#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210776.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_2210776_Fobs loop_ _publ_author_name 'Xie, Yong-Rong' 'Yang, Yan-Chao' 'Yuan, Xiao-Yong' 'Yang, Rui-Qing' _publ_section_title ; Hexaaquanickel(II) 2-methyl-5-nitrobenzenesulfonate tetrahydrate ; _journal_coeditor_code SG2062 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2683 _journal_page_last m2684 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.077 _cell_angle_beta 76.324 _cell_angle_gamma 68.212 _cell_length_a 7.2421 _cell_length_b 7.6642 _cell_length_c 13.7999 _exptl_crystal_F_000 350.00 _reflns_d_resolution_high 0.7647 _[local]_cod_data_source_file sg2062Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.81 _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 0 443.91 438.41 8.96 o 2 0 0 6800.89 9093.57 168.45 o 3 0 0 1403.52 1488.69 29.62 o 4 0 0 3638.01 3955.18 119.38 o 5 0 0 15.25 14.45 0.56 o 6 0 0 138.33 133.30 2.76 o 7 0 0 134.12 139.00 2.94 o 8 0 0 93.05 94.61 2.22 o -7 1 0 529.86 519.54 9.96 o -6 1 0 29.12 29.95 0.89 o -5 1 0 522.58 541.91 10.23 o -4 1 0 33.22 32.96 0.59 o -3 1 0 2510.15 2645.74 161.07 o -2 1 0 850.03 889.86 11.03 o -1 1 0 1403.94 1633.96 32.55 o 0 1 0 1846.45 1970.57 44.61 o 1 1 0 6342.58 1542.29 29.23 o 2 1 0 569.46 596.96 11.83 o 3 1 0 283.08 273.03 3.79 o 4 1 0 766.14 775.65 10.53 o 5 1 0 350.99 349.83 6.66 o 6 1 0 506.99 482.22 9.14 o 7 1 0 7.82 8.03 0.48 o 8 1 0 81.82 85.03 1.98 o -7 2 0 48.98 54.37 1.46 o -6 2 0 532.08 561.11 10.68 o -5 2 0 250.73 251.41 4.93 o -4 2 0 36.43 41.18 0.72 o -3 2 0 802.30 796.32 9.92 o -2 2 0 1.38 3.38 0.20 o -1 2 0 49.91 65.07 1.39 o 0 2 0 178.38 191.46 2.19 o 1 2 0 312.91 324.20 4.43 o 2 2 0 4.89 2.98 0.21 o 3 2 0 279.03 248.69 3.42 o 4 2 0 7.21 5.74 0.20 o 5 2 0 20.57 18.21 0.57 o 6 2 0 170.56 157.76 3.16 o 7 2 0 212.09 203.63 4.06 o 8 2 0 33.08 31.55 0.99 o -7 3 0 6.90 8.32 0.71 o -6 3 0 102.07 111.73 2.47 o -5 3 0 134.01 136.61 2.84 o -4 3 0 641.68 606.91 6.36 o -3 3 0 100.68 103.11 2.25 o -2 3 0 271.34 304.29 6.18 o -1 3 0 742.69 679.78 13.56 o 0 3 0 2894.21 2889.43 32.42 o 1 3 0 504.59 572.23 6.42 o 3 3 0 2375.00 2428.48 33.06 o 4 3 0 17.70 17.49 0.62 o 5 3 0 1.37 1.00 0.15 o 6 3 0 0.45 0.55 0.27 o 7 3 0 38.48 39.63 1.06 o 8 3 0 28.33 29.79 0.97 o -6 4 0 1.88 1.87 0.53 o -5 4 0 20.38 20.44 0.82 o -3 4 0 364.54 379.35 7.74 o -2 4 0 10.86 8.45 0.45 o -1 4 0 57.83 60.94 0.98 o 0 4 0 1171.81 1138.80 17.72 o 1 4 0 1491.71 1556.00 17.46 o 2 4 0 