#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012534.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_2012534_Fobs loop_ _publ_author_name 'Comerlato, Nadia M.' 'Harrison, William T. A.' 'Howie, R. Alan' 'Low, John Nicolson' 'Silvino, Alexandre C.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' _publ_section_title ; Bis(tetra-n-butylammonium) (a redetermination at 150K) and bis(tetraphenylarsonium) bis(1,3-dithiole-2-thione-4,5-dithiolato)zinc(II) (at 300K) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m105 _journal_page_last m108 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.954 _cell_angle_gamma 90.000 _cell_length_a 19.2564 _cell_length_b 8.9478 _cell_length_c 29.2379 _exptl_crystal_F_000 2016.00 _reflns_d_resolution_high 0.7419 _[local]_cod_data_source_file tr1005IV150sup2.hkl _[local]_cod_data_source_block IV150 #BEGIN Tags that were not found in dictionaries: _shelx_title ' (NBu4)2 Zn(DMIT)2 - Soton 00SRC144 (Z=4, C2/c)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.23 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 38.06 59.32 8.95 o 6 0 0 1580.14 1439.45 32.73 o 8 0 0 24555.56 23835.26 411.60 o 10 0 0 64887.59 66205.97 1305.17 o 12 0 0 8288.77 9033.65 284.21 o 14 0 0 78.99 26.28 33.71 o 16 0 0 1695.81 1682.45 119.91 o 18 0 0 1644.63 1421.82 134.60 o 20 0 0 1043.16 970.93 132.76 o 22 0 0 153.49 271.64 161.52 o 3 1 0 63.46 57.72 6.59 o 5 1 0 9937.87 9875.39 136.85 o 7 1 0 1959.16 1956.31 41.39 o 9 1 0 38928.61 39777.62 626.42 o 11 1 0 10995.29 11364.61 196.01 o 13 1 0 2859.24 2937.95 104.86 o 15 1 0 191.45 227.45 36.84 o 17 1 0 1695.89 1612.47 78.52 o 19 1 0 816.91 844.41 77.12 o 21 1 0 248.80 470.00 119.70 o 23 1 0 37.57 117.47 212.91 o 0 2 0 22699.03 22899.21 532.39 o 2 2 0 83998.79 83231.48 1144.21 o 4 2 0 5769.35 5723.92 103.13 o 6 2 0 5910.51 5660.75 96.17 o 8 2 0 14925.85 14149.71 269.53 o 10 2 0 3550.55 3489.46 115.33 o 12 2 0 5109.10 5416.91 189.35 o 14 2 0 2405.14 2496.50 75.21 o 16 2 0 378.13 349.35 20.92 o 18 2 0 803.45 890.47 67.83 o 20 2 0 81.25 111.59 61.09 o 22 2 0 70.49 58.73 139.49 o 1 3 0 41.19 104.67 22.79 o 3 3 0 4384.08 4461.05 91.35 o 5 3 0 7825.38 7253.98 110.61 o 7 3 0 16376.77 16770.25 356.43 o 9 3 0 35.84 20.46 21.08 o 11 3 0 352.73 355.35 32.96 o 13 3 0 2676.13 2822.70 100.55 o 15 3 