#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:15:26 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181154 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/33/2223305.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_2223305_Fobs loop_ _publ_author_name 'Fan, Le-Qing' 'Wu, Ji-Huai' 'Huang, Yun-Fang' 'Ng, Seik Weng' _publ_section_title ; (N,N-Diethyldithiocarbamato-\k^2^S,S')iodido(1,10-phenanthroline-\k^2^N,N')copper(II) ; _journal_coeditor_code BT5056 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1209 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.741 _cell_angle_gamma 90.000 _cell_length_a 15.3570 _cell_length_b 9.2520 _cell_length_c 14.1530 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file bt5056Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P 21/c R = 0.05' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.80 _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+1/2' '-x, -y, -z' 'x, -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 20784.96 20535.87 274.22 o 3 0 0 19425.04 19370.61 284.86 o 4 0 0 1633.81 1764.16 24.97 o 5 0 0 19139.19 20086.31 305.48 o 6 0 0 8612.06 8268.21 120.28 o 7 0 0 11875.90 11701.43 130.83 o 8 0 0 13202.00 13380.62 164.81 o 9 0 0 19460.18 19742.09 387.79 o 10 0 0 146.72 133.93 19.65 o 11 0 0 11927.77 12745.75 298.56 o 12 0 0 6.61 5.94 7.91 o 13 0 0 872.53 808.42 190.73 o 14 0 0 270.52 273.83 59.36 o 15 0 0 1500.13 1563.03 155.12 o 16 0 0 110.33 92.59 45.11 o 17 0 0 1855.38 2010.57 220.01 o 18 0 0 132.29 144.43 53.82 o 19 0 0 399.54 297.57 133.35 o 1 1 0 34538.99 34139.46 228.79 o 2 1 0 1247.85 1220.48 12.62 o 3 1 0 12652.98 12599.00 130.77 o 4 1 0 7482.30 7594.51 111.07 o 5 1 0 628.28 659.33 17.04 o 6 1 0 557.80 486.51 14.79 o 7 1 0 485.95 486.76 9.23 o 8 1 0 6413.60 6088.32 76.53 o 9 1 0 4939.18 5249.80 58.52 o 10 1 0 8552.17 8673.58 99.75 o 11 1 0 8.43 4.48 6.81 o 12 1 0 3726.85 3893.63 89.63 o 13 1 0 403.73 367.66 45.99 o 14 1 0 177.08 108.42 41.94 o 15 1 0 5.68 8.02 12.22 o 16 1 0 1242.93 1081.03 135.93 o 17 1 0 64.90 84.96 30.80 o 18 1 0 98.17 55.04 27.09 o 19 1 0 198.09 136.12 55.79 o 0 2 0 39.87 56.41 8.45 o 1 2 0 50405.36 48206.63 389.34 o 2 2 0 18340.14 18790.45 133.95 o 3 2 0 49197.15 48522.15 320.39 o 4 2 0 256.75 255.18 11.32 o 5 2 0 2219.94 2148.39 46.95 o 6 2 0 6755.49 6644.14 121.93 o 7 2 0 1734.40 1633.65 47.63 o 8 2 0 1421.61 1465.56 41.71 o 9 2 0 937.99 1051.39 116.34 o 10 2 0 88.30 69.13 14.55 o 11 2 0 46.48 50.22 14.93 o 12 2 0 2504.54 2685.93 77.20 o 13 2 0 42.78 24.32 11.81 o 14 2 0 1903.70 2009.79 64.30 o 15 2 0 1.35 8.92 12.82 o 16 2 0 159.65 188.69 57.18 o 17 2 0 136.36 91.01 45.51 o 18 2 0 13.75 32.43 17.44 o 19 2 0 152.36 96.16 63.31 o 1 3 0 16732.57 