0 4 0 23.25 17.86 1.94 o 1 4 0 64.31 62.51 1.75 o 2 4 0 0.49 0.71 0.65 o 3 4 0 743.80 756.20 8.72 o 4 4 0 0.23 -0.13 0.71 o 5 4 0 746.86 765.17 8.22 o 6 4 0 4.29 2.92 0.69 o 7 4 0 225.68 232.06 4.09 o 8 4 0 5.27 4.47 0.88 o 9 4 0 4.73 4.21 0.88 o 0 5 0 100.35 94.35 3.95 o 1 5 0 117.15 124.44 3.27 o 2 5 0 17.62 18.54 1.64 o 3 5 0 28.27 30.96 1.83 o 4 5 0 6.95 6.45 1.36 o 5 5 0 48.67 51.37 2.27 o -13 0 1 221.32 216.29 5.57 o -11 0 1 2214.60 2233.25 27.75 o -9 0 1 1476.69 1464.82 18.40 o -7 0 1 1540.85 1643.41 20.08 o -5 0 1 1627.45 1686.67 20.23 o -3 0 1 9516.53 9639.42 164.77 o -1 0 1 12147.22 12490.86 464.06 o 1 0 1 5851.16 5549.77 705.31 o 3 0 1 3.23 3.65 0.50 o 5 0 1 1677.25 1653.04 17.84 o 7 0 1 3934.28 3947.50 40.93 o 9 0 1 946.60 970.95 12.67 o 11 0 1 276.10 286.95 5.07 o 13 0 1 9.81 10.08 1.39 o -13 1 1 332.34 331.56 4.66 o -12 1 1 2.22 0.93 0.54 o -11 1 1 254.01 241.48 3.26 o -10 1 1 23.49 15.71 0.90 o -9 1 1 683.28 684.85 7.33 o -8 1 1 10.41 14.22 0.82 o -7 1 1 1885.54 1944.26 16.85 o -6 1 1 1178.60 1150.27 10.34 o -5 1 1 5875.84 6017.89 43.78 o -4 1 1 842.89 824.57 6.38 o -3 1 1 5149.70 5094.22 37.00 o -2 1 1 1466.89 1572.86 11.63 o -1 1 1 4417.72 4244.51 31.97 o 0 1 1 754.37 829.90 6.25 o 1 1 1 2279.76 2294.40 18.28 o 2 1 1 250.09 255.89 2.27 o 3 1 1 3824.96 3719.37 27.11 o 4 1 1 2547.66 2636.14 22.32 o 5 1 1 3230.71 3268.91 24.01 o 6 1 1 194.70 209.34 2.18 o 7 1 1 1136.52 1147.26 9.54 o 8 1 1 0.13 1.90 1.00 o 9 1 1 644.55 639.34 6.33 o 10 1 1 102.80 91.15 2.02 o 11 1 1 397.43 398.57 5.00 o 12 1 1 356.44 353.23 4.72 o 13 1 1 282.45 296.53 5.03 o -13 2 1 186.16 189.62 3.92 o -12 2 1 262.08 263.11 4.61 o -11 2 1 1.51 1.00 0.66 o -10 2 1 630.83 627.81 8.14 o -9 2 1 126.42 125.25 2.44 o -8 2 1 378.13 388.72 4.60 o -7 2 1 778.89 769.83 6.76 o -6 2 1 142.99 148.51 1.95 o -5 2 1 1972.85 1936.90 14.59 o -4 2 1 299.01 293.07 2.67 o -3 2 1 1961.19 1885.28 14.10 o -2 2 1 3164.93 3175.36 23.32 o -1 2 1 893.29 815.35 6.34 o 0 2 1 2938.21 2794.72 21.89 o 1 2 1 596.79 574.24 4.59 o 2 2 1 1939.77 1984.97 15.99 o 3 2 1 3319.02 3276.27 24.10 o 4 2 1 205.98 220.96 2.21 o 5 2 1 1608.65 1592.33 12.85 o 6 2 