0 8.92 -20.72 36.21 o 17 3 0 16.38 63.58 52.10 o 19 3 0 213.68 283.73 97.87 o 23 3 0 31.14 73.42 132.15 o 0 4 0 1967.24 1795.25 63.07 o 2 4 0 9970.70 9877.74 147.25 o 4 4 0 10799.42 11313.43 240.95 o 6 4 0 102.05 86.88 15.76 o 8 4 0 61.13 84.86 15.14 o 10 4 0 1027.13 933.97 46.22 o 12 4 0 430.01 341.73 42.17 o 14 4 0 170.32 140.90 43.62 o 16 4 0 106.01 84.09 56.40 o 18 4 0 5.98 0.17 60.99 o 20 4 0 59.14 241.68 142.15 o 1 5 0 799.47 849.88 35.59 o 3 5 0 6853.29 7032.31 164.08 o 5 5 0 8189.76 8023.92 158.07 o 7 5 0 1486.42 1613.53 68.52 o 9 5 0 20.42 16.75 18.48 o 11 5 0 338.14 346.28 43.41 o 13 5 0 2147.69 2258.84 158.50 o 15 5 0 221.81 267.84 59.42 o 17 5 0 150.63 29.15 66.84 o 19 5 0 11.36 226.76 108.00 o 0 6 0 1716.88 1640.34 65.09 o 2 6 0 1708.06 1754.02 59.66 o 4 6 0 6484.14 6239.69 139.24 o 6 6 0 2890.60 3068.52 82.03 o 8 6 0 591.47 510.24 30.83 o 10 6 0 43.66 35.18 26.04 o 12 6 0 573.09 552.33 61.64 o 14 6 0 912.88 909.51 122.08 o 16 6 0 84.28 67.14 71.79 o 18 6 0 43.03 131.54 153.56 o 20 6 0 0.14 58.73 212.29 o 1 7 0 639.81 736.27 43.89 o 3 7 0 2402.00 2361.05 68.09 o 5 7 0 2498.04 2438.15 99.75 o 7 7 0 790.86 804.78 54.24 o 9 7 0 298.13 258.53 43.18 o 11 7 0 723.99 722.29 67.96 o 13 7 0 348.28 293.06 63.24 o 15 7 0 118.77 140.52 69.19 o 17 7 0 90.58 190.27 153.56 o 19 7 0 11.76 -22.02 190.27 o 0 8 0 1114.30 1179.62 89.78 o 2 8 0 388.40 293.53 42.78 o 4 8 0 638.52 754.92 56.29 o 6 8 0 904.69 824.91 56.70 o 8 8 0 55.16 119.24 57.66 o 10 8 0 383.00 479.36 134.90 o 12 8 0 141.20 103.67 144.13 o 14 8 0 62.58 55.47 120.99 o 16 8 0 106.24 29.37 146.83 o 18 8 0 5.60 95.44 190.27 o 1 9 0 37.59 68.87 79.27 o 3 9 0 347.16 430.96 103.77 o 5 9 0 562.38 773.21 127.21 o 7 9 0 140.34 51.13 154.79 o 9 9 0 21.78 25.63 61.99 o 11 9 0 47.21 88.86 112.12 o 13 9 0 47.72 -14.68 154.17 o 15 9 0 108.45 110.12 212.91 o 0 10 0 46.93 206.79 184.76 o 2 10 0 63.66 116.09 91.17 o 4 10 0 206.10 11.94 235.85 o 6 10 0 21.84 150.72 104.04 o 8 10 0 7.26 191.49 162.13 o 10 10 0 0.08 198.84 213.52 o 12 10 0 2.15 154.17 212.91 o 1 11 0 0.21 -88.62 110.97 o 3 11 0 28.82 81.64 125.11 o 5 11 0 0.01 -176.81 176.81 o -23 1 1 3.24 -132.15 132.15 o -21 1 1 0.76 7.34 88.10 o -19 1 1 46.29 22.50 36.19 o -17 1 1 244.03 186.87 39.16 o -15 1 1 348.09 382.72 35.11 o -13 1 1 644.97 596.50 46.74 o -11 1 