#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200361.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_2200361_Fobs loop_ _publ_author_name 'Zhao, Yingjun' 'Su, Weiping' 'Cao, Rong' 'Hong, Maochun' _publ_section_title ; Bis(quinoxaline-2,3-dithiolato-S,S')nickel(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m229 _journal_page_last m230 _journal_volume 57 _journal_year 2001 _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 90.205 _cell_angle_gamma 90.000 _cell_length_a 6.6528 _cell_length_b 5.7251 _cell_length_c 20.9637 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file wn6018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 1 0 0 4432.89 5527.53 263.67 o 2 0 0 438.98 595.99 36.26 o 3 0 0 1470.59 1509.94 82.53 o 4 0 0 1283.83 1482.73 83.09 o 5 0 0 37.97 47.44 17.92 o 6 0 0 2091.46 2391.10 133.85 o 7 0 0 2666.88 2554.57 141.60 o 1 1 0 52.39 67.14 7.90 o 2 1 0 4700.47 4959.34 169.63 o 3 1 0 2774.36 3578.75 137.06 o 4 1 0 1844.93 2165.50 81.94 o 5 1 0 3025.61 3679.57 134.29 o 6 1 0 28.89 60.65 25.06 o 7 1 0 0.27 0.89 19.17 o 0 2 0 174.34 170.86 12.64 o 1 2 0 470.33 368.69 21.61 o 2 2 0 7036.92 7712.03 260.34 o 3 2 0 4207.42 5052.27 175.63 o 4 2 0 2889.96 3146.97 166.53 o 5 2 0 1187.75 1201.06 78.03 o 6 2 0 17.66 35.68 21.45 o 7 2 0 15.20 15.91 23.23 o 1 3 0 2277.33 2416.29 104.71 o 2 3 0 693.88 638.28 46.03 o 3 3 0 1.97 5.39 16.03 o 4 3 0 44.13 51.85 20.99 o 5 3 0 105.44 72.91 24.68 o 6 3 0 58.52 69.98 25.62 o 7 3 0 69.71 13.86 24.06 o 0 4 0 1244.05 1168.93 54.79 o 1 4 0 942.23 945.75 43.28 o 2 4 0 856.85 976.68 64.78 o 3 4 0 128.80 104.54 22.44 o 4 4 0 358.24 289.93 35.70 o 5 4 0 640.40 652.57 57.56 o 6 4 0 620.06 722.90 66.10 o 1 5 0 1172.66 1107.92 74.10 o 2 5 0 136.71 131.42 23.05 o 3 5 0 18.57 -11.25 49.70 o 4 5 0 35.41 -8.23 27.17 o 5 5 0 202.92 220.90 39.47 o 0 6 0 78.46 85.19 45.92 o 1 6 0 156.65 127.42 45.47 o 2 6 0 77.40 127.04 49.16 o 3 6 0 706.61 780.38 91.08 o -7 1 1 539.44 552.66 50.92 o -6 1 1 1507.19 1237.07 76.68 o -5 1 1 26.26 -10.66 10.66 o -4 1 1 1340.06 1529.05 61.10 o -3 1 1 1199.55 1449.13 56.32 o -2 1 1 31.58 31.51 10.31 o -1 1 1 218.54 274.80 13.34 o 0 1 1 1612.15 1227.38 39.58 o 1 1 1 1157.83 1261.35 45.88 o 2 1 1 