#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:27:36 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180784 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011520.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_2011520_Fobs loop_ _publ_author_name 'Kuchen, Wilhelm' 'Wunderlich, Hartmut' _publ_section_title ; Bis(di-tert-butylthiophosphinic isopropylamidato-N,S)nickel(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1296 _journal_page_last 1297 _journal_volume 56 _journal_year 2000 _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 90.740 _cell_angle_gamma 90.000 _cell_length_a 16.1230 _cell_length_b 11.6840 _cell_length_c 15.8150 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7681 _cod_data_source_file jz1401Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NIPSN in P2(1)/c SHELXL-97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.66 _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 3 0 0 22.60 18.19 3.38 o 4 0 0 175.13 171.43 6.12 o 5 0 0 378.51 341.89 9.01 o 6 0 0 10892.90 10623.56 112.68 o 7 0 0 282.54 298.59 8.85 o 8 0 0 23792.43 23630.37 275.25 o 9 0 0 182.34 130.70 10.95 o 10 0 0 20408.73 19760.60 292.47 o 11 0 0 5.24 -8.85 13.36 o 12 0 0 198.71 179.32 13.04 o 13 0 0 5.30 -1.61 12.88 o 14 0 0 55.60 21.73 14.16 o 15 0 0 11.87 11.59 14.97 o 16 0 0 506.31 542.94 18.99 o 17 0 0 71.53 57.79 17.87 o 18 0 0 610.64 677.18 21.73 o 19 0 0 5.99 0.48 19.15 o 20 0 0 90.85 74.37 20.93 o 20 -1 0 0.75 10.14 19.96 o 19 -1 0 47.81 21.57 19.15 o 18 -1 0 3.24 4.35 18.19 o 17 -1 0 506.19 484.67 20.28 o 16 -1 0 15.57 6.60 16.26 o 15 -1 0 437.54 427.85 17.38 o 14 -1 0 69.60 57.46 14.49 o 13 -1 0 113.89 56.82 13.68 o 12 -1 0 1106.57 1056.26 21.41 o 11 -1 0 108.74 80.16 12.23 o 10 -1 0 145.09 125.23 11.11 o 9 -1 0 6985.24 6668.31 98.35 o 8 -1 0 225.02 236.14 9.50 o 7 -1 0 9125.45 9416.64 117.99 o 6 -1 0 152.94 131.03 7.24 o 5 -1 0 35.77 29.78 6.28 o 4 -1 0 2752.76 2906.07 42.66 o 3 -1 0 5.90 6.92 3.86 o 2 -1 0 18495.29 18210.82 125.23 o 1 -1 0 21422.48 20986.99 112.03 o 0 -2 0 4869.57 5240.55 74.21 o 1 -2 0 6961.96 7512.74 90.30 o 2 -2 0 349.96 381.81 8.37 o 3 -2 0 29.27 23.66 4.99 o 4 -2 0 1372.53 1473.64 23.66 o 5 -2 0 922.36 832.51 16.42 o 6 -2 0 0.68 0.97 6.92 o 7 -2 0 3586.54 3289.01 