1 4426.92 4697.74 80.10 o -9 1 1 1041.51 950.34 28.10 o -7 1 1 2.59 -9.49 9.49 o -5 1 1 18.80 9.06 11.00 o -3 1 1 1884.82 1553.92 27.03 o 3 1 1 13326.36 12180.66 571.96 o 5 1 1 7333.17 7552.62 108.24 o 7 1 1 2385.89 2252.80 41.08 o 9 1 1 8634.96 8589.47 200.85 o 11 1 1 1498.32 1415.79 41.02 o 13 1 1 1230.90 1181.12 46.73 o 15 1 1 2.53 -14.74 23.36 o 17 1 1 78.15 89.08 29.97 o 19 1 1 7.43 -19.96 49.52 o 21 1 1 70.42 118.22 77.87 o 23 1 1 27.73 146.73 203.73 o -22 2 1 0.29 -95.44 139.49 o -20 2 1 3.67 -22.02 102.78 o -18 2 1 184.91 172.98 22.90 o -16 2 1 34.95 41.60 20.43 o -14 2 1 72.76 80.82 24.82 o -12 2 1 126.63 111.06 26.60 o -10 2 1 4676.39 4366.20 86.87 o -8 2 1 20.15 16.20 10.90 o -6 2 1 2174.58 2013.00 44.31 o -4 2 1 1875.55 2107.68 35.31 o -2 2 1 3877.10 3560.23 53.04 o 0 2 1 68457.90 68229.41 942.54 o 2 2 1 100486.66 97621.88 1419.69 o 4 2 1 3828.87 3393.99 54.37 o 6 2 1 1019.64 981.47 29.84 o 8 2 1 2672.58 2222.59 61.99 o 10 2 1 1848.61 1879.30 61.25 o 12 2 1 3.65 -30.44 35.53 o 14 2 1 198.81 198.22 51.70 o 16 2 1 772.63 836.96 66.81 o 18 2 1 17.98 -41.32 41.32 o 20 2 1 49.91 25.88 65.21 o 22 2 1 4.16 -68.83 82.58 o -23 3 1 0.19 -14.68 161.52 o -21 3 1 60.68 -227.59 227.59 o -19 3 1 30.52 88.10 88.10 o -17 3 1 10.62 62.36 52.77 o -15 3 1 407.49 447.43 53.45 o -13 3 1 711.33 681.99 55.24 o -11 3 1 959.58 908.51 43.93 o -9 3 1 536.19 543.20 24.56 o -7 3 1 678.21 695.75 32.62 o -5 3 1 11828.96 12360.26 187.17 o -3 3 1 773.63 926.05 24.88 o -1 3 1 3430.18 3674.07 68.89 o 1 3 1 271.97 320.60 62.70 o 3 3 1 7733.29 7214.21 116.05 o 5 3 1 951.25 930.48 23.71 o 7 3 1 1104.14 1051.03 49.65 o 9 3 1 8.55 -3.98 25.32 o 11 3 1 107.17 64.69 36.46 o 13 3 1 557.53 646.35 61.07 o 15 3 1 68.16 55.65 43.41 o 17 3 1 198.82 203.45 58.45 o 19 3 1 52.61 -2.64 63.71 o 21 3 1 1.06 -46.69 111.26 o 23 3 1 8.11 29.37 176.20 o -20 4 1 25.75 285.01 143.96 o -18 4 1 21.48 53.15 77.89 o -16 4 1 19.31 87.70 64.54 o -14 4 1 479.59 424.90 38.58 o -12 4 1 22.86 28.14 33.84 o -10 4 1 473.15 521.54 28.30 o -8 4 1 93.09 105.88 17.44 o -6 4 1 1926.45 2080.15 50.10 o -4 4 1 15.02 59.00 15.44 o -2 4 1 125.65 107.45 24.58 o 0 4 1 3101.14 3136.06 71.50 o 2 4 1 3769.29 3865.82 67.75 o 4 4 1 1282.68 1336.96 37.86 o 6 4 1 36.89 19.79 15.37 o 8 4 1 306.08 283.56 19.04 o 10 4 1 2648.10 2705.55 83.20 