#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:24:05 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180860 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/91/2019158.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_2019158_Fobs loop_ _publ_author_name 'Tampier, Stefan' 'Burzlaff, Nicolai' _publ_section_title ; Heteroscorpionate complexes based on bis(3,5-di-tert-butylpyrazol-1-yl)dithioacetate ; _journal_coeditor_code YP3040 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 981 _journal_page_last 985 _journal_volume 69 _journal_year 2013 _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 104.919 _cell_angle_gamma 90.000 _cell_length_a 14.2713 _cell_length_b 11.9298 _cell_length_c 16.8543 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7442 _cod_data_source_file yp3040compound2sup3.hkl _cod_data_source_block compound2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' nb0906sa in P 21/n' _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+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 4 0 0 2372.50 2271.44 23.86 o 6 0 0 27.38 10.50 7.80 o 8 0 0 8897.37 9180.15 84.65 o 10 0 0 10575.91 11205.40 113.21 o 12 0 0 10.46 -7.95 17.08 o 14 0 0 179.28 128.95 23.41 o 16 0 0 302.46 341.40 32.38 o 18 0 0 2628.25 2628.33 80.91 o 2 1 0 28.82 38.96 5.83 o 3 1 0 1337.12 1380.84 12.14 o 4 1 0 65.40 96.52 4.61 o 5 1 0 18266.10 18894.54 93.02 o 6 1 0 1365.58 1394.08 12.10 o 7 1 0 37.01 63.46 5.97 o 8 1 0 151.28 188.81 8.96 o 9 1 0 9960.42 9737.08 61.23 o 10 1 0 824.43 855.16 18.25 o 11 1 0 1881.60 1830.30 21.89 o 12 1 0 291.63 222.59 17.59 o 13 1 0 27.03 19.23 17.59 o 14 1 0 118.07 130.96 17.13 o 15 1 0 323.94 332.99 18.98 o 16 1 0 105.19 111.62 21.33 o 17 1 0 29.79 0.20 22.52 o 18 1 0 92.18 64.98 35.79 o 0 2 0 13010.76 10150.92 1129.68 o 1 2 0 891.38 896.71 5.83 o 2 2 0 18757.91 19499.74 100.13 o 3 2 0 4237.34 4368.75 25.84 o 4 2 0 906.77 933.45 9.06 o 5 2 0 3.83 -4.94 4.94 o 6 2 0 19404.12 20349.61 109.58 o 7 2 0 49.41 41.25 7.15 o 8 2 0 47.18 64.22 6.92 o 9 2 0 1588.11 1608.49 19.73 o 10 2 0 5416.29 5441.69 41.02 o 11 2 0 634.67 646.70 14.47 o 12 2 0 273.86 204.28 11.86 o 13 2 0 143.32 165.05 15.82 o 14 2 0 77.42 82.45 16.39 o 15 2 0 479.27 477.56 18.71 o 16 2 0 2170.03 2107.37 36.75 o 17 2 0 