49.26 o 8 -2 0 12.43 11.27 8.53 o 9 -2 0 68.46 60.04 9.82 o 10 -2 0 42.21 37.50 10.95 o 11 -2 0 3407.76 3362.57 53.12 o 12 -2 0 981.78 981.25 21.41 o 13 -2 0 7.30 5.47 14.00 o 14 -2 0 181.99 169.66 15.94 o 15 -2 0 86.73 74.85 16.74 o 16 -2 0 14.28 10.62 17.22 o 17 -2 0 77.60 84.99 18.19 o 18 -2 0 21.06 33.00 18.51 o 19 -2 0 17.72 28.01 19.48 o 20 -2 0 33.98 27.36 20.60 o 20 -3 0 1.67 6.44 20.44 o 19 -3 0 29.10 13.04 19.32 o 18 -3 0 101.83 108.33 19.15 o 17 -3 0 552.51 512.67 21.09 o 16 -3 0 78.73 83.54 17.87 o 15 -3 0 1626.62 1709.77 32.68 o 14 -3 0 591.74 583.34 18.19 o 13 -3 0 2993.25 2994.92 49.74 o 12 -3 0 63.71 66.16 13.20 o 11 -3 0 213.88 215.53 13.04 o 10 -3 0 504.96 508.97 13.20 o 9 -3 0 307.85 314.04 11.27 o 8 -3 0 51.83 44.43 9.01 o 7 -3 0 1709.22 1552.03 25.11 o 6 -3 0 1475.53 1477.98 23.66 o 5 -3 0 7184.93 6975.44 97.55 o 4 -3 0 20.31 10.95 6.60 o 3 -3 0 890.49 862.94 16.10 o 2 -3 0 555.41 634.04 13.52 o 1 -3 0 235.83 243.38 7.73 o 0 -4 0 14817.04 15105.16 177.87 o 1 -4 0 1321.75 1460.76 24.47 o 2 -4 0 4098.52 4158.22 59.72 o 3 -4 0 889.49 1004.75 18.51 o 4 -4 0 2578.18 2359.27 36.86 o 5 -4 0 686.33 790.18 16.42 o 6 -4 0 4908.69 4649.97 66.80 o 7 -4 0 1881.21 2142.29 33.32 o 8 -4 0 5727.93 5875.56 82.74 o 9 -4 0 219.43 210.06 11.75 o 10 -4 0 1213.35 1203.86 25.59 o 11 -4 0 126.68 122.98 13.52 o 12 -4 0 673.61 741.41 18.67 o 13 -4 0 11.60 5.63 14.49 o 14 -4 0 1465.48 1444.99 29.13 o 15 -4 0 118.09 120.56 17.22 o 16 -4 0 809.00 832.19 22.05 o 17 -4 0 17.35 22.05 18.35 o 18 -4 0 150.04 146.32 20.44 o 19 -4 0 10.65 18.19 20.44 o 20 -4 0 56.05 63.74 21.73 o 19 -5 0 38.59 36.22 21.57 o 18 -5 0 11.13 -11.27 20.28 o 17 -5 0 59.99 -21.09 21.09 o 16 -5 0 253.30 267.85 19.32 o 15 -5 0 144.68 146.64 17.06 o 14 -5 0 147.32 134.73 16.58 o 13 -5 0 30.59 -16.26 16.26 o 12 -5 0 2550.02 2658.18 44.91 o 11 -5 0 60.75 -16.74 16.74 o 10 -5 0 933.02 940.04 19.96 o 9 -5 0 692.03 668.17 15.94 o 8 -5 0 299.57 273.48 11.91 o 7 -5 0 536.57 522.49 13.52 o 6 -5 0 1.88 3.54 8.85 o 5 -5 0 5.50 15.29 8.21 o 4 -5 0 2516.42 2833.80 43.30 o 3 -5 0 283.67 300.52 9.18 o 2 -5 0 4717.79 4935.36 71.63 o 1 -5 0 2126.42 2173.03 31.07 o 0 -6 0 5255.88 5931.58 86.28 o 1 -6 0 3510.15 3805.38 55.05 o 2 -6 0 3287.95 3474.28 49.58 o 3 -6 0 699.62 745.91 15.77 