#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213851.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_2213851_Fobs loop_ _publ_author_name 'Kropid\/lowska, Anna' 'Chojnacki, Jaros\/law' 'Go\/laszewska, Jolanta' 'Becker, Barbara' _publ_section_title ; Chlorido(4-morpholinecarbodithioato-\k^2^S,S')(triphenylphosphine)nickel(II) ; _journal_coeditor_code IM2015 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1643 _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 111.908 _cell_angle_beta 91.044 _cell_angle_gamma 110.924 _cell_length_a 9.4814 _cell_length_b 10.6009 _cell_length_c 13.2425 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file im2015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KROP91 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.68 _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' 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 1863.90 892.60 4.75 o 2 0 0 28115.81 29086.12 545.40 o 3 0 0 11939.81 13174.60 232.17 o 4 0 0 3012.16 3230.95 20.42 o 5 0 0 7522.71 8093.92 38.81 o 6 0 0 1.19 4.28 2.56 o 7 0 0 1121.40 1098.43 18.25 o 8 0 0 427.75 410.12 2.50 o 9 0 0 675.63 688.75 10.40 o 10 0 0 90.98 93.62 2.83 o -11 1 0 276.94 262.14 2.02 o -10 1 0 5.88 9.67 0.99 o -9 1 0 492.24 489.76 5.89 o -8 1 0 1546.38 1578.97 11.49 o -7 1 0 605.70 597.75 2.39 o -6 1 0 4980.31 5391.61 25.70 o -5 1 0 225.79 230.57 3.45 o -4 1 0 19136.06 21386.94 168.07 o -3 1 0 12888.20 14662.12 280.93 o -2 1 0 10044.71 11594.05 86.88 o -1 1 0 3031.83 723.15 532.96 o 1 1 0 4009.08 4561.93 19.56 o 2 1 0 1646.96 1841.86 5.17 o 3 1 0 2645.57 2759.39 15.65 o 4 1 0 98.57 75.46 2.40 o 5 1 0 1609.51 1648.30 5.36 o 6 1 0 141.70 114.18 2.33 o 7 1 0 44.68 38.76 1.51 o 8 1 0 19.73 15.18 0.90 o 9 1 0 242.54 251.86 1.85 o 10 1 0 1.37 0.14 1.21 o -11 2 0 136.37 141.20 2.87 o -10 2 0 53.38 53.30 1.10 o -9 2 0 169.19 164.14 1.37 o -8 2 0 75.49 71.73 2.20 o -7 2 0 1651.33 1761.47 3.20 o -6 2 0 24.29 24.67 0.62 o -5 2 0 2120.12 2137.00 22.15 o -4 2 0 149.53 139.88 0.71 o -3 2 0 812.92 877.81 2.17 o -2 2 0 3914.26 4479.54 44.87 o -1 2 0 3161.01 3467.90 8.72 o 0 2 0 943.54 1050.66 4.38 o 1 2 0 1292.46 1411.32 12.93 o 2 2 0 404.58 418.87 4.56 o 3 2 0 13.86 21.61 0.41 o 4 2 0 42.80 42.68 1.11 o 5 2 0 309.94 260.91 1.88 o 6 2 0 171.91 150.40 1.77 o 7 2 0 34.75 27.40 1.34 o 8 2 0 92.44 87.22 1.82 o 9 2 0 14.21 10.38 1.59 o -11 3 0 451.18 492.12 4.21 o -10 3 0 250.40 255.76 1.95 o -9 3 0 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26.39 2.35 o 7 4 0 17.60 17.60 2.23 o 8 4 0 203.66 212.52 1.76 o -11 5 0 290.71 299.15 3.04 o -10 5 0 1249.17 1337.87 5.51 o -9 5 0 35.22 32.32 1.20 o -8 5 0 2776.26 2961.37 26.08 o -7 5 0 996.37 981.06 12.65 o -6 5 0 2417.07 2575.07 11.20 o -5 5 0 2978.32 2918.02 42.11 o -4 5 0 552.81 496.24 14.05 o -3 5 0 