105.71 96.16 29.54 o 18 2 0 480.32 550.22 56.48 o 1 3 0 438.49 516.86 4.95 o 2 3 0 256.68 263.88 4.55 o 3 3 0 8156.15 8362.71 43.46 o 4 3 0 306.80 324.03 6.40 o 5 3 0 9614.00 9853.25 56.95 o 6 3 0 423.44 372.57 8.47 o 7 3 0 11304.24 11527.38 66.01 o 8 3 0 714.48 715.77 11.43 o 9 3 0 518.49 476.73 15.56 o 10 3 0 7.71 -9.63 9.63 o 11 3 0 1539.61 1645.89 20.43 o 12 3 0 218.66 204.69 13.20 o 13 3 0 164.69 182.53 17.45 o 14 3 0 1022.01 996.15 21.20 o 15 3 0 4058.60 4070.45 50.47 o 16 3 0 33.19 73.61 19.47 o 17 3 0 250.52 216.03 43.99 o 18 3 0 12.22 13.62 44.33 o 0 4 0 15207.36 16809.87 115.45 o 1 4 0 7899.65 8102.18 38.99 o 2 4 0 1963.60 2028.05 12.58 o 3 4 0 60.20 41.42 3.95 o 4 4 0 4493.80 4558.47 28.56 o 5 4 0 236.78 251.64 8.89 o 6 4 0 23972.68 24833.43 135.26 o 7 4 0 394.71 392.24 10.21 o 8 4 0 335.17 326.50 13.91 o 9 4 0 15.26 -10.16 10.16 o 10 4 0 1561.00 1562.34 18.69 o 11 4 0 180.16 181.11 9.55 o 12 4 0 737.19 722.96 15.35 o 13 4 0 2.37 -3.08 11.06 o 14 4 0 1537.02 1533.46 26.44 o 15 4 0 343.23 383.92 16.90 o 16 4 0 2243.72 2238.25 50.31 o 17 4 0 0.17 44.86 31.72 o 1 5 0 416.39 405.74 6.10 o 2 5 0 46.46 66.45 3.93 o 3 5 0 2404.34 2369.05 15.96 o 4 5 0 59.02 63.67 4.69 o 5 5 0 1457.45 1380.87 14.37 o 6 5 0 275.63 275.69 10.42 o 7 5 0 1991.19 2023.76 19.94 o 8 5 0 995.06 992.11 16.21 o 9 5 0 3006.33 3017.53 29.29 o 10 5 0 222.35 203.21 12.66 o 11 5 0 139.34 158.59 13.29 o 12 5 0 743.97 744.07 19.19 o 13 5 0 142.21 148.55 16.53 o 14 5 0 2.12 -21.22 21.22 o 15 5 0 2342.02 2209.95 41.22 o 16 5 0 3.95 13.51 25.49 o 17 5 0 232.35 198.80 36.04 o 0 6 0 4031.73 3606.41 28.64 o 1 6 0 6712.79 6933.76 34.67 o 2 6 0 7014.47 7407.95 36.88 o 3 6 0 852.64 925.61 10.37 o 4 6 0 1585.50 1572.18 12.41 o 5 6 0 136.08 122.20 6.43 o 6 6 0 31.54 35.20 8.33 o 7 6 0 294.26 261.44 10.14 o 8 6 0 4370.54 4451.14 36.23 o 9 6 0 220.57 242.55 13.33 o 10 6 0 4829.80 4919.85 44.64 o 11 6 0 95.28 78.37 14.53 o 12 6 0 14.11 7.24 16.12 o 13 6 0 239.01 218.81 18.35 o 14 6 0 880.23 869.03 26.89 o 15 6 0 33.58 0.45 20.54 o 16 6 0 82.53 71.84 26.26 o 17 6 0 78.72 95.05 29.74 o 1 7 0 8524.02 8226.53 40.88 o 2 7 0 1234.72 1167.07 10.84 o 3 7 0 487.77 581.73 8.01 o 4 7 0 16.40 14.84 8.13 o 5 7 0 1222.98 1210.78 14.85 o 6 7 0 0.19 -7.86 7.86 o 7 7 0 448.19 461.30 11.15 