#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201697.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_2201697_Fobs loop_ _publ_author_name 'Xu, Wen' 'Yu, Wentao' 'Xue, Gang' 'Fang, Qi' _publ_section_title ; Benzyltrimethylammonium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m772 _journal_page_last m774 _journal_volume 58 _journal_year 2002 _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 90.729 _cell_angle_gamma 90.000 _cell_length_a 10.3539 _cell_length_b 17.0677 _cell_length_c 13.5370 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ww6054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0234 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 295.14 _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 0 123.54 125.65 14.14 o 4 0 0 3427.10 3341.71 122.63 o 6 0 0 34212.80 32975.48 664.86 o 8 0 0 70.04 75.81 35.47 o 10 0 0 2.29 3.94 36.40 o 12 0 0 571.20 710.30 73.49 o 1 1 0 4679.22 4728.89 72.83 o 3 1 0 3107.37 3258.81 110.32 o 4 1 0 5.90 18.08 10.82 o 5 1 0 0.59 -11.11 33.50 o 6 1 0 37.52 38.70 18.54 o 7 1 0 1345.42 1299.76 45.35 o 8 1 0 540.48 540.96 35.35 o 9 1 0 4659.67 4374.89 133.49 o 10 1 0 4.84 -5.30 30.33 o 11 1 0 66.03 62.65 33.17 o 12 1 0 6.69 13.54 31.85 o 0 2 0 29034.11 29470.33 256.16 o 1 2 0 16768.99 16447.87 157.61 o 2 2 0 36.17 50.54 13.68 o 3 2 0 42.22 24.11 18.78 o 4 2 0 314.13 364.42 25.27 o 5 2 0 4323.38 4215.91 149.99 o 6 2 0 2870.11 2855.35 128.43 o 7 2 0 1633.20 1691.60 65.84 o 8 2 0 17.39 39.87 33.38 o 9 2 0 224.21 207.02 41.50 o 10 2 0 203.05 207.48 45.21 o 11 2 0 466.69 389.92 73.72 o 12 2 0 18.15 -13.21 51.70 o 1 3 0 1332.52 1370.92 37.75 o 2 3 0 8708.33 8090.11 213.04 o 3 3 0 93.07 79.75 16.23 o 4 3 0 156.98 235.99 23.65 o 5 3 0 15253.41 15217.94 435.36 o 6 3 0 72.55 85.08 31.53 o 7 3 0 263.57 277.72 41.03 o 8 3 0 290.28 277.03 40.34 o 9 3 0 21.93 5.33 36.86 o 10 3 0 9.48 12.29 42.66 o 11 3 0 1026.12 924.27 81.14 o 12 3 0 59.45 44.05 57.72 o 1 4 0 4151.25 4392.44 115.48 o 2 4 0 393.05 462.95 23.65 o 3 4 0 856.41 803.03 33.61 o 4 4 0 65.92 12.75 27.35 o 5 4 0 757.95 804.88 45.44 o 6 4 0 282.24 367.90 39.41 o 7 4 0 56.04 45.21 36.63 o 8 4 0 9.12 -35.01 35.01 o 9 4 0 181.00 224.17 49.38 o 10 4 0 95.33 115.91 50.77 o 11 4 0 901.44 885.56 71.17 o 12 4 0 85.53 126.81 61.20 o 1 5 0 1019.35 995.40 80.44 o 2 5 0 1368.38 1314.20 45.67 o 3 5 0 8343.00 8232.45 273.78 o 4 5 0 60.12 77.43 21.56 o 5 5 0 7227.70 7061.52 309.71 o 6 5 0 477.48 507.92 43.58 o 7 5 0 156.39 139.09 41.03 o 8 5 0 572.12 561.94 56.10 o 9 5 0 321.53 288.15 53.32 o 10 5 0 42.50 44.74 50.54 o 11 5 0 144.70 199.60 62.36 o 0 6 0 28669.42 27635.70 452.98 o 1 6 0 610.12 564.75 45.55 o 2 6 0 380.76 