#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200069.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_2200069_Fobs loop_ _publ_author_name 'Baba, Ibrahim' 'Farina, Yang' 'Othman, A. Hamid' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Ng, Seik Weng' _publ_section_title ; Bis(\m-N-ethyl-N-isopropyldithiocarbamato-S:S')bis[(N-ethyl-N-isopropyldithiocarbamato-S,S')zinc(II)] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m51 _journal_page_last m52 _journal_volume 57 _journal_year 2001 _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 101.419 _cell_angle_gamma 90.000 _cell_length_a 10.8646 _cell_length_b 15.0517 _cell_length_c 11.2934 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7496 _[local]_cod_data_source_file na6030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Zn(S2CN-i-Pr2)2]2 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.57 _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 1498.89 1335.60 99.79 o 4 0 0 14278.47 11628.94 877.12 o 6 0 0 3055.92 2711.76 337.28 o 8 0 0 1935.11 1599.75 262.72 o 10 0 0 4754.20 4219.94 349.32 o 12 0 0 2.37 6.88 13.79 o 14 0 0 488.02 414.48 50.21 o 1 1 0 13935.10 13476.34 459.24 o 2 1 0 430.46 374.51 18.60 o 3 1 0 256.91 266.00 10.97 o 4 1 0 7353.16 7718.93 300.85 o 5 1 0 7354.38 6167.26 406.07 o 6 1 0 410.51 357.00 36.60 o 7 1 0 33.80 28.50 5.35 o 8 1 0 542.62 448.95 21.00 o 9 1 0 73.77 61.75 10.17 o 10 1 0 23.56 16.70 9.80 o 11 1 0 1.86 7.88 13.71 o 12 1 0 243.69 198.94 21.45 o 13 1 0 20.85 18.07 12.16 o 14 1 0 306.35 248.36 37.93 o 0 2 0 2760.85 2197.45 127.12 o 1 2 0 578.75 512.42 19.46 o 2 2 0 3597.36 3064.57 140.94 o 3 2 0 52.76 67.41 5.06 o 4 2 0 5073.29 5135.07 214.00 o 5 2 0 1683.16 1602.48 96.46 o 6 2 0 1440.75 1219.31 57.57 o 7 2 0 3105.17 2802.81 111.58 o 8 2 0 99.08 76.71 9.84 o 9 2 0 843.84 800.57 41.54 o 10 2 0 294.48 244.81 31.83 o 11 2 0 268.91 236.68 22.70 o 12 2 0 169.34 154.41 19.71 o 13 2 0 438.40 362.79 31.67 o 14 2 0 34.05 37.10 19.96 o 1 3 0 7448.56 8149.11 355.37 o 2 3 0 145.05 142.43 7.94 o 3 3 0 158.95 152.84 9.93 o 4 3 0 3823.87 4391.98 201.95 o 5 3 0 7939.92 8076.10 368.85 o 6 3 0 606.85 539.58 27.36 o 7 3 0 816.20 746.98 40.99 o 8 3 0 5352.62 4590.91 392.70 o 9 3 0 639.66 503.65 41.75 o 10 3 0 704.41 603.60 33.19 o 11 3 0 667.78 591.30 