o 8 7 0 76.36 74.63 10.54 o 9 7 0 8414.46 8413.77 66.67 o 10 7 0 608.95 610.71 23.25 o 11 7 0 341.16 340.53 17.10 o 12 7 0 23.36 -7.28 16.25 o 13 7 0 15.03 12.94 19.50 o 14 7 0 6.80 21.10 18.34 o 15 7 0 222.54 248.05 25.53 o 16 7 0 1.53 -20.50 28.70 o 0 8 0 4452.18 4449.72 37.82 o 1 8 0 1255.94 1290.98 11.55 o 2 8 0 2042.67 1949.99 15.57 o 3 8 0 564.86 537.01 9.10 o 4 8 0 3743.74 3751.90 24.21 o 5 8 0 1832.58 1802.52 16.16 o 6 8 0 147.41 157.11 9.20 o 7 8 0 139.20 126.61 10.10 o 8 8 0 1069.95 1030.56 16.80 o 9 8 0 108.21 87.87 12.57 o 10 8 0 1666.70 1650.52 35.71 o 11 8 0 361.68 337.38 20.96 o 12 8 0 753.98 785.32 26.71 o 13 8 0 497.07 542.74 28.28 o 14 8 0 423.38 415.52 27.14 o 15 8 0 189.85 215.37 28.32 o 16 8 0 7.74 -27.09 27.09 o 1 9 0 1442.27 1456.52 13.28 o 2 9 0 16.51 14.89 7.14 o 3 9 0 519.82 504.10 9.84 o 4 9 0 0.04 -7.29 7.61 o 5 9 0 1582.31 1609.58 15.23 o 6 9 0 936.87 945.98 18.41 o 7 9 0 1.12 -6.46 12.36 o 8 9 0 78.71 55.67 10.88 o 9 9 0 853.83 852.54 20.27 o 10 9 0 26.71 -15.47 15.47 o 11 9 0 1028.92 1054.61 23.60 o 12 9 0 11.51 3.76 18.92 o 13 9 0 81.27 89.34 21.05 o 14 9 0 76.33 78.55 28.98 o 15 9 0 1030.91 1056.36 32.89 o 0 10 0 50.60 78.34 10.84 o 1 10 0 25.52 12.59 7.57 o 2 10 0 7.80 12.57 8.50 o 3 10 0 379.97 367.36 10.00 o 4 10 0 4983.96 4879.07 33.19 o 5 10 0 826.63 774.13 13.43 o 6 10 0 1325.29 1348.86 17.31 o 7 10 0 176.86 172.45 11.09 o 8 10 0 76.48 54.20 12.37 o 9 10 0 89.22 87.42 14.48 o 10 10 0 367.58 339.89 17.99 o 11 10 0 71.28 83.70 19.36 o 12 10 0 132.00 131.42 20.49 o 13 10 0 13.06 6.71 19.17 o 14 10 0 1896.42 1971.16 36.21 o 1 11 0 111.79 121.21 9.89 o 2 11 0 59.30 39.52 13.68 o 3 11 0 157.50 160.31 10.06 o 4 11 0 0.11 -6.30 11.68 o 5 11 0 3160.17 3086.75 26.77 o 6 11 0 103.09 107.12 13.34 o 7 11 0 397.15 373.99 14.38 o 8 11 0 739.67 760.27 18.95 o 9 11 0 17.35 15.00 14.47 o 10 11 0 4.21 -4.54 15.29 o 11 11 0 1019.09 1048.72 28.10 o 12 11 0 0.93 8.53 21.26 o 13 11 0 364.81 391.27 26.68 o 0 12 0 887.07 941.03 29.69 o 1 12 0 134.62 104.00 10.58 o 2 12 0 943.63 944.75 16.57 o 3 12 0 19.79 21.70 10.68 o 4 12 0 436.06 408.16 13.35 o 5 12 0 44.88 33.33 10.85 o 6 12 0 768.66 758.72 18.08 o 7 12 0 45.02 35.70 14.68 o 8 12 0 7.91 -4.13 15.71 o 9 12 0 199.93 165.78 17.63 o 10 12 0 457.64 492.83 23.04 o 