#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212734.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_2212734_Fobs loop_ _publ_author_name 'Xie, Chuang' 'Chang, De-Wu' 'Mu, Shi-Cheng' 'Zhou, Li-Na' 'Chen, Wei' _publ_section_title ; The 1:2 adduct of hexaaquanickel(II) dinitrate and bis(pyrimidin-2-ylsulfanyl)methane ; _journal_coeditor_code XU2155 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m662 _journal_page_last m663 _journal_volume 63 _journal_year 2007 _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 115.556 _cell_angle_gamma 90.000 _cell_length_a 14.0778 _cell_length_b 8.0546 _cell_length_c 14.8870 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file xu2155Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.87 _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 10136.15 9810.38 246.75 o 3 0 0 51016.43 43294.46 1882.10 o 4 0 0 13.65 10.93 2.08 o 5 0 0 21897.08 21716.62 753.74 o 6 0 0 9.25 11.30 3.16 o 7 0 0 1475.03 1388.93 48.54 o 8 0 0 33000.72 33779.71 1149.37 o 9 0 0 81.07 88.07 5.09 o 10 0 0 4934.09 4630.91 146.88 o 11 0 0 2033.00 2052.61 65.28 o 12 0 0 2.82 3.88 3.04 o 13 0 0 1325.80 1280.29 27.37 o 14 0 0 50.39 40.33 5.73 o 15 0 0 26.85 26.08 5.77 o 2 1 0 52.11 49.75 1.11 o 3 1 0 45.86 53.22 3.43 o 4 1 0 3.73 5.66 1.21 o 5 1 0 138.26 141.49 2.89 o 6 1 0 35.38 37.54 2.08 o 7 1 0 6.35 6.49 1.62 o 8 1 0 6.48 7.78 2.02 o 9 1 0 35.30 43.24 2.79 o 10 1 0 4.97 7.49 2.41 o 11 1 0 5.60 6.42 2.41 o 12 1 0 6.25 7.49 2.29 o 13 1 0 17.12 17.02 3.11 o 14 1 0 6.01 6.67 3.02 o 15 1 0 1.89 2.50 2.69 o 0 2 0 7565.17 7560.69 174.90 o 1 2 0 79.25 66.54 3.18 o 2 2 0 47705.25 43453.33 1198.11 o 3 2 0 17143.02 16582.63 295.67 o 4 2 0 1488.74 1504.97 15.16 o 5 2 0 16235.43 16219.79 294.42 o 6 2 0 4120.61 4466.88 56.71 o 7 2 0 11.81 12.46 1.57 o 8 2 0 2169.98 2010.39 27.34 o 9 2 0 237.10 209.83 6.91 o 10 2 0 2576.00 2574.31 50.59 o 11 2 0 905.43 954.09 32.10 o 12 2 0 105.68 85.82 4.49 o 13 2 0 1272.51 1280.14 25.59 o 14 2 0 55.07 47.38 4.05 o 15 2 0 110.44 96.22 5.70 o 1 3 0 233.24 227.86 3.72 o 2 3 0 938.92 913.52 10.02 o 3 3 0 272.94 287.50 8.19 o 4 3 0 0.07 0.98 0.77 o 5 3 0 214.16 218.17 2.97 o 6 3 0 362.00 351.18 5.68 o 7 3 0 104.61 109.01 2.86 o 8 3 0 3.74 5.26 1.87 o 9 3 0 34.88 35.97 3.30 o 10 3 0 46.96 47.67 2.81 o 11 3 0 0.86 1.82 1.86 o 12 3 0 15.58 18.96 2.76 o 13 3 0 122.87 115.96 5.69 o 14 3 0 102.59 104.79 5.00 o 0 4 0 1111.90 1059.14 17.12 o 1 4 0 5264.12 5183.81 92.28 o 2 4 0 9.08 13.22 1.30 o 3 