42.77 o 12 3 0 281.88 252.45 34.64 o 13 3 0 0.58 8.49 11.21 o 14 3 0 48.48 51.72 21.91 o 0 4 0 5724.14 5732.88 326.06 o 1 4 0 315.10 346.68 18.64 o 2 4 0 501.03 624.66 37.79 o 3 4 0 3404.30 3523.50 123.00 o 4 4 0 13353.22 14826.52 674.16 o 5 4 0 1878.12 2022.12 95.15 o 6 4 0 9889.07 9652.93 440.57 o 7 4 0 822.86 751.84 59.21 o 8 4 0 946.62 863.63 70.76 o 9 4 0 1.58 -2.35 6.54 o 10 4 0 1171.08 1109.54 56.34 o 11 4 0 29.53 35.07 13.64 o 12 4 0 9.51 11.30 11.38 o 13 4 0 5.15 3.89 11.50 o 1 5 0 17458.21 20053.77 722.89 o 2 5 0 475.96 500.22 27.56 o 3 5 0 2696.63 2716.63 98.26 o 4 5 0 5313.35 5977.19 273.76 o 5 5 0 4514.73 4645.77 214.17 o 6 5 0 458.17 498.29 27.52 o 7 5 0 243.44 283.65 20.96 o 8 5 0 621.23 619.54 36.41 o 9 5 0 831.66 896.50 46.81 o 10 5 0 246.82 236.30 17.90 o 11 5 0 690.06 610.35 34.60 o 12 5 0 442.70 396.35 33.46 o 13 5 0 48.90 51.37 15.85 o 0 6 0 17178.08 17644.37 820.18 o 1 6 0 356.36 349.57 15.02 o 2 6 0 860.85 918.29 64.49 o 3 6 0 3.81 9.50 3.43 o 4 6 0 424.01 411.81 15.39 o 5 6 0 117.06 120.58 9.95 o 6 6 0 115.78 120.76 13.27 o 7 6 0 178.09 178.00 13.46 o 8 6 0 19.12 20.01 7.46 o 9 6 0 364.15 362.89 27.51 o 10 6 0 797.93 830.73 44.79 o 11 6 0 472.69 447.22 28.20 o 12 6 0 0.21 7.59 11.95 o 13 6 0 1098.89 983.60 68.33 o 1 7 0 314.69 292.14 16.16 o 2 7 0 104.44 125.81 8.06 o 3 7 0 1.34 4.38 3.43 o 4 7 0 265.12 278.05 12.73 o 5 7 0 0.52 2.05 4.68 o 6 7 0 64.99 70.32 7.74 o 7 7 0 78.66 96.26 10.54 o 8 7 0 656.10 669.47 36.33 o 9 7 0 81.41 78.95 13.72 o 10 7 0 70.98 88.02 12.15 o 11 7 0 708.24 713.33 40.42 o 12 7 0 1083.05 1040.98 70.54 o 13 7 0 30.99 38.42 15.59 o 0 8 0 22230.10 25490.94 1185.65 o 1 8 0 2190.20 2344.31 86.91 o 2 8 0 45.32 45.48 4.90 o 3 8 0 22.71 21.91 4.50 o 4 8 0 1610.71 1706.55 63.43 o 5 8 0 87.41 90.74 8.42 o 6 8 0 1219.70 1318.23 57.59 o 7 8 0 98.55 110.23 10.15 o 8 8 0 15.36 24.98 8.53 o 9 8 0 1654.19 1733.50 85.39 o 10 8 0 2874.38 3126.50 149.13 o 11 8 0 225.87 245.66 20.20 o 12 8 0 117.66 128.22 16.16 o 1 9 0 1451.55 1494.28 56.73 o 2 9 0 165.53 148.20 8.68 o 3 9 0 133.82 144.61 9.56 o 4 9 0 55.75 59.09 5.89 o 5 9 0 15649.57 17796.40 718.58 o 6 9 0 109.11 121.36 10.39 o 7 9 0 537.44 598.99 29.59 o 8 9 0 140.55 146.92 12.33 o 9 9 0 2501.75 2730.80 116.19 o 10 9 0 175.76 196.37 16.46 o 11 9 0 439.34 489.60 43.24 