11 12 0 1.57 -18.83 18.83 o 12 12 0 238.46 258.76 24.52 o 1 13 0 1198.90 1198.97 26.60 o 2 13 0 689.58 703.99 17.46 o 3 13 0 191.65 174.91 13.80 o 4 13 0 162.26 139.21 13.57 o 5 13 0 1347.66 1355.30 21.51 o 6 13 0 111.05 80.02 18.69 o 7 13 0 16.65 -1.93 18.60 o 8 13 0 294.76 281.29 20.59 o 9 13 0 245.80 253.54 22.03 o 10 13 0 144.19 136.79 22.84 o 0 14 0 833.12 916.72 39.86 o 1 14 0 313.87 306.25 25.02 o 2 14 0 788.31 780.32 24.29 o 3 14 0 1002.01 1008.52 24.19 o 4 14 0 399.24 384.37 21.63 o 5 14 0 618.36 648.77 22.32 o 6 14 0 235.89 243.77 20.11 o 7 14 0 102.74 74.55 21.95 o 8 14 0 709.99 717.62 27.20 o 9 14 0 5.57 20.93 25.65 o 1 15 0 740.68 759.50 28.26 o 2 15 0 187.78 171.25 25.09 o 3 15 0 133.81 115.56 25.12 o 4 15 0 68.63 61.14 26.37 o 5 15 0 1238.20 1296.30 36.67 o 6 15 0 57.07 21.02 31.60 o 0 16 0 196.61 185.98 42.20 o 1 16 0 192.90 234.98 32.27 o -17 0 1 386.55 314.37 38.09 o -15 0 1 1183.58 1125.51 34.08 o -13 0 1 1573.75 1438.14 30.77 o -11 0 1 4801.35 4813.03 55.11 o -9 0 1 6967.50 7051.07 59.53 o -7 0 1 291.89 294.06 13.80 o -5 0 1 8202.78 9161.43 70.31 o -3 0 1 480.30 402.06 7.69 o 3 0 1 200.95 213.75 6.06 o 5 0 1 1201.48 1389.98 16.09 o 7 0 1 14295.80 13924.61 119.77 o 9 0 1 161.46 135.11 23.44 o 11 0 1 7004.11 7116.97 80.51 o 13 0 1 4005.98 3950.92 61.53 o 15 0 1 865.25 854.35 31.01 o 17 0 1 3931.91 3971.55 91.69 o -18 1 1 1533.30 1560.80 52.14 o -17 1 1 169.03 127.59 33.94 o -16 1 1 26.28 28.69 22.87 o -15 1 1 431.79 483.45 19.63 o -14 1 1 1287.53 1314.95 26.50 o -13 1 1 167.87 134.39 13.21 o -12 1 1 1946.11 1896.03 24.68 o -11 1 1 444.38 461.53 13.93 o -10 1 1 29.71 36.99 9.11 o -9 1 1 1308.99 1278.50 16.59 o -8 1 1 6516.88 6298.82 41.71 o -7 1 1 170.09 119.55 6.44 o -6 1 1 152.95 179.81 6.48 o -5 1 1 993.37 943.31 14.25 o -4 1 1 577.56 636.39 8.10 o -3 1 1 1696.43 1761.95 12.30 o -2 1 1 3520.72 3551.69 76.59 o 2 1 1 2860.58 2760.26 17.58 o 3 1 1 2.85 0.55 4.54 o 4 1 1 3125.25 3146.89 21.97 o 5 1 1 3804.66 4071.36 25.62 o 6 1 1 5528.60 5545.75 35.68 o 7 1 1 44.88 51.99 9.03 o 8 1 1 4727.69 4664.88 34.25 o 9 1 1 13.20 10.80 9.82 o 10 1 1 4344.55 4403.02 35.65 o 11 1 1 147.50 136.30 11.38 o 12 1 1 3684.19 3620.40 35.07 o 13 1 1 544.37 439.36 16.49 o 14 1 1 1567.71 1555.75 27.57 o 15 1 1 57.57 49.00 21.44 o 16 1 