#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:48 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181068 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/48/2214867.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_2214867_Fobs loop_ _publ_author_name 'C\^ampian, Marius V.' 'Haiduc, Ionel' 'Semeniuc, Radu F.' _publ_section_title ; [1,4-Bis(diphenylphosphino)butane-\k^2^P,P'](dithiocarbonato-\k^2^S,S')nickel(II) ; _journal_coeditor_code TK2161 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2168 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.906 _cell_angle_beta 82.710 _cell_angle_gamma 64.272 _cell_length_a 10.18600 _cell_length_b 10.6926 _cell_length_c 14.5447 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file tk2161Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rs14s P -1 R = 0.04 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.70 _shelx_f_squared_multiplier 0.010 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 _refln_sint/lambda 1 0 0 575969.13 575969.13 7589.26 o 0.05449 2 0 0 175035.91 175035.91 4183.73 o 0.10898 3 0 0 510.45 510.45 225.93 o 0.16347 4 0 0 8160.64 8160.64 903.36 o 0.21796 5 0 0 160471.97 160471.97 4005.90 o 0.27246 6 0 0 186780.39 186780.39 4321.81 o 0.32695 7 0 0 96894.32 96894.32 3112.79 o 0.38144 8 0 0 41214.21 41214.21 2030.13 o 0.43593 9 0 0 2756.10 2756.10 524.99 o 0.49042 10 0 0 959.73 959.73 309.80 o 0.54491 11 0 0 13335.60 13335.60 1154.80 o 0.59940 12 0 0 436.27 436.27 208.87 o 0.65389 13 0 0 42.30 42.30 65.04 o 0.70838 14 0 0 5773.10 5773.10 759.81 o 0.76287 -14 1 0 203.34 203.34 142.60 o 0.78709 -13 1 0 1518.44 1518.44 389.67 o 0.73271 -12 1 0 6684.28 6684.28 817.57 o 0.67835 -11 1 0 57.93 57.93 76.11 o 0.62402 -10 1 0 19464.56 19464.56 1395.15 o 0.56971 -9 1 0 51164.20 51164.20 2261.95 o 0.51545 -8 1 0 616.87 616.87 248.37 o 0.46123 -7 1 0 61.30 61.30 78.30 o 0.40710 -6 1 0 82623.88 82623.88 2874.44 o 0.35307 -5 1 0 22928.39 22928.39 1514.21 o 0.29920 -4 1 0 668295.63 668295.63 8174.94 o 0.24562 -3 1 0 936.65 936.65 306.05 o 0.19254 -2 1 0 19850.70 19850.70 1408.93 o 0.14055 -1 1 0 81645.86 81645.86 2857.37 o 0.09151 0 1 0 351927.00 351927.00 5932.34 o 0.05417 1 1 0 563806.38 563806.38 7508.70 o 0.05859 2 1 0 69842.84 69842.84 2642.78 o 0.09934 3 1 0 57999.52 57999.52 2408.31 o 0.14914 4 1 0 226832.06 226832.06 4762.69 o 0.20139 5 1 0 19634.41 19634.41 1401.23 o 0.25458 6 1 0 27531.77 27531.77 1659.27 o 0.30822 7 1 0 184038.89 184038.89 4289.98 o 0.36212 8 1 0 7002.30 7002.30 836.80 o 0.41617 9 1 0 2144.21 2144.21 463.06 o 0.47032 10 1 0 7007.89 7007.89 837.13 o 0.52455 11 1 0 2083.75 2083.75 456.48 o 0.57882 12 1 0 8726.51 8726.51 934.16 o 0.63313 13 1 0 923.62 923.62 303.91 o 0.68747 14 1 0 6627.52 6627.52 814.10 o 0.74183 -14 2 0 2773.56 