1845.57 1683.86 10.04 o -2 5 0 1289.93 1474.92 15.80 o -1 5 0 5131.73 5533.38 42.34 o 0 5 0 222.22 176.15 0.91 o 1 5 0 855.16 842.73 11.57 o 2 5 0 663.61 636.43 3.04 o 3 5 0 104.94 98.89 0.82 o 4 5 0 614.96 585.14 3.42 o 5 5 0 443.69 422.70 1.86 o 6 5 0 44.24 43.11 1.03 o 7 5 0 175.70 165.32 2.44 o -11 6 0 402.19 409.40 3.55 o -10 6 0 8.84 9.76 1.44 o -9 6 0 1000.19 1004.47 4.59 o -8 6 0 4.13 7.93 1.23 o -7 6 0 1450.47 1426.76 4.84 o -6 6 0 17.86 21.99 1.12 o -5 6 0 3376.02 3383.03 76.12 o -4 6 0 175.59 171.24 2.46 o -3 6 0 830.48 876.29 2.00 o -2 6 0 61.62 50.47 0.68 o -1 6 0 106.00 95.13 0.63 o 0 6 0 327.02 350.94 3.18 o 1 6 0 137.23 118.91 0.72 o 2 6 0 9.78 7.31 0.61 o 3 6 0 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0.79 o 4 8 0 334.71 343.97 2.90 o 5 8 0 293.84 296.31 2.96 o -10 9 0 170.68 169.19 2.60 o -9 9 0 331.51 327.19 3.10 o -8 9 0 361.97 342.33 3.05 o -7 9 0 1285.38 1286.71 5.31 o -6 9 0 213.46 205.72 2.37 o -5 9 0 1038.88 1005.25 2.76 o -4 9 0 229.54 211.04 1.35 o -3 9 0 1544.22 1552.91 3.45 o -2 9 0 580.35 562.17 3.46 o -1 9 0 170.09 158.99 4.17 o 0 9 0 854.99 820.28 3.78 o 1 9 0 79.21 79.33 4.20 o 2 9 0 1153.03 1203.52 3.21 o 3 9 0 729.97 754.54 3.97 o -9 10 0 674.63 740.99 17.82 o -8 10 0 96.19 88.32 2.11 o -7 10 0 581.99 607.44 3.96 o -6 10 0 506.28 491.12 5.68 o -5 10 0 343.18 337.95 1.77 o -4 10 0 326.81 293.60 2.87 o -3 10 0 13.86 7.90 1.75 o -2 10 0 605.11 560.57 2.52 o -1 10 0 586.27 541.55 3.31 o 0 10 0 70.08 72.26 1.74 o 1 10 0 484.38 481.53 3.23 o 2 10 0 2.17 1.81 1.44 o -8 11 0 162.72 170.82 3.94 o -7 11 0 126.66 132.87 3.44 o -6 11 0 71.74 70.76 1.79 o -5 11 0 32.73 29.76 1.20 o -4 11 0 29.27 28.06 1.43 o -3 11 0 265.53 258.08 3.98 o -2 11 0 31.46 31.04 3.00 o -1 11 0 53.08 55.94 1.36 o 0 11 0 130.55 118.24 2.18 o -6 12 0 28.97 28.98 1.27 o -5 12 0 8.29 5.25 1.58 o -4 12 0 60.02 56.56 3.06 o -3 12 0 13.08 7.87 1.25 o 2 -12 1 4.55 5.53 1.26 o 3 -12 1 133.09 135.95 1.95 o 4 -12 1 131.35 126.75 2.47 o 5 -12 1 142.44 153.49 3.27 o 6 -12 1 94.45 90.13 3.32 o 7 -12 1 7.84 11.93 1.26 o 0 -11 1 455.79 475.59 3.42 o 1 -11 1 27.21 31.94 3.33 o 2 -11 1 945.63 947.72 3.83 o 3 -11 1 461.87 453.60 5.92 o 4 -11 1 458.86 443.81 5.24 o 5 -11 1 637.80 618.30 5.76 o 6 -11 1 5.99 11.93 1.12 o 7 -11 1 890.36 909.99 7.22 o 8 -11 1 350.15 362.35 7.48 o 9 -11 1 62.00 56.25 1.38 o -2 -10 1 841.67 889.56 10.18 o -1 -10 1 878.95 897.20 4.20 o 0 -10 1 196.92 199.75 2.27 o 1 -10 1 1732.05 1798.87 20.48 o 2 -10 1 13.36 18.55 2.23 o 3 -10 1 690.01 679.48 11.73 o 4 -10 1 689.64 684.17 2.71 o 5 -10 1 68.64 62.71 1.49 o 6 -10 1 1381.62 1403.21 3.79 o 7 -10 1 7.20 11.14 1.04 o 8 -10 1 566.70 574.85 6.82 o 9 -10 1 410.92 437.65 4.55 o 10 -10 1 392.01 453.82 3.87 o -4 -9 1 3.68 5.26 1.59 o 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