o 12 9 0 24.34 39.38 12.91 o 0 10 0 264.32 264.78 16.76 o 1 10 0 177.43 193.03 10.55 o 2 10 0 6.84 16.24 6.73 o 3 10 0 202.07 177.36 13.15 o 4 10 0 4576.57 4309.41 162.73 o 5 10 0 10.65 14.14 6.44 o 6 10 0 1841.10 2032.75 86.74 o 7 10 0 997.20 1115.59 50.47 o 8 10 0 658.10 683.11 39.85 o 9 10 0 167.64 183.60 18.95 o 10 10 0 883.20 1061.40 59.17 o 11 10 0 140.87 166.92 19.18 o 12 10 0 51.00 67.16 15.62 o 1 11 0 24.11 28.99 5.13 o 2 11 0 17.25 20.22 5.04 o 3 11 0 1.82 -0.48 4.19 o 4 11 0 93.88 85.39 9.67 o 5 11 0 0.77 -2.68 9.98 o 6 11 0 2.33 3.15 8.57 o 7 11 0 50.02 53.09 10.83 o 8 11 0 1108.10 1175.44 63.05 o 9 11 0 747.11 834.10 48.46 o 10 11 0 194.06 202.61 20.73 o 11 11 0 49.82 54.27 14.05 o 0 12 0 3752.08 3814.15 239.96 o 1 12 0 2.10 6.81 4.77 o 2 12 0 6.75 11.00 4.84 o 3 12 0 1872.16 1858.58 77.58 o 4 12 0 983.93 932.54 72.07 o 5 12 0 110.61 99.58 11.54 o 6 12 0 798.98 794.03 43.83 o 7 12 0 34.24 31.35 11.94 o 8 12 0 267.13 275.30 22.13 o 9 12 0 183.94 204.57 20.03 o 10 12 0 55.25 54.43 14.21 o 11 12 0 7.93 3.40 10.92 o 1 13 0 4856.47 5164.71 212.98 o 2 13 0 12.49 8.22 5.26 o 3 13 0 1234.29 1261.22 64.44 o 4 13 0 6.47 0.88 6.22 o 5 13 0 433.94 419.36 26.28 o 6 13 0 18.19 10.58 7.86 o 7 13 0 27.04 39.07 10.54 o 8 13 0 29.52 31.23 10.79 o 9 13 0 105.76 117.58 15.96 o 10 13 0 54.88 59.84 15.28 o 0 14 0 2891.22 3021.33 179.62 o 1 14 0 857.30 837.30 39.34 o 2 14 0 750.53 796.55 42.29 o 3 14 0 234.69 218.12 21.27 o 4 14 0 875.50 791.45 53.85 o 5 14 0 213.30 186.31 28.17 o 6 14 0 169.07 174.37 16.42 o 7 14 0 131.84 130.19 15.25 o 8 14 0 41.01 44.06 12.33 o 9 14 0 229.53 252.91 23.18 o 10 14 0 214.71 256.10 31.10 o 1 15 0 37.72 45.85 8.52 o 2 15 0 180.98 168.73 19.35 o 3 15 0 274.45 291.08 26.19 o 4 15 0 411.55 373.76 31.28 o 5 15 0 840.40 763.40 53.41 o 6 15 0 432.09 430.53 34.82 o 7 15 0 4.31 8.46 11.60 o 8 15 0 155.01 149.67 21.80 o 9 15 0 89.87 65.09 17.07 o 0 16 0 399.46 465.53 47.76 o 1 16 0 14.09 17.05 7.53 o 2 16 0 10.23 15.50 10.44 o 3 16 0 39.94 41.95 13.03 o 4 16 0 3.16 -3.77 8.96 o 5 16 0 182.43 177.84 21.38 o 6 16 0 101.36 104.64 17.76 o 7 16 0 448.66 423.93 36.11 o 8 16 0 0.20 4.56 12.06 o 1 17 0 189.97 185.87 18.18 o 2 17 0 44.39 44.91 18.24 o 3 17 0 6.10 -1.73 10.17 o 4 17 0 933.52 843.65 58.53 o 5 17 0 1381.47 1317.18 110.71 o 6 17 0 