#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236844.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_2236844_Fobs loop_ _publ_author_name 'Sewpersad, Shirveen' 'Omondi, Bernard' 'Van Zyl, Werner E.' _publ_section_title ; Bis[O-methyl (4-ethoxyphenyl)dithiophosphonato-\k^2^S,S']nickel(II) ; _journal_coeditor_code CV5358 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1483 _journal_volume 68 _journal_year 2012 _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 109.389 _cell_angle_gamma 90.000 _cell_length_a 13.5866 _cell_length_b 6.4212 _cell_length_c 14.1047 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.7478 _[local]_cod_data_source_file cv5358Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12zs_wvz_ss3_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.90 _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 2 0 0 2176.46 2252.81 35.18 o 3 0 0 64.34 68.14 2.42 o 4 0 0 267.70 267.27 4.56 o 5 0 0 287.28 268.42 5.31 o 6 0 0 1892.54 1849.58 31.67 o 7 0 0 1320.93 1345.59 23.01 o 8 0 0 9.35 2.88 1.06 o 9 0 0 42.10 45.76 1.99 o 10 0 0 679.04 658.88 12.15 o 11 0 0 277.37 266.21 7.59 o 12 0 0 69.69 67.28 3.75 o 13 0 0 96.51 91.06 5.12 o 14 0 0 8.49 8.27 3.52 o 15 0 0 487.88 493.74 17.12 o 16 0 0 2368.73 2457.59 69.27 o 17 0 0 3593.22 3753.88 123.77 o 1 1 0 3752.64 4165.32 42.42 o 2 1 0 2188.34 2188.05 23.60 o 3 1 0 72.40 61.68 1.16 o 4 1 0 209.42 237.76 3.01 o 5 1 0 361.07 369.04 4.45 o 6 1 0 3701.05 3690.81 39.08 o 7 1 0 7344.78 7518.72 83.43 o 8 1 0 382.86 347.47 4.80 o 9 1 0 1257.80 1217.07 14.86 o 10 1 0 3672.85 3634.69 46.21 o 11 1 0 27.40 21.16 1.89 o 12 1 0 1402.14 1439.61 23.43 o 13 1 0 11.35 10.30 2.69 o 14 1 0 0.04 -0.03 2.60 o 15 1 0 44.15 41.42 3.80 o 16 1 0 262.08 260.80 8.38 o 17 1 0 33.20 23.67 6.75 o 0 2 0 3865.21 4609.40 68.77 o 1 2 0 82.31 84.97 1.71 o 2 2 0 1027.03 1145.66 12.22 o 3 2 0 4545.59 4857.00 52.19 o 4 2 0 1359.38 1296.83 15.29 o 5 2 0 3711.64 3938.32 47.79 o 6 2 0 4570.44 4618.48 56.33 o 7 2 0 603.33 556.69 7.46 o 8 2 0 3681.91 3782.52 47.84 o 9 2 0 1278.32 1235.99 16.22 o 10 2 0 661.00 673.03 12.21 o 11 2 0 2683.69 2736.94 45.87 o 12 2 0 869.11 877.62 17.08 o 13 2 0 1786.45 1835.49 36.73 o 14 2 0 124.85 121.97 5.21 o 15 2 0 105.26 