o 4 -6 0 1949.64 1833.40 32.19 o 5 -6 0 782.57 760.40 16.26 o 6 -6 0 543.36 553.88 14.00 o 7 -6 0 344.53 313.08 12.39 o 8 -6 0 894.55 930.22 20.93 o 9 -6 0 77.99 100.60 13.68 o 10 -6 0 2388.13 2311.14 39.92 o 11 -6 0 85.85 94.49 15.13 o 12 -6 0 270.71 263.82 16.58 o 13 -6 0 122.35 124.59 16.58 o 14 -6 0 2.34 -2.58 16.10 o 15 -6 0 28.32 16.26 17.55 o 16 -6 0 15.64 16.58 18.19 o 17 -6 0 1.57 -9.82 19.32 o 18 -6 0 109.86 136.50 22.21 o 19 -6 0 1.15 -5.15 22.54 o 18 -7 0 10.60 15.29 21.73 o 17 -7 0 310.81 310.66 22.05 o 16 -7 0 29.10 23.98 18.83 o 15 -7 0 57.00 59.88 18.35 o 14 -7 0 123.65 99.48 17.55 o 13 -7 0 243.52 275.41 18.03 o 12 -7 0 0.56 14.81 15.61 o 11 -7 0 1033.94 1076.54 24.63 o 10 -7 0 783.19 711.47 18.67 o 9 -7 0 4603.82 4632.42 67.28 o 8 -7 0 10.13 23.34 13.20 o 7 -7 0 1801.56 1823.58 31.71 o 6 -7 0 2521.28 2337.86 39.92 o 5 -7 0 1286.12 1275.65 25.75 o 4 -7 0 13.03 8.85 10.46 o 3 -7 0 4637.17 4746.23 70.50 o 2 -7 0 2036.20 1893.28 31.55 o 1 -7 0 6157.89 6257.53 85.47 o 0 -8 0 744.32 769.25 17.22 o 1 -8 0 306.93 310.82 12.72 o 2 -8 0 870.72 960.16 20.76 o 3 -8 0 8.09 21.09 11.91 o 4 -8 0 3469.80 3502.12 54.08 o 5 -8 0 493.61 536.34 15.29 o 6 -8 0 2181.91 2772.15 45.88 o 7 -8 0 133.48 142.94 14.65 o 8 -8 0 111.46 163.86 14.97 o 9 -8 0 27.99 60.04 15.13 o 10 -8 0 166.34 155.01 16.10 o 11 -8 0 52.26 44.43 16.26 o 12 -8 0 345.75 326.76 18.35 o 13 -8 0 251.04 258.83 18.83 o 14 -8 0 472.95 484.51 20.76 o 15 -8 0 24.52 13.36 18.83 o 16 -8 0 345.37 363.46 22.21 o 17 -8 0 49.87 46.20 21.25 o 16 -9 0 0.06 16.26 21.09 o 15 -9 0 1.08 14.49 20.44 o 14 -9 0 19.55 27.53 19.64 o 13 -9 0 73.72 66.96 18.83 o 12 -9 0 85.17 84.99 18.03 o 11 -9 0 5.49 15.29 16.58 o 10 -9 0 110.93 88.37 16.10 o 9 -9 0 122.84 102.70 15.94 o 8 -9 0 4.92 13.84 14.97 o 7 -9 0 29.59 66.16 14.65 o 6 -9 0 199.98 196.54 15.29 o 5 -9 0 562.51 540.84 17.22 o 4 -9 0 396.28 422.53 15.45 o 3 -9 0 11.12 9.82 13.20 o 2 -9 0 105.51 112.35 13.20 o 1 -9 0 1109.97 1002.33 21.73 o 0 -10 0 348.10 396.30 15.94 o 1 -10 0 0.01 -5.31 13.84 o 2 -10 0 251.48 281.53 15.77 o 3 -10 0 310.69 266.56 15.94 o 4 -10 0 187.34 178.19 15.77 o 5 -10 0 72.16 66.00 15.13 o 6 -10 0 353.57 359.44 17.22 o 7 -10 0 69.06 62.78 15.94 o 8 -10 0 873.11 910.90 22.37 o 9 -10 0 47.41 60.84 16.90 o 