4 0 20.30 26.43 2.05 o 4 4 0 5643.90 5928.89 98.70 o 5 4 0 122.61 102.51 2.76 o 6 4 0 25.16 28.96 1.63 o 7 4 0 455.47 487.22 6.06 o 8 4 0 191.43 183.68 7.06 o 9 4 0 171.60 202.26 6.32 o 10 4 0 459.36 413.65 7.31 o 11 4 0 33.66 37.70 3.35 o 12 4 0 64.45 58.36 4.54 o 13 4 0 580.42 520.00 16.99 o 14 4 0 56.81 54.39 3.95 o 1 5 0 18.19 23.02 3.23 o 2 5 0 68.28 68.05 2.37 o 3 5 0 120.76 127.42 3.55 o 4 5 0 1.34 2.50 0.91 o 5 5 0 19.35 22.49 2.33 o 6 5 0 32.61 40.48 2.15 o 7 5 0 20.75 24.54 2.19 o 8 5 0 0.36 1.32 1.54 o 9 5 0 194.14 195.98 6.21 o 10 5 0 40.26 43.69 3.34 o 11 5 0 1.34 1.05 1.68 o 12 5 0 126.27 121.39 4.46 o 13 5 0 28.14 27.82 3.40 o 0 6 0 186.51 189.62 6.62 o 1 6 0 9974.67 9762.68 191.97 o 2 6 0 2112.44 2105.44 30.47 o 3 6 0 526.74 512.78 7.74 o 4 6 0 3292.31 3319.86 49.07 o 5 6 0 75.58 72.84 5.91 o 6 6 0 1368.06 1296.98 22.62 o 7 6 0 2480.76 2534.73 40.11 o 8 6 0 162.45 140.59 5.64 o 9 6 0 1612.10 1660.24 25.56 o 10 6 0 187.15 169.45 6.21 o 11 6 0 487.47 418.16 18.23 o 12 6 0 433.63 437.21 18.55 o 1 7 0 287.71 296.21 5.66 o 2 7 0 43.34 41.27 3.53 o 3 7 0 274.56 281.09 4.89 o 4 7 0 1.12 0.21 1.27 o 5 7 0 0.43 1.24 1.53 o 6 7 0 100.66 106.65 3.70 o 7 7 0 285.94 278.63 5.49 o 8 7 0 4.88 6.50 1.83 o 9 7 0 4.69 8.07 4.46 o 10 7 0 100.13 106.39 9.56 o 0 8 0 16.16 17.97 4.76 o 1 8 0 3529.19 3533.29 60.90 o 2 8 0 978.37 989.82 14.35 o 3 8 0 961.12 930.41 13.57 o 4 8 0 2926.57 2886.80 89.30 o 5 8 0 547.68 518.01 14.23 o 6 8 0 1981.36 1869.90 60.25 o 7 8 0 498.77 538.26 16.35 o 8 8 0 6.50 23.79 5.51 o 1 9 0 202.00 202.48 7.12 o 2 9 0 4.42 5.57 2.30 o 3 9 0 416.56 421.04 17.94 o 4 9 0 3.77 4.08 1.82 o 5 9 0 45.87 60.37 6.70 o -15 1 1 445.32 459.55 13.29 o -14 1 1 224.03 236.15 7.64 o -13 1 1 864.30 885.96 24.09 o -12 1 1 469.65 488.62 11.35 o -11 1 1 822.84 871.29 20.40 o 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5797.97 77.34 o -4 2 1 6813.78 6615.55 89.94 o -3 2 1 13435.63 13022.09 213.28 o -2 2 1 7972.02 7639.66 114.29 o -1 2 1 1805.03 1781.44 23.85 o 0 2 1 24988.93 23077.87 555.44 o 1 2 1 13505.77 12573.95 334.78 o 2 2 1 48.98 54.35 3.76 o 3 2 1 4448.77 4329.49 51.53 o 4 2 1 5773.61 5683.74 74.67 o 5 2 1 1330.43 1404.99 15.29 o 6 2 1 1260.42 1346.26 14.39 o 7 2 1 267.27 275.50 4.61 o 8 2 1 728.72 784.17 12.17 o 9 2 1 100.32 102.87 5.07 o 10 2 1 118.06 126.64 7.94 o 11 2 1 328.06 329.53 10.29 o 12 2 1 202.29 218.40 8.03 o 13 2 1 15.25 19.44 3.25 o 14 2 1 20.36 17.48 3.61 o -15 3 1 297.48 301.66 11.79 o -14 3 1 624.27 647.61 