1 4343.82 4549.47 62.20 o 17 1 1 227.26 257.06 37.85 o 18 1 1 78.75 66.79 33.92 o -18 2 1 224.22 234.75 37.84 o -17 2 1 1576.31 1678.42 45.04 o -16 2 1 992.99 1037.57 28.21 o -15 2 1 267.64 273.96 18.78 o -14 2 1 310.25 318.77 18.91 o -13 2 1 853.30 852.07 17.85 o -12 2 1 98.43 93.54 17.47 o -11 2 1 3729.06 3925.61 33.82 o -10 2 1 3512.80 3476.96 29.85 o -9 2 1 8519.62 8587.75 55.16 o -8 2 1 1918.66 2043.80 18.72 o -7 2 1 1401.71 1293.07 13.22 o -6 2 1 3232.63 3557.43 25.04 o -5 2 1 73.79 45.69 6.28 o -4 2 1 545.28 641.73 8.46 o -3 2 1 17892.04 18302.95 95.15 o -2 2 1 14234.16 14919.13 97.10 o -1 2 1 90.29 112.76 3.05 o 0 2 1 15427.55 15169.97 141.60 o 1 2 1 8188.55 8346.44 45.98 o 2 2 1 1135.57 1245.95 9.18 o 3 2 1 30.62 11.31 6.93 o 4 2 1 5743.63 5893.55 35.60 o 5 2 1 393.13 403.95 8.28 o 6 2 1 412.82 528.39 8.43 o 7 2 1 12860.54 12942.04 73.53 o 8 2 1 3409.09 3352.86 25.16 o 9 2 1 336.23 335.89 10.23 o 10 2 1 336.56 401.22 12.58 o 11 2 1 3601.16 3587.89 32.32 o 12 2 1 246.75 188.51 12.27 o 13 2 1 766.68 776.41 24.43 o 14 2 1 1095.15 995.07 23.93 o 15 2 1 201.52 201.94 23.11 o 16 2 1 312.79 314.96 27.28 o 17 2 1 1298.86 1359.73 40.50 o 18 2 1 0.08 -27.75 35.80 o -18 3 1 1078.81 1055.45 71.59 o -17 3 1 11.86 12.99 37.00 o -16 3 1 191.02 191.17 21.14 o -15 3 1 128.48 116.51 23.62 o -14 3 1 1839.69 1842.95 28.01 o -13 3 1 39.71 31.70 12.30 o -12 3 1 3162.44 3170.86 30.68 o -11 3 1 45.45 32.73 12.23 o -10 3 1 297.23 304.92 10.89 o -9 3 1 1088.33 1070.67 15.01 o -8 3 1 10284.60 10478.43 64.31 o -7 3 1 135.69 130.84 10.62 o -6 3 1 10.67 10.31 6.01 o -5 3 1 80.64 83.52 36.21 o -4 3 1 8731.64 8617.59 46.23 o -3 3 1 14.17 28.32 4.96 o -2 3 1 28444.90 28743.35 132.72 o -1 3 1 7374.31 7700.21 36.61 o 0 3 1 8430.87 8525.76 38.82 o 1 3 1 6652.44 7031.12 34.38 o 2 3 1 4752.73 4645.76 24.97 o 3 3 1 2918.15 3090.68 19.69 o 4 3 1 1711.39 1803.28 14.65 o 5 3 1 630.04 669.68 10.47 o 6 3 1 10019.58 10025.32 64.80 o 7 3 1 9.70 -5.07 5.07 o 8 3 1 1670.21 1673.85 16.82 o 9 3 1 8.76 16.78 6.86 o 10 3 1 2320.33 2480.77 24.50 o 11 3 1 1806.97 1690.98 20.56 o 12 3 1 206.63 238.86 11.25 o 13 3 1 40.23 18.48 12.31 o 14 3 1 112.61 105.28 16.65 o 15 3 1 1.17 14.12 16.04 o 16 3 1 2254.68 2271.46 42.37 o 17 3 1 203.71 186.02 38.26 o -18 4 1 289.95 313.03 39.37 