975.70 1032.63 40.48 o 3 1 1 153.66 149.39 18.18 o 4 1 1 1622.37 1705.91 66.82 o 5 1 1 25.61 16.73 14.52 o 6 1 1 50.46 15.60 19.29 o 7 1 1 568.16 567.22 51.98 o -7 2 1 114.75 20.60 29.95 o -6 2 1 215.44 193.64 31.11 o -5 2 1 10.92 -13.42 13.42 o -4 2 1 417.57 384.17 36.44 o -3 2 1 32.18 22.28 10.16 o -2 2 1 1456.92 1570.98 86.82 o -1 2 1 688.30 611.85 61.97 o 0 2 1 78.00 62.18 6.02 o 1 2 1 1018.15 1041.87 39.81 o 2 2 1 568.89 620.96 53.43 o 3 2 1 1174.33 1444.45 58.40 o 4 2 1 189.63 186.09 16.19 o 5 2 1 43.93 11.26 20.26 o 6 2 1 503.58 534.49 50.82 o 7 2 1 1.30 29.93 26.86 o -7 3 1 15.32 83.92 33.60 o -6 3 1 520.54 458.41 46.83 o -5 3 1 1279.88 1429.19 90.50 o -4 3 1 436.91 481.72 41.84 o -3 3 1 98.32 104.97 20.74 o -2 3 1 2246.11 2271.96 122.42 o -1 3 1 1945.63 1783.34 53.98 o 0 3 1 10.33 2.57 5.89 o 1 3 1 3270.78 3557.45 124.15 o 2 3 1 2274.46 2510.89 134.99 o 3 3 1 195.06 227.95 28.81 o 4 3 1 181.27 159.81 28.64 o 5 3 1 1350.62 1437.64 92.09 o 6 3 1 206.60 148.59 32.23 o 7 3 1 16.14 -18.79 21.30 o -6 4 1 67.12 110.49 34.33 o -5 4 1 18.82 -16.34 22.44 o -4 4 1 10.65 -18.50 18.50 o -3 4 1 37.95 35.78 21.49 o -2 4 1 128.82 108.19 18.75 o -1 4 1 1136.94 1091.77 48.05 o 0 4 1 1.69 -7.44 7.44 o 1 4 1 136.66 111.72 17.32 o 2 4 1 1.74 -10.35 12.47 o 3 4 1 75.35 52.50 23.44 o 4 4 1 815.81 855.94 64.09 o 5 4 1 11.59 -16.05 16.05 o 6 4 1 48.20 63.26 31.94 o -5 5 1 1.16 1.60 31.24 o -4 5 1 834.26 1018.41 79.69 o -3 5 1 592.18 587.49 42.34 o -2 5 1 232.54 226.88 26.42 o -1 5 1 1005.37 956.29 65.71 o 0 5 1 834.11 788.41 57.53 o 1 5 1 384.64 358.04 52.52 o 2 5 1 325.13 323.18 29.69 o 3 5 1 268.55 267.86 37.46 o 4 5 1 886.69 1131.41 82.49 o 5 5 1 230.77 233.16 39.80 o -3 6 1 6.74 4.17 47.12 o -2 6 1 28.55 65.67 40.13 o -1 6 1 6.40 -12.92 32.54 o 0 6 1 36.30 22.82 23.46 o 1 6 1 76.24 133.85 52.48 o 2 6 1 0.03 -30.90 30.90 o 3 6 1 5.93 -14.23 30.03 o -7 0 2 1925.01 2504.04 143.74 o -6 0 2 49.13 49.90 22.48 o -5 0 2 1.85 -3.46 13.54 o -4 0 2 50.99 62.54 15.76 o -3 0 2 2856.97 2777.73 139.92 o -2 0 2 736.56 925.36 51.73 o -1 0 2 121.52 150.33 13.15 o 0 0 2 12327.20 10916.45 513.89 o 1 0 2 17716.39 21390.43 1003.27 o 2 0 2 2267.23 2407.12 121.32 o 3 0 2 3615.24 3852.55 190.99 o 4 0 2 2244.90 