10 -10 0 194.19 206.52 18.03 o 11 -10 0 30.68 24.31 17.71 o 12 -10 0 47.90 75.33 18.99 o 13 -10 0 241.90 272.68 21.09 o 14 -10 0 267.78 260.60 21.89 o 15 -10 0 0.16 8.21 21.41 o 14 -11 0 1.73 95.29 21.89 o 13 -11 0 8.31 75.33 20.93 o 12 -11 0 0.06 9.82 19.80 o 11 -11 0 547.97 610.22 22.54 o 10 -11 0 54.62 60.04 19.32 o 9 -11 0 1677.21 1719.27 33.32 o 8 -11 0 8.67 10.46 18.03 o 7 -11 0 888.75 862.29 22.37 o 6 -11 0 114.08 109.30 17.06 o 5 -11 0 6.96 14.00 15.94 o 4 -11 0 55.89 66.00 16.10 o 3 -11 0 375.98 379.88 17.71 o 2 -11 0 579.85 592.84 18.83 o 1 -11 0 2769.53 2800.15 46.84 o 0 -12 0 612.17 634.20 20.93 o 1 -12 0 43.54 34.61 18.51 o 2 -12 0 236.61 251.75 18.83 o 3 -12 0 45.44 48.13 17.38 o 4 -12 0 3.59 6.44 16.90 o 5 -12 0 10.18 -3.22 17.22 o 6 -12 0 2.35 25.11 17.87 o 7 -12 0 0.64 17.55 18.83 o 8 -12 0 206.09 197.99 20.76 o 9 -12 0 95.73 126.20 21.09 o 10 -12 0 404.04 408.53 23.02 o 11 -12 0 24.73 47.00 21.25 o 12 -12 0 21.17 12.07 21.25 o 10 -13 0 0.21 0.00 21.57 o 9 -13 0 134.90 119.28 22.37 o 8 -13 0 373.26 386.32 23.50 o 7 -13 0 311.37 283.30 22.05 o 6 -13 0 133.29 112.84 19.96 o 5 -13 0 24.01 19.80 18.67 o 4 -13 0 147.47 144.71 19.64 o 3 -13 0 12.80 7.08 18.83 o 2 -13 0 381.63 373.28 21.09 o 1 -13 0 386.64 335.93 20.93 o 0 -14 0 215.11 222.94 21.09 o 1 -14 0 66.15 51.83 20.12 o 2 -14 0 107.96 108.17 20.28 o 3 -14 0 80.79 76.94 20.44 o 4 -14 0 164.89 172.88 21.41 o 5 -14 0 1.98 16.10 21.09 o 6 -14 0 472.73 462.61 24.31 o 7 -14 0 51.22 56.50 22.05 o 8 -14 0 289.35 280.08 24.14 o 3 -15 0 144.72 146.16 22.70 o 2 -15 0 0.42 15.29 21.57 o 1 -15 0 73.17 71.79 21.57 o 20 -1 1 62.90 58.75 20.93 o 19 -1 1 140.50 139.40 20.28 o 18 -1 1 27.79 14.81 18.67 o 17 -1 1 361.34 416.42 19.32 o 16 -1 1 28.72 38.47 16.74 o 15 -1 1 491.81 526.84 18.19 o 14 -1 1 147.44 141.65 15.13 o 13 -1 1 2.48 3.06 13.84 o 12 -1 1 1529.60 1517.58 28.97 o 11 -1 1 731.04 713.08 17.38 o 10 -1 1 280.96 227.28 13.04 o 9 -1 1 11918.87 11998.20 155.01 o 8 -1 1 115.24 112.84 9.18 o 7 -1 1 7574.82 7894.55 110.58 o 6 -1 1 171.19 204.75 7.73 o 5 -1 1 6.86 14.65 6.44 o 4 -1 1 13285.16 13369.47 148.57 o 3 -1 1 1597.20 1812.79 27.53 o 2 -1 1 26016.06 25317.77 154.04 o 1 -1 1 20053.57 19611.06 117.34 o 0 -1 1 834.02 857.62 12.88 o -2 -1 1 11225.08 10881.10 101.41 