16434.80 123.37 o 2 3 0 19103.25 18643.69 137.83 o 3 3 0 24329.99 24965.68 225.78 o 4 3 0 12508.04 12581.05 155.92 o 5 3 0 7478.00 6900.29 87.99 o 6 3 0 2255.12 2291.01 33.02 o 7 3 0 15827.99 16353.55 360.29 o 8 3 0 1030.40 930.30 55.20 o 9 3 0 3923.86 4036.59 123.46 o 10 3 0 6644.83 7099.16 145.64 o 11 3 0 227.48 189.82 38.37 o 12 3 0 1486.77 1500.11 110.72 o 13 3 0 4635.62 4951.84 244.94 o 14 3 0 4.24 18.85 9.75 o 15 3 0 1291.76 1338.81 54.83 o 16 3 0 462.08 416.40 107.95 o 17 3 0 2.29 17.17 12.46 o 18 3 0 843.87 668.74 157.09 o 0 4 0 2725.23 2888.52 76.96 o 1 4 0 3448.02 3502.71 46.91 o 2 4 0 3240.65 3204.61 48.33 o 3 4 0 1048.88 964.90 25.08 o 4 4 0 679.58 718.90 17.80 o 5 4 0 47.17 34.09 4.95 o 6 4 0 2616.92 2513.28 46.26 o 7 4 0 1012.22 920.44 40.03 o 8 4 0 2023.11 2100.52 54.77 o 9 4 0 2988.10 2997.66 77.92 o 10 4 0 1080.70 1046.56 64.70 o 11 4 0 925.06 944.91 78.15 o 12 4 0 69.93 52.64 21.40 o 13 4 0 184.29 220.86 56.39 o 14 4 0 365.86 331.96 54.75 o 15 4 0 14.57 27.00 18.37 o 16 4 0 4.59 34.82 22.10 o 17 4 0 376.18 334.77 125.83 o 18 4 0 87.22 96.95 49.86 o 1 5 0 860.57 916.50 19.03 o 2 5 0 1753.14 1685.06 50.49 o 3 5 0 1686.74 1610.47 40.18 o 4 5 0 12989.34 13051.10 141.99 o 5 5 0 711.10 622.79 33.93 o 6 5 0 4634.51 4716.90 63.27 o 7 5 0 786.57 841.93 24.39 o 8 5 0 78.51 84.93 13.08 o 9 5 0 20.46 11.93 7.85 o 10 5 0 170.56 199.29 43.13 o 11 5 0 910.93 858.13 112.58 o 12 5 0 162.88 159.82 34.87 o 13 5 0 1812.42 1713.33 82.67 o 14 5 0 1.88 12.48 14.80 o 15 5 0 796.46 778.00 125.44 o 16 5 0 87.72 67.32 39.97 o 17 5 0 100.99 179.65 72.02 o 0 6 0 3611.10 3626.02 59.39 o 1 6 0 1695.26 1668.23 38.65 o 2 6 0 337.24 415.10 20.90 o 3 6 0 11997.36 12137.42 138.55 o 4 6 0 2751.59 2827.96 63.34 o 5 6 0 8882.37 9097.64 135.93 o 6 6 0 4996.46 5163.55 102.91 o 7 6 0 878.08 909.21 32.19 o 8 6 0 2431.76 2572.12 70.04 o 9 6 0 312.90 314.85 42.93 o 10 6 0 281.87 330.44 54.61 o 11 6 0 646.77 512.15 89.32 o 12 6 0 1872.63 2046.69 87.33 o 13 6 0 249.58 227.99 91.01 o 14 6 0 2032.04 2191.91 143.28 o 15 6 0 121.93 137.94 42.34 o 16 6 0 622.87 636.17 58.35 o 1 7 0 1.83 5.45 5.32 o 2 7 0 911.96 964.43 39.06 o 3 7 0 527.52 550.16 33.16 o 4 7 0 3350.68 3589.35 113.03 o 5 7 0 920.14 923.14 56.59 o 6 7 0 1417.59 1425.19 59.34 o 7 7 0 1113.03 1153.92 47.84 o 8 7 0 137.59 145.54 20.78 o 9 7 0 56.34 70.35 19.69 o 10 7 0 33.37 51.65 24.50 o 11 7 0 55.37 53.73 22.53 o 12 7 0 14.40 26.70 19.29 o 13 7 0 620.60 525.79 95.27 o 14 7 0 9.33 13.48 15.38 o 15 7 0 161.34 32.45 30.86 o 0 8 0 1836.54 1848.94 102.44 o 1 8 0 202.51 217.31 17.41 o 2 8 0 819.96 798.84 35.15 o 3 8 0 267.65 285.86 21.72 o 4 8 0 201.48 209.61 25.71 o 5 8 0 304.62 371.36 37.18 o 6 8 0 416.15 493.96 25.48 o 7 8 0 215.76 