99.61 4.87 o 16 2 0 76.86 67.62 5.53 o 1 3 0 124.14 119.83 2.00 o 2 3 0 354.52 450.09 5.73 o 3 3 0 2.64 8.93 1.08 o 4 3 0 3910.30 4309.12 52.84 o 5 3 0 73.29 49.87 1.64 o 6 3 0 219.74 204.33 4.56 o 7 3 0 0.50 -0.23 1.09 o 8 3 0 473.25 470.25 7.07 o 9 3 0 155.78 146.65 3.55 o 10 3 0 62.75 68.38 2.86 o 11 3 0 20.23 21.74 2.51 o 12 3 0 184.72 173.66 5.97 o 13 3 0 445.67 467.22 12.36 o 14 3 0 466.91 458.94 13.57 o 15 3 0 0.72 -2.58 3.99 o 16 3 0 29.66 20.38 4.91 o 0 4 0 141.05 166.31 4.42 o 1 4 0 4.85 3.41 0.89 o 2 4 0 6906.78 7538.59 91.41 o 3 4 0 3709.28 3819.12 48.18 o 4 4 0 4134.30 4229.72 60.39 o 5 4 0 1129.63 1151.86 17.51 o 6 4 0 11.54 10.24 1.18 o 7 4 0 40.87 56.25 1.82 o 8 4 0 627.46 659.77 11.98 o 9 4 0 573.30 588.86 11.13 o 10 4 0 69.42 65.14 3.33 o 11 4 0 153.85 150.56 6.32 o 12 4 0 50.64 47.12 3.97 o 13 4 0 778.25 811.53 20.99 o 14 4 0 1579.89 1653.59 45.48 o 15 4 0 357.36 354.33 16.14 o 1 5 0 334.08 347.46 5.33 o 2 5 0 147.93 139.79 3.32 o 3 5 0 170.76 198.68 3.92 o 4 5 0 409.81 440.47 8.41 o 5 5 0 14.33 17.37 1.84 o 6 5 0 635.18 682.65 18.04 o 7 5 0 1625.26 1652.96 45.10 o 8 5 0 737.19 705.20 15.01 o 9 5 0 1806.64 1739.32 34.54 o 10 5 0 163.14 187.00 6.75 o 11 5 0 569.01 589.23 18.40 o 12 5 0 0.23 -3.58 4.80 o 13 5 0 138.30 134.78 8.90 o 0 6 0 6443.61 6666.34 156.42 o 1 6 0 3290.50 3328.57 55.82 o 2 6 0 166.85 160.69 8.39 o 3 6 0 108.55 108.25 4.05 o 4 6 0 13.91 7.47 2.55 o 5 6 0 9.57 5.47 2.81 o 6 6 0 178.41 178.85 6.80 o 7 6 0 702.41 662.74 17.76 o 8 6 0 781.48 801.32 21.19 o 9 6 0 275.07 268.05 8.45 o 10 6 0 809.44 825.24 21.82 o 11 6 0 25.14 31.31 6.87 o 12 6 0 104.28 103.09 10.31 o 1 7 0 17.93 11.56 4.90 o 2 7 0 542.68 505.77 12.86 o 3 7 0 116.60 105.16 5.37 o 4 7 0 355.77 338.53 10.55 o 5 7 0 597.39 581.63 16.06 o 6 7 0 287.18 268.63 9.10 o 7 7 0 361.10 352.67 11.11 o 8 7 0 48.03 44.60 5.06 o 9 7 0 95.11 82.62 5.41 o 0 8 0 20.06 14.13 6.49 o 1 8 0 3.50 1.34 4.45 o 2 8 0 5.89 2.58 4.29 o 3 8 0 2.95 2.10 4.58 o 4 8 0 14.14 10.23 5.54 o 5 8 0 1477.34 1430.19 49.27 o 6 8 0 847.65 833.34 30.35 o -17 1 1 511.49 532.69 17.59 o -16 1 1 4.55 1.29 3.33 o -15 1 1 7.81 2.43 3.04 o -14 1 1 220.90 213.17 6.37 o -13 1 1 396.02 398.99 8.40 o -12 1 1 1125.43 1119.60 18.53 o -11 1 1 4594.31 4552.66 