#------------------------------------------------------------------------------ #$Date: 2011-04-13 11:12:47 +0300 (Wed, 13 Apr 2011) $ #$Revision: 17966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229355.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_2229355_Fobs loop_ _publ_author_name 'Trush, Elizaveta A.' 'Trush, Victor A.' 'Sliva, Tetyana Yu.' 'Konovalova, Irina S.' 'Amirkhanov, Volodymyr M.' _publ_section_title ; cis-Diaquabis[dimethyl (phenylsulfonylimino)phosphonato]cobalt(II) ; _journal_coeditor_code DN2630 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m369 _journal_page_last m370 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.600 _cell_angle_beta 110.590 _cell_angle_gamma 92.840 _cell_length_a 9.8750 _cell_length_b 10.2070 _cell_length_c 13.3450 _exptl_crystal_F_000 642.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file dn2630Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P-1 R = 0.04' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.49 _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 2 0 0 21.30 24.68 4.29 o 3 0 0 5792.99 5789.18 92.97 o 4 0 0 23.88 9.43 5.04 o 6 0 0 88.52 80.48 7.23 o 7 0 0 12.33 21.83 7.24 o 8 0 0 0.21 2.41 7.27 o 9 0 0 562.88 560.87 27.86 o 10 0 0 443.67 435.61 28.06 o 11 0 0 0.75 0.87 17.30 o -11 1 0 80.09 77.20 13.01 o -10 1 0 0.55 11.55 16.84 o -9 1 0 1391.25 1371.98 37.35 o -8 1 0 927.65 966.34 29.12 o -7 1 0 8.68 7.46 8.40 o -6 1 0 88.71 73.47 8.46 o -5 1 0 3131.19 3141.90 40.08 o -3 1 0 154.95 148.18 8.13 o -2 1 0 4573.34 4725.59 19.03 o 1 1 0 7825.96 8120.62 124.56 o 2 1 0 7151.13 7380.74 158.36 o 3 1 0 138.84 154.18 4.81 o 4 1 0 33.89 22.04 4.83 o 5 1 0 51.06 27.61 4.68 o 6 1 0 2422.35 2300.86 20.68 o 7 1 0 2496.78 2474.68 57.75 o 8 1 0 578.48 557.00 26.81 o 9 1 0 570.68 530.13 29.05 o 10 1 0 9.44 8.71 17.46 o 11 1 0 213.37 197.60 25.49 o -10 2 0 784.32 769.70 30.78 o -9 2 0 552.07 535.12 21.23 o -8 2 0 408.07 412.28 14.37 o -7 2 0 121.99 119.69 9.98 o -6 2 0 213.19 206.96 10.58 o -5 2 0 322.28 294.97 7.71 o -4 2 0 1702.22 1684.15 13.23 o -3 2 0 1393.48 1410.55 10.57 o -2 2 0 646.29 650.90 8.77 o -1 2 0 13231.67 13993.75 114.51 o 0 2 0 7685.28 7734.60 70.67 o 1 2 0 4141.42 4204.32 86.00 o 2 2 0 288.40 310.03 14.78 o 3 2 0 545.90 454.97 17.28 o 4 2 0 39.94 69.70 13.41 o 5 2 0 460.53 477.07 7.08 o 6 2 0 1309.05 1222.85 13.42 o 7 2 0 0.67 8.86 16.80 o 8 2 0 81.35 84.66 18.72 o 9 2 0 15.36 2.92 19.61 o 10 2 0 0.29 0.00 19.34 o 11 2 0 4.59 6.15 18.95 o -11 3 0 0.47 9.45 23.79 o -10 3 0 3.53 0.00 11.77 o -9 3 0 158.41 137.11 13.32 o -8 3 0 96.86 89.35 7.31 o -7 3 0 302.92 