212.39 38.15 o 8 8 0 78.44 70.86 37.95 o 9 8 0 697.83 852.23 49.84 o 10 8 0 2.98 10.88 27.11 o 11 8 0 494.67 526.46 89.07 o 12 8 0 69.75 54.20 38.19 o 13 8 0 47.15 49.44 27.11 o 14 8 0 49.80 73.53 63.91 o 1 9 0 1562.92 1713.56 59.90 o 2 9 0 1012.74 941.21 84.45 o 3 9 0 99.03 96.85 18.01 o 4 9 0 2146.33 2009.36 77.24 o 5 9 0 897.52 1086.28 65.70 o 6 9 0 121.23 239.57 39.75 o 7 9 0 347.25 309.86 37.75 o 8 9 0 120.81 108.98 41.19 o 9 9 0 301.58 251.41 33.68 o 10 9 0 662.11 613.04 80.17 o 11 9 0 181.20 154.10 44.87 o 12 9 0 190.15 111.59 51.84 o 0 10 0 153.37 185.25 38.10 o 1 10 0 339.23 362.59 39.35 o 2 10 0 60.59 31.01 20.23 o 3 10 0 206.30 189.77 30.96 o 4 10 0 52.95 49.25 14.07 o 5 10 0 238.46 236.98 40.96 o 6 10 0 101.65 164.35 34.06 o 7 10 0 89.24 136.16 36.50 o 8 10 0 59.67 27.79 19.94 o 9 10 0 2.85 72.16 24.32 o 10 10 0 11.61 45.60 19.31 o 1 11 0 704.28 759.04 77.85 o 2 11 0 264.29 242.68 35.20 o 3 11 0 32.15 66.21 49.78 o 4 11 0 5.78 5.78 10.74 o 5 11 0 13.48 20.93 17.38 o 6 11 0 51.95 44.86 21.98 o 7 11 0 113.24 82.60 27.37 o 0 12 0 410.39 335.48 74.39 o 1 12 0 39.23 7.98 23.58 o -19 1 1 104.09 119.42 29.51 o -18 1 1 1.24 24.67 17.21 o -17 1 1 361.51 353.66 76.65 o -16 1 1 606.35 654.65 127.50 o -15 1 1 1.28 -0.74 10.73 o -14 1 1 3512.17 3779.73 174.70 o -13 1 1 726.94 819.46 67.05 o -12 1 1 2806.20 2890.11 112.92 o -11 1 1 4975.58 5318.44 77.37 o -10 1 1 3.10 15.98 5.04 o -9 1 1 1889.92 1787.38 37.22 o -8 1 1 6763.02 6638.82 97.10 o -7 1 1 874.70 912.32 21.15 o -6 1 1 11295.47 10971.93 151.30 o -5 1 1 19384.20 18866.48 148.61 o -4 1 1 105.53 77.20 7.71 o -3 1 1 5054.17 4875.78 58.94 o -2 1 1 7.15 17.04 5.94 o -1 1 1 61.55 30.86 2.46 o 0 1 1 183.78 222.54 6.08 o 1 1 1 13.77 23.35 3.52 o 2 1 1 10.36 7.02 1.77 o 3 1 1 47135.25 45108.61 431.60 o 4 1 1 9387.53 9202.60 131.78 o 5 1 1 12969.69 12799.24 139.35 o 6 1 1 10287.33 9874.52 106.39 o 7 1 1 4406.82 4802.95 70.29 o 8 1 1 8768.88 9279.32 86.02 o 9 1 1 1512.54 1435.50 24.51 o 10 1 1 647.83 689.60 17.46 o 11 1 1 2190.30 2461.46 85.66 o 12 1 1 2567.22 2651.22 73.50 o 13 1 1 0.02 26.04 13.41 o 14 1 1 3456.06 3928.28 232.08 o 15 1 1 128.29 90.09 24.69 o 16 1 1 182.15 155.16 29.97 o 17 1 1 171.31 131.54 46.16 o 18 1 1 0.18 -20.18 20.18 o -19 2 1 58.45 49.64 37.00 o -18 2 1 128.00 147.40 38.65 o -17 2 1 204.08 127.31 54.21 o -16 2 1 62.58 33.61 22.33 o -15 2 1 2477.14 2791.40 100.92 o -14 2 1 364.21 384.24 55.56 o -13 2 1 3900.39 4127.82 115.51 o -12 2 1 2348.78 2490.30 97.17 o -11 2 1 1564.26 1518.49 75.78 o -10 2 1 1949.92 2018.53 42.34 o -9 2 1 15.11 20.33 5.16 o -8 2 1 568.47 535.34 46.36 o -7 2 1 10818.37 10862.73 157.29 o -6 2 1 11981.75 12450.74 138.71 o -5 2 1 13025.08 13012.70 96.96 o -4 2 1 6166.39 5861.66 