2680.05 140.38 o 5 0 2 1084.60 1004.22 63.86 o 6 0 2 1476.77 1600.56 95.56 o 7 0 2 1199.84 1200.19 82.99 o -7 1 2 172.79 197.17 34.06 o -6 1 2 76.27 56.35 21.47 o -5 1 2 180.33 180.69 26.16 o -4 1 2 652.63 639.63 47.93 o -3 1 2 1875.58 2217.99 81.65 o -2 1 2 4421.28 4683.63 160.58 o -1 1 2 2362.16 2569.18 79.82 o 0 1 2 15.98 15.00 4.31 o 1 1 2 13.01 26.28 5.37 o 2 1 2 4.53 5.36 5.96 o 3 1 2 97.08 121.67 12.01 o 4 1 2 1253.14 1254.36 51.86 o 5 1 2 878.06 832.97 39.85 o 6 1 2 1.37 -10.41 13.60 o 7 1 2 229.76 204.30 34.80 o -7 2 2 20.32 -20.45 20.45 o -6 2 2 235.61 181.72 30.78 o -5 2 2 1998.03 2179.25 122.96 o -4 2 2 1669.92 1752.93 100.53 o -3 2 2 760.92 679.94 46.83 o -2 2 2 1759.38 2359.33 123.91 o -1 2 2 47.23 40.09 5.04 o 0 2 2 104.48 88.18 6.89 o 1 2 2 3132.86 3073.24 107.20 o 2 2 2 5336.53 5504.69 188.23 o 3 2 2 4915.82 5398.61 186.79 o 4 2 2 412.75 412.34 24.58 o 5 2 2 1445.10 1421.54 86.47 o 6 2 2 2.18 -19.41 19.41 o 7 2 2 18.87 -15.47 25.70 o -7 3 2 170.05 209.86 40.96 o -6 3 2 279.94 262.21 36.11 o -5 3 2 155.71 156.08 29.33 o -4 3 2 76.18 83.13 25.22 o -3 3 2 474.99 494.37 40.34 o -2 3 2 297.26 249.02 27.21 o -1 3 2 0.04 -4.97 4.97 o 0 3 2 58.56 46.52 7.44 o 1 3 2 1627.21 1711.13 63.30 o 2 3 2 1286.10 1662.84 119.95 o 3 3 2 23.60 21.78 16.39 o 4 3 2 367.83 385.71 37.75 o 5 3 2 69.82 59.65 25.53 o 6 3 2 23.83 44.49 26.72 o 7 3 2 204.13 204.24 42.87 o -6 4 2 149.70 171.53 43.47 o -5 4 2 400.75 501.49 49.74 o -4 4 2 1.57 -20.72 22.19 o -3 4 2 14.08 53.24 24.72 o -2 4 2 2849.61 3174.89 136.18 o -1 4 2 2425.63 2431.61 91.49 o 0 4 2 623.97 634.10 26.44 o 1 4 2 657.82 579.98 35.48 o 2 4 2 200.44 224.71 28.83 o 3 4 2 141.57 110.82 27.03 o 4 4 2 39.95 6.78 23.65 o 5 4 2 792.44 897.24 72.30 o 6 4 2 761.79 615.46 54.94 o -5 5 2 2.29 21.61 31.24 o -4 5 2 40.86 31.57 21.76 o -3 5 2 2.76 -20.53 20.53 o -2 5 2 96.49 96.31 30.37 o -1 5 2 522.83 559.22 48.07 o 0 5 2 89.20 76.45 24.24 o 2 5 2 36.83 22.48 18.30 o 3 5 2 422.12 455.67 46.40 o 4 5 2 10.46 -23.83 23.83 o 5 5 2 39.54 -22.73 27.67 o -3 6 2 581.99 569.44 77.53 o -2 6 2 8.78 15.72 30.88 o -1 6 2 1.91 4.81 28.35 o 0 6 2 371.53 335.41 39.36 o 1 6 2 177.01 154.50 48.16 o 2 6 2 1.52 3.38 43.41 o 3 6 2 780.90 681.71 84.13 o -7 1 