354.69 26.66 o 3 6 0 3752.11 3758.53 133.76 o 4 6 0 2586.48 2696.32 101.07 o 5 6 0 974.96 956.26 44.51 o 6 6 0 398.31 387.14 36.63 o 7 6 0 167.18 229.74 38.95 o 8 6 0 41.85 72.33 34.77 o 9 6 0 131.65 141.87 43.58 o 10 6 0 414.99 431.42 56.33 o 11 6 0 81.05 63.52 50.31 o 1 7 0 558.05 633.62 30.14 o 2 7 0 688.89 768.26 32.92 o 3 7 0 8325.75 8886.42 318.99 o 4 7 0 21.56 19.24 25.04 o 5 7 0 117.76 111.74 25.96 o 6 7 0 8764.06 8489.31 387.61 o 7 7 0 121.44 125.18 33.85 o 8 7 0 20.45 42.89 34.31 o 9 7 0 743.22 704.04 64.21 o 10 7 0 37.30 10.66 39.87 o 11 7 0 0.01 -25.73 43.81 o 0 8 0 885.29 890.89 39.41 o 1 8 0 254.49 293.71 18.36 o 2 8 0 29.90 18.78 20.86 o 3 8 0 2279.51 2214.59 97.13 o 4 8 0 898.90 1004.02 45.67 o 5 8 0 924.71 865.62 52.16 o 6 8 0 5.65 -28.51 35.24 o 7 8 0 375.54 491.00 49.61 o 8 8 0 1.78 25.04 31.76 o 9 8 0 222.26 260.10 49.15 o 10 8 0 411.31 451.82 61.20 o 11 8 0 29.27 50.77 48.22 o 1 9 0 184.71 146.92 17.68 o 2 9 0 1269.14 1282.67 53.55 o 3 9 0 139.58 108.96 35.01 o 4 9 0 5252.22 5011.29 190.33 o 5 9 0 611.07 636.35 42.42 o 6 9 0 2251.97 1980.22 81.83 o 7 9 0 133.51 182.68 38.48 o 8 9 0 1259.42 1310.72 72.33 o 9 9 0 129.09 118.46 45.44 o 10 9 0 330.77 388.77 57.72 o 11 9 0 216.25 273.32 58.65 o 0 10 0 288.21 323.62 38.48 o 1 10 0 17226.98 16590.38 342.65 o 2 10 0 2479.66 2246.82 92.73 o 3 10 0 0.49 -27.35 27.35 o 4 10 0 1225.93 1245.58 56.56 o 5 10 0 7127.05 6927.06 258.94 o 6 10 0 7.96 -22.95 37.09 o 7 10 0 60.44 29.44 35.70 o 8 10 0 151.45 211.89 45.67 o 9 10 0 140.31 110.81 49.15 o 10 10 0 2.98 40.80 46.83 o 1 11 0 95.73 91.35 22.61 o 2 11 0 2321.79 2189.79 85.31 o 3 11 0 24.39 9.27 29.21 o 4 11 0 7139.26 7098.84 264.04 o 5 11 0 215.77 215.13 37.79 o 6 11 0 52.03 39.41 38.71 o 7 11 0 69.41 -5.56 30.83 o 8 11 0 1481.91 1411.56 81.14 o 9 11 0 45.83 -2.09 40.80 o 10 11 0 642.32 633.57 69.31 o 0 12 0 1579.78 1550.19 76.73 o 1 12 0 2393.22 2409.41 111.62 o 2 12 0 992.07 923.58 55.87 o 3 12 0 6.59 -29.21 31.99 o 4 12 0 1655.45 1708.29 73.72 o 5 12 0 578.70 538.06 56.10 o 6 12 0 538.00 377.41 51.46 o 7 12 0 1.40 37.56 42.19 o 8 12 0 78.47 11.36 50.07 o 9 12 0 75.96 47.29 44.97 o 1 13 0 2406.45 2325.35 109.65 o 2 13 0 1027.45 960.21 62.59 o 3 13 0 247.33 285.84 45.44 o 4 13 0 52.18 85.54 46.36 o 5 13 0 363.72 384.13 53.78 o 6 13 0 1020.79 1089.33 74.18 o 7 13 0 1424.05 1398.12 81.37 o 8 13 0 115.24 112.43 52.39 o 9 13 0 19.09 -4.87 42.89 o 0 14 0 11.91 18.08 32.92 o 1 14 0 206.59 168.51 34.31 o 2 14 0 456.56 471.99 47.29 o 3 14 0 319.89 322.70 44.28 o 4 14 0 674.20 596.94 62.36 o 5 14 0 26.68 70.94 33.38 o 6 14 0 1104.52 1018.39 70.24 o 7 14 0 924.33 985.01 76.27 o 8 14 0 42.58 65.84 60.97 o 1 15 0 34.25 