68.14 o -3 2 1 1973.10 2026.58 27.14 o -1 2 1 1455.76 1583.71 18.08 o 0 2 1 533.51 520.14 12.72 o 1 2 1 399.40 438.93 11.21 o 2 2 1 32236.96 31381.15 216.35 o 3 2 1 478.23 420.25 9.34 o 4 2 1 26995.81 26567.70 190.15 o 5 2 1 23072.80 22972.23 241.19 o 6 2 1 13012.09 13311.65 304.69 o 7 2 1 15592.39 16251.21 187.94 o 8 2 1 370.78 428.37 61.36 o 9 2 1 857.40 834.73 40.76 o 10 2 1 206.67 213.23 27.00 o 11 2 1 1326.20 1312.45 41.75 o 12 2 1 119.91 69.51 17.57 o 13 2 1 4961.67 5722.77 86.95 o 14 2 1 38.99 22.80 28.69 o 15 2 1 2362.07 2563.83 117.37 o 16 2 1 307.50 280.02 52.73 o 17 2 1 99.51 55.00 32.45 o 18 2 1 152.71 106.74 33.85 o -18 3 1 78.54 71.95 28.44 o -17 3 1 102.30 70.17 24.76 o -16 3 1 55.75 68.13 22.98 o -15 3 1 417.35 316.29 48.19 o -14 3 1 905.84 929.91 64.90 o -13 3 1 34.28 35.44 32.45 o -12 3 1 1103.76 1022.87 64.58 o -11 3 1 27.56 61.84 14.63 o -10 3 1 1728.28 1890.12 128.60 o -9 3 1 2403.27 2447.73 80.59 o -8 3 1 351.40 341.67 26.54 o -7 3 1 4833.58 4746.82 105.78 o -6 3 1 1015.35 1037.84 30.76 o -5 3 1 5771.34 5662.45 74.63 o -4 3 1 674.83 632.87 34.19 o -3 3 1 25455.24 25951.65 187.61 o -2 3 1 673.76 921.52 21.69 o -1 3 1 1146.74 1135.62 13.77 o 0 3 1 7447.25 7709.74 72.58 o 1 3 1 1266.35 1062.82 22.32 o 2 3 1 7309.03 6659.15 99.15 o 3 3 1 5178.45 5375.91 62.53 o 4 3 1 3286.09 3154.02 39.95 o 5 3 1 1507.10 1407.24 14.78 o 6 3 1 193.37 170.25 7.44 o 7 3 1 2931.08 2695.51 66.35 o 8 3 1 145.39 192.41 27.50 o 9 3 1 407.99 358.94 49.66 o 10 3 1 83.64 79.67 18.29 o 11 3 1 1557.07 1585.44 65.29 o 12 3 1 582.46 490.67 117.52 o 13 3 1 809.03 800.53 73.26 o 14 3 1 1747.74 1823.51 51.59 o 15 3 1 172.55 157.49 54.61 o 16 3 1 144.01 89.10 34.13 o 17 3 1 0.49 48.28 31.66 o 18 3 1 99.24 38.78 24.93 o -18 4 1 343.98 410.93 85.67 o -17 4 1 2.62 19.91 14.36 o -16 4 1 697.76 648.02 75.04 o -15 4 1 120.27 64.69 23.99 o -14 4 1 8.30 -10.22 15.65 o -13 4 1 3.76 3.83 25.92 o -12 4 1 944.33 1017.14 100.79 o -11 4 1 278.56 304.49 42.31 o -10 4 1 7254.32 7610.86 214.07 o -9 4 1 7530.39 7712.08 121.05 o -8 4 1 7583.98 7656.99 103.79 o -7 4 1 3670.06 3572.83 61.40 o -6 4 1 2452.50 2510.23 58.77 o -5 4 1 3723.08 3633.29 46.58 o -4 4 1 5902.88 6026.98 73.36 o -3 4 1 594.33 628.21 18.35 o -2 4 1 286.87 330.55 9.26 o -1 4 1 26183.86 24930.96 168.48 o 0 4 1 1217.34 1228.71 20.59 o 1 4 1 25629.20 25308.70 190.47 o 2 4 1 3015.63 2945.69 44.98 o 3 4 1 1980.92 1900.56 33.98 o 4 4 1 9639.38 9728.48 86.26 o 5 4 1 1432.45 1558.10 32.47 o 6 4 1 346.66 345.06 12.17 o 7 4 1 5377.13 5740.25 67.59 o 8 4 1 4417.61 4438.63 78.18 o 9 4 1 860.54 862.45 31.55 o 10 4 1 6983.21 7366.74 157.67 o 11 4 1 104.11 146.47 28.37 o 12 4 1 2725.87 3048.54 142.84 o 13 4 1 19.84 23.61 22.35 o 14 4 1 5.69 14.13 