o -3 -1 1 79.94 59.24 4.19 o -4 -1 1 2078.76 2038.14 29.30 o -5 -1 1 1081.93 1203.06 19.80 o -6 -1 1 4185.14 4494.15 63.58 o -7 -1 1 7311.44 7683.04 88.21 o -8 -1 1 2025.87 2020.28 30.74 o -9 -1 1 4910.21 4842.97 65.67 o -10 -1 1 237.47 208.61 11.75 o -11 -1 1 855.78 810.14 17.87 o -12 -1 1 1274.51 1166.03 22.54 o -13 -1 1 2.26 4.02 13.52 o -14 -1 1 150.34 168.21 15.29 o -15 -1 1 377.49 408.85 17.22 o -16 -1 1 317.66 312.43 18.03 o -17 -1 1 179.58 196.06 18.35 o -18 -1 1 66.91 56.18 18.67 o -19 -1 1 87.02 80.32 19.48 o -20 -1 1 0.23 0.80 19.96 o -20 -2 1 4.72 7.40 20.28 o -19 -2 1 0.72 0.80 18.99 o -18 -2 1 70.90 66.64 18.51 o -17 -2 1 104.62 116.38 18.51 o -16 -2 1 1464.71 1473.96 28.65 o -15 -2 1 995.96 955.49 23.50 o -14 -2 1 2484.69 2433.31 41.53 o -13 -2 1 1088.44 1097.30 23.18 o -12 -2 1 422.58 389.21 14.81 o -11 -2 1 11.47 10.46 11.75 o -10 -2 1 8.61 14.16 10.46 o -9 -2 1 10.64 7.57 9.34 o -8 -2 1 9535.43 9137.52 129.09 o -7 -2 1 1307.50 1304.62 22.21 o -6 -2 1 5699.85 4504.78 82.09 o -5 -2 1 3341.02 3135.93 47.00 o -4 -2 1 1379.20 1366.60 23.18 o -3 -2 1 257.33 272.51 7.57 o -2 -2 1 6172.94 6428.96 93.36 o -1 -2 1 2240.19 2388.41 31.87 o 0 -2 1 3647.91 3606.27 45.71 o 1 -2 1 1209.83 1149.13 17.38 o 2 -2 1 734.17 852.79 14.33 o 3 -2 1 5337.29 5478.30 67.93 o 4 -2 1 419.70 474.37 11.11 o 5 -2 1 2080.32 2172.07 32.84 o 6 -2 1 7965.74 8117.65 106.72 o 7 -2 1 37.29 20.76 7.89 o 8 -2 1 4227.85 4126.83 58.75 o 9 -2 1 335.25 370.06 11.11 o 10 -2 1 171.72 136.34 11.11 o 11 -2 1 92.32 95.45 12.07 o 12 -2 1 128.80 109.62 13.04 o 13 -2 1 1228.35 1205.95 23.50 o 14 -2 1 1622.92 1670.82 30.91 o 15 -2 1 14.95 19.48 15.94 o 16 -2 1 2328.87 2337.38 37.83 o 17 -2 1 3.33 5.47 18.35 o 18 -2 1 96.12 92.56 18.35 o 19 -2 1 78.00 86.28 19.96 o 20 -2 1 8.26 25.75 20.44 o 20 -3 1 12.24 11.27 21.41 o 19 -3 1 24.31 31.87 19.64 o 18 -3 1 40.53 39.28 18.83 o 17 -3 1 169.05 164.67 19.32 o 16 -3 1 5.22 -2.25 17.38 o 15 -3 1 1470.65 1495.53 29.30 o 14 -3 1 84.67 76.14 15.29 o 13 -3 1 289.65 337.87 15.45 o 12 -3 1 90.28 90.14 13.36 o 11 -3 1 18.04 17.71 11.75 o 10 -3 1 1019.37 1083.30 20.28 o 9 -3 1 1399.11 1479.59 25.11 o 8 -3 1 131.19 134.73 9.50 o 7 -3 1 3451.53 3332.63 47.97 o 6 -3 1 745.69 606.03 13.52 o 5 -3 1 1359.20 1415.85 23.34 o 4 -3 1 