o 12 4 1 1650.05 1711.08 74.11 o 14 4 1 641.34 492.67 50.07 o 16 4 1 23.34 81.64 62.10 o 18 4 1 4.20 34.17 76.26 o 20 4 1 73.51 198.25 91.02 o -19 5 1 0.53 39.57 171.07 o -17 5 1 9.05 8.25 68.06 o -15 5 1 9.25 24.90 46.66 o -13 5 1 309.52 285.80 47.55 o -11 5 1 9.78 -20.04 28.08 o -9 5 1 474.03 413.64 27.24 o -7 5 1 12.37 32.81 18.72 o -5 5 1 228.34 259.92 25.50 o -3 5 1 405.80 415.27 30.19 o -1 5 1 125.82 110.80 24.87 o 1 5 1 272.13 192.66 33.56 o 3 5 1 3647.12 4099.20 77.95 o 5 5 1 593.96 615.37 26.70 o 7 5 1 165.30 190.07 29.81 o 9 5 1 980.56 848.58 30.32 o 11 5 1 83.11 31.00 49.94 o 13 5 1 407.30 442.55 53.79 o 15 5 1 45.55 -33.34 53.62 o 17 5 1 1.79 -50.06 52.25 o 19 5 1 21.01 92.25 97.38 o 21 5 1 0.61 -44.05 205.56 o -20 6 1 0.65 -44.05 153.56 o -18 6 1 10.47 -131.54 146.22 o -16 6 1 1.73 58.71 79.92 o -14 6 1 478.97 644.38 86.99 o -12 6 1 23.85 13.82 42.53 o -10 6 1 11.12 25.02 22.56 o -8 6 1 131.68 143.61 26.75 o -6 6 1 22.73 65.25 29.01 o -4 6 1 970.91 942.67 41.71 o -2 6 1 24.70 56.70 27.01 o 0 6 1 1.97 16.89 26.51 o 2 6 1 272.39 232.78 25.68 o 4 6 1 426.99 555.39 46.79 o 6 6 1 303.51 329.26 27.87 o 8 6 1 683.60 605.99 37.71 o 10 6 1 507.44 471.66 36.71 o 12 6 1 59.20 14.73 42.31 o 14 6 1 7.41 -15.85 58.92 o 16 6 1 26.66 26.02 62.73 o 18 6 1 30.97 14.68 204.95 o 20 6 1 0.10 58.73 138.88 o -19 7 1 4.02 555.51 248.39 o -17 7 1 0.00 124.20 219.64 o -15 7 1 0.03 -37.57 73.82 o -13 7 1 278.57 311.94 59.70 o -11 7 1 7.69 76.18 34.88 o -9 7 1 159.70 157.03 49.84 o -7 7 1 48.69 75.20 36.17 o -5 7 1 259.00 370.15 41.93 o -3 7 1 395.07 377.89 33.48 o -1 7 1 87.65 101.22 32.56 o 1 7 1 488.66 453.36 35.46 o 3 7 1 1103.91 976.98 69.25 o 5 7 1 54.01 99.02 32.12 o 7 7 1 672.34 710.71 40.36 o 9 7 1 0.08 58.62 36.60 o 11 7 1 30.41 100.63 57.71 o 13 7 1 76.86 153.65 73.84 o 15 7 1 0.02 -30.08 80.57 o 17 7 1 46.78 160.90 175.59 o 19 7 1 0.09 -36.71 249.00 o -16 8 1 0.86 -175.59 175.59 o -14 8 1 8.45 -110.19 141.28 o -12 8 1 146.89 133.22 100.33 o -10 8 1 160.43 170.89 65.26 o -8 8 1 128.81 183.87 50.76 o -6 8 1 29.42 20.18 43.96 o -4 8 1 10.12 66.06 50.34 o -2 8 1 899.48 814.70 57.43 o 0 8 1 178.45 170.21 44.78 o 2 8 1 143.08 152.46 38.09 o 4 8 1 328.72 246.38 70.59 o 6 8 1 25.79 7.71 44.44 o 8 8 1 115.81 93.87 54.44 o 10 8 1 185.80 133.18 85.15 o 12 8 1 79.32 87.47 