2773.56 526.65 o 0.81419 -13 2 0 6400.98 6400.98 800.06 o 0.76013 -12 2 0 1560.22 1560.22 395.00 o 0.70613 -11 2 0 4553.22 4553.22 674.78 o 0.65222 -10 2 0 4961.76 4961.76 704.40 o 0.59840 -9 2 0 71132.40 71132.40 2667.07 o 0.54473 -8 2 0 76256.85 76256.85 2761.46 o 0.49123 -7 2 0 7316.89 7316.89 855.39 o 0.43798 -6 2 0 56834.94 56834.94 2384.01 o 0.38508 -5 2 0 52291.47 52291.47 2286.73 o 0.33269 -4 2 0 42194.59 42194.59 2054.13 o 0.28110 -3 2 0 1026668.44 1026668.44 10132.46 o 0.23084 -2 2 0 926340.50 926340.50 9624.66 o 0.18303 -1 2 0 533793.44 533793.44 7306.12 o 0.14017 0 2 0 90259.62 90259.62 3004.32 o 0.10834 1 2 0 563199.69 563199.69 7504.66 o 0.09881 2 2 0 394167.97 394167.97 6278.28 o 0.11717 3 2 0 135262.09 135262.09 3677.80 o 0.15373 4 2 0 45786.32 45786.32 2139.77 o 0.19868 5 2 0 137214.28 137214.28 3704.24 o 0.24750 6 2 0 287019.94 287019.94 5357.42 o 0.29829 7 2 0 2.97 2.97 17.23 o 0.35019 8 2 0 2891.76 2891.76 537.75 o 0.40278 9 2 0 2418.44 2418.44 491.78 o 0.45581 10 2 0 602.82 602.82 245.52 o 0.50916 11 2 0 17584.93 17584.93 1326.08 o 0.56272 12 2 0 23129.58 23129.58 1520.84 o 0.61644 13 2 0 210.08 210.08 144.94 o 0.67029 14 2 0 848.31 848.31 291.26 o 0.72424 -14 3 0 15.72 15.72 39.64 o 0.84391 -13 3 0 4081.72 4081.72 638.88 o 0.79031 -12 3 0 14651.80 14651.80 1210.45 o 0.73685 -11 3 0 2459.48 2459.48 495.93 o 0.68355 -10 3 0 183.26 183.26 135.37 o 0.63045 -9 3 0 228.02 228.02 151.00 o 0.57762 -8 3 0 18113.93 18113.93 1345.88 o 0.52512 -7 3 0 85074.33 85074.33 2916.75 o 0.47307 -6 3 0 881.51 881.51 296.90 o 0.42164 -5 3 0 384.94 384.94 196.20 o 0.37109 -4 3 0 53258.16 53258.16 2307.77 o 0.32182 -3 3 0 94137.96 94137.96 3068.19 o 0.27454 -2 3 0 421275.28 421275.28 6490.57 o 0.23046 -1 3 0 57501.91 57501.91 2397.96 o 0.19181 0 3 0 36536.44 36536.44 1911.45 o 0.16251 1 3 0 121926.91 121926.91 3491.80 o 0.14820 2 3 0 2194.67 2194.67 468.47 o 0.15316 3 3 0 21040.51 21040.51 1450.53 o 0.17576 4 3 0 260523.22 260523.22 5104.15 o 0.21039 5 3 0 131369.25 131369.25 3624.49 o 0.25213 6 3 0 93709.41 93709.41 3061.20 o 0.29803 7 3 0 226309.30 226309.30 4757.20 o 0.34642 8 3 0 36259.56 36259.56 1904.19 o 0.39640 9 3 0 13566.54 13566.54 1164.75 o 0.44743 10 3 0 46532.60 46532.60 2157.14 o 0.49920 11 3 0 12640.24 12640.24 1124.29 o 0.55149 12 3 0 23970.03 23970.03 1548.23 o 0.60417 13 3 0 57006.54 57006.54 2387.60 o 0.65714 14 3 0 2529.71 2529.71 502.96 o 0.71035 -14 4 0 492.81 492.81 221.99 o 0.87596 -13 4 0 269.48 269.48 164.16 o 0.82296 -12 4 0 10733.07 10733.07 1036.01 o 0.77016 -11 4 0 33868.76 33868.76 1840.35 o 0.71761 -10 4 0 3220.03 3220.03 567.45 o 0.66537 -9 4 0 297.29 297.29 172.42 o 0.61353 -8 4 0 16984.94 16984.94 1303.26 o 0.56219 -7 4 0 943.48 943.48 307.16 o 0.51150 -6 4 0 86546.27 86546.27 2941.88 o 0.46168 -5 4 0 71130.50 