3 432.25 468.65 52.43 o -6 1 3 819.30 761.59 57.60 o -5 1 3 1456.95 1647.83 76.75 o -4 1 3 1114.86 1350.51 55.99 o -3 1 3 8084.52 10129.37 342.75 o -2 1 3 330.52 369.55 21.28 o -1 1 3 12987.73 13117.47 390.46 o 0 1 3 1737.07 1840.29 65.40 o 1 1 3 633.38 616.11 60.37 o 2 1 3 1214.36 1297.41 49.98 o 3 1 3 3567.10 4249.29 149.01 o 4 1 3 1201.92 1239.52 51.29 o 5 1 3 518.39 535.29 31.53 o 6 1 3 171.80 148.71 26.68 o 7 1 3 817.54 1025.38 77.93 o -7 2 3 48.20 86.91 37.71 o -6 2 3 48.26 76.18 25.22 o -5 2 3 2.18 6.62 18.44 o -4 2 3 43.29 24.48 15.54 o -3 2 3 15.32 -7.53 7.53 o -2 2 3 26.69 11.12 14.99 o -1 2 3 637.50 605.41 20.78 o 0 2 3 7.39 7.23 5.27 o 1 2 3 307.84 236.68 13.93 o 2 2 3 17.34 16.66 10.85 o 3 2 3 498.33 510.49 42.31 o 4 2 3 968.21 1051.96 45.53 o 5 2 3 8.15 -15.68 19.41 o 6 2 3 530.00 481.04 45.53 o 7 2 3 50.99 19.52 27.69 o -7 3 3 1.65 26.38 31.17 o -6 3 3 99.50 119.93 32.96 o -5 3 3 1367.25 1473.96 92.28 o -4 3 3 385.27 380.09 38.93 o -3 3 3 126.20 141.85 24.79 o -2 3 3 1825.64 1897.31 105.74 o -1 3 3 1825.75 1806.73 54.54 o 0 3 3 9.16 15.34 6.62 o 1 3 3 854.39 860.90 35.57 o 2 3 3 4358.13 5186.36 179.18 o 3 3 3 3.22 -15.10 15.10 o 4 3 3 146.89 114.14 28.71 o 5 3 3 1066.27 1102.31 74.21 o 6 3 3 265.65 226.33 36.98 o 7 3 3 1.97 39.62 30.08 o -6 4 3 114.72 106.09 32.44 o -5 4 3 9.51 18.52 26.90 o -4 4 3 232.15 209.74 33.85 o -3 4 3 130.63 121.81 26.86 o -2 4 3 334.65 287.63 24.74 o -1 4 3 146.33 102.16 13.87 o 0 4 3 157.66 138.61 12.60 o 1 4 3 132.41 131.05 17.75 o 2 4 3 17.14 -2.57 20.66 o 3 4 3 723.48 822.67 63.12 o 4 4 3 56.19 -6.58 23.42 o 5 4 3 215.90 183.04 36.19 o 6 4 3 109.30 158.47 38.41 o -5 5 3 2.15 -1.80 30.08 o -4 5 3 5.89 1.98 19.04 o -3 5 3 759.69 777.95 48.72 o -2 5 3 20.45 13.78 17.24 o -1 5 3 246.81 200.49 28.44 o 0 5 3 736.85 689.74 53.05 o 1 5 3 306.54 366.75 60.88 o 2 5 3 106.94 95.86 19.81 o 3 5 3 133.90 127.15 31.65 o 4 5 3 158.45 147.02 34.80 o 5 5 3 202.36 166.74 34.60 o -3 6 3 4.77 56.33 45.47 o -2 6 3 0.06 13.42 35.32 o -1 6 3 38.80 49.18 28.01 o 0 6 3 7.52 -0.83 32.73 o 1 6 3 2.38 38.60 37.73 o 2 6 3 55.31 38.27 45.36 o 3 6 3 7.41 30.34 51.96 o -7 0 4 1406.05 1659.22 106.11 o -6 0 4 330.51 327.36 38.08 o -5 0 4 2538.05 3377.84 179.66 o -4 0 4 451.28 469.26 37.19 o -3 0 4 4282.43 5286.17 258.94 o -2 0 4 2016.18 2080.23 106.28 o -1 0 4 3647.41 5394.83 260.12 o 0 0 4 140.22 126.61 12.96 o 1 0 4 6.89 10.99 7.32 o 2 0 4 10716.33 11064.65 525.32 o 3 0 4 670.10 653.01 42.48 o 4 0 4 5878.05 6047.88 295.88 o 5 0 4 803.33 792.04 53.49 o 6 0 4 803.02 741.84 55.32 o 7 0 4 664.96 633.20 54.18 o -7 1 4 442.23 430.86 46.23 o -6 1 4 32.26 24.95 22.69 o -5 1 4 217.13 227.25 20.74 o -4 1 4 0.01 -2.88 11.72 o -3 1 4 2812.36 3839.22 135.89 o -2 1 4 1461.50 1606.57 59.48 o -1 1 4 9705.74 10291.86 280.64 o 0 1 4 11231.01 11274.25 376.78 o 1 1 4 467.34 472.28 21.36 o 2 1 4 18.38 21.00 6.74 o 3 1 4 216.88 231.20 16.12 o 4 1 4 1317.37 1221.60 50.44 o 5 1 4 2.83 7.77 15.37 o 6 1 4 1007.22 969.72 47.15 o 7 1 4 362.82 327.65 38.77 o -7 2 4 41.76 87.99 31.05 o -6 2 4 460.45 433.60 45.32 o -5 2 4 2482.99 2738.34 150.52 o -4 2 4 1169.85 1186.19 74.67 o -3 2 4 64.72 60.42 12.80 o -2 2 4 23.53 2.60 24.92 o -1 2 4 42.42 38.92 5.68 o 0 2 4 1323.59 1459.08 54.71 o 1 2 4 4352.91 4337.81 169.99 o 2 2 4 4675.80 4585.44 158.84 o 3 2 4 1026.84 1048.71 43.77 o 4 2 4 4.84 9.93 10.33 o 5 2 4 18.00 25.35 19.95 o 6 2 4 741.53 801.08 67.20 o 7 2 4 67.23 3.90 29.72 o -6 3 4 389.29 382.78 44.01 o -5 3 4 33.32 -3.73 21.49 o -4 3 4 596.44 516.71 46.09 o -3 3 4 353.72 358.95 35.09 o -2 3 4 6.14 19.20 11.80 o -1 3 4 28.45 32.72 6.52 o 0 3 4 489.73 417.16 17.85 o 1 3 4 28.33 38.71 8.27 o 2 3 4 379.62 455.17 23.31 o 3 3 4 1219.40 1177.48 74.50 o 4 3 4 379.06 371.65 39.66 o 5 3 4 19.15 10.79 24.23 o 6 3 4 134.61 65.11 28.08 o -6 4 4 6.13 -17.88 26.20 o -5 4 4 158.23 179.64 33.54 o -4 4 4 300.69 243.32 34.53 o -3 4 4 237.56 231.68 24.48 o -2 4 4 4109.07 4308.86 178.17 o -1 4 4 3768.53 4257.94 152.65 o 0 4 4 140.86 133.43 11.84 o 1 4 4 15.92 33.87 18.34 o 2 4 4 408.07 492.26 44.93 o 3 4 4 462.99 420.80 39.91 o 4 4 4 1240.84 1384.66 90.45 o 5 4 4 889.57 1188.41 91.91 o 6 4 4 897.15 1029.22 81.95 o -5 5 4 0.24 -28.00 28.00 o -4 5 4 1140.59 1260.61 85.19 o -3 5 4 64.60 55.60 20.37 o -2 5 4 63.25 63.67 18.35 o -1 5 4 201.34 180.06 27.38 o 0 5 4 55.61 58.03 28.98 o 1 5 4 1004.71 868.28 84.67 o 2 5 4 19.71 92.90 30.03 o 3 5 4 651.86 786.50 63.51 o 4 5 4 42.58 59.34 