1 1243.98 1277.16 10.59 o 7 2 1 448.33 444.74 4.73 o 8 2 1 844.19 846.19 8.98 o 9 2 1 464.67 457.67 6.23 o 10 2 1 365.98 357.55 5.34 o 11 2 1 209.55 190.47 3.67 o 12 2 1 45.41 43.11 1.81 o -11 3 1 134.83 128.77 3.10 o -10 3 1 413.03 401.51 6.05 o -9 3 1 47.95 40.91 1.70 o -8 3 1 809.34 824.38 9.08 o -7 3 1 5.82 8.03 0.84 o -6 3 1 428.55 437.99 4.85 o -5 3 1 112.88 111.23 1.89 o -4 3 1 655.82 657.37 6.56 o -3 3 1 419.68 402.40 3.98 o -2 3 1 1671.54 1715.12 14.17 o -1 3 1 644.71 608.46 5.08 o 0 3 1 1337.44 1337.21 10.31 o 1 3 1 101.48 85.24 1.54 o 2 3 1 1370.34 1332.83 12.15 o 3 3 1 24.08 26.61 0.99 o 4 3 1 651.03 638.18 7.07 o 5 3 1 14.43 15.73 0.99 o 6 3 1 318.32 308.16 3.77 o 7 3 1 448.97 443.77 5.48 o 8 3 1 435.40 426.11 5.40 o 9 3 1 185.66 179.14 3.51 o 10 3 1 177.85 182.02 3.67 o 11 3 1 3.27 2.53 0.81 o -9 4 1 0.15 -0.40 0.72 o -8 4 1 271.90 277.31 4.25 o -7 4 1 1.18 1.73 0.65 o -6 4 1 662.38 692.84 7.36 o -5 4 1 1.41 2.00 1.09 o -4 4 1 437.40 427.39 5.61 o -3 4 1 39.41 36.43 1.49 o -2 4 1 34.81 36.94 1.45 o -1 4 1 7.89 8.64 1.16 o 0 4 1 140.00 135.06 3.06 o 1 4 1 0.60 1.37 0.91 o 2 4 1 600.11 604.26 7.26 o 3 4 1 24.20 24.78 1.33 o 4 4 1 694.33 707.65 8.32 o 5 4 1 3.97 4.28 0.71 o 6 4 1 32.06 30.82 1.39 o 7 4 1 14.47 11.46 1.05 o 8 4 1 4.79 4.37 1.50 o 9 4 1 15.25 12.98 1.29 o -5 5 1 11.63 11.67 1.48 o -4 5 1 32.87 31.80 1.89 o -3 5 1 52.73 50.59 2.22 o -2 5 1 84.01 89.16 2.78 o -1 5 1 105.78 100.66 3.87 o 0 5 1 108.51 113.01 3.10 o 1 5 1 15.73 14.07 1.52 o 2 5 1 30.30 33.00 1.91 o 3 5 1 0.31 0.20 1.01 o 4 5 1 10.45 12.52 1.56 o 5 5 1 7.01 4.78 0.96 o -14 0 2 436.09 454.20 9.55 o -12 0 2 970.88 1002.28 16.95 o -10 0 2 1676.30 1698.07 21.33 o -8 0 2 529.31 550.50 7.71 o -6 0 2 4391.45 4681.07 54.79 o -4 0 2 14389.91 14815.02 277.36 o -2 0 2 4502.43 4917.13 52.22 o 0 0 2 3048.71 3182.04 107.89 o 2 0 2 259.47 225.51 2.82 o 4 0 2 8767.29 8815.48 108.54 o 6 0 2 7752.83 8046.70 84.40 o 8 0 2 2542.41 2630.63 31.54 o 10 0 2 104.82 98.82 2.50 o 12 0 2 245.61 254.59 5.88 o -13 1 2 2.45 2.71 1.05 o -12 1 2 225.81 215.72 3.39 o -11 1 2 82.43 80.70 1.76 o -10 1 2 605.61 610.46 6.28 o -9 1 2 434.62 432.88 