71130.50 2667.03 o 0.41304 -4 4 0 46578.80 46578.80 2158.21 o 0.36605 -3 4 0 61422.70 61422.70 2478.36 o 0.32144 -2 4 0 133974.08 133974.08 3660.25 o 0.28035 -1 4 0 27313.75 27313.75 1652.69 o 0.24454 0 4 0 22782.97 22782.97 1509.40 o 0.21667 1 4 0 44334.89 44334.89 2105.59 o 0.20008 2 4 0 368811.75 368811.75 6072.99 o 0.19762 3 4 0 321064.91 321064.91 5666.26 o 0.20980 4 4 0 109512.02 109512.02 3309.26 o 0.23434 5 4 0 54266.65 54266.65 2329.52 o 0.26787 6 4 0 11265.51 11265.51 1061.39 o 0.30746 7 4 0 74190.11 74190.11 2723.79 o 0.35107 8 4 0 32704.12 32704.12 1808.43 o 0.39737 9 4 0 24204.42 24204.42 1555.78 o 0.44553 10 4 0 30.59 30.59 55.31 o 0.49500 11 4 0 5714.62 5714.62 755.95 o 0.54543 12 4 0 5205.58 5205.58 721.50 o 0.59658 13 4 0 15818.61 15818.61 1257.72 o 0.64827 14 4 0 7372.39 7372.39 858.63 o 0.70038 -14 5 0 1400.91 1400.91 374.29 o 0.91012 -13 5 0 46.49 46.49 68.19 o 0.85778 -12 5 0 48.28 48.28 69.49 o 0.80573 -11 5 0 3706.05 3706.05 608.77 o 0.75403 -10 5 0 4954.12 4954.12 703.85 o 0.70274 -9 5 0 74.90 74.90 86.54 o 0.65197 -8 5 0 254.79 254.79 159.62 o 0.60186 -7 5 0 10495.70 10495.70 1024.49 o 0.55258 -6 5 0 12934.21 12934.21 1137.29 o 0.50437 -5 5 0 25842.52 25842.52 1607.56 o 0.45757 -4 5 0 91296.30 91296.30 3021.53 o 0.41266 -3 5 0 1318.60 1318.60 363.12 o 0.37033 -2 5 0 50131.02 50131.02 2239.00 o 0.33158 -1 5 0 167214.78 167214.78 4089.19 o 0.29779 0 5 0 4751.25 4751.25 689.29 o 0.27084 1 5 0 1038.19 1038.19 322.21 o 0.25292 2 5 0 2045.55 2045.55 452.28 o 0.24601 3 5 0 380078.53 380078.53 6165.05 o 0.25102 4 5 0 725078.75 725078.75 8515.16 o 0.26728 5 5 0 268325.56 268325.56 5180.02 o 0.29293 6 5 0 1922.72 1922.72 438.49 o 0.32575 7 5 0 30658.29 30658.29 1750.95 o 0.36381 8 5 0 47243.74 47243.74 2173.56 o 0.40564 9 5 0 11012.76 11012.76 1049.42 o 0.45018 10 5 0 84613.55 84613.55 2908.84 o 0.49671 11 5 0 50995.31 50995.31 2258.21 o 0.54472 12 5 0 185.93 185.93 136.36 o 0.59385 13 5 0 8.70 8.70 29.50 o 0.64384 14 5 0 4238.31 4238.31 651.02 o 0.69451 -14 6 0 832.99 832.99 288.61 o 0.94615 -13 6 0 805.54 805.54 283.82 o 0.89454 -12 6 0 132.03 132.03 114.90 o 0.84329 -11 6 0 1617.83 1617.83 402.22 o 0.79247 -10 6 0 3344.50 3344.50 578.32 o 0.74218 -9 6 0 1773.63 1773.63 421.15 o 0.69252 -8 6 0 342.26 342.26 185.00 o 0.64365 -7 6 0 364.04 364.04 190.80 o 0.59575 -6 6 0 42902.70 42902.70 2071.30 o 0.54908 -5 6 0 81760.88 81760.88 2859.39 o 0.50398 -4 6 0 20962.52 20962.52 1447.84 o 0.46092 -3 6 0 5611.09 5611.09 749.07 o 0.42052 -2 6 0 145109.19 145109.19 3809.32 o 0.38362 -1 6 0 2022.13 2022.13 449.68 o 0.35132 0 6 0 178145.39 178145.39 4220.73 o 0.32501 1 6 0 109049.55 109049.55 3302.27 o 0.30623 2 6 0 40475.20 40475.20 2011.84 o 0.29640 3 6 0 108595.55 108595.55 3295.38 o 0.29644 4 6 0 134.97 134.97 116.18 o 0.30632 