46.63 o 14 8 1 10.70 14.62 88.40 o 16 8 1 11.27 -161.52 256.96 o -15 9 1 1.81 14.68 300.39 o -13 9 1 0.35 205.56 249.61 o -11 9 1 153.76 114.39 108.30 o -9 9 1 17.22 20.87 75.68 o -7 9 1 100.04 159.25 81.53 o -5 9 1 28.48 140.41 88.68 o -3 9 1 14.53 -7.23 64.93 o -1 9 1 421.84 488.77 87.33 o 1 9 1 63.63 85.53 57.15 o 3 9 1 18.20 5.58 107.37 o 5 9 1 68.20 152.48 63.24 o 7 9 1 2.88 -8.60 69.97 o 9 9 1 201.97 182.85 67.38 o 11 9 1 82.91 -24.46 155.81 o 13 9 1 5.87 -264.91 264.91 o 15 9 1 0.46 73.42 301.01 o -12 10 1 4.94 286.32 301.01 o -10 10 1 18.64 161.52 220.25 o -8 10 1 4.93 228.20 228.20 o -6 10 1 41.34 7.65 109.45 o -4 10 1 22.09 -35.64 93.88 o -2 10 1 18.13 102.23 88.23 o 0 10 1 37.87 -7.53 106.96 o 2 10 1 0.39 -43.97 95.75 o 4 10 1 69.70 20.58 123.63 o 6 10 1 40.76 -83.16 83.16 o 8 10 1 13.07 29.37 258.18 o 10 10 1 26.04 198.84 294.89 o 12 10 1 0.08 272.25 286.93 o -5 11 1 5.68 73.42 168.86 o -3 11 1 33.00 23.76 119.31 o -1 11 1 6.33 101.80 106.56 o 1 11 1 0.80 -95.76 114.04 o 3 11 1 6.13 80.03 137.16 o 5 11 1 23.48 206.18 257.57 o -22 0 2 236.87 150.86 346.58 o -20 0 2 297.34 264.30 117.47 o -18 0 2 1291.54 1092.44 288.16 o -16 0 2 992.21 1085.50 74.82 o -14 0 2 1269.09 1289.19 75.77 o -12 0 2 17583.12 18310.42 536.88 o -10 0 2 25724.13 24781.35 567.90 o -8 0 2 73.91 50.32 17.73 o -6 0 2 53165.22 52165.36 1228.76 o -4 0 2 24.21 40.53 13.09 o 4 0 2 46413.79 46996.54 863.85 o 6 0 2 16372.34 17330.88 317.56 o 8 0 2 47142.01 47226.03 796.81 o 10 0 2 19150.70 21175.03 676.74 o 12 0 2 23.05 11.11 26.31 o 14 0 2 1308.63 1406.82 102.31 o 16 0 2 3106.02 3232.75 245.94 o 18 0 2 314.68 282.65 74.64 o 20 0 2 794.47 1104.91 162.13 o 22 0 2 3.61 124.81 176.20 o -23 1 2 122.24 186.39 115.63 o -21 1 2 216.29 140.76 87.79 o -19 1 2 451.48 355.37 45.37 o -17 1 2 343.23 298.79 39.20 o -15 1 2 2275.93 2478.74 180.19 o -13 1 2 4068.50 4309.71 112.89 o -11 1 2 12302.92 12605.07 277.94 o -9 1 2 490.90 368.76 19.56 o -7 1 2 4779.40 4585.02 78.53 o -5 1 2 22777.23 23159.47 352.46 o -3 1 2 59478.70 61741.46 860.41 o 3 1 2 385.61 269.13 11.41 o 5 1 2 863.33 689.56 18.48 o 7 1 2 31188.38 31145.24 421.79 o 9 1 2 15254.83 15696.25 313.69 o 11 1 2 3647.42 3691.14 79.85 o 13 1 2 34.94 54.17 22.85 o 15 1 2 2974.19 2968.05 91.68 o 17 1 2 976.84 1016.04 80.10 o 19 1 2 240.53 285.68 73.54 