64.63 o -10 1 1 70.72 61.80 1.73 o -9 1 1 1902.39 1884.57 21.98 o -8 1 1 2845.35 2814.17 31.60 o -7 1 1 2353.90 2299.44 27.39 o -6 1 1 3060.64 3108.59 35.79 o -5 1 1 9.58 7.09 0.72 o -4 1 1 200.69 199.48 2.59 o -3 1 1 1718.38 1776.77 19.43 o -2 1 1 6621.47 6831.35 73.22 o -1 1 1 8559.14 9200.46 113.13 o 0 1 1 9828.92 10444.17 121.67 o 1 1 1 225.34 245.29 3.76 o 2 1 1 480.43 460.68 7.56 o 3 1 1 6.78 4.42 0.56 o 4 1 1 5706.68 6066.71 78.74 o 5 1 1 3655.88 3526.05 40.51 o 6 1 1 6173.79 6248.00 73.58 o 7 1 1 1298.84 1232.85 15.39 o 8 1 1 2735.47 2729.34 33.54 o 9 1 1 1010.29 986.97 12.69 o 10 1 1 1776.67 1790.72 25.99 o 11 1 1 417.24 413.12 8.35 o 12 1 1 106.94 108.38 3.82 o 13 1 1 47.20 46.57 3.21 o 14 1 1 22.75 18.31 3.31 o 15 1 1 486.64 522.85 12.67 o 16 1 1 746.06 790.56 19.29 o -16 2 1 52.31 45.20 5.48 o -15 2 1 1032.72 1014.27 21.65 o -14 2 1 1667.90 1698.36 34.27 o -13 2 1 212.81 215.25 6.29 o -12 2 1 261.83 264.07 6.82 o -11 2 1 1523.73 1471.72 23.78 o -10 2 1 1329.98 1304.40 17.34 o -9 2 1 376.83 373.08 5.52 o -8 2 1 1220.53 1209.32 14.90 o -7 2 1 1459.44 1474.66 17.92 o -6 2 1 1713.01 1807.85 21.71 o -5 2 1 2622.50 2542.78 28.60 o -4 2 1 4510.43 4956.27 53.56 o -3 2 1 52.51 57.22 1.29 o -2 2 1 1611.23 1797.56 18.87 o -1 2 1 1345.07 1457.74 17.35 o 0 2 1 2661.07 3060.60 38.17 o 1 2 1 4446.91 5098.95 69.52 o 2 2 1 3913.14 4225.77 47.94 o 3 2 1 7246.11 7529.56 91.34 o 4 2 1 779.09 694.88 8.60 o 5 2 1 381.68 392.28 6.41 o 6 2 1 2671.29 2731.90 36.91 o 7 2 1 537.12 527.91 7.39 o 8 2 1 428.80 458.23 6.60 o 9 2 1 814.62 775.52 11.58 o 10 2 1 937.51 930.65 16.06 o 11 2 1 1090.65 1077.69 18.97 o 12 2 1 857.81 869.89 16.97 o 13 2 1 510.20 492.53 11.71 o 14 2 1 490.66 474.58 11.55 o 15 2 1 1.32 -1.18 3.41 o 16 2 1 199.25 191.41 8.78 o -16 3 1 895.97 904.29 27.04 o -15 3 1 1332.87 1372.18 34.26 o -14 3 1 1024.30 1109.56 27.99 o -13 3 1 752.45 758.59 18.14 o -12 3 1 101.05 96.86 4.22 o -11 3 1 462.04 433.12 8.76 o -10 3 1 8.37 3.49 1.97 o -9 3 1 225.59 213.77 4.85 o -8 3 1 34.25 28.15 1.54 o -7 3 1 18.12 19.00 1.41 o -6 3 1 2203.07 2134.19 28.31 o -5 3 1 9523.91 9759.77 122.07 o -4 3 1 7030.29 6859.01 80.44 o -3 3 1 8587.46 9484.20 101.88 o -2 3 1 5.39 2.26 0.63 o -1 3 1 14.89 22.21 0.82 o 0 3 1 