835.27 874.40 11.89 o 3 4 0 93.72 88.48 2.29 o 4 4 0 1711.93 1807.65 24.44 o 5 4 0 539.92 538.41 7.38 o 6 4 0 1.26 1.89 0.31 o 7 4 0 0.88 0.71 0.34 o 8 4 0 93.58 102.96 2.26 o -5 5 0 0.23 0.21 0.47 o -3 5 0 403.20 409.06 8.38 o -2 5 0 63.95 58.67 1.46 o -1 5 0 341.83 343.28 7.03 o 0 5 0 43.96 37.91 1.01 o 1 5 0 276.29 278.82 3.88 o 2 5 0 372.99 386.10 5.33 o 3 5 0 37.93 37.12 0.66 o 4 5 0 9.57 9.69 0.32 o 5 5 0 232.66 233.32 3.32 o 6 5 0 753.43 777.25 14.57 o 7 5 0 13.21 13.57 0.65 o 8 5 0 20.98 18.05 0.82 o -3 6 0 8.34 8.93 0.60 o -2 6 0 89.38 88.33 2.11 o -1 6 0 921.71 917.16 18.41 o 0 6 0 2.69 4.03 0.39 o 1 6 0 279.61 272.66 3.84 o 2 6 0 33.96 32.56 0.82 o 3 6 0 1278.47 1271.95 17.30 o 4 6 0 17.21 21.37 2.24 o 5 6 0 278.73 283.75 4.01 o 6 6 0 70.82 75.37 1.70 o 7 6 0 141.24 138.66 2.91 o 8 6 0 10.41 11.11 0.67 o -3 7 0 42.94 46.14 1.46 o -2 7 0 7.81 5.98 0.53 o -1 7 0 61.41 61.84 1.64 o 0 7 0 734.99 719.72 14.55 o 1 7 0 33.87 33.03 1.02 o 2 7 0 46.14 46.55 1.27 o 3 7 0 331.20 311.32 6.47 o 4 7 0 314.58 306.40 6.37 o 5 7 0 16.47 15.97 0.75 o -2 8 0 8.91 7.40 0.72 o -1 8 0 0.63 1.19 0.51 o 0 8 0 71.50 72.05 1.91 o 1 8 0 47.92 46.70 1.35 o 2 8 0 10.01 12.27 0.69 o 3 8 0 28.80 27.61 1.02 o 4 8 0 51.81 49.71 1.42 o 5 8 0 111.39 120.01 2.80 o 2 9 0 63.19 65.90 1.81 o 3 9 0 1.03 0.59 0.54 o 4 9 0 2.03 1.92 0.59 o 5 9 0 19.48 21.42 1.06 o -5 -9 1 5.61 7.23 0.75 o -4 -9 1 17.16 19.55 1.03 o -3 -9 1 1.48 1.12 0.50 o -5 -8 1 6.14 6.54 0.62 o -4 -8 1 192.37 200.40 4.38 o -3 -8 1 117.72 120.60 2.82 o -2 -8 1 4.47 4.42 0.53 o -1 -8 1 2.38 2.65 0.45 o 0 -8 1 204.96 206.04 4.53 o 1 -8 1 28.18 25.79 1.03 o -5 -7 1 3.93 3.81 0.47 o -4 -7 1 47.57 50.46 1.39 o -3 -7 1 67.99 67.49 1.71 o -2 -7 1 134.19 125.44 2.84 o -1 -7 1 63.48 55.58 1.46 o 0 -7 1 1.75 1.75 0.42 o 1 -7 1 142.90 130.71 2.99 o 2 -7 1 371.57 368.39 7.70 o 3 -7 1 8.52 10.01 0.74 o -8 -6 1 3.68 3.36 0.55 o -7 -6 1 7.51 7.72 0.56 o -6 -6 1 120.11 121.01 2.55 o -5 -6 1 381.21 391.65 5.46 o -4 -6 1 5.69 5.86 0.42 o -3 -6 1 132.41 121.13 1.82 o -2 -6 1 32.11 36.09 0.69 o -1 -6 1 1331.33 1329.39 18.07 o 0 -6 1 36.73 34.37 1.01 o 1 -6 1 129.41 134.30 2.99 o 2 -6 1 226.05 217.60 4.65 o 3 -6 1 465.49 486.01 9.98 o -8 -5 1 162.77 167.52 3.49 o -7 -5 1 28.01 31.54 0.99 o -6 -5 1 34.47 37.55 1.02 o -5 -5 1 198.67 196.78 2.82 o -4 -5 1 2401.77 2512.74 33.97 o -3 -5 1 8.99 8.09 0.29 o -2 -5 1 356.70 337.60 4.69 o -1 -5 1 237.33 246.97 3.47 o 0 -5 1 845.16 819.32 16.40 o 1 -5 1 30.74 31.82 0.91 o 2 -5 1 30.61 