o 21 1 2 69.42 15.72 79.13 o 23 1 2 4.55 34.98 133.51 o -22 2 2 74.65 14.68 146.83 o -20 2 2 38.37 24.90 64.75 o -18 2 2 0.67 4.00 30.16 o -16 2 2 684.66 636.96 37.89 o -14 2 2 7058.19 7368.22 187.31 o -12 2 2 4640.76 4670.31 127.91 o -10 2 2 55.97 50.45 9.32 o -8 2 2 142.01 151.49 22.36 o -6 2 2 3748.39 3828.41 81.23 o -4 2 2 102644.70 100583.26 1320.18 o -2 2 2 77424.75 76364.22 1076.34 o 0 2 2 12933.09 15238.76 219.54 o 2 2 2 14276.62 14551.61 225.29 o 4 2 2 17459.01 16944.20 315.61 o 6 2 2 28593.85 29385.21 557.65 o 8 2 2 10126.25 11343.24 471.00 o 10 2 2 109.23 99.54 28.08 o 12 2 2 1603.13 1560.53 77.85 o 14 2 2 880.18 926.73 154.79 o 16 2 2 1279.72 1189.17 63.05 o 18 2 2 293.19 319.38 58.91 o 20 2 2 0.62 -35.23 73.49 o 22 2 2 27.30 43.64 95.01 o -23 3 2 44.92 -51.39 168.86 o -21 3 2 28.00 160.67 157.84 o -19 3 2 28.87 -66.07 95.44 o -17 3 2 61.94 95.44 66.07 o -15 3 2 1519.65 1311.86 109.41 o -13 3 2 2294.90 2415.96 94.44 o -11 3 2 90.97 68.27 15.21 o -9 3 2 738.82 769.48 24.93 o -7 3 2 4985.53 5034.97 96.85 o -5 3 2 39624.07 41343.98 705.44 o -3 3 2 24694.68 24257.84 345.81 o -1 3 2 4152.18 3862.25 70.30 o 1 3 2 1978.57 2115.37 37.53 o 3 3 2 1303.83 1065.20 26.88 o 5 3 2 1167.78 1234.53 28.74 o 7 3 2 5199.71 6069.71 118.95 o 9 3 2 286.58 289.41 33.88 o 11 3 2 155.63 102.42 54.66 o 13 3 2 984.89 900.98 53.54 o 15 3 2 24.47 -47.28 47.28 o 17 3 2 157.53 195.00 75.90 o 19 3 2 3.19 28.11 107.87 o 21 3 2 0.47 -19.70 106.33 o -20 4 2 9.14 321.94 178.01 o -18 4 2 160.64 201.12 74.21 o -16 4 2 66.77 11.93 73.42 o -14 4 2 96.38 140.61 38.32 o -12 4 2 1276.11 1315.76 55.88 o -10 4 2 555.84 533.25 31.42 o -8 4 2 4460.09 4466.96 235.95 o -6 4 2 255.33 282.40 20.55 o -4 4 2 6219.57 5886.41 105.99 o -2 4 2 286.63 276.30 23.80 o 0 4 2 742.06 752.35 25.63 o 2 4 2 1647.95 1413.51 48.80 o 4 4 2 64.99 78.24 16.63 o 6 4 2 304.85 344.71 19.92 o 8 4 2 1080.96 1159.51 75.06 o 10 4 2 35.86 40.77 29.50 o 12 4 2 302.88 264.64 40.71 o 14 4 2 19.13 4.28 39.15 o 16 4 2 49.88 74.78 43.84 o 18 4 2 31.29 104.17 85.42 o 20 4 2 0.06 51.90 78.62 o -19 5 2 130.69 319.40 154.48 o -17 5 2 36.81 33.11 59.40 o -15 5 2 560.82 663.71 78.48 o -13 5 2 7.88 40.07 36.16 o -11 5 2 79.14 130.84 22.40 o -9 5 2 2295.22 2205.67 55.33 o -7 5 2 3917.94 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