2172.80 2101.24 32.19 o 3 -3 1 290.33 310.18 9.18 o 2 -3 1 49.48 72.76 5.96 o 1 -3 1 15252.72 16231.91 161.13 o 0 -3 1 240.21 325.31 9.18 o -1 -3 1 6754.70 7239.90 78.07 o -2 -3 1 22859.23 23418.05 200.24 o -3 -3 1 2976.91 3291.58 43.30 o -4 -3 1 3747.09 3981.32 57.30 o -5 -3 1 565.99 531.67 11.75 o -6 -3 1 803.21 792.27 15.61 o -7 -3 1 3426.98 3183.57 45.88 o -8 -3 1 370.80 324.99 10.30 o -9 -3 1 109.94 96.74 9.82 o -10 -3 1 754.43 735.61 14.97 o -11 -3 1 60.81 59.88 11.91 o -12 -3 1 32.37 37.18 13.04 o -13 -3 1 255.14 256.10 15.29 o -14 -3 1 290.80 271.07 16.58 o -15 -3 1 653.16 599.60 19.32 o -16 -3 1 103.74 89.34 17.38 o -17 -3 1 25.44 24.95 17.55 o -18 -3 1 0.32 -4.51 18.19 o -19 -3 1 25.12 24.95 19.32 o -20 -3 1 0.08 9.50 20.60 o -20 -4 1 0.81 14.16 21.09 o -19 -4 1 48.10 40.89 20.12 o -18 -4 1 116.53 126.04 19.64 o -17 -4 1 109.32 121.53 18.67 o -16 -4 1 210.97 214.89 18.03 o -15 -4 1 17.55 28.49 16.10 o -14 -4 1 92.75 78.07 15.45 o -13 -4 1 711.98 719.84 17.55 o -12 -4 1 1.12 4.35 13.04 o -11 -4 1 1683.13 1628.65 27.85 o -10 -4 1 103.05 113.64 12.07 o -9 -4 1 105.99 116.70 10.78 o -8 -4 1 21.05 12.88 9.34 o -7 -4 1 9.00 26.24 8.53 o -6 -4 1 52.10 61.81 7.89 o -5 -4 1 791.97 898.35 16.42 o -4 -4 1 456.30 452.31 10.95 o -3 -4 1 68.87 67.93 6.92 o -2 -4 1 250.13 288.61 8.53 o -1 -4 1 1665.17 2013.19 31.23 o 0 -4 1 3623.34 4145.50 57.46 o 1 -4 1 557.47 537.95 12.39 o 2 -4 1 712.42 690.86 14.33 o 3 -4 1 38.03 41.37 7.24 o 4 -4 1 1627.37 1688.37 26.40 o 5 -4 1 2615.48 2571.91 37.18 o 6 -4 1 35.87 40.56 8.21 o 7 -4 1 1103.68 1126.92 20.28 o 8 -4 1 11.72 21.57 9.98 o 9 -4 1 1935.26 1922.09 32.35 o 10 -4 1 29.52 36.86 11.91 o 11 -4 1 32.81 36.54 12.88 o 12 -4 1 820.93 801.93 18.83 o 13 -4 1 1167.50 1218.03 23.50 o 14 -4 1 43.02 35.57 15.94 o 15 -4 1 8.17 11.27 16.26 o 16 -4 1 48.80 42.33 18.03 o 17 -4 1 771.33 769.41 23.18 o 18 -4 1 65.96 58.27 19.96 o 19 -4 1 15.69 18.83 20.44 o 20 -4 1 34.12 38.63 21.73 o 19 -5 1 378.44 363.14 23.98 o 18 -5 1 232.60 229.05 21.89 o 17 -5 1 258.21 297.30 20.44 o 16 -5 1 153.51 152.76 18.67 o 15 -5 1 110.06 104.63 17.22 o 14 -5 1 177.92 180.93 16.90 o 13 -5 1 98.07 82.25 15.45 o 12 -5 1 38.97 37.50 14.81 o 11 -5 1 3470.51 3231.70 51.51 o 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