24.25 34.91 14.11 o 7 17 0 118.70 107.63 19.30 o 0 18 0 1601.38 1548.54 98.67 o 1 18 0 28.50 33.00 11.98 o 2 18 0 79.13 61.30 16.32 o 3 18 0 622.67 604.85 45.92 o 4 18 0 612.18 589.92 45.86 o 5 18 0 112.92 118.27 19.61 o 6 18 0 118.24 102.26 29.50 o 1 19 0 708.26 762.52 56.27 o 2 19 0 24.50 26.23 14.05 o 3 19 0 157.79 146.91 21.69 o 4 19 0 56.85 64.17 17.31 o 0 20 0 20.04 19.68 20.71 o 1 20 0 1.50 -5.86 17.92 o -13 0 1 333.04 293.85 39.35 o -9 0 1 281.43 279.64 32.32 o -7 0 1 325.60 259.59 18.77 o -5 0 1 23755.63 22875.56 1255.77 o -3 0 1 2437.78 1970.24 110.89 o -1 0 1 32245.93 42086.48 3067.91 o 1 0 1 18382.66 17291.69 1457.40 o 3 0 1 4673.46 4818.61 588.51 o 5 0 1 1758.16 1478.99 85.20 o 7 0 1 242.19 249.27 18.98 o 9 0 1 3264.38 2811.70 235.88 o 11 0 1 1076.03 929.39 87.47 o 13 0 1 1315.14 1393.00 130.32 o -14 1 1 8.64 6.01 10.80 o -13 1 1 373.87 274.45 26.50 o -12 1 1 541.15 477.05 51.99 o -11 1 1 517.29 424.26 32.71 o -10 1 1 925.21 823.02 54.68 o -9 1 1 8.18 6.33 5.71 o -8 1 1 101.68 88.53 7.13 o -7 1 1 164.41 156.82 10.47 o -6 1 1 2802.25 1944.49 152.11 o -5 1 1 8426.28 8072.24 431.18 o -4 1 1 22077.09 22988.92 892.57 o -3 1 1 6591.64 5971.96 192.13 o -2 1 1 1791.64 1548.14 48.21 o -1 1 1 11049.36 10748.44 554.25 o 0 1 1 18620.99 18011.96 436.32 o 1 1 1 4749.29 4453.86 172.20 o 2 1 1 7214.81 6868.89 415.11 o 3 1 1 7889.19 8696.25 368.37 o 4 1 1 1422.66 1407.58 84.90 o 5 1 1 761.03 774.01 54.60 o 6 1 1 1502.68 1449.01 76.85 o 7 1 1 1140.74 1078.90 45.26 o 8 1 1 38.65 42.43 6.21 o 9 1 1 524.72 552.33 30.63 o 10 1 1 566.52 509.14 37.41 o 11 1 1 1.61 4.93 9.53 o 12 1 1 107.72 94.37 16.81 o 13 1 1 447.29 359.48 32.03 o -14 2 1 260.50 204.67 34.91 o -13 2 1 637.37 552.50 41.93 o -12 2 1 649.67 529.49 39.71 o -11 2 1 303.33 256.29 23.58 o -10 2 1 2051.94 1860.57 113.16 o -9 2 1 495.75 445.88 25.67 o -8 2 1 3241.61 2930.12 192.81 o -7 2 1 707.27 649.71 38.84 o -6 2 1 4734.78 4126.25 268.19 o -5 2 1 5512.56 5278.22 343.45 o -4 2 1 1514.63 1209.61 68.28 o -3 2 1 3302.51 3111.10 128.48 o -2 2 1 4872.81 3959.13 152.64 o -1 2 1 9758.76 8695.73 279.69 o 0 2 1 13.83 53.14 8.21 o 1 2 1 9468.95 9145.89 237.49 o 2 2 1 3974.04 3941.64 230.73 o 3 2 1 14.53 15.61 3.26 o 4 2 1 57.47 55.57 5.04 o 5 2 1 522.47 536.93 32.35 o 6 2 1 212.00 212.02 11.60 o 7 2 1 66.51 