4.66 o -8 1 2 2323.41 2372.21 22.29 o -7 1 2 1682.08 1694.46 14.82 o -6 1 2 3294.24 3278.32 24.20 o -5 1 2 356.51 347.21 3.01 o -4 1 2 1829.90 1765.87 13.17 o -3 1 2 299.64 326.20 2.74 o -2 1 2 1106.41 1118.44 8.39 o -1 1 2 2773.12 2717.67 19.86 o 0 1 2 3196.14 3220.84 23.55 o 1 1 2 18305.09 17260.97 238.76 o 2 1 2 9240.14 9035.88 72.16 o 3 1 2 1997.71 2059.20 15.20 o 4 1 2 3361.83 3418.29 26.81 o 5 1 2 93.31 105.83 1.87 o 6 1 2 1355.38 1387.48 10.60 o 7 1 2 4.82 6.13 0.81 o 8 1 2 418.01 432.37 4.85 o 9 1 2 164.38 158.42 2.47 o 10 1 2 664.80 656.22 7.18 o 11 1 2 666.81 673.39 7.52 o 12 1 2 411.07 420.82 5.38 o 13 1 2 42.66 36.80 1.88 o -13 2 2 222.31 221.73 4.31 o -12 2 2 16.41 15.16 1.31 o -11 2 2 400.54 400.13 5.95 o -10 2 2 80.15 76.86 2.11 o -9 2 2 261.89 252.02 3.47 o -8 2 2 1310.79 1288.93 11.63 o -7 2 2 33.38 41.67 1.40 o -6 2 2 760.92 741.55 6.09 o -5 2 2 1653.36 1713.19 13.01 o -4 2 2 74.55 64.65 1.02 o -3 2 2 3160.74 3181.09 23.42 o -2 2 2 547.34 532.43 4.65 o -1 2 2 3933.78 3947.60 28.84 o 0 2 2 1500.44 1430.92 10.76 o 1 2 2 271.87 295.25 2.84 o 2 2 2 4826.82 4768.66 40.55 o 3 2 2 349.23 352.80 3.70 o 4 2 2 964.83 969.59 8.09 o 5 2 2 1355.56 1346.16 11.86 o 6 2 2 5.71 6.06 0.84 o 7 2 2 1489.91 1512.67 13.76 o 8 2 2 62.30 62.54 2.63 o 9 2 2 335.18 326.10 4.90 o 10 2 2 358.01 347.48 5.30 o 11 2 2 10.71 9.31 1.08 o 12 2 2 126.81 121.59 2.99 o -11 3 2 186.78 186.24 4.30 o -10 3 2 48.34 42.29 1.98 o -9 3 2 190.83 186.41 4.31 o -8 3 2 12.53 14.07 1.04 o -7 3 2 217.82 213.65 3.24 o -6 3 2 3.62 2.73 0.58 o -5 3 2 389.92 392.50 4.39 o -4 3 2 583.67 561.51 5.28 o -3 3 2 1336.65 1349.12 11.36 o -2 3 2 796.64 776.70 6.34 o -1 3 2 879.34 863.63 6.92 o 0 3 2 74.18 70.61 1.58 o 1 3 2 83.96 81.54 1.31 o 2 3 2 74.82 74.46 1.66 o 3 3 2 341.98 347.30 3.96 o 4 3 2 214.57 205.10 3.04 o 5 3 2 507.56 503.62 5.40 o 6 3 2 367.29 358.46 4.22 o 7 3 2 499.48 494.09 5.47 o 8 3 2 213.25 213.12 4.08 o 9 3 2 269.22 264.42 4.48 o 10 3 2 12.46 9.41 1.11 o 11 3 2 30.70 30.97 2.29 o -9 4 2 186.85 192.34 3.87 o -8 4 2 2.55 1.86 1.26 o -7 4 2 490.49 494.62 6.25 o -6 4 2 1.14 1.78 0.80 o -5 4 2 103.96 102.51 3.15 o -4 4 2 