5 6 0 50777.65 50777.65 2253.39 o 0.32516 6 6 0 32647.77 32647.77 1806.87 o 0.35151 7 6 0 22135.54 22135.54 1487.80 o 0.38384 8 6 0 9707.47 9707.47 985.27 o 0.42077 9 6 0 7738.60 7738.60 879.69 o 0.46119 10 6 0 12021.37 12021.37 1096.42 o 0.50427 11 6 0 56254.84 56254.84 2371.81 o 0.54938 12 6 0 2632.63 2632.63 513.09 o 0.59605 13 6 0 800.51 800.51 282.93 o 0.64396 14 6 0 378.76 378.76 194.62 o 0.69284 -14 7 0 237.31 237.31 154.05 o 0.98384 -13 7 0 552.90 552.90 235.14 o 0.93299 -12 7 0 8.36 8.36 28.92 o 0.88257 -11 7 0 207.82 207.82 144.16 o 0.83267 -10 7 0 6497.97 6497.97 806.10 o 0.78338 -9 7 0 9183.28 9183.28 958.29 o 0.73483 -8 7 0 718.17 718.17 267.99 o 0.68717 -7 7 0 10692.83 10692.83 1034.06 o 0.64059 -6 7 0 5900.57 5900.57 768.15 o 0.59537 -5 7 0 14840.96 14840.96 1218.23 o 0.55182 -4 7 0 47476.97 47476.97 2178.92 o 0.51037 -3 7 0 55719.09 55719.09 2360.49 o 0.47159 -2 7 0 17118.38 17118.38 1308.37 o 0.43618 -1 7 0 33574.26 33574.26 1832.33 o 0.40502 0 7 0 19451.58 19451.58 1394.69 o 0.37918 1 7 0 407093.25 407093.25 6380.39 o 0.35979 2 7 0 354217.41 354217.41 5951.62 o 0.34793 3 7 0 19104.52 19104.52 1382.19 o 0.34439 4 7 0 32104.38 32104.38 1791.77 o 0.34942 5 7 0 4120.31 4120.31 641.90 o 0.36265 6 7 0 2786.49 2786.49 527.87 o 0.38325 7 7 0 12479.81 12479.81 1117.13 o 0.41010 8 7 0 59724.48 59724.48 2443.86 o 0.44207 9 7 0 57185.79 57185.79 2391.36 o 0.47812 10 7 0 13617.40 13617.40 1166.94 o 0.51742 11 7 0 1195.81 1195.81 345.80 o 0.55926 12 7 0 2205.50 2205.50 469.63 o 0.60313 13 7 0 329.29 329.29 181.46 o 0.64862 14 7 0 58.94 58.94 76.77 o 0.69540 -14 8 0 88.70 88.70 94.18 o 1.02301 -13 8 0 413.80 413.80 203.42 o 0.97294 -12 8 0 179.72 179.72 134.06 o 0.92336 -11 8 0 463.69 463.69 215.33 o 0.87438 -10 8 0 170.37 170.37 130.53 o 0.82608 -9 8 0 5105.88 5105.88 714.55 o 0.77861 -8 8 0 10930.72 10930.72 1045.50 o 0.73211 -7 8 0 339.37 339.37 184.22 o 0.68678 -6 8 0 1122.47 1122.47 335.03 o 0.64289 -5 8 0 6.19 6.19 24.88 o 0.60072 -4 8 0 59.75 59.75 77.30 o 0.56069 -3 8 0 31017.82 31017.82 1761.19 o 0.52328 -2 8 0 2044.12 2044.12 452.12 o 0.48909 -1 8 0 481.15 481.15 219.35 o 0.45883 0 8 0 30982.28 30982.28 1760.18 o 0.43335 1 8 0 94727.18 94727.18 3077.78 o 0.41351 2 8 0 93102.21 93102.21 3051.27 o 0.40016 3 8 0 42165.61 42165.61 2053.43 o 0.39396 4 8 0 10408.00 10408.00 1020.20 o 0.39525 5 8 0 17883.20 17883.20 1337.28 o 0.40395 6 8 0 8393.57 8393.57 916.16 o 0.41960 7 8 0 4.22 4.22 20.54 o 0.44147 8 8 0 74789.31 74789.31 2734.76 o 0.46869 9 8 0 96064.82 96064.82 3099.43 o 0.50037 10 8 0 354.15 354.15 188.19 o 0.53574 11 8 0 5325.10 5325.10 729.73 o 0.57411 12 8 0 6220.05 6220.05 788.67 o 0.61492 13 8 0 472.71 472.71 217.42 o 0.65772 14 8 0 3846.88 3846.88 620.23 o 0.70214 -14 9 0 17.69 17.69 42.06 o 1.06349 -13 9 0 300.15 