70.57 6.71 o 8 2 1 1858.78 1637.91 139.90 o 9 2 1 591.67 575.65 31.65 o 10 2 1 49.89 50.39 12.32 o 11 2 1 105.81 95.65 16.56 o 12 2 1 479.19 437.03 35.02 o 13 2 1 38.08 25.28 13.01 o -14 3 1 44.17 29.01 20.37 o -13 3 1 89.66 88.14 17.06 o -12 3 1 0.92 4.81 9.72 o -11 3 1 699.01 629.59 44.53 o -10 3 1 423.30 397.09 24.33 o -9 3 1 7694.14 7048.58 324.12 o -8 3 1 552.82 512.40 37.29 o -7 3 1 3491.90 3313.32 142.95 o -6 3 1 755.81 704.19 26.57 o -5 3 1 6289.70 6351.26 290.72 o -4 3 1 4142.05 4571.73 209.80 o -3 3 1 529.54 494.72 29.07 o -2 3 1 6.60 14.22 2.65 o -1 3 1 348.45 332.43 22.61 o 0 3 1 14.64 21.24 2.10 o 1 3 1 7645.40 7478.43 246.57 o 2 3 1 2372.40 2176.42 68.09 o 3 3 1 5677.58 6794.43 265.58 o 4 3 1 489.81 508.76 22.45 o 5 3 1 3416.53 3635.28 240.72 o 6 3 1 6976.24 6537.91 268.63 o 7 3 1 2777.75 2626.39 197.16 o 8 3 1 1234.22 1127.13 76.47 o 9 3 1 420.67 395.78 42.49 o 10 3 1 525.93 484.26 28.20 o 11 3 1 109.70 86.23 14.53 o 12 3 1 59.62 43.13 13.51 o 13 3 1 458.83 428.85 36.19 o -14 4 1 93.25 93.23 25.86 o -13 4 1 85.97 78.33 16.42 o -12 4 1 4.25 5.80 9.66 o -11 4 1 174.44 142.75 26.06 o -10 4 1 382.98 338.63 21.67 o -9 4 1 1328.33 1139.48 57.06 o -8 4 1 1898.80 1718.25 82.74 o -7 4 1 67.45 46.78 7.12 o -6 4 1 170.52 109.99 9.54 o -5 4 1 11307.93 12096.24 550.36 o -4 4 1 6051.47 7087.33 323.88 o -3 4 1 170.32 152.78 15.47 o -2 4 1 12.09 13.78 3.49 o -1 4 1 4841.51 4620.42 239.64 o 0 4 1 1529.86 1444.26 45.31 o 1 4 1 327.25 319.03 20.86 o 2 4 1 2863.41 2525.69 119.14 o 3 4 1 2570.84 2823.86 111.92 o 4 4 1 2676.86 2911.40 115.30 o 5 4 1 15936.35 17293.70 489.53 o 6 4 1 57.25 67.59 5.91 o 7 4 1 4721.03 4185.34 229.08 o 8 4 1 6.64 5.82 5.68 o 9 4 1 1678.34 1564.28 76.55 o 10 4 1 243.52 223.85 17.17 o 11 4 1 6.17 10.50 12.07 o 12 4 1 0.50 -2.05 12.96 o 13 4 1 10.62 6.92 12.56 o -13 5 1 101.55 103.47 19.27 o -12 5 1 12.65 21.99 12.72 o -11 5 1 38.77 44.78 10.03 o -10 5 1 1637.53 1585.91 78.11 o -9 5 1 212.54 183.94 14.62 o -8 5 1 50.41 55.05 8.57 o -7 5 1 51.42 68.95 14.85 o -6 5 1 2095.24 2287.84 107.85 o -5 5 1 429.10 455.64 24.63 o -4 5 1 6905.38 4588.90 1036.55 o -3 5 1 2160.80 2141.96 110.69 o -2 5 1 4143.83 4064.01 222.88 o -1 5 1 1613.34 1647.02 73.43 o 0 5 1 19599.94 21031.21 639.50 o 1 5 1 13017.31 13830.20 454.12 o 2 5 1 5705.97 5544.12 