0.09 -0.50 0.75 o -3 4 2 38.44 35.47 1.47 o -2 4 2 16.05 17.94 1.98 o -1 4 2 118.96 116.40 2.84 o 0 4 2 0.90 0.52 0.65 o 1 4 2 724.32 733.39 8.45 o 2 4 2 3.08 0.74 0.72 o 3 4 2 491.70 495.42 7.14 o 4 4 2 5.41 3.68 0.81 o 5 4 2 42.71 40.60 1.86 o 6 4 2 10.50 10.33 0.91 o 7 4 2 8.13 9.08 0.95 o 8 4 2 2.21 2.81 1.08 o 9 4 2 122.77 122.14 3.04 o -5 5 2 90.41 87.73 2.79 o -4 5 2 86.38 88.26 2.77 o -3 5 2 103.76 107.41 3.03 o -2 5 2 149.69 146.00 3.54 o -1 5 2 127.30 135.45 3.37 o 0 5 2 13.65 11.19 1.40 o 1 5 2 60.71 57.70 2.74 o 2 5 2 1.43 1.35 1.04 o 3 5 2 21.89 22.22 1.68 o 4 5 2 29.54 25.37 2.29 o 5 5 2 68.43 73.06 2.22 o -13 0 3 704.22 722.65 13.31 o -11 0 3 783.66 795.64 11.17 o -9 0 3 43.10 44.78 1.69 o -7 0 3 381.00 384.33 5.65 o -5 0 3 4321.33 4504.70 72.01 o -3 0 3 13079.58 13267.57 283.17 o -1 0 3 1638.91 1542.66 18.93 o 1 0 3 4106.30 3961.43 128.63 o 3 0 3 596.04 550.79 15.46 o 5 0 3 6380.70 6461.10 89.93 o 7 0 3 2831.49 2933.51 30.77 o 9 0 3 318.26 313.15 5.26 o 11 0 3 321.85 314.20 5.40 o 13 0 3 301.85 290.63 16.33 o -13 1 3 165.14 157.91 3.18 o -12 1 3 4.38 3.09 0.60 o -11 1 3 657.25 639.59 6.68 o -10 1 3 926.71 928.90 9.75 o -9 1 3 1783.19 1785.48 15.75 o -8 1 3 943.57 983.64 9.95 o -7 1 3 1419.25 1429.65 11.72 o -6 1 3 654.17 685.71 5.56 o -5 1 3 1297.94 1263.13 9.65 o -4 1 3 130.56 120.68 1.33 o -3 1 3 1224.41 1193.45 9.03 o -2 1 3 233.64 226.73 2.03 o -1 1 3 9764.63 9273.47 96.18 o 0 1 3 3836.10 4021.31 29.26 o 1 1 3 8872.82 8528.29 89.35 o 2 1 3 1643.74 1689.42 13.35 o 3 1 3 3390.28 3415.26 24.94 o 4 1 3 1.18 1.17 0.21 o 5 1 3 651.01 641.39 5.49 o 6 1 3 146.21 137.36 1.55 o 7 1 3 927.07 928.97 7.90 o 8 1 3 85.42 81.56 1.49 o 9 1 3 1016.17 1006.20 10.18 o 10 1 3 107.15 102.55 2.04 o 11 1 3 524.43 527.91 6.22 o 12 1 3 82.38 78.29 2.28 o 13 1 3 135.33 137.30 3.19 o -13 2 3 46.81 40.74 2.47 o -12 2 3 338.39 345.13 6.87 o -11 2 3 279.11 257.55 4.41 o -10 2 3 59.22 62.43 1.95 o -9 2 3 1470.23 1444.41 14.20 o -8 2 3 194.92 205.03 2.72 o -7 2 3 1569.70 1555.85 12.82 o -6 2 3 1354.75 1423.87 11.03 o -5 2 3 255.94 244.92 2.45 o -4 2 3 4199.77 4308.10 31.59 o -3 2 3 281.16 269.91 2.53 o -2 2 3 