300.15 173.25 o 1.01420 -12 9 0 3601.10 3601.10 600.09 o 0.96547 -11 9 0 758.84 758.84 275.47 o 0.91739 -10 9 0 188.70 188.70 137.37 o 0.87006 -9 9 0 201.63 201.63 142.00 o 0.82362 -8 9 0 3714.81 3714.81 609.49 o 0.77822 -7 9 0 12129.97 12129.97 1101.36 o 0.73407 -6 9 0 5331.77 5331.77 730.19 o 0.69138 -5 9 0 7519.94 7519.94 867.18 o 0.65047 -4 9 0 5606.36 5606.36 748.76 o 0.61167 -3 9 0 206.43 206.43 143.68 o 0.57543 -2 9 0 29531.28 29531.28 1718.47 o 0.54225 -1 9 0 84106.79 84106.79 2900.12 o 0.51272 0 9 0 3684.04 3684.04 606.96 o 0.48752 1 9 0 3197.89 3197.89 565.50 o 0.46733 2 9 0 30978.01 30978.01 1760.06 o 0.45284 3 9 0 34782.35 34782.35 1865.00 o 0.44460 4 9 0 91.32 91.32 95.56 o 0.44296 5 9 0 1232.90 1232.90 351.13 o 0.44800 6 9 0 24821.40 24821.40 1575.48 o 0.45948 7 9 0 63410.98 63410.98 2518.15 o 0.47695 8 9 0 29772.96 29772.96 1725.48 o 0.49978 9 9 0 1719.14 1719.14 414.63 o 0.52727 10 9 0 9882.50 9882.50 994.11 o 0.55874 11 9 0 506.20 506.20 224.99 o 0.59355 12 9 0 1627.46 1627.46 403.42 o 0.63116 13 9 0 14863.82 14863.82 1219.17 o 0.67108 14 9 0 2448.70 2448.70 494.84 o 0.71294 -14 10 0 105.07 105.07 102.50 o 1.10516 -13 10 0 20.11 20.11 44.85 o 1.05664 -12 10 0 314.94 314.94 177.47 o 1.00873 -11 10 0 2252.03 2252.03 474.56 o 0.96153 -10 10 0 872.85 872.85 295.44 o 0.91513 -9 10 0 13.99 13.99 37.40 o 0.86968 -8 10 0 10.06 10.06 31.71 o 0.82532 -7 10 0 382.86 382.86 195.67 o 0.78224 -6 10 0 3952.29 3952.29 628.67 o 0.74067 -5 10 0 6270.75 6270.75 791.88 o 0.70087 -4 10 0 219.37 219.37 148.11 o 0.66316 -3 10 0 3722.37 3722.37 610.11 o 0.62792 -2 10 0 2277.35 2277.35 477.22 o 0.59559 -1 10 0 12923.07 12923.07 1136.80 o 0.56666 0 10 0 32297.60 32297.60 1797.15 o 0.54168 1 10 0 1376.86 1376.86 371.06 o 0.52123 2 10 0 2937.94 2937.94 542.03 o 0.50584 3 10 0 30601.05 30601.05 1749.32 o 0.49599 4 10 0 51041.43 51041.43 2259.24 o 0.49202 5 10 0 16.73 16.73 40.90 o 0.49406 6 10 0 65344.57 65344.57 2556.26 o 0.50204 7 10 0 72594.03 72594.03 2694.33 o 0.51569 8 10 0 39799.10 39799.10 1994.97 o 0.53456 9 10 0 35292.55 35292.55 1878.63 o 0.55814 10 10 0 395.37 395.37 198.84 o 0.58586 11 10 0 1610.43 1610.43 401.30 o 0.61715 12 10 0 5475.50 5475.50 739.97 o 0.65150 13 10 0 16729.26 16729.26 1293.42 o 0.68846 14 10 0 13251.31 13251.31 1151.14 o 0.72762 -14 11 0 213.92 213.92 146.26 o 1.14786 -13 11 0 61.58 61.58 78.47 o 1.10010 -12 11 0 6.03 6.03 24.55 o 1.05300 -11 11 0 174.58 174.58 132.13 o 1.00665 -10 11 0 652.60 652.60 255.46 o 0.96115 -9 11 0 469.47 469.47 216.67 o 0.91662 -8 11 0 54.73 54.73 73.98 o 0.87324 -7 11 0 321.97 321.97 179.43 o 0.83115 -6 11 0 2703.26 2703.26 519.93 o 0.79059 -5 11 0 302.45 302.45 173.91 o 0.75179 -4 11 0 2705.70 2705.70 520.16 o 0.71504 -3 11 0 581.92 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