o -17 4 1 502.45 562.80 35.53 o -16 4 1 82.66 65.53 25.04 o -15 4 1 399.72 417.85 18.91 o -14 4 1 7.74 18.65 16.44 o -13 4 1 1201.38 1232.11 20.59 o -12 4 1 1179.46 1136.40 18.67 o -11 4 1 1163.88 1216.89 17.61 o -10 4 1 238.08 283.96 13.47 o -9 4 1 8269.15 8258.85 55.78 o -8 4 1 1924.12 1938.15 19.57 o -7 4 1 7690.90 7868.88 46.63 o -6 4 1 1157.03 1276.10 12.61 o -5 4 1 1140.29 988.80 10.86 o -4 4 1 5.45 -5.07 6.98 o -3 4 1 23083.32 23573.20 113.27 o -2 4 1 1667.44 1582.54 10.36 o -1 4 1 1989.95 2131.74 12.89 o 0 4 1 2181.53 2268.83 13.04 o 1 4 1 23862.40 23466.24 106.51 o 2 4 1 1823.17 1707.48 11.03 o 3 4 1 2607.46 2633.81 17.79 o 4 4 1 892.44 993.20 10.39 o 5 4 1 3340.29 3516.73 24.94 o 6 4 1 2310.92 2162.52 20.34 o 7 4 1 5993.39 6044.94 43.02 o 8 4 1 9.62 14.39 8.62 o 9 4 1 1852.83 1901.03 22.30 o 10 4 1 1218.37 1287.81 19.59 o 11 4 1 1892.58 1878.24 24.70 o 12 4 1 555.91 522.28 17.99 o 13 4 1 103.10 86.74 16.04 o 14 4 1 166.25 193.43 19.61 o 15 4 1 182.41 156.20 22.34 o 16 4 1 57.58 29.82 26.49 o 17 4 1 460.97 507.23 35.99 o -17 5 1 1180.02 1411.27 52.55 o -16 5 1 16.29 -13.96 22.32 o -15 5 1 6.26 8.95 19.22 o -14 5 1 667.02 697.32 31.86 o -13 5 1 17.92 -7.24 16.09 o -12 5 1 985.73 978.19 20.94 o -11 5 1 1150.18 1161.48 20.59 o -10 5 1 310.22 325.76 13.23 o -9 5 1 2002.89 2129.38 25.25 o -8 5 1 6659.37 6815.49 50.36 o -7 5 1 2056.58 2008.19 20.00 o -6 5 1 969.22 1020.11 11.25 o -5 5 1 653.06 642.90 11.02 o -4 5 1 7721.98 7388.22 40.51 o -3 5 1 3694.24 3719.37 21.93 o -2 5 1 14795.18 15083.90 72.67 o -1 5 1 2303.64 2290.52 13.81 o 0 5 1 4974.58 5193.16 25.69 o 1 5 1 2137.18 2013.47 12.46 o 2 5 1 9287.07 9566.76 49.16 o 3 5 1 2071.89 2303.28 16.15 o 4 5 1 1554.47 1718.93 14.78 o 5 5 1 485.19 390.45 8.61 o 6 5 1 5523.46 5631.23 38.64 o 7 5 1 426.55 364.70 10.52 o 8 5 1 2467.07 2408.56 24.91 o 9 5 1 219.11 236.82 11.01 o 10 5 1 1429.68 1488.52 21.64 o 11 5 1 1054.34 1078.46 21.26 o 12 5 1 505.54 523.27 17.67 o 13 5 1 6.86 30.83 15.38 o 14 5 1 45.62 30.21 19.57 o 15 5 1 1244.86 1269.96 34.10 o 16 5 1 655.89 622.97 30.40 o 17 5 1 9.92 -16.83 31.87 o -17 6 1 265.41 238.02 30.91 o -16 6 1 888.58 879.50 43.74 o -15 6 1 232.83 246.29 28.77 o -14 6 1 11.80 -0.15 17.82 o -13 6 1 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