299.00 10.62 o -6 3 0 934.62 974.16 12.53 o -5 3 0 1018.50 957.81 10.61 o -4 3 0 2624.12 2814.48 25.18 o -3 3 0 9486.76 9661.76 57.97 o -2 3 0 4214.82 4271.72 26.62 o -1 3 0 420.34 391.53 7.90 o 0 3 0 7620.70 7712.06 69.87 o 1 3 0 3207.42 3120.24 28.70 o 2 3 0 490.74 524.67 16.84 o 3 3 0 101.93 79.08 11.85 o 4 3 0 48.78 37.17 12.76 o 5 3 0 317.21 322.66 18.22 o 6 3 0 13.84 2.42 15.67 o 7 3 0 1252.43 1200.32 35.19 o 8 3 0 169.82 150.96 22.11 o 9 3 0 7.70 0.00 18.75 o 10 3 0 159.38 152.06 23.95 o 11 3 0 42.38 45.52 24.57 o -11 4 0 131.30 136.50 16.02 o -10 4 0 0.82 0.00 11.97 o -9 4 0 283.77 247.30 16.35 o -8 4 0 54.89 59.03 12.64 o -7 4 0 394.13 386.78 11.72 o -6 4 0 28.64 24.05 4.79 o -5 4 0 22.98 23.19 3.50 o -3 4 0 2482.92 2650.88 42.57 o -2 4 0 2211.88 2210.13 23.77 o -1 4 0 30.44 43.97 6.14 o 0 4 0 3146.17 3316.74 26.03 o 1 4 0 12.43 11.40 3.23 o 2 4 0 601.21 587.35 12.12 o 3 4 0 1229.57 1163.08 24.28 o 4 4 0 19.45 1.37 10.85 o 5 4 0 23.22 28.78 14.74 o 6 4 0 33.11 44.51 15.66 o 7 4 0 69.07 42.52 18.21 o 8 4 0 446.48 409.89 27.25 o 9 4 0 51.02 70.60 21.24 o 10 4 0 6.46 2.81 20.83 o 11 4 0 282.72 303.75 31.95 o -11 5 0 29.62 45.44 15.41 o -10 5 0 0.61 0.00 12.57 o -9 5 0 54.69 46.22 13.32 o -8 5 0 634.88 606.72 21.10 o -7 5 0 247.74 252.16 10.88 o -6 5 0 510.25 496.59 12.11 o -5 5 0 59.14 44.38 7.32 o -4 5 0 555.39 586.96 21.53 o -3 5 0 753.77 791.08 19.66 o -2 5 0 0.25 1.67 6.29 o -1 5 0 684.52 602.18 9.16 o 0 5 0 2346.06 2288.32 12.31 o 1 5 0 1.15 3.81 3.28 o 2 5 0 4693.30 4648.87 30.69 o 3 5 0 2603.92 2759.93 37.36 o 4 5 0 1047.20 1022.77 27.25 o 5 5 0 280.97 289.47 20.16 o 6 5 0 4.58 1.74 16.13 o 7 5 0 346.46 314.54 23.50 o 8 5 0 11.04 0.00 18.98 o 9 5 0 0.64 0.00 20.66 o 10 5 0 433.41 449.31 32.26 o -11 6 0 9.70 16.01 14.27 o -10 6 0 167.24 151.94 17.32 o -9 6 0 5.65 11.94 13.32 o -8 6 0 247.90 256.90 23.63 o -7 6 0 473.90 476.27 19.43 o -6 6 0 398.53 373.94 11.67 o -5 6 0 101.24 94.22 12.58 o -4 6 0 455.96 429.16 25.85 o -3 6 0 151.18 130.46 10.89 o -2 6 0 54.26 57.58 3.43 o -1 6 0 117.84 138.34 4.32 o 0 6 0 302.70 299.70 5.30 o 1 6 0 807.38 819.86 10.54 o 2 6 0 835.02 829.49 20.04 o 3 6 0 41.60 25.70 11.89 o 4 6 0 5.33 3.00 12.18 o 5 6 0 235.56 225.64 18.59 o 6 6 0 46.67 53.29 16.33 o 7 6 0 1.05 5.28 16.19 o 8 6 0 96.59 91.35 20.87 o 9 6 0 33.33 40.15 22.97 o 10 6 0 349.56 394.17 31.00 o -10 7 0 49.26 45.05 15.40 o -9 7 0 4.01 0.00 14.63 o -8 7 0 683.97 707.39 23.78 o -7 7 0 1668.61 1685.99 31.53 o -6 7 0 11.88 5.16 8.07 o -5 7 0 348.12 350.25 17.21 o -4 7 0 54.33 46.15 12.34 o -3 7 0 823.26 804.73 27.09 o -2 7 0 0.77 0.00 2.85 o -1 7 0 5.15 