30.01 0.90 o 3 -5 1 296.19 300.64 6.27 o 4 -5 1 61.08 65.42 1.09 o 5 -5 1 9.74 10.32 0.68 o -8 -4 1 38.07 38.65 1.14 o -7 -4 1 181.83 186.41 3.75 o -6 -4 1 9.72 10.62 0.49 o -5 -4 1 21.54 21.99 0.67 o -4 -4 1 1266.91 1311.77 17.78 o -3 -4 1 1021.94 992.36 13.48 o -2 -4 1 231.23 206.72 5.46 o -1 -4 1 296.35 335.12 4.63 o 0 -4 1 792.06 807.16 9.06 o 1 -4 1 623.58 592.95 11.91 o 2 -4 1 87.60 78.86 1.80 o 3 -4 1 5.66 4.44 0.35 o 4 -4 1 294.26 285.43 3.72 o 5 -4 1 125.13 133.89 2.85 o 6 -4 1 0.36 1.15 0.53 o -8 -3 1 0.96 1.83 0.40 o -7 -3 1 281.19 271.01 5.29 o -6 -3 1 0.87 1.19 0.25 o -5 -3 1 103.13 103.61 2.13 o -4 -3 1 57.51 62.90 1.22 o -3 -3 1 2621.55 2752.31 37.33 o -2 -3 1 1.39 4.65 0.39 o -1 -3 1 185.59 216.99 3.01 o 0 -3 1 1731.82 1829.86 20.84 o 1 -3 1 150.21 124.03 2.62 o 2 -3 1 686.18 672.14 13.45 o 3 -3 1 162.56 169.59 2.23 o 4 -3 1 387.20 372.93 4.76 o 5 -3 1 159.02 162.87 3.34 o 6 -3 1 111.90 125.89 2.75 o 7 -3 1 35.02 41.49 1.33 o -8 -2 1 20.58 18.05 0.80 o -7 -2 1 77.19 68.98 1.60 o -6 -2 1 116.49 117.68 2.44 o -5 -2 1 86.06 80.12 1.69 o -4 -2 1 871.26 913.80 12.39 o -3 -2 1 94.18 92.09 1.32 o -2 -2 1 610.24 645.01 8.75 o -1 -2 1 3840.89 4080.52 101.32 o 0 -2 1 2.32 2.36 0.07 o 1 -2 1 265.51 296.82 6.00 o 2 -2 1 194.78 229.16 4.66 o 3 -2 1 826.76 832.20 10.40 o 4 -2 1 238.51 246.76 5.08 o 5 -2 1 7.35 6.15 0.41 o 6 -2 1 57.91 60.59 1.52 o 7 -2 1 106.28 115.07 2.57 o -8 -1 1 142.55 142.59 3.04 o -7 -1 1 28.05 26.53 0.86 o -6 -1 1 8.90 9.30 0.46 o -5 -1 1 70.09 63.72 1.40 o -4 -1 1 1730.11 1820.18 24.63 o -3 -1 1 2434.76 2791.00 43.82 o -2 -1 1 78.53 73.81 1.06 o -1 -1 1 2155.49 2392.78 32.52 o 1 -1 1 1614.68 1745.68 34.75 o 2 -1 1 1190.29 1213.72 15.17 o 3 -1 1 469.03 557.78 11.14 o 4 -1 1 966.73 1006.17 13.67 o 5 -1 1 862.43 896.30 16.77 o 6 -1 1 103.87 109.53 2.36 o 7 -1 1 8.21 4.48 0.48 o -8 0 1 10.74 11.84 0.70 o -7 0 1 256.97 244.12 4.85 o -6 0 1 42.71 44.41 1.13 o -5 0 1 316.55 308.55 5.91 o -4 0 1 203.11 173.37 3.22 o -3 0 1 724.80 686.68 9.31 o -2 0 1 5177.64 3059.69 60.94 o 0 0 1 225.68 223.96 4.19 o 1 0 1 3890.52 3784.80 75.32 o 3 0 1 170.60 176.54 2.46 o 4 0 1 528.47 585.73 7.99 o 5 0 1 1308.48 1345.73 25.01 o 6 0 1 681.59 677.51 12.77 o 7 0 1 5.05 6.82 0.52 o 8 0 1 4.83 2.82 0.50 o -7 1 1 14.77 16.99 0.80 o -6 1 1 189.19 197.45 3.96 o -5 1 1 419.33 416.04 7.91 o -4 1 1 168.01 173.07 3.38 o -3 1 1 233.92 257.55 4.54 o -2 1 1 159.17 168.04 2.33 o -1 1 1 6154.73 7646.00 296.37 o 0 1 1 276.75 311.69 4.46 o 1 1 1 418.36 461.46 