87.46 26.01 o 2 15 0 959.47 866.32 63.06 o 3 15 0 3.47 14.14 33.61 o 4 15 0 750.31 781.93 65.37 o 5 15 0 25.22 -40.57 53.32 o 6 15 0 179.15 162.97 51.46 o 7 15 0 858.28 808.59 71.86 o 8 15 0 33.31 31.76 42.89 o 0 16 0 234.01 242.02 44.05 o 1 16 0 226.44 208.53 32.99 o 2 16 0 750.06 687.58 56.10 o 3 16 0 0.43 9.97 31.99 o 4 16 0 605.29 510.70 60.27 o 5 16 0 155.86 150.92 49.38 o 6 16 0 1.00 -31.99 38.02 o 7 16 0 650.21 846.38 78.36 o 1 17 0 884.35 899.76 49.38 o 2 17 0 78.70 62.13 41.73 o 3 17 0 0.43 6.26 46.60 o 4 17 0 13.25 -1.16 40.11 o 5 17 0 5.96 -2.55 37.79 o 6 17 0 0.12 -12.52 38.02 o 0 18 0 218.41 271.00 47.06 o 1 18 0 23.92 18.27 32.68 o 2 18 0 275.47 130.05 49.61 o 3 18 0 3.01 -30.60 30.60 o 4 18 0 179.65 220.23 47.76 o 5 18 0 33.00 24.80 38.71 o 1 19 0 89.88 169.90 40.12 o 2 19 0 267.71 327.56 54.01 o 3 19 0 2.21 70.01 38.48 o 4 19 0 11.10 -16.23 36.40 o 0 20 0 529.30 574.45 75.34 o 1 20 0 12.96 1.10 35.10 o 2 20 0 42.52 72.56 46.36 o -11 0 1 12.30 5.10 48.45 o -9 0 1 1286.02 1383.28 69.78 o -7 0 1 236.85 292.10 35.93 o -5 0 1 3429.96 3653.05 137.93 o -3 0 1 10183.46 10030.23 260.34 o 1 0 1 22238.02 22932.96 171.20 o 3 0 1 13775.59 13262.52 290.01 o 5 0 1 1870.28 1779.46 76.96 o 7 0 1 7064.84 6930.77 235.99 o 9 0 1 641.18 633.11 50.07 o 11 0 1 31.79 25.50 47.52 o -12 1 1 93.35 138.96 40.54 o -11 1 1 163.07 190.91 36.41 o -10 1 1 15.18 67.21 25.22 o -9 1 1 931.94 934.57 43.37 o -8 1 1 46.13 59.53 27.89 o -7 1 1 314.34 286.29 73.14 o -6 1 1 5506.17 5383.89 287.81 o -5 1 1 357.19 328.65 40.45 o -4 1 1 12941.58 12790.04 246.08 o -3 1 1 882.23 931.24 25.10 o -2 1 1 855.25 895.93 40.80 o -1 1 1 1607.74 1755.85 41.34 o 1 1 1 8523.05 9358.95 182.61 o 2 1 1 148.88 181.40 11.96 o 3 1 1 225.34 196.21 13.76 o 4 1 1 210.11 197.24 17.62 o 5 1 1 1741.15 1624.52 54.83 o 6 1 1 35000.60 34250.64 478.24 o 7 1 1 874.31 847.27 35.98 o 8 1 1 330.60 343.60 34.66 o 9 1 1 233.84 227.84 57.38 o 10 1 1 1122.54 1016.52 48.04 o 11 1 1 14.56 37.96 31.69 o 12 1 1 900.30 1001.84 96.09 o -12 2 1 86.06 63.75 58.65 o -11 2 1 186.75 35.47 57.49 o -10 2 1 116.78 190.09 42.66 o -9 2 1 593.45 569.82 53.09 o -8 2 1 5747.92 5613.10 224.40 o -7 2 1 114.46 133.53 27.82 o -6 2 1 159.17 162.28 27.12 o -5 2 1 8225.96 8268.85 324.55 o -4 2 1 23772.16 23479.37 482.65 o -3 2 1 205.35 186.15 20.86 o -2 2 1 10720.77 10807.76 250.14 o 1 2 1 8590.16 8897.42 324.78 o 3 2 1 4432.89 4525.16 196.12 o 4 2 1 115.22 90.18 20.86 o 5 2 1 91.48 78.59 22.95 o 6 2 1 950.66 914.54 46.60 o 7 2 1 1494.76 1487.37 64.45 o 8 2 1 639.33 637.28 47.76 o 9 2 1 491.88 497.03 51.46 o 10 2 1 513.47 507.69 59.81 o 11 2 1 773.15 794.68 78.12 o 12 2 1 14.98 0.46 42.66 o -12 3 1 0.50 -26.20 