1.51 2.31 o 0 7 0 2.74 5.92 3.55 o 1 7 0 1720.83 1657.53 14.04 o 2 7 0 3633.05 3685.65 25.92 o 3 7 0 273.04 305.29 16.81 o 4 7 0 81.74 69.23 14.55 o 5 7 0 607.44 609.66 25.96 o 6 7 0 275.25 245.48 22.25 o 7 7 0 82.53 80.63 20.13 o 8 7 0 352.81 395.96 29.45 o 9 7 0 149.54 136.29 25.67 o -10 8 0 93.63 93.25 17.39 o -9 8 0 26.03 21.86 15.21 o -8 8 0 138.43 138.91 16.88 o -7 8 0 126.98 109.25 16.22 o -6 8 0 152.32 144.46 10.81 o -5 8 0 0.27 0.00 12.37 o -4 8 0 857.70 860.03 22.62 o -3 8 0 87.81 95.46 17.70 o -2 8 0 14.36 10.54 6.22 o -1 8 0 6049.58 6079.33 44.98 o 0 8 0 2364.39 2406.56 17.13 o 1 8 0 1843.33 1880.85 28.00 o 2 8 0 743.74 713.85 13.45 o 3 8 0 5.22 0.31 9.11 o 4 8 0 489.28 500.25 22.47 o 5 8 0 208.23 194.80 18.61 o 6 8 0 8.32 9.01 17.01 o 7 8 0 0.56 0.00 16.79 o 8 8 0 47.72 36.97 18.61 o 9 8 0 269.17 259.69 26.33 o -9 9 0 256.81 300.60 40.03 o -8 9 0 130.18 131.96 18.05 o -7 9 0 300.39 281.04 24.50 o -6 9 0 305.19 266.21 18.32 o -5 9 0 376.09 373.53 22.49 o -4 9 0 276.25 270.47 23.21 o -3 9 0 25.11 22.27 17.43 o -2 9 0 551.91 512.48 26.10 o -1 9 0 457.52 422.37 12.66 o 0 9 0 952.06 911.93 17.10 o 1 9 0 21.51 20.59 7.40 o 2 9 0 69.67 69.70 9.25 o 3 9 0 2.09 2.98 9.27 o 4 9 0 82.91 84.68 12.10 o 5 9 0 830.62 873.98 37.14 o 6 9 0 519.08 528.79 28.21 o 7 9 0 264.76 266.13 24.71 o 8 9 0 292.63 287.05 26.46 o -8 10 0 14.80 13.89 16.67 o -7 10 0 1.29 0.00 16.20 o -6 10 0 79.76 64.69 16.07 o -5 10 0 38.60 38.86 21.50 o -4 10 0 31.70 53.06 21.16 o -3 10 0 106.33 122.20 20.08 o -2 10 0 133.78 141.44 13.95 o -1 10 0 909.43 959.83 22.93 o 0 10 0 350.50 358.31 15.72 o 1 10 0 120.93 70.41 18.14 o 2 10 0 860.98 899.62 33.29 o 3 10 0 454.02 481.52 27.44 o 4 10 0 237.11 231.90 14.74 o 5 10 0 97.19 98.68 14.01 o 6 10 0 7.58 19.23 12.98 o 7 10 0 19.62 9.17 19.84 o -7 11 0 114.98 104.39 19.02 o -6 11 0 153.20 162.76 24.68 o -5 11 0 97.22 101.41 23.28 o -4 11 0 429.54 442.36 28.97 o -3 11 0 200.40 220.64 22.92 o -2 11 0 22.77 21.70 12.83 o -1 11 0 41.83 45.15 12.24 o 0 11 0 11.04 11.90 11.04 o 1 11 0 78.84 61.66 18.65 o 2 11 0 235.53 197.84 23.37 o 3 11 0 90.15 73.16 21.01 o 4 11 0 163.65 154.47 22.94 o 5 11 0 3.04 5.38 18.69 o 6 11 0 22.72 17.86 22.44 o -5 12 0 0.66 4.12 22.26 o -4 12 0 0.52 7.00 21.43 o -3 12 0 61.06 72.14 21.81 o -2 12 0 110.66 80.35 17.84 o -1 12 0 4.27 1.49 12.15 o 0 12 0 34.81 31.67 19.96 o 1 12 0 108.21 89.29 20.35 o 2 12 0 579.77 702.45 34.03 o 3 12 0 190.86 182.19 23.61 o 4 12 0 72.67 60.60 20.48 o -3 13 0 107.21 122.45 25.58 o -2 13 0 0.85 10.07 17.65 o -1 13 0 3.68 0.00 18.31 o 0 13 0 145.68 147.73 23.45 o 1 13 0 10.86 14.28 20.13 o -1 -13 1 6.28 2.13 19.17 o 0 -13 1 32.57 32.88 19.81 o 1 -13 1 11.38 19.94 20.81 o 2 -13 1 115.81 120.61 21.71 o -4 -12 1 30.61 18.51 14.67 o -3 -12 1 547.52 601.81 34.64 o -2 -12 1 522.38 540.24 31.86 o -1 -12 1 341.74 349.01 28.02 o 0 -12 1 292.68 317.29 18.10 o 1 -12 1 29.05 35.80 13.63 o 2 -12 1 136.24 141.64 22.05 o 3 -12 1 37.99 29.89 21.29 o 4 -12 1 55.06 51.64 20.85 o 5 -12 1 121.17 162.36 24.57 o -6 -11 1 39.08 38.00 23.57 o -5 -11 1 91.48 87.99 24.31 o -4 -11 1 407.51 431.49 21.93 o -3 -11 1 394.46 422.00 23.65 o -2 -11 1 58.21 45.46 19.05 o -1 -11 1 30.29 26.69 11.26 o 0 -11 1 0.48 7.03 11.15 o 1 -11 1 16.96 17.45 12.71 o 2 -11 1 1.81 2.62 12.96 o 3 -11 1 100.49 75.15 21.14 o 4 -11 1 176.45 147.05 23.36 o 5 -11 1 239.13 247.26 27.54 o 6 -11 1 324.77 337.15 30.79 o 7 -11 1 29.75 39.04 17.83 o -7 -10 1 8.95 16.05 18.95 o -6 -10 1 16.80 9.46 12.96 o -5 -10 1 64.77 64.86 15.55 o -4 -10 1 229.22 220.39 24.58 o -3 -10 1 946.62 922.75 34.28 o -2 -10 1 439.36 442.36 39.35 o -1 -10 1 22.67 28.68 10.73 o 0 -10 1 408.40 405.09 16.65 o 1 -10 1 186.75 178.98 14.08 o 2 -10 1 26.85 36.31 13.18 o 3 -10 1 514.80 516.31 29.28 o 4 -10 1 424.97 437.12 29.11 o 5 -10 1 63.35 61.35 15.86 o 6 -10 1 35.12 42.00 15.48 o 7 -10 1 6.46 8.14 15.77 o 8 -10 1 76.62 70.35 21.00 o -8 -9 1 45.95 35.12 20.52 o -7 -9 1 22.33 39.76 17.11 o -6 -9 1 1063.73 1095.40 35.47 o -5 -9 1 1442.97 1498.43 28.43 o -4 -9 1 426.51 440.89 16.72 o -3 -9 1 360.73 354.20 14.30 o -2 -9 1 32.83 31.33 9.80 o -1 -9 1 410.85 389.39 13.38 o 0 -9 1 1079.25 1075.40 15.85 o 1 -9 1 168.19 149.36 13.17 o 2 -9 1 156.80 148.18 13.57 o 3 -9 1 10.21 9.12 17.47 o 4 -9 1 795.00 809.97 24.06 o 5 -9 1 167.69 158.17 15.91 o 6 -9 1 12.41 3.33 9.59 o 7 -9 1 67.03 67.56 16.02 o 8 -9 1 70.92 60.34 16.19 o 9 -9 1 140.14 139.97 19.92 o -9 -8 1 116.95 124.81 22.22 o -8 -8 1 17.67 34.88 20.95 o -7 -8 1 68.32 90.20 18.51 o -6 -8 1 211.82 218.91 20.33 o -5 -8 1 201.04 216.04 18.33 o -4 -8 1 414.30 412.60 21.46 o -3 -8 1 838.97 896.35 19.26 o -2 -8 1 573.18 533.08 11.22 o 0 -8 1 1103.81 1048.94 14.53 o 1 -8 1 1656.88 1592.59 13.33 o 2 -8 1 43.38 38.35 11.25 o 3 -8 1 1962.30 2005.59 43.32 o 4 -8 1 0.94 0.13 12.66 o 5 -8 1 2.52 0.00 12.90 o 6 -8 1 659.13 656.15 16.50 o 7 -8 1 54.93 49.44 14.83 o 8 -8 1 32.11 19.25 14.16 o 9 -8 1 2.71 16.47 15.16 o -10 -7 1 0.72 0.00 22.65 o -9 -7 1 13.41 21.83 20.81 o -8 -7 1 190.75 174.75 22.16 o -7 -7 1 84.66 94.57 20.30 o -6 -7 1 1352.69 1351.08 36.74 o -5 -7 1 465.55 458.54 22.52 o -4 -7 1 382.65 367.84 19.68 o -3 -7 1 5.89 14.23 5.84 o -2 -7 1 792.56 775.03 12.01 o -1 -7 1 280.85 276.65 5.97 