1752.28 1749.13 13.13 o -1 2 3 4122.89 4098.19 29.95 o 0 2 3 82.63 96.85 1.37 o 1 2 3 3315.73 3222.82 25.64 o 2 2 3 544.86 585.74 5.65 o 3 2 3 2104.33 2088.58 18.28 o 4 2 3 1406.51 1398.07 12.57 o 5 2 3 20.07 20.37 1.27 o 6 2 3 1616.76 1626.61 15.99 o 7 2 3 54.60 51.30 1.27 o 8 2 3 96.10 93.04 1.93 o 9 2 3 544.77 548.17 7.23 o 10 2 3 22.89 20.46 1.31 o 11 2 3 206.03 212.09 4.54 o 12 2 3 57.11 54.62 2.04 o -11 3 3 24.49 22.78 2.47 o -10 3 3 67.12 67.71 3.25 o -9 3 3 19.16 22.87 1.36 o -8 3 3 236.48 238.48 3.58 o -7 3 3 48.47 39.11 1.67 o -6 3 3 631.76 640.70 6.56 o -5 3 3 419.52 402.22 4.10 o -4 3 3 1376.79 1414.98 11.04 o -3 3 3 934.65 898.39 7.27 o -2 3 3 1513.96 1521.64 11.71 o -1 3 3 2.47 2.97 0.47 o 0 3 3 354.52 342.54 3.48 o 1 3 3 28.68 27.29 2.14 o 2 3 3 540.98 535.22 5.72 o 3 3 3 35.17 37.41 1.36 o 4 3 3 1362.04 1379.91 12.75 o 5 3 3 419.72 408.46 6.10 o 6 3 3 847.27 846.36 8.42 o 7 3 3 31.59 32.95 1.20 o 8 3 3 387.62 386.56 5.09 o 9 3 3 13.26 10.26 1.13 o 10 3 3 129.82 123.61 3.27 o 11 3 3 1.05 1.43 0.71 o -9 4 3 6.67 6.15 1.99 o -8 4 3 299.38 303.34 5.25 o -7 4 3 39.34 39.15 1.86 o -6 4 3 114.31 118.35 2.55 o -5 4 3 0.27 -0.16 0.65 o -4 4 3 3.63 3.23 0.74 o -3 4 3 18.75 18.32 1.72 o -2 4 3 218.25 205.05 3.88 o -1 4 3 8.89 10.80 1.82 o 0 4 3 780.63 775.71 8.84 o 1 4 3 1.29 3.32 0.80 o 2 4 3 522.78 520.58 5.74 o 3 4 3 20.54 15.00 1.03 o 4 4 3 142.14 141.92 2.68 o 5 4 3 1.90 1.03 0.52 o 6 4 3 33.27 34.57 1.28 o 7 4 3 0.81 0.69 0.66 o 8 4 3 218.96 221.12 3.74 o -5 5 3 77.93 76.04 2.60 o -4 5 3 118.40 122.25 3.26 o -3 5 3 119.35 114.95 3.50 o -2 5 3 33.05 32.45 1.81 o -1 5 3 1.57 0.18 0.97 o 0 5 3 22.69 21.79 1.69 o 1 5 3 7.44 11.08 1.41 o 2 5 3 34.36 34.86 1.93 o 3 5 3 10.27 10.02 1.13 o 4 5 3 43.88 48.51 1.86 o -14 0 4 690.92 661.76 12.72 o -12 0 4 356.34 348.45 7.59 o -10 0 4 650.22 639.38 9.17 o -8 0 4 701.48 733.07 10.88 o -6 0 4 8031.59 8290.80 121.27 o -4 0 4 11300.88 11444.90 205.20 o -2 0 4 7732.62 7879.67 95.05 o 0 0 4 6520.09 6201.08 142.04 o 2 0 4 9813.62 9060.41 362.46 o 4 0 4 7605.70 7591.25 177.95 o 6 0 4 2647.71 2741.91 28.77 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