1261.24 1312.85 16.35 o 1 3 1 7371.86 7851.77 95.99 o 2 3 1 20024.82 21901.38 288.05 o 3 3 1 5029.11 5064.03 59.16 o 4 3 1 55.36 34.69 1.31 o 5 3 1 20.30 42.13 1.56 o 6 3 1 162.08 139.57 2.87 o 7 3 1 21.00 17.53 1.05 o 8 3 1 46.72 60.62 1.82 o 9 3 1 7.69 4.31 1.43 o 10 3 1 450.09 431.80 8.22 o 11 3 1 840.01 805.36 17.41 o 12 3 1 1571.09 1599.74 32.04 o 13 3 1 1732.46 1755.55 35.22 o 14 3 1 382.75 386.35 12.09 o 15 3 1 364.22 364.11 13.34 o -15 4 1 1237.16 1315.29 45.62 o -14 4 1 300.60 295.99 11.22 o -13 4 1 334.53 345.58 10.79 o -12 4 1 0.14 -0.40 2.95 o -11 4 1 106.49 94.01 3.96 o -10 4 1 577.20 571.42 12.51 o -9 4 1 0.65 0.82 1.93 o -8 4 1 6.25 2.42 1.53 o -7 4 1 2.53 -0.33 1.30 o -6 4 1 130.72 128.88 4.14 o -5 4 1 1576.49 1566.85 20.92 o -4 4 1 2228.33 2352.34 28.08 o -3 4 1 581.31 601.88 7.57 o -2 4 1 46.32 27.25 1.01 o -1 4 1 297.67 342.20 5.05 o 0 4 1 203.24 201.02 3.34 o 1 4 1 1995.92 2064.56 24.67 o 2 4 1 3661.51 3848.98 47.86 o 3 4 1 3112.24 3477.82 48.16 o 4 4 1 0.39 1.99 0.98 o 5 4 1 7.80 6.26 0.93 o 6 4 1 38.56 45.25 1.60 o 7 4 1 132.42 124.06 3.38 o 8 4 1 98.56 88.40 3.94 o 9 4 1 42.48 51.47 2.51 o 10 4 1 83.27 81.10 4.44 o 11 4 1 231.28 226.05 7.74 o 12 4 1 437.58 427.84 12.33 o 13 4 1 298.82 296.92 9.89 o 14 4 1 632.94 663.49 25.22 o -14 5 1 52.71 62.72 7.64 o -13 5 1 104.18 87.54 7.23 o -12 5 1 369.42 389.27 13.57 o -11 5 1 2411.75 2414.63 52.27 o -10 5 1 2818.29 2878.60 61.86 o -9 5 1 2377.10 2336.87 45.80 o -8 5 1 1246.71 1333.19 26.65 o -7 5 1 821.53 807.68 17.18 o -6 5 1 64.69 60.96 2.78 o -5 5 1 52.98 51.92 2.83 o -4 5 1 706.62 710.87 11.93 o -3 5 1 173.47 168.20 3.31 o -2 5 1 50.60 64.07 1.96 o -1 5 1 6.34 9.06 1.23 o 0 5 1 84.90 94.22 2.38 o 1 5 1 90.37 92.45 2.54 o 2 5 1 1287.67 1347.75 19.10 o 3 5 1 263.34 264.21 7.53 o 4 5 1 950.29 948.85 26.93 o 5 5 1 965.24 1037.14 31.63 o 6 5 1 1344.47 1374.90 44.06 o 7 5 1 3741.11 3862.19 108.06 o 8 5 1 5267.68 5342.51 102.45 o 9 5 1 1042.87 1027.72 21.18 o 10 5 1 559.30 587.19 18.04 o 11 5 1 17.81 10.54 3.64 o 12 5 1 60.37 56.23 9.16 o 13 5 1 310.04 314.74 14.24 o -12 6 1 295.45 278.72 18.33 o -11 6 1 736.57 754.45 38.56 o -10 6 1 7.30 7.75 3.55 o -9 6 1 166.68 167.55 6.61 o -8 6 1 1439.27 1377.58 34.76 o -7 6 1 417.16 406.41 11.94 