o 0 -7 1 175.88 162.76 5.12 o 1 -7 1 3.16 2.51 3.75 o 2 -7 1 460.23 457.02 17.84 o 3 -7 1 9.42 7.63 11.24 o 4 -7 1 23.55 15.44 12.05 o 5 -7 1 212.48 182.19 18.11 o 6 -7 1 112.41 91.08 9.83 o 7 -7 1 956.34 973.13 25.69 o 8 -7 1 14.96 9.06 13.86 o 9 -7 1 0.50 2.96 15.33 o 10 -7 1 18.29 16.74 15.04 o -10 -6 1 1.72 9.00 21.71 o -9 -6 1 149.01 125.55 23.48 o -8 -6 1 108.53 105.64 20.10 o -7 -6 1 21.87 14.75 16.60 o -6 -6 1 27.42 33.69 16.77 o -5 -6 1 759.38 760.61 26.86 o -4 -6 1 111.40 91.01 14.19 o -3 -6 1 489.20 528.99 10.17 o -2 -6 1 542.93 611.71 10.07 o -1 -6 1 698.43 623.49 9.21 o 0 -6 1 52.85 45.83 5.43 o 1 -6 1 3161.17 3154.55 39.63 o 2 -6 1 356.61 366.21 8.15 o 3 -6 1 1012.86 999.64 20.04 o 4 -6 1 28.83 31.49 11.04 o 5 -6 1 2.28 0.00 7.94 o 6 -6 1 0.59 0.00 8.15 o 7 -6 1 143.48 126.52 10.10 o 8 -6 1 441.47 431.62 20.10 o 9 -6 1 19.64 17.04 14.15 o 10 -6 1 10.05 8.94 14.00 o -11 -5 1 48.69 47.93 25.53 o -10 -5 1 79.16 67.70 22.62 o -9 -5 1 0.40 2.06 18.23 o -8 -5 1 616.79 607.41 30.35 o -7 -5 1 459.20 437.82 25.45 o -6 -5 1 28.60 27.34 16.39 o -5 -5 1 424.75 430.10 21.19 o -4 -5 1 193.77 207.13 15.69 o -3 -5 1 2108.80 2084.19 26.58 o -2 -5 1 708.38 795.60 11.36 o -1 -5 1 1096.42 1023.55 8.69 o 0 -5 1 168.60 201.05 6.17 o 1 -5 1 121.93 139.88 3.87 o 2 -5 1 4097.60 4087.39 34.81 o 3 -5 1 344.45 352.54 13.59 o 4 -5 1 53.71 44.81 10.59 o 5 -5 1 1204.95 1245.43 17.00 o 6 -5 1 566.20 552.12 13.04 o 7 -5 1 434.53 430.51 13.09 o 8 -5 1 337.03 329.55 18.06 o 9 -5 1 53.40 37.23 18.61 o 10 -5 1 81.30 65.24 15.58 o 11 -5 1 3.28 16.78 13.84 o -11 -4 1 52.24 42.18 23.05 o -10 -4 1 12.63 19.23 18.83 o -9 -4 1 76.55 71.74 21.34 o -8 -4 1 217.26 233.90 23.63 o -7 -4 1 1272.76 1265.85 36.14 o -6 -4 1 13.36 19.95 14.59 o -5 -4 1 93.26 94.55 15.18 o -4 -4 1 22.62 16.22 11.97 o -3 -4 1 3032.92 3099.77 15.24 o -2 -4 1 2029.04 1917.06 17.67 o -1 -4 1 2829.72 2656.45 22.03 o 0 -4 1 105.29 113.94 5.42 o 1 -4 1 2752.56 2696.69 10.16 o 2 -4 1 3112.20 3323.58 26.79 o 3 -4 1 1593.50 1652.02 28.09 o 4 -4 1 1554.89 1532.41 12.37 o 5 -4 1 410.79 387.71 8.03 o 6 -4 1 201.85 218.05 7.82 o 7 -4 1 162.07 151.16 9.81 o 8 -4 1 44.04 33.92 8.75 o 9 -4 1 156.36 166.93 27.99 o 10 -4 1 29.73 35.49 12.96 o 11 -4 1 384.47 410.90 31.46 o -11 -3 1 36.41 25.17 22.04 o -10 -3 1 181.14 174.81 23.34 o -9 -3 1 199.63 198.59 23.26 o -8 -3 1 1509.56 1517.76 40.79 o -7 -3 1 1525.07 1514.76 37.80 o -6 -3 1 50.60 63.37 14.99 o -5 -3 1 335.72 299.70 18.36 o -4 -3 1 2239.02 2091.21 32.55 o -3 -3 1 261.70 235.78 12.91 o -2 -3 1 717.88 805.28 8.68 o -1 -3 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