6.31 o 2 1 1 5423.22 7025.42 112.38 o 3 1 1 132.94 130.21 1.82 o 4 1 1 121.87 114.81 1.65 o 5 1 1 214.61 204.81 2.88 o 6 1 1 681.28 671.30 12.63 o 7 1 1 146.47 147.60 3.06 o 8 1 1 40.60 44.91 1.28 o -7 2 1 59.31 63.67 1.66 o -6 2 1 31.58 35.26 1.05 o -5 2 1 209.80 206.60 4.09 o -4 2 1 225.87 234.54 4.55 o -3 2 1 414.05 420.67 4.40 o -2 2 1 60.18 56.05 1.23 o -1 2 1 594.65 567.06 11.31 o 0 2 1 707.16 751.25 15.08 o 1 2 1 63.16 77.47 1.49 o 2 2 1 2.16 1.64 0.08 o 3 2 1 176.88 164.81 2.29 o 4 2 1 3.06 1.81 0.19 o 5 2 1 1.98 2.49 0.16 o 6 2 1 0.53 0.81 0.27 o 7 2 1 187.87 176.74 3.56 o 8 2 1 148.13 155.03 3.25 o -7 3 1 37.02 40.51 1.30 o -6 3 1 13.41 14.67 0.77 o -5 3 1 15.97 16.99 0.70 o -4 3 1 887.24 937.46 17.51 o -3 3 1 197.67 185.70 3.86 o -2 3 1 89.53 85.66 1.86 o -1 3 1 1606.06 1669.50 33.06 o 0 3 1 2393.98 2298.18 32.83 o 1 3 1 3681.39 3849.26 90.08 o 2 3 1 236.41 244.48 4.60 o 3 3 1 240.67 250.33 3.45 o 4 3 1 178.86 185.92 2.60 o 5 3 1 409.28 404.06 5.56 o 6 3 1 11.85 12.54 0.49 o 7 3 1 1.52 1.57 0.34 o 8 3 1 156.87 158.15 3.28 o -6 4 1 34.09 40.29 1.25 o -5 4 1 2.82 3.22 0.46 o -4 4 1 25.69 22.48 0.77 o -3 4 1 292.92 306.93 6.30 o -2 4 1 202.06 197.13 4.11 o -1 4 1 123.98 131.18 1.96 o 0 4 1 524.52 523.16 7.41 o 1 4 1 690.98 700.84 7.87 o 2 4 1 2129.21 2118.66 59.35 o 3 4 1 59.61 57.93 0.89 o 4 4 1 179.99 177.29 2.50 o 5 4 1 778.51 792.65 10.80 o 6 4 1 77.21 76.02 1.65 o 7 4 1 106.03 100.32 2.15 o 8 4 1 7.93 9.11 0.55 o -3 5 1 1.24 1.21 0.35 o -2 5 1 86.51 84.09 1.36 o -1 5 1 300.72 291.66 4.23 o 0 5 1 1.32 1.86 0.20 o 1 5 1 214.48 204.26 2.36 o 2 5 1 499.62 502.91 7.37 o 3 5 1 1006.51 1026.14 13.94 o 4 5 1 52.02 48.80 0.81 o 5 5 1 65.09 65.07 1.04 o 6 5 1 39.53 38.25 0.99 o 7 5 1 152.83 156.97 3.20 o 8 5 1 163.08 157.90 3.28 o -3 6 1 58.20 57.89 1.56 o -2 6 1 0.41 1.14 0.37 o -1 6 1 226.52 220.04 4.66 o 0 6 1 105.66 97.24 2.21 o 1 6 1 133.73 130.32 2.85 o 2 6 1 117.25 101.23 2.27 o 3 6 1 29.90 30.95 0.92 o 4 6 1 214.50 226.02 3.21 o 5 6 1 279.13 286.31 4.03 o 6 6 1 7.94 7.82 0.34 o 7 6 1 40.63 43.15 1.17 o 8 6 1 92.52 97.61 2.21 o -2 7 1 150.02 155.69 3.50 o -1 7 1 10.83 11.15 0.64 o 0 7 1 6.86 6.38 0.47 o 1 7 1 244.39 243.24 5.14 o 2 7 1 134.07 137.73 3.06 o 3 7 1 123.22 113.89 2.59 o 4 7 1 35.62 33.47 1.04 o 5 7 1 288.47 300.03 6.25 o 6 7 1 6.90 8.46 0.57 o -2 8 1 32.78 32.29 1.23 o -1 8 1 14.08 14.36 0.78 o 0 8 1 1.08 0.46 0.40 o 1 8 1 45.63 45.61 1.36 o 2 8 1 165.60 174.52 3.86 o 3 8 1 3.58 3.96 0.50 o 4 8 1 5.34 5.92 0.55 o 5 8 