o -6 6 1 96.60 90.69 4.88 o -5 6 1 0.26 -2.38 2.38 o -4 6 1 141.18 124.18 5.37 o -3 6 1 159.84 161.93 5.90 o -2 6 1 1275.47 1312.18 24.33 o -1 6 1 258.07 252.95 5.95 o 0 6 1 48.46 49.95 2.62 o 1 6 1 1306.96 1286.27 22.33 o 2 6 1 322.34 300.77 6.89 o 3 6 1 10.55 6.97 2.08 o 4 6 1 18.03 11.93 2.49 o 5 6 1 514.09 503.65 12.50 o 6 6 1 993.62 964.77 32.06 o 7 6 1 306.74 294.15 11.29 o 8 6 1 89.83 95.88 5.24 o 9 6 1 838.66 820.60 17.53 o 10 6 1 639.13 681.90 20.69 o 11 6 1 266.65 253.71 12.38 o -10 7 1 1.71 2.43 4.12 o -9 7 1 20.16 21.00 4.05 o -8 7 1 295.62 281.54 11.31 o -7 7 1 330.08 316.78 10.36 o -6 7 1 229.61 219.38 8.16 o -5 7 1 2.08 0.72 3.08 o -4 7 1 68.65 56.02 4.18 o -3 7 1 611.40 577.75 16.06 o -2 7 1 1994.63 1922.24 42.26 o -1 7 1 5405.97 5400.72 115.45 o 0 7 1 1500.57 1513.49 37.86 o 1 7 1 871.83 846.76 19.71 o 2 7 1 39.70 35.26 5.83 o 3 7 1 4.57 2.05 3.04 o 4 7 1 127.82 117.35 5.94 o 5 7 1 645.60 626.11 17.00 o 6 7 1 156.68 130.78 6.62 o 7 7 1 67.94 63.78 4.40 o 8 7 1 18.92 8.88 4.06 o 9 7 1 14.81 14.51 5.73 o -6 8 1 289.46 289.39 13.70 o -5 8 1 4.38 2.07 5.54 o -4 8 1 71.41 61.62 6.19 o -3 8 1 22.47 22.59 4.95 o -2 8 1 38.69 33.55 5.38 o -1 8 1 11.64 9.41 4.72 o 0 8 1 6.20 4.20 5.35 o 1 8 1 54.99 53.13 5.94 o 2 8 1 87.00 79.75 6.58 o 3 8 1 9.53 6.66 4.50 o 4 8 1 200.31 173.74 10.16 o 5 8 1 379.39 393.46 16.68 o -17 0 2 231.28 239.05 11.48 o -16 0 2 203.28 229.93 12.49 o -15 0 2 43.29 35.20 4.98 o -14 0 2 407.68 391.60 11.92 o -13 0 2 412.57 383.53 10.16 o -12 0 2 4.76 2.79 2.83 o -11 0 2 456.99 445.17 8.86 o -10 0 2 696.34 681.33 12.48 o -9 0 2 699.51 741.77 13.32 o -8 0 2 2668.26 2560.18 43.07 o -7 0 2 7456.78 7861.36 116.99 o -6 0 2 1338.78 1618.09 26.06 o -5 0 2 79.23 72.13 2.13 o -4 0 2 9401.92 9623.74 129.46 o -3 0 2 36824.90 35497.00 477.19 o -2 0 2 30150.98 29225.19 394.44 o -1 0 2 15653.14 15116.50 235.13 o 0 0 2 1135.49 1130.87 20.71 o 1 0 2 1373.43 1534.16 21.77 o 2 0 2 687.41 744.37 14.72 o 3 0 2 1308.04 1240.40 19.64 o 4 0 2 1707.90 1606.03 31.26 o 5 0 2 1411.09 1376.05 24.70 o 6 0 2 80.96 62.93 2.41 o 7 0 2 78.55 71.33 3.02 o 8 0 2 3.78 0.57 1.26 o 9 0 2 341.96 322.87 6.86 o 10 0 2 1063.92 1050.98 23.20 o 11 0 2 861.93 858.44 19.42 o 12 0 2 3199.74 3239.06 76.87 o 13 0 