214.07 o 3 5 1 502.91 516.96 20.70 o 4 5 1 5956.15 6353.47 249.04 o 5 5 1 1058.44 1009.99 37.16 o 6 5 1 3247.66 3534.57 164.57 o 7 5 1 806.87 815.40 42.06 o 8 5 1 997.59 966.85 49.50 o 9 5 1 951.01 957.98 49.76 o 10 5 1 1747.42 1735.72 85.23 o 11 5 1 254.66 265.57 25.54 o 12 5 1 257.78 272.52 29.76 o 13 5 1 166.02 147.35 21.29 o -13 6 1 3.58 13.75 12.83 o -12 6 1 489.85 447.60 36.49 o -11 6 1 38.01 46.92 10.42 o -10 6 1 102.46 103.47 15.46 o -9 6 1 108.17 101.05 11.55 o -8 6 1 140.17 158.00 13.23 o -7 6 1 288.00 305.93 24.15 o -6 6 1 566.91 600.52 31.89 o -5 6 1 226.44 206.72 13.68 o -4 6 1 1171.61 1060.65 60.98 o -3 6 1 5.87 6.10 3.40 o -2 6 1 932.81 920.19 61.85 o -1 6 1 1661.16 1555.80 58.23 o 0 6 1 11741.75 12739.14 419.42 o 1 6 1 10908.30 11561.88 417.26 o 2 6 1 241.43 265.75 10.98 o 3 6 1 1443.15 1494.87 55.49 o 4 6 1 7.24 8.98 3.23 o 5 6 1 434.08 441.37 17.65 o 6 6 1 129.06 134.55 11.33 o 7 6 1 251.62 292.25 19.01 o 8 6 1 2366.02 2369.57 113.21 o 9 6 1 169.52 171.96 14.78 o 10 6 1 1.51 2.62 7.26 o 11 6 1 192.53 165.31 15.97 o 12 6 1 999.91 906.39 62.99 o 13 6 1 61.67 57.18 16.18 o -13 7 1 1114.99 997.49 68.52 o -12 7 1 141.44 150.30 21.14 o -11 7 1 409.46 427.42 27.63 o -10 7 1 560.16 527.56 31.31 o -9 7 1 202.64 182.79 15.09 o -8 7 1 30.54 19.84 7.29 o -7 7 1 34.89 48.28 8.33 o -6 7 1 154.86 171.63 11.71 o -5 7 1 3782.39 4117.73 169.42 o -4 7 1 559.28 570.95 29.80 o -3 7 1 3071.88 2860.01 231.72 o -2 7 1 102.34 105.55 7.24 o -1 7 1 3756.47 3817.31 139.42 o 0 7 1 613.92 537.80 19.98 o 1 7 1 2176.90 2156.71 80.16 o 2 7 1 197.45 198.59 10.10 o 3 7 1 633.41 577.55 23.08 o 4 7 1 71.42 84.11 6.04 o 5 7 1 1164.52 1189.17 45.20 o 6 7 1 183.47 200.62 12.93 o 7 7 1 954.63 1026.20 52.16 o 8 7 1 19.91 20.20 8.01 o 9 7 1 99.52 106.73 12.42 o 10 7 1 19.85 24.67 9.12 o 11 7 1 389.73 349.51 24.15 o 12 7 1 37.40 39.64 16.17 o -13 8 1 9.22 21.10 13.70 o -12 8 1 94.38 112.40 15.71 o -11 8 1 590.94 650.53 37.93 o -10 8 1 910.50 949.95 50.80 o -9 8 1 1281.99 1386.48 69.87 o -8 8 1 130.17 172.08 17.68 o -7 8 1 87.95 86.67 9.15 o -6 8 1 68.26 91.13 8.80 o -5 8 1 3741.35 3680.77 237.00 o -4 8 1 43.59 53.41 5.82 o -3 8 1 122.27 125.02 9.44 o -2 8 1 737.02 710.45 45.95 o -1 8 1 3817.57 4171.45 152.84 o 0 8 1 2621.87 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