37.09 o -11 3 1 1244.18 1246.97 81.60 o -10 3 1 638.10 618.73 65.37 o -9 3 1 58.72 73.72 36.40 o -8 3 1 3.59 76.27 37.56 o -7 3 1 7.09 11.82 29.21 o -6 3 1 5.01 7.88 33.15 o -5 3 1 23334.74 23883.43 556.37 o -4 3 1 27228.04 26447.38 534.58 o -3 3 1 781.51 773.13 33.15 o -2 3 1 828.93 1025.35 44.51 o -1 3 1 1339.29 1380.89 42.02 o 0 3 1 4404.67 4376.17 97.94 o 1 3 1 79499.48 75640.51 2587.13 o 2 3 1 1479.52 1500.35 59.81 o 3 3 1 1534.50 1531.65 57.96 o 4 3 1 16.13 -1.39 19.70 o 5 3 1 2859.23 2802.96 113.82 o 6 3 1 22.61 -12.75 28.28 o 7 3 1 2485.29 2624.69 120.32 o 8 3 1 54.06 58.88 37.09 o 9 3 1 246.09 251.76 47.52 o 10 3 1 10.19 28.51 43.58 o 11 3 1 2.60 -28.05 48.45 o 12 3 1 10.30 -17.62 48.45 o -12 4 1 63.84 55.64 61.66 o -11 4 1 695.25 654.66 77.43 o -10 4 1 184.77 136.54 59.11 o -9 4 1 326.89 315.97 56.80 o -8 4 1 2182.41 2243.80 117.07 o -7 4 1 24.67 25.50 31.76 o -6 4 1 798.16 698.71 49.15 o -5 4 1 10231.64 10352.46 389.00 o -4 4 1 710.77 764.78 42.89 o -3 4 1 222.43 224.64 23.18 o -2 4 1 6566.57 6614.10 219.54 o -1 4 1 6374.03 6625.88 159.15 o 0 4 1 254.85 295.31 13.74 o 1 4 1 24111.19 25091.05 493.32 o 2 4 1 13813.07 13497.12 303.45 o 3 4 1 830.19 907.35 40.80 o 4 4 1 5540.36 5734.11 261.49 o 5 4 1 938.77 929.14 47.29 o 6 4 1 1293.07 1324.63 54.25 o 7 4 1 3159.77 3294.42 137.47 o 8 4 1 321.50 409.40 49.61 o 9 4 1 236.14 162.97 46.36 o 10 4 1 167.04 169.69 45.21 o 11 4 1 613.45 616.65 71.17 o 12 4 1 117.23 146.97 52.86 o -11 5 1 476.32 388.77 59.11 o -10 5 1 914.85 856.35 69.31 o -9 5 1 138.36 104.09 45.90 o -8 5 1 66.46 80.21 41.26 o -7 5 1 98.00 74.65 30.14 o -6 5 1 1054.12 1093.50 56.56 o -5 5 1 2524.18 2423.70 102.23 o -4 5 1 1091.94 1095.59 56.56 o -3 5 1 2877.34 2996.76 106.87 o -2 5 1 14319.54 14031.47 321.30 o -1 5 1 7153.81 6935.84 361.29 o 0 5 1 338.71 403.97 28.17 o 1 5 1 616.30 655.72 27.47 o 2 5 1 2293.87 2448.04 98.52 o 3 5 1 517.26 511.17 28.75 o 4 5 1 108.19 60.97 27.82 o 5 5 1 232.93 274.94 29.21 o 6 5 1 220.44 228.11 37.32 o 7 5 1 408.35 387.84 54.25 o 8 5 1 458.16 431.19 51.23 o 9 5 1 6.41 33.15 29.67 o 10 5 1 68.69 52.86 42.42 o 11 5 1 23.18 34.77 47.29 o -11 6 1 0.05 -30.60 36.63 o -10 6 1 25.47 -2.09 50.07 o -9 6 1 2514.52 2222.47 97.83 o -8 6 1 9.55 29.67 35.93 o -7 6 1 85.35 107.33 36.16 o -6 6 1 75.18 56.33 35.24 o -5 6 1 159.26 197.51 27.59 o -4 6 1 1134.21 1099.07 47.76 o -3 6 1 1065.78 1056.88 51.93 o -2 6 1 3681.07 3873.51 130.75 o -1 6 1 3130.06 3193.27 80.89 o 0 6 1 5925.38 5526.74 151.65 o 1 6 1 392.86 392.92 17.78 o 2 6 1 1021.45 1080.29 48.68 o 3 6 1 2326.64 2103.32 89.48 o 4 6 1 13.80 -17.85 17.85 o 5 6 1 45.25 31.30 29.21 o 6 6 1 452.52 427.02 39.18 o 7 6 1 173.14 248.51 42.19 