1 141.64 143.24 3.23 o 6 8 1 83.17 89.19 2.21 o 1 9 1 9.28 12.16 0.72 o 2 9 1 7.47 7.77 0.67 o 3 9 1 34.44 32.96 1.20 o 4 9 1 40.58 42.83 1.36 o 5 9 1 0.50 -0.02 0.56 o 6 9 1 0.82 0.78 0.61 o -5 -8 2 0.17 0.59 0.51 o -4 -8 2 30.44 33.20 1.17 o -3 -8 2 44.56 47.65 1.42 o -2 -8 2 104.97 102.84 2.49 o -1 -8 2 4.07 3.76 0.49 o 0 -8 2 31.62 30.11 1.10 o 1 -8 2 22.50 20.58 0.95 o -7 -7 2 5.48 6.59 0.60 o -6 -7 2 32.80 36.46 1.13 o -5 -7 2 106.74 112.88 1.78 o -4 -7 2 11.91 14.20 0.53 o -3 -7 2 1.10 0.49 0.36 o -2 -7 2 113.90 103.74 2.41 o -1 -7 2 221.13 222.24 4.77 o 0 -7 2 29.58 30.57 1.04 o 1 -7 2 24.85 23.32 0.93 o 2 -7 2 64.50 63.72 1.75 o 3 -7 2 66.80 74.50 1.30 o -8 -6 2 23.36 21.80 0.97 o -7 -6 2 28.07 31.17 1.03 o -6 -6 2 5.33 5.86 0.48 o -5 -6 2 94.66 93.58 2.04 o -4 -6 2 63.95 65.24 1.11 o -3 -6 2 184.07 180.63 2.63 o -2 -6 2 58.14 58.95 1.89 o -1 -6 2 8.69 7.95 0.31 o 0 -6 2 454.26 456.31 9.33 o 1 -6 2 382.64 374.69 7.74 o 2 -6 2 10.70 9.26 0.55 o 3 -6 2 1.21 1.76 0.32 o 4 -6 2 222.88 249.30 4.18 o -8 -5 2 27.08 26.85 1.01 o -7 -5 2 159.89 167.35 3.45 o -6 -5 2 70.84 73.24 1.67 o -5 -5 2 20.59 23.84 0.73 o -4 -5 2 404.49 408.88 5.66 o -3 -5 2 507.51 528.70 7.28 o -2 -5 2 108.02 93.40 2.27 o -1 -5 2 33.81 33.77 1.09 o 0 -5 2 15.68 18.56 1.14 o 1 -5 2 898.01 869.28 17.42 o 2 -5 2 1.39 1.73 0.32 o 3 -5 2 3.08 2.82 0.26 o 4 -5 2 33.34 33.85 0.71 o -8 -4 2 0.58 0.88 0.46 o -7 -4 2 20.15 22.75 0.82 o -6 -4 2 157.51 167.74 3.38 o -5 -4 2 71.04 68.30 1.51 o -4 -4 2 83.28 72.93 1.13 o -3 -4 2 558.77 547.35 7.49 o -2 -4 2 896.93 886.51 12.06 o -1 -4 2 98.76 112.65 1.65 o 0 -4 2 30.43 29.39 0.54 o 1 -4 2 1410.55 1461.02 29.04 o 2 -4 2 809.07 832.37 16.67 o 3 -4 2 8.64 7.68 0.29 o 4 -4 2 47.98 49.10 0.83 o 6 -4 2 19.98 21.07 0.96 o -8 -3 2 2.82 4.93 0.52 o -7 -3 2 23.66 20.91 0.77 o -6 -3 2 130.93 130.57 2.68 o -5 -3 2 409.80 422.26 8.00 o -4 -3 2 20.72 20.15 0.41 o -3 -3 2 21.37 22.79 0.42 o -2 -3 2 1881.21 1919.93 26.14 o -1 -3 2 387.17 351.07 4.83 o 0 -3 2 24.46 20.50 0.30 o 1 -3 2 31.93 40.00 0.99 o 2 -3 2 591.81 569.94 11.45 o 3 -3 2 883.37 900.19 11.26 o 4 -3 2 275.58 285.86 3.69 o 6 -3 2 33.72 30.10 1.04 o 7 -3 2 80.68 94.02 2.24 o -8 -2 2 160.05 153.07 3.22 o -7 -2 2 0.30 0.01 0.34 o -6 -2 2 27.18 26.09 0.76 o -5 -2 2 643.67 620.46 11.64 o -4 -2 2 834.84 879.44 11.93 o -3 -2 2 504.73 508.01 6.92 o -2 -2 2 19.03 15.88 0.30 o -1 -2 2 1135.40 1197.06 22.84 o 0 -2 2 707.60 806.55 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111.65 2.71 o