34.31 o 5 5 4 102.45 101.28 35.82 o -3 6 4 277.20 321.85 58.82 o -2 6 4 11.33 -14.81 29.64 o -1 6 4 6.02 7.30 27.94 o 0 6 4 639.76 813.40 94.04 o 1 6 4 1459.18 1660.44 151.31 o 2 6 4 210.79 162.78 45.38 o 3 6 4 462.52 376.83 65.11 o -7 1 5 341.45 316.45 40.26 o -6 1 5 573.60 559.36 49.34 o -5 1 5 319.68 302.23 22.72 o -4 1 5 1110.27 1258.57 56.42 o -3 1 5 3837.39 4382.05 153.68 o -2 1 5 2694.63 3538.12 163.84 o -1 1 5 1027.70 929.46 44.36 o 0 1 5 27935.88 28636.32 949.66 o 1 1 5 1905.20 1726.34 63.19 o 2 1 5 1166.12 1259.60 48.98 o 3 1 5 2341.81 2245.69 82.96 o 4 1 5 2537.49 2499.74 92.89 o 5 1 5 202.21 194.33 18.47 o 6 1 5 88.90 83.05 17.35 o 7 1 5 836.99 1053.05 80.17 o -7 2 5 77.09 47.15 33.35 o -6 2 5 148.10 143.24 29.62 o -5 2 5 2.38 -14.89 14.89 o -4 2 5 456.77 418.56 38.12 o -3 2 5 1223.09 1220.99 48.51 o -2 2 5 399.33 320.53 15.37 o -1 2 5 67.25 62.30 6.66 o 0 2 5 2.36 -2.70 7.38 o 1 2 5 3554.52 3684.01 129.08 o 2 2 5 0.78 -4.40 6.74 o 3 2 5 419.96 362.64 39.97 o 4 2 5 438.93 431.54 25.26 o 5 2 5 1487.91 1181.11 73.84 o 6 2 5 113.96 159.88 32.15 o 7 2 5 2.76 -20.95 20.95 o -6 3 5 61.49 36.80 27.42 o -5 3 5 887.23 1023.93 72.62 o -4 3 5 236.46 254.64 31.13 o -3 3 5 106.43 74.77 19.17 o -2 3 5 1942.61 1930.73 74.29 o -1 3 5 2112.80 1911.56 98.77 o 0 3 5 441.19 428.48 35.86 o 1 3 5 103.70 82.42 10.95 o 2 3 5 5146.82 5125.65 177.81 o 3 3 5 23.74 -8.44 17.40 o 4 3 5 4.64 -17.01 17.01 o 5 3 5 1213.36 1382.96 90.54 o 6 3 5 460.67 324.69 38.58 o -6 4 5 115.35 135.11 35.28 o -5 4 5 99.62 68.34 26.18 o -4 4 5 268.86 194.83 28.60 o -3 4 5 19.32 0.24 19.04 o -2 4 5 8.92 0.49 10.15 o -1 4 5 126.64 115.69 14.60 o 0 4 5 99.71 83.40 11.30 o 1 4 5 154.86 146.52 23.56 o 2 4 5 31.73 56.69 20.66 o 3 4 5 103.45 106.61 29.99 o 4 4 5 134.28 136.04 37.29 o 5 4 5 0.14 -19.93 19.93 o 6 4 5 226.98 270.28 48.14 o -5 5 5 91.84 50.92 32.98 o -4 5 5 59.17 25.08 23.91 o -3 5 5 407.73 445.37 51.57 o -2 5 5 219.82 244.71 31.44 o -1 5 5 36.48 35.35 13.89 o 0 5 5 399.30 400.95 57.02 o 1 5 5 106.19 93.44 39.47 o 2 5 5 170.80 167.34 30.24 o 3 5 5 259.27 248.96 36.34 o 4 5 5 134.16 210.44 39.60 o 5 5 5 79.98 158.61 41.71 o -3 6 5 6.91 -10.62 41.81 o -2 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