2 383.11 407.26 12.30 o 14 0 2 1809.16 1886.76 46.26 o 15 0 2 3315.21 3548.78 98.27 o 16 0 2 2657.84 2812.63 95.45 o -17 1 2 178.21 184.07 8.92 o -16 1 2 0.04 -3.06 3.06 o -15 1 2 58.04 50.99 4.50 o -14 1 2 200.31 179.68 6.72 o -13 1 2 841.06 834.68 15.26 o -12 1 2 4432.22 4280.60 60.99 o -11 1 2 62.41 43.05 1.90 o -10 1 2 924.95 926.59 11.68 o -9 1 2 6057.13 5887.53 67.34 o -8 1 2 6383.84 6418.34 73.66 o -7 1 2 92.91 57.08 1.49 o -6 1 2 33.58 39.94 1.22 o -5 1 2 38.37 35.39 1.06 o -4 1 2 0.42 -0.66 0.66 o -3 1 2 113.97 120.98 1.79 o -2 1 2 612.46 628.27 6.43 o -1 1 2 651.33 687.97 7.40 o 0 1 2 15288.69 16333.18 203.76 o 1 1 2 11287.30 12096.31 162.62 o 2 1 2 40.53 23.76 0.87 o 3 1 2 5179.93 5632.50 68.33 o 4 1 2 11555.55 12407.47 144.62 o 5 1 2 1616.50 1451.61 17.38 o 6 1 2 247.18 243.89 3.60 o 7 1 2 247.10 235.66 3.71 o 8 1 2 4499.55 4576.77 60.15 o 9 1 2 2971.97 2926.73 38.84 o 10 1 2 534.92 514.16 9.29 o 11 1 2 69.52 63.79 2.94 o 12 1 2 71.40 64.82 3.10 o 13 1 2 23.06 15.10 3.02 o 14 1 2 22.92 20.00 3.41 o 15 1 2 133.47 133.52 5.70 o 16 1 2 0.13 -0.45 3.83 o -17 2 2 133.62 134.36 8.22 o -16 2 2 409.17 401.97 12.98 o -15 2 2 594.09 617.94 15.80 o -14 2 2 1204.62 1211.40 25.13 o -13 2 2 652.27 654.50 13.47 o -12 2 2 1901.92 1874.92 32.41 o -11 2 2 800.73 760.68 12.42 o -10 2 2 2307.61 2241.53 31.08 o -9 2 2 1972.54 1902.74 22.96 o -8 2 2 1510.85 1543.02 19.37 o -7 2 2 581.80 525.56 7.09 o -6 2 2 2665.77 2698.52 33.13 o -5 2 2 2897.09 2992.57 33.38 o -4 2 2 451.21 520.94 6.21 o -3 2 2 64.21 64.97 1.53 o -2 2 2 1190.29 1337.73 15.91 o -1 2 2 2807.35 3015.94 34.69 o 0 2 2 99.96 100.30 2.68 o 1 2 2 4948.34 5362.80 66.74 o 2 2 2 2341.64 2394.09 32.42 o 3 2 2 1309.76 1255.38 17.29 o 4 2 2 8781.25 9410.70 123.17 o 5 2 2 1581.19 1501.45 20.80 o 6 2 2 2490.07 2491.32 30.90 o 7 2 2 2803.58 2843.68 40.79 o 8 2 2 1356.05 1314.58 17.04 o 9 2 2 1828.42 1877.93 25.21 o 10 2 2 1714.41 1809.25 29.22 o 11 2 2 1013.49 1032.22 18.25 o 12 2 2 7.18 8.40 2.78 o 13 2 2 12.15 9.88 2.96 o 14 2 2 10.46 11.92 3.14 o 15 2 2 21.39 19.69 3.83 o -16 3 2 347.74 358.01 13.57 o -15 3 2 103.76 92.82 6.34 o -14 3 2 299.68 287.68 9.82 o -13 3 2 50.07 41.62 4.01 o -12 3 2 25.87 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