18.26 o -13 3 1 1325.40 1381.83 26.63 o -12 3 1 599.81 630.18 19.24 o -11 3 1 891.08 928.35 15.37 o -10 3 1 582.71 593.11 13.66 o -9 3 1 236.11 246.25 4.95 o -8 3 1 1588.01 1604.83 21.12 o -7 3 1 2089.57 2134.08 32.48 o -6 3 1 6874.65 7117.18 102.37 o -5 3 1 9661.64 9997.44 156.04 o -4 3 1 8937.78 9282.15 154.30 o -3 3 1 9506.02 9784.05 181.67 o -2 3 1 1220.90 1283.80 14.73 o -1 3 1 128.34 138.02 2.71 o 0 3 1 108.24 124.49 2.31 o 1 3 1 191.66 212.51 3.00 o 2 3 1 4734.77 4925.15 65.00 o 3 3 1 4106.13 4275.73 56.61 o 4 3 1 5988.67 6137.20 81.96 o 5 3 1 7297.55 7680.26 111.11 o 6 3 1 1599.69 1656.96 18.03 o 7 3 1 1261.98 1284.33 15.16 o 8 3 1 335.11 348.19 5.50 o 9 3 1 333.92 340.55 6.47 o 10 3 1 799.61 826.80 11.98 o 11 3 1 400.42 390.90 11.85 o 12 3 1 969.89 973.87 24.43 o 13 3 1 868.23 884.19 18.40 o 14 3 1 328.78 315.02 8.17 o -14 4 1 427.76 425.15 13.75 o -13 4 1 1491.35 1469.38 37.02 o -12 4 1 651.70 673.42 16.77 o -11 4 1 148.34 109.93 3.95 o -10 4 1 1544.57 1486.98 25.21 o -9 4 1 1723.39 1754.08 31.53 o -8 4 1 129.36 126.80 4.25 o -7 4 1 146.25 153.05 3.27 o -6 4 1 346.89 304.30 7.23 o -5 4 1 6881.41 6725.55 105.05 o -4 4 1 14204.02 14632.72 317.55 o -3 4 1 3154.38 3251.25 41.40 o -2 4 1 3149.88 3041.20 41.92 o -1 4 1 5029.33 4889.75 86.72 o 0 4 1 1333.31 1148.66 13.55 o 1 4 1 1099.10 1088.15 13.00 o 2 4 1 0.16 2.74 0.76 o 3 4 1 382.59 354.14 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235.07 9.88 o 2 9 1 168.99 151.79 8.17 o 3 9 1 251.63 240.89 14.14 o 4 9 1 211.98 221.69 10.32 o 5 9 1 281.91 274.67 16.64 o -16 0 2 304.20 270.93 10.94 o -15 0 2 676.09 640.85 42.82 o -14 0 2 1184.45 1142.39 49.30 o -13 0 2 69.13 70.92 6.59 o -12 0 2 3.34 4.68 3.00 o -11 0 2 2070.76 2026.63 37.50 o -10 0 2 130.04 188.31 9.87 o -9 0 2 6621.45 6401.51 167.26 o -8 0 2 2615.30 2860.35 60.36 o -7 0 2 1732.34 2045.92 40.17 o -6 0 2 23.20 16.92 2.69 o -5 0 2 26350.07 25637.66 934.13 o -4 0 2 3446.98 3081.41 79.28 o -3 0 2 170.27 152.57 4.32 o -2 0 2 8111.96 8231.25 271.22 o 0 0 2 4830.91 4554.82 70.78 o 1 0 2 36846.18 32576.24 889.58 o 2 0 2 2379.35 2372.88 49.50 o 3 0 2 4570.89 4251.71 79.04 o 4 0 2 591.07 601.79 11.07 o 5 0 2 273.38 262.93 6.12 o 6 0 2 28.24 25.03 2.69 o 7 0 2 10451.90 10369.25 241.70 o 8 0 2 73.59 71.78 5.43 o 9 0 2 531.39 542.24 18.84 o 10 0 2 5500.19 5575.55 146.20 o 11 0 2 35.65 36.33 4.29 o 12 0 2 128.59 128.46 9.75 o 13 0 2 80.45 68.95 6.00 o 14 0 2 5.27 3.34 4.08 o 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