o 8 6 1 0.72 -33.61 33.61 o 9 6 1 980.64 1146.36 68.62 o 10 6 1 9.42 -12.29 36.86 o 11 6 1 4.24 27.82 48.91 o -11 7 1 5.80 -28.98 35.24 o -10 7 1 1341.59 1205.47 88.79 o -9 7 1 1128.52 1130.36 77.89 o -8 7 1 9.76 -5.33 32.22 o -7 7 1 637.78 723.52 54.71 o -6 7 1 465.09 525.31 42.19 o -5 7 1 562.65 524.61 43.81 o -4 7 1 1277.56 1192.49 53.78 o -3 7 1 8559.58 7821.90 304.85 o -2 7 1 109.49 98.29 20.17 o -1 7 1 1066.44 1098.46 33.41 o 0 7 1 479.45 465.69 20.47 o 1 7 1 1298.11 1195.80 40.35 o 2 7 1 471.71 412.18 28.75 o 3 7 1 24.78 42.19 22.72 o 4 7 1 1264.27 1273.40 49.84 o 5 7 1 23.94 19.94 25.73 o 6 7 1 407.72 413.80 39.41 o 7 7 1 1929.32 1992.28 94.58 o 8 7 1 20.50 60.51 38.25 o 9 7 1 345.38 351.21 49.38 o 10 7 1 139.21 123.10 65.84 o 11 7 1 1.00 27.35 43.35 o -11 8 1 12.03 43.12 46.13 o -10 8 1 136.08 105.94 60.74 o -9 8 1 2273.68 2294.80 111.51 o -8 8 1 314.34 371.84 52.39 o -7 8 1 1969.47 1937.10 86.01 o -6 8 1 869.10 899.24 52.16 o -5 8 1 1343.52 1221.70 58.19 o -4 8 1 30.31 54.94 27.82 o -3 8 1 14164.53 13942.45 426.09 o -2 8 1 198.20 231.13 31.53 o -1 8 1 7.88 13.84 15.06 o 0 8 1 4441.50 4438.85 227.42 o 1 8 1 25.33 44.58 22.25 o 2 8 1 3152.54 2929.30 109.42 o 3 8 1 1023.25 1084.00 50.77 o 4 8 1 3186.49 3127.51 130.98 o 5 8 1 490.93 458.31 37.79 o 6 8 1 1.40 9.50 33.15 o 7 8 1 1970.16 1862.46 71.63 o 8 8 1 16.47 28.98 32.92 o 9 8 1 452.09 491.93 52.62 o 10 8 1 91.96 104.32 48.22 o 11 8 1 193.99 265.90 52.39 o -11 9 1 87.89 76.04 54.94 o -10 9 1 19.38 -13.21 41.73 o -9 9 1 882.24 891.82 69.78 o -8 9 1 0.03 29.21 37.32 o -7 9 1 892.32 969.48 59.35 o -6 9 1 93.73 129.12 38.02 o -5 9 1 268.43 242.25 34.31 o -4 9 1 99.47 138.17 31.53 o -3 9 1 3907.62 3877.45 154.86 o -2 9 1 326.58 304.85 29.44 o -1 9 1 145.87 205.50 19.71 o 0 9 1 128.90 123.07 16.52 o 1 9 1 6.81 31.81 13.96 o 2 9 1 184.46 247.35 28.05 o 3 9 1 64.09 75.11 26.66 o 4 9 1 122.60 163.90 31.76 o 5 9 1 4309.38 3944.45 168.77 o 6 9 1 825.87 836.41 55.41 o 7 9 1 384.99 395.26 48.91 o 8 9 1 429.78 448.34 60.04 o 9 9 1 13.30 11.59 41.50 o 10 9 1 3.52 54.01 44.28 o -10 10 1 3.65 -30.60 38.71 o -9 10 1 57.49 125.65 40.11 o -8 10 1 598.87 599.26 66.07 o -7 10 1 527.78 499.81 59.58 o -6 10 1 68.87 68.62 38.71 o -5 10 1 4215.81 4093.74 164.83 o -4 10 1 4962.67 4540.46 172.01 o -3 10 1 159.94 181.52 32.22 o -2 10 1 3080.45 2938.80 125.18 o -1 10 1 10.24 17.82 17.35 o 0 10 1 286.77 283.81 44.97 o 1 10 1 519.96 564.92 29.67 o 2 10 1 24274.67 22607.95 588.83 o 3 10 1 201.88 225.33 37.56 o 4 10 1 2670.21 2608.92 120.32 o 5 10 1 76.26 53.09 37.56 o 6 10 1 76.25 103.62 42.66 o 7 10 1 15.47 -32.69 32.69 o 8 10 1 661.56 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