11.03 o 15 4 1 5.57 14.11 10.56 o 16 4 1 723.03 583.66 233.86 o 17 4 1 21.70 -17.02 22.16 o -17 5 1 120.81 157.89 69.64 o -16 5 1 57.75 46.50 21.76 o -15 5 1 292.36 260.38 49.61 o -14 5 1 265.10 247.28 51.72 o -13 5 1 841.97 856.08 116.54 o -12 5 1 264.33 285.37 36.92 o -11 5 1 2520.90 2517.87 142.85 o -10 5 1 1543.91 1583.23 178.66 o -9 5 1 4216.64 4355.12 184.00 o -8 5 1 4112.06 4175.26 68.10 o -7 5 1 1753.03 1734.21 36.62 o -6 5 1 4944.65 5063.07 73.61 o -5 5 1 12063.59 12655.61 140.16 o -4 5 1 81.80 45.08 15.48 o -3 5 1 3519.81 3335.67 39.38 o -2 5 1 5330.80 5468.24 59.25 o -1 5 1 90.24 82.48 10.90 o 0 5 1 21603.17 21702.70 152.36 o 1 5 1 2932.82 2797.49 40.52 o 2 5 1 4819.46 4584.73 60.59 o 3 5 1 2561.23 2459.04 42.34 o 4 5 1 107.32 107.25 17.76 o 5 5 1 1488.79 1425.10 64.39 o 6 5 1 2684.52 2796.64 75.16 o 7 5 1 545.45 502.92 24.57 o 8 5 1 2908.43 3068.30 63.62 o 9 5 1 2487.51 2482.07 105.26 o 10 5 1 111.89 111.24 26.44 o 11 5 1 3219.13 3467.40 130.63 o 12 5 1 683.05 605.00 47.87 o 13 5 1 658.48 508.52 103.15 o 14 5 1 51.40 36.97 22.56 o 15 5 1 384.61 232.67 69.25 o 16 5 1 104.14 105.53 36.71 o 17 5 1 233.02 165.01 81.12 o -17 6 1 50.73 49.08 21.36 o -16 6 1 0.84 3.77 16.26 o -15 6 1 63.87 66.83 27.70 o -14 6 1 107.65 94.40 31.31 o -13 6 1 0.52 20.63 16.35 o -12 6 1 38.41 43.55 20.56 o -11 6 1 0.48 -7.39 18.59 o -10 6 1 20.66 14.66 57.18 o -9 6 1 259.15 143.56 53.02 o -8 6 1 100.17 69.89 14.45 o -7 6 1 1044.13 992.18 67.80 o -6 6 1 410.73 432.40 25.00 o -5 6 1 1025.91 1046.96 36.15 o -4 6 1 610.22 564.07 37.45 o -3 6 1 73.98 12.78 15.70 o -2 6 1 122.50 109.37 17.13 o -1 6 1 302.67 314.96 21.02 o 0 6 1 2.56 10.59 6.54 o 1 6 1 170.41 180.92 13.20 o 2 6 1 47.50 40.80 16.73 o 3 6 1 4.05 5.53 11.02 o 4 6 1 206.58 153.33 16.50 o 5 6 1 6.35 8.48 9.62 o 6 6 1 24.27 24.70 7.48 o 7 6 1 0.51 9.31 18.42 o 8 6 1 69.67 105.90 28.32 o 9 6 1 61.05 61.41 42.14 o 10 6 1 0.01 31.28 25.72 o 11 6 1 153.20 163.29 34.29 o 12 6 1 330.43 369.98 48.97 o 13 6 1 23.86 1.72 19.98 o 14 6 1 16.30 29.90 20.18 o 15 6 1 2.91 29.94 17.49 o 16 6 1 21.92 30.95 16.07 o -15 7 1 121.22 98.45 25.41 o -14 7 1 145.50 123.93 50.44 o -13 7 1 6.45 12.39 20.34 o -12 7 1 1.30 38.98 17.07 o -11 7 1 1626.11 1761.48 144.23 o -10 7 1 351.13 338.35 84.42 o -9 7 1 817.57 1012.21 77.02 o -8 7 1 2235.43 2251.71 83.60 o -7 7 1 212.08 209.78 27.62 o -6 7 1 5334.50 5624.74 99.76 o -5 7 1 1.08 0.70 8.17 o -4 7 1 0.15 4.64 11.88 o -3 7 1 1753.74 1716.10 49.82 o -2 7 1 3764.49 3820.33 70.35 o -1 7 1 619.32 587.56 24.01 o 0 7 1 2275.32 2237.72 51.08 o 1 7 1 1313.68 1275.29 30.31 o 2 7 1 1946.74 1913.